Entering Link 1 = C:\G09W\l1.exe PID= 4008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 05-Feb-2013 ****************************************** %chk=H:\homework\lab\3rd year\Computational\Mod 3\chairberny.chk --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2/1,2,3; 4//1; 5/5=2,38=5/2; 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=6,13=1/2; 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=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- chair opt berny --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.79969 -2.00055 -0.09384 C -3.43363 -0.77297 0.04487 H -2.90489 -2.77059 0.64483 H -2.18413 -2.21407 -0.94762 H -4.03762 -0.61553 0.92089 C -3.33914 0.26474 -0.8729 H -2.75054 0.16438 -1.7656 H -3.8493 1.19518 -0.71906 C -1.04958 -1.70298 -0.43302 C -0.96761 -0.66054 -1.34662 H -0.51627 -2.62098 -0.58309 H -1.65138 -1.61894 0.45254 H -0.34932 -0.80135 -2.21547 C -1.63131 0.55171 -1.21239 H -2.26217 0.74839 -0.36577 H -1.53468 1.32625 -1.94752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0722 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.074 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.3277 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3466 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.2849 calculate D2E/DX2 analytically ! ! R11 R(7,14) 1.3072 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0722 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.074 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0756 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.4197 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1212 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 95.719 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.4591 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 90.4457 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 83.6028 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 117.8473 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 124.3054 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 117.8473 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 95.9493 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A12 A(2,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A13 A(2,6,15) 94.443 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A15 A(7,6,15) 84.4837 calculate D2E/DX2 analytically ! ! A16 A(8,6,15) 90.8898 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 95.1517 calculate D2E/DX2 analytically ! ! A18 A(4,9,10) 94.7749 calculate D2E/DX2 analytically ! ! A19 A(4,9,11) 92.3284 calculate D2E/DX2 analytically ! ! A20 A(4,9,12) 82.6858 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 121.4197 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.1212 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 117.4591 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 117.8473 calculate D2E/DX2 analytically ! ! A25 A(9,10,14) 124.3054 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 117.8473 calculate D2E/DX2 analytically ! ! A27 A(1,12,9) 97.0549 calculate D2E/DX2 analytically ! ! A28 A(7,14,10) 96.295 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 83.3927 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 90.06 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 96.4468 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -94.0335 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 85.9665 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) 87.13 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,9) -92.87 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,9) -5.7039 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,9) -113.587 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,9) 124.7646 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,9) 7.1743 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) -86.232 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) 180.0 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,15) 93.768 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) -113.7382 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) 124.4624 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) 7.0712 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,14) -86.8784 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 93.1216 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,14) 4.99 calculate D2E/DX2 analytically ! ! D25 D(2,6,15,14) 114.7937 calculate D2E/DX2 analytically ! ! D26 D(7,6,15,14) -6.0913 calculate D2E/DX2 analytically ! ! D27 D(8,6,15,14) -123.5957 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,10) 114.724 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,15) -5.9854 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -123.636 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,13) -95.6701 calculate D2E/DX2 analytically ! ! D32 D(4,9,10,14) 84.3299 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 180.0 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 180.0 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) 0.0 calculate D2E/DX2 analytically ! ! D37 D(4,9,12,1) -5.7276 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) 85.4494 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,1) -94.5506 calculate D2E/DX2 analytically ! ! D40 D(9,10,14,7) -86.0651 calculate D2E/DX2 analytically ! ! D41 D(9,10,14,15) 0.0 calculate D2E/DX2 analytically ! ! D42 D(9,10,14,16) 180.0 calculate D2E/DX2 analytically ! ! D43 D(13,10,14,7) 93.9349 calculate D2E/DX2 analytically ! ! D44 D(13,10,14,15) 180.0 calculate D2E/DX2 analytically ! ! D45 D(13,10,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(7,14,15,6) 5.0117 calculate D2E/DX2 analytically ! ! D47 D(10,14,15,6) -88.371 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,6) 91.629 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -2.799688 -2.000549 -0.093836 2 6 0 -3.433626 -0.772969 0.044871 3 1 0 -2.904895 -2.770592 0.644834 4 1 0 -2.184134 -2.214074 -0.947616 5 1 0 -4.037621 -0.615528 0.920890 6 6 0 -3.339143 0.264735 -0.872904 7 1 0 -2.750538 0.164376 -1.765603 8 1 0 -3.849304 1.195184 -0.719060 9 6 0 -1.049584 -1.702983 -0.433019 10 6 0 -0.967615 -0.660544 -1.346623 11 1 0 -0.516274 -2.620984 -0.583094 12 1 0 -1.651384 -1.618940 0.452538 13 1 0 -0.349322 -0.801353 -2.215469 14 6 0 -1.631309 0.551710 -1.212393 15 1 0 -2.262170 0.748390 -0.365770 16 1 0 -1.534685 1.326251 -1.947524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388549 0.000000 3 H 1.072225 2.151745 0.000000 4 H 1.073983 2.150126 1.834422 0.000000 5 H 2.116703 1.075643 2.450220 3.079299 0.000000 6 C 2.455498 1.388549 3.421302 2.735712 2.116703 7 H 2.735712 2.150126 3.801061 2.578166 3.079299 8 H 3.421302 2.151745 4.298778 3.801061 2.450220 9 C 1.807334 2.603260 2.396609 1.346562 3.456009 10 C 2.592601 2.833744 3.488732 2.013102 3.816881 11 H 2.416256 3.510049 2.689926 1.755053 4.322466 12 H 1.327687 2.014508 1.713058 1.611967 2.630649 13 H 3.455965 3.823987 4.311634 2.640032 4.845084 14 C 3.021640 2.565899 4.013602 2.832894 3.421065 15 H 2.814168 1.963535 3.717210 3.020071 2.582246 16 H 4.012978 3.461552 5.038047 3.735706 4.273523 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072225 1.834422 0.000000 9 C 3.050818 2.855881 4.039755 0.000000 10 C 2.589343 2.008695 3.484493 1.388549 0.000000 11 H 4.047215 3.761448 5.068601 1.072225 2.151745 12 H 2.855443 3.050984 3.758029 1.073983 2.150126 13 H 3.446455 2.626947 4.298287 2.116703 1.075643 14 C 1.764739 1.307189 2.361554 2.455498 1.388549 15 H 1.284903 1.593458 1.686248 2.735712 2.150126 16 H 2.353230 1.691552 2.623693 3.421302 2.151745 11 12 13 14 15 11 H 0.000000 12 H 1.834422 0.000000 13 H 2.450220 3.079299 0.000000 14 C 3.421302 2.735712 2.116703 0.000000 15 H 3.801061 2.578166 3.079299 1.073983 0.000000 16 H 4.298778 3.801061 2.450220 1.072225 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.978747 1.133759 0.251239 2 6 0 -0.344758 1.368808 -0.096835 3 1 0 1.760094 1.810943 -0.032637 4 1 0 1.258060 0.264279 0.816419 5 1 0 -0.565297 2.256089 -0.663494 6 6 0 -1.402293 0.533792 0.238483 7 1 0 -1.241928 -0.365660 0.803026 8 1 0 -2.408331 0.760596 -0.054968 9 6 0 1.408133 -0.550113 -0.245406 10 6 0 0.341868 -1.374180 0.089352 11 1 0 2.414080 -0.797489 0.031259 12 1 0 1.254882 0.361204 -0.792629 13 1 0 0.555500 -2.274302 0.638124 14 6 0 -0.982037 -1.112697 -0.237713 15 1 0 -1.254692 -0.229484 -0.784551 16 1 0 -1.770330 -1.782390 0.044727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8642913 4.6735127 2.5356904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 242.8849885908 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.220374018 A.U. after 14 cycles Convg = 0.9736D-08 -V/T = 1.9949 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. 45 vectors produced by pass 0 Test12= 2.30D-11 1.96D-07 XBig12= 7.75D-02 1.13D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-11 1.96D-07 XBig12= 4.86D-03 2.31D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 4.63D-05 2.08D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 3.16D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.42D-09 8.48D-06. 8 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.44D-11 6.97D-07. Inverted reduced A of dimension 233 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -11.18416 -11.18117 -11.18065 -11.17872 -11.14886 Alpha occ. eigenvalues -- -11.14528 -1.21092 -1.11827 -1.02824 -0.86190 Alpha occ. eigenvalues -- -0.85989 -0.71435 -0.70080 -0.67208 -0.64560 Alpha occ. eigenvalues -- -0.63587 -0.59510 -0.57023 -0.53107 -0.52870 Alpha occ. eigenvalues -- -0.39668 -0.25792 -0.23748 Alpha virt. eigenvalues -- 0.14233 0.20982 0.26570 0.29119 0.31756 Alpha virt. eigenvalues -- 0.32422 0.33954 0.35653 0.35909 0.37166 Alpha virt. eigenvalues -- 0.38658 0.42002 0.42378 0.49619 0.52918 Alpha virt. eigenvalues -- 0.56155 0.63536 0.83896 0.89028 0.90935 Alpha virt. eigenvalues -- 0.94246 0.94756 0.98438 1.01671 1.04023 Alpha virt. eigenvalues -- 1.05625 1.07547 1.17355 1.19594 1.21946 Alpha virt. eigenvalues -- 1.22423 1.28533 1.29735 1.32266 1.32826 Alpha virt. eigenvalues -- 1.33609 1.36606 1.36849 1.39876 1.44264 Alpha virt. eigenvalues -- 1.46441 1.52903 1.58134 1.69836 1.70881 Alpha virt. eigenvalues -- 1.80567 2.07090 2.10151 2.15139 2.38434 Alpha virt. eigenvalues -- 2.69236 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.937430 0.418053 0.386937 0.398024 -0.037340 -0.118829 2 C 0.418053 5.499752 -0.038267 -0.022982 0.419004 0.389065 3 H 0.386937 -0.038267 0.420809 -0.010264 -0.001899 0.002212 4 H 0.398024 -0.022982 -0.010264 0.449578 0.001408 0.003482 5 H -0.037340 0.419004 -0.001899 0.001408 0.430842 -0.038980 6 C -0.118829 0.389065 0.002212 0.003482 -0.038980 5.985075 7 H 0.003914 -0.018284 -0.000100 0.002733 0.001384 0.382538 8 H 0.002136 -0.037313 -0.000015 -0.000094 -0.001824 0.388464 9 C -0.140602 -0.113767 -0.018570 -0.082182 0.000173 0.008731 10 C -0.113627 0.000979 0.003898 -0.065013 -0.000320 -0.111987 11 H -0.016016 0.003747 -0.000770 -0.001728 -0.000022 -0.000018 12 H -0.081852 -0.066183 -0.003233 -0.060745 -0.000320 0.000228 13 H 0.000180 -0.000353 -0.000025 -0.000347 0.000001 0.000312 14 C 0.008434 -0.121849 -0.000026 -0.000086 0.000346 -0.134329 15 H -0.000544 -0.072070 0.000042 -0.000777 -0.000223 -0.072474 16 H -0.000025 0.004391 0.000000 0.000033 -0.000030 -0.023044 7 8 9 10 11 12 1 C 0.003914 0.002136 -0.140602 -0.113627 -0.016016 -0.081852 2 C -0.018284 -0.037313 -0.113767 0.000979 0.003747 -0.066183 3 H -0.000100 -0.000015 -0.018570 0.003898 -0.000770 -0.003233 4 H 0.002733 -0.000094 -0.082182 -0.065013 -0.001728 -0.060745 5 H 0.001384 -0.001824 0.000173 -0.000320 -0.000022 -0.000320 6 C 0.382538 0.388464 0.008731 -0.111987 -0.000018 0.000228 7 H 0.445995 -0.008168 -0.000776 -0.065377 0.000055 -0.000800 8 H -0.008168 0.416409 -0.000045 0.004020 0.000000 0.000025 9 C -0.000776 -0.000045 5.937178 0.419308 0.385733 0.396211 10 C -0.065377 0.004020 0.419308 5.470508 -0.039000 -0.023400 11 H 0.000055 0.000000 0.385733 -0.039000 0.421311 -0.011123 12 H -0.000800 0.000025 0.396211 -0.023400 -0.011123 0.452404 13 H -0.000295 -0.000026 -0.037012 0.418240 -0.001959 0.001402 14 C -0.076266 -0.022880 -0.117957 0.392630 0.002233 0.003724 15 H -0.062977 -0.004388 0.003953 -0.019159 -0.000108 0.002569 16 H -0.003796 -0.000943 0.002126 -0.037240 -0.000014 -0.000102 13 14 15 16 1 C 0.000180 0.008434 -0.000544 -0.000025 2 C -0.000353 -0.121849 -0.072070 0.004391 3 H -0.000025 -0.000026 0.000042 0.000000 4 H -0.000347 -0.000086 -0.000777 0.000033 5 H 0.000001 0.000346 -0.000223 -0.000030 6 C 0.000312 -0.134329 -0.072474 -0.023044 7 H -0.000295 -0.076266 -0.062977 -0.003796 8 H -0.000026 -0.022880 -0.004388 -0.000943 9 C -0.037012 -0.117957 0.003953 0.002126 10 C 0.418240 0.392630 -0.019159 -0.037240 11 H -0.001959 0.002233 -0.000108 -0.000014 12 H 0.001402 0.003724 0.002569 -0.000102 13 H 0.429871 -0.038806 0.001373 -0.001857 14 C -0.038806 5.996005 0.380404 0.387999 15 H 0.001373 0.380404 0.446494 -0.008672 16 H -0.001857 0.387999 -0.008672 0.419618 Mulliken atomic charges: 1 1 C -0.646274 2 C -0.243925 3 H 0.259271 4 H 0.388960 5 H 0.227800 6 C -0.660446 7 H 0.400221 8 H 0.264643 9 C -0.642501 10 C -0.234461 11 H 0.257679 12 H 0.391194 13 H 0.229301 14 C -0.659577 15 H 0.406556 16 H 0.261558 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.001956 2 C -0.016124 6 C 0.004418 9 C 0.006373 10 C -0.005159 14 C 0.008536 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.949264 2 C -0.586129 3 H 0.601123 4 H 0.343414 5 H 0.572417 6 C -0.946405 7 H 0.346787 8 H 0.605714 9 C -0.946227 10 C -0.578436 11 H 0.606271 12 H 0.343854 13 H 0.575988 14 C -0.939886 15 H 0.350779 16 H 0.600001 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.004727 2 C -0.013712 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.006096 7 H 0.000000 8 H 0.000000 9 C 0.003898 10 C -0.002449 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.010894 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 538.3108 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0715 Y= -0.0355 Z= 0.0466 Tot= 0.0924 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3145 YY= -41.8936 ZZ= -44.1212 XY= 2.1974 XZ= 1.6090 YZ= -6.5851 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.4619 YY= -2.1172 ZZ= -4.3447 XY= 2.1974 XZ= 1.6090 YZ= -6.5851 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3717 YYY= -0.4907 ZZZ= 0.1450 XYY= 0.1897 XXY= 0.1204 XXZ= -0.0761 XZZ= -0.0492 YZZ= 0.0957 YYZ= 0.0264 XYZ= 0.1727 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -298.1226 YYYY= -334.6434 ZZZZ= -70.9774 XXXY= 3.7346 XXXZ= 8.0283 YYYX= 7.5927 YYYZ= -24.9385 ZZZX= 2.5110 ZZZY= -10.2717 XXYY= -103.7687 XXZZ= -74.7080 YYZZ= -75.0564 XXYZ= -10.5831 YYXZ= 0.7457 ZZXY= 0.5410 N-N= 2.428849885908D+02 E-N=-1.023455734118D+03 KE= 2.324128799883D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 75.515 -1.193 77.865 0.341 -1.815 31.218 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.109557651 -0.014707501 -0.005549813 2 6 -0.055461455 -0.028223134 -0.009188596 3 1 -0.001577644 -0.000575884 -0.001119230 4 1 -0.080837414 -0.050091131 -0.038507148 5 1 0.001958246 -0.000084666 -0.001523601 6 6 -0.105039970 -0.031119717 0.002139073 7 1 -0.088537043 -0.023904981 -0.055966375 8 1 -0.001936255 -0.001288092 -0.001935005 9 6 0.104470969 0.038302660 -0.004778705 10 6 0.053733448 0.010433994 0.017540390 11 1 -0.001136180 -0.000107939 0.000184827 12 1 0.089120955 0.022051574 0.050443003 13 1 -0.001899457 0.000199646 0.001505536 14 6 0.109899985 0.022669158 -0.002996587 15 1 0.084061187 0.055380895 0.047599286 16 1 0.002738278 0.001065117 0.002152943 ------------------------------------------------------------------- Cartesian Forces: Max 0.109899985 RMS 0.046098512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.121200714 RMS 0.025300943 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02683 0.00806 0.01140 0.01305 0.01391 Eigenvalues --- 0.01934 0.02400 0.02656 0.02851 0.03122 Eigenvalues --- 0.03363 0.04207 0.04876 0.05195 0.05588 Eigenvalues --- 0.05790 0.05914 0.07123 0.08411 0.08854 Eigenvalues --- 0.08983 0.09597 0.12182 0.12973 0.14863 Eigenvalues --- 0.15027 0.18308 0.19606 0.25361 0.28306 Eigenvalues --- 0.33353 0.35300 0.38184 0.38280 0.39118 Eigenvalues --- 0.40112 0.40175 0.40291 0.40375 0.41823 Eigenvalues --- 0.50917 0.55434 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R4 A27 1 0.31883 0.31201 -0.29861 -0.29411 -0.15887 A6 A20 A10 R1 R12 1 0.15742 0.15689 -0.15200 0.15147 0.14976 RFO step: Lambda0=1.450558128D-05 Lambda=-1.89614680D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02624901 RMS(Int)= 0.00048538 Iteration 2 RMS(Cart)= 0.00045504 RMS(Int)= 0.00001887 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00001887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62398 0.00462 0.00000 -0.00896 -0.00896 2.61501 R2 2.02621 -0.00020 0.00000 -0.00002 -0.00002 2.02619 R3 2.02953 0.02724 0.00000 -0.00322 -0.00324 2.02630 R4 2.50896 0.11702 0.00000 0.14690 0.14690 2.65586 R5 2.03267 -0.00235 0.00000 -0.00050 -0.00050 2.03217 R6 2.62398 0.01626 0.00000 -0.00250 -0.00250 2.62147 R7 2.54463 0.11473 0.00000 0.14518 0.14520 2.68983 R8 2.02953 0.03316 0.00000 -0.00380 -0.00380 2.02573 R9 2.02621 -0.00047 0.00000 -0.00028 -0.00028 2.02593 R10 2.42812 0.12120 0.00000 0.15332 0.15332 2.58144 R11 2.47023 0.11795 0.00000 0.15112 0.15112 2.62135 R12 2.62398 0.00554 0.00000 -0.00827 -0.00827 2.61571 R13 2.02621 -0.00050 0.00000 0.00007 0.00007 2.02629 R14 2.02953 0.02989 0.00000 -0.00244 -0.00244 2.02710 R15 2.03267 -0.00233 0.00000 -0.00044 -0.00044 2.03223 R16 2.62398 0.01302 0.00000 -0.00272 -0.00271 2.62127 R17 2.02953 0.03412 0.00000 -0.00376 -0.00376 2.02577 R18 2.02621 -0.00046 0.00000 -0.00033 -0.00033 2.02588 A1 2.11917 -0.00184 0.00000 -0.00036 -0.00035 2.11882 A2 2.11396 0.00569 0.00000 0.00406 0.00403 2.11800 A3 1.67061 0.00960 0.00000 0.00607 0.00612 1.67673 A4 2.05005 -0.00385 0.00000 -0.00371 -0.00368 2.04636 A5 1.57858 0.00534 0.00000 0.00035 0.00031 1.57889 A6 1.45914 -0.01386 0.00000 -0.00793 -0.00794 1.45120 A7 2.05682 0.00267 0.00000 0.00204 0.00203 2.05885 A8 2.16954 -0.00538 0.00000 -0.00346 -0.00351 2.16602 A9 2.05682 0.00272 0.00000 0.00142 0.00141 2.05823 A10 1.67463 0.01458 0.00000 0.00815 0.00816 1.68279 A11 2.11396 0.00409 0.00000 0.00450 0.00449 2.11845 A12 2.11917 -0.00047 0.00000 -0.00044 -0.00044 2.11874 A13 1.64834 0.01187 0.00000 0.00783 0.00784 1.65618 A14 2.05005 -0.00362 0.00000 -0.00406 -0.00405 2.04600 A15 1.47452 -0.01374 0.00000 -0.00769 -0.00769 1.46682 A16 1.58633 0.00453 0.00000 -0.00213 -0.00215 1.58418 A17 1.66071 0.01382 0.00000 0.00758 0.00758 1.66830 A18 1.65413 0.01082 0.00000 0.00724 0.00728 1.66142 A19 1.61143 0.00299 0.00000 -0.00224 -0.00228 1.60916 A20 1.44314 -0.01339 0.00000 -0.00745 -0.00746 1.43568 A21 2.11917 -0.00189 0.00000 -0.00047 -0.00047 2.11871 A22 2.11396 0.00625 0.00000 0.00444 0.00441 2.11838 A23 2.05005 -0.00436 0.00000 -0.00396 -0.00395 2.04610 A24 2.05682 0.00175 0.00000 0.00143 0.00141 2.05823 A25 2.16954 -0.00317 0.00000 -0.00255 -0.00257 2.16696 A26 2.05682 0.00143 0.00000 0.00112 0.00109 2.05792 A27 1.69393 0.01204 0.00000 0.00692 0.00694 1.70087 A28 1.68066 0.00762 0.00000 0.00351 0.00353 1.68420 A29 1.45548 -0.01215 0.00000 -0.00675 -0.00675 1.44872 A30 1.57184 0.00604 0.00000 -0.00036 -0.00038 1.57146 A31 2.11396 0.00277 0.00000 0.00387 0.00386 2.11782 A32 2.11917 0.00025 0.00000 0.00006 0.00006 2.11923 A33 2.05005 -0.00302 0.00000 -0.00393 -0.00392 2.04613 A34 1.68331 0.01144 0.00000 0.00644 0.00645 1.68976 D1 0.00000 0.00461 0.00000 0.00378 0.00378 0.00378 D2 3.14159 -0.00591 0.00000 -0.00976 -0.00976 3.13183 D3 -3.14159 0.00276 0.00000 0.00506 0.00506 -3.13653 D4 0.00000 -0.00775 0.00000 -0.00848 -0.00848 -0.00848 D5 -1.64119 -0.00738 0.00000 -0.00034 -0.00033 -1.64152 D6 1.50040 -0.01789 0.00000 -0.01388 -0.01387 1.48653 D7 1.52071 0.00137 0.00000 0.00371 0.00369 1.52440 D8 -1.62089 -0.00040 0.00000 0.00494 0.00492 -1.61597 D9 -0.09955 -0.00110 0.00000 0.00168 0.00164 -0.09792 D10 -1.98247 0.00084 0.00000 0.00195 0.00195 -1.98052 D11 2.17755 0.00136 0.00000 0.00183 0.00182 2.17937 D12 0.12521 0.00520 0.00000 0.00522 0.00516 0.13037 D13 0.00000 0.00839 0.00000 0.00853 0.00854 0.00854 D14 3.14159 0.00456 0.00000 0.01038 0.01038 -3.13121 D15 -1.50503 0.01717 0.00000 0.01264 0.01264 -1.49240 D16 3.14159 -0.00213 0.00000 -0.00501 -0.00500 3.13659 D17 0.00000 -0.00595 0.00000 -0.00316 -0.00316 -0.00316 D18 1.63656 0.00665 0.00000 -0.00090 -0.00090 1.63566 D19 -1.98511 0.00039 0.00000 0.00174 0.00173 -1.98337 D20 2.17228 0.00085 0.00000 0.00177 0.00176 2.17404 D21 0.12342 0.00535 0.00000 0.00533 0.00528 0.12869 D22 -1.51631 -0.00368 0.00000 -0.00496 -0.00494 -1.52125 D23 1.62528 0.00000 0.00000 -0.00674 -0.00671 1.61857 D24 0.08709 0.00165 0.00000 -0.00076 -0.00075 0.08634 D25 2.00353 -0.00244 0.00000 -0.00205 -0.00206 2.00147 D26 -0.10631 -0.00532 0.00000 -0.00580 -0.00577 -0.11208 D27 -2.15715 -0.00168 0.00000 -0.00219 -0.00220 -2.15935 D28 2.00231 -0.00391 0.00000 -0.00265 -0.00264 1.99967 D29 -0.10447 -0.00546 0.00000 -0.00590 -0.00587 -0.11034 D30 -2.15785 -0.00235 0.00000 -0.00239 -0.00239 -2.16024 D31 -1.66976 -0.00580 0.00000 0.00146 0.00148 -1.66828 D32 1.47183 -0.01612 0.00000 -0.01164 -0.01161 1.46022 D33 0.00000 0.00418 0.00000 0.00326 0.00326 0.00326 D34 3.14159 -0.00613 0.00000 -0.00984 -0.00984 3.13176 D35 3.14159 0.00322 0.00000 0.00573 0.00571 -3.13588 D36 0.00000 -0.00709 0.00000 -0.00737 -0.00738 -0.00738 D37 -0.09997 -0.00099 0.00000 0.00172 0.00168 -0.09829 D38 1.49137 0.00293 0.00000 0.00523 0.00521 1.49659 D39 -1.65022 0.00201 0.00000 0.00760 0.00757 -1.64265 D40 -1.50212 0.01757 0.00000 0.01296 0.01295 -1.48917 D41 0.00000 0.00809 0.00000 0.00742 0.00742 0.00742 D42 3.14159 0.00567 0.00000 0.01120 0.01120 -3.13039 D43 1.63947 0.00726 0.00000 -0.00014 -0.00014 1.63933 D44 3.14159 -0.00222 0.00000 -0.00567 -0.00567 3.13593 D45 0.00000 -0.00464 0.00000 -0.00189 -0.00189 -0.00189 D46 0.08747 0.00162 0.00000 -0.00076 -0.00075 0.08672 D47 -1.54237 0.00019 0.00000 -0.00052 -0.00051 -1.54288 D48 1.59923 0.00252 0.00000 -0.00416 -0.00414 1.59509 Item Value Threshold Converged? Maximum Force 0.121201 0.000450 NO RMS Force 0.025301 0.000300 NO Maximum Displacement 0.089569 0.001800 NO RMS Displacement 0.026431 0.001200 NO Predicted change in Energy=-6.735231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.834422 -2.005417 -0.095074 2 6 0 -3.465039 -0.781806 0.046403 3 1 0 -2.929136 -2.771979 0.648601 4 1 0 -2.229756 -2.225557 -0.952792 5 1 0 -4.054450 -0.617549 0.930741 6 6 0 -3.372114 0.252123 -0.873785 7 1 0 -2.795796 0.149934 -1.771857 8 1 0 -3.872231 1.187123 -0.715648 9 6 0 -1.016972 -1.690749 -0.433949 10 6 0 -0.936378 -0.653917 -1.347418 11 1 0 -0.494824 -2.614245 -0.589731 12 1 0 -1.606275 -1.604491 0.458211 13 1 0 -0.333713 -0.802110 -2.225677 14 6 0 -1.595534 0.558737 -1.209312 15 1 0 -2.214772 0.763051 -0.358450 16 1 0 -1.509879 1.328980 -1.950042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383806 0.000000 3 H 1.072213 2.147236 0.000000 4 H 1.072270 2.146796 1.830893 0.000000 5 H 2.113514 1.075378 2.446938 3.076182 0.000000 6 C 2.447854 1.387224 3.414540 2.729491 2.116182 7 H 2.731050 2.149907 3.796574 2.575699 3.078519 8 H 3.413864 2.150165 4.292446 3.794779 2.449621 9 C 1.875360 2.655174 2.448948 1.423398 3.498630 10 C 2.645277 2.890195 3.527232 2.073309 3.861827 11 H 2.467605 3.547489 2.735730 1.814629 4.355406 12 H 1.405422 2.073981 1.774609 1.662944 2.681585 13 H 3.498709 3.868846 4.344891 2.690988 4.882717 14 C 3.057983 2.620864 4.040298 2.867112 3.465508 15 H 2.849167 2.028216 3.744450 3.047170 2.636757 16 H 4.039001 3.501981 5.058172 3.761312 4.308449 6 7 8 9 10 6 C 0.000000 7 H 1.071970 0.000000 8 H 1.072077 1.830315 0.000000 9 C 3.084623 2.888309 4.063743 0.000000 10 C 2.641599 2.069725 3.522470 1.384176 0.000000 11 H 4.071308 3.785839 5.086563 1.072264 2.147544 12 H 2.887804 3.076714 3.782275 1.072693 2.147709 13 H 3.488681 2.678468 4.331090 2.113483 1.075409 14 C 1.833801 1.387158 2.412866 2.448696 1.387116 15 H 1.366037 1.646579 1.747740 2.731586 2.149454 16 H 2.405383 1.753706 2.669187 3.414712 2.150335 11 12 13 14 15 11 H 0.000000 12 H 1.831150 0.000000 13 H 2.446653 3.076766 0.000000 14 C 3.415151 2.731356 2.115915 0.000000 15 H 3.797083 2.577297 3.078092 1.071992 0.000000 16 H 4.292995 3.796608 2.449671 1.072050 1.830387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.546025 1.413417 0.253302 2 6 0 -1.389435 0.376495 -0.104987 3 1 0 -0.743510 2.423467 -0.047432 4 1 0 0.332890 1.239514 0.842393 5 1 0 -2.253176 0.611956 -0.700763 6 6 0 -1.182377 -0.950255 0.243227 7 1 0 -0.337054 -1.247509 0.831604 8 1 0 -1.860071 -1.721172 -0.066235 9 6 0 1.199828 0.946787 -0.247924 10 6 0 1.392736 -0.379508 0.098011 11 1 0 1.895259 1.707791 0.047032 12 1 0 0.347099 1.256281 -0.820406 13 1 0 2.264055 -0.627265 0.677600 14 6 0 0.525773 -1.407302 -0.242733 15 1 0 -0.361736 -1.221616 -0.814586 16 1 0 0.713243 -2.419258 0.057419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8635398 4.4493769 2.4780681 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.3304521280 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.287794934 A.U. after 17 cycles Convg = 0.3729D-08 -V/T = 1.9961 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.092421244 -0.013584015 -0.010608610 2 6 -0.044543242 -0.023071787 -0.010307366 3 1 -0.000074055 -0.000073527 -0.000182302 4 1 -0.073479933 -0.042107050 -0.030911978 5 1 0.002427868 0.000531986 -0.000413953 6 6 -0.086337078 -0.029581609 -0.004263058 7 1 -0.080082330 -0.021691626 -0.045229232 8 1 -0.000346846 -0.000372420 -0.000841087 9 6 0.087564109 0.035074512 0.001926925 10 6 0.043046462 0.009289539 0.016283162 11 1 -0.002024578 -0.000750785 -0.000546889 12 1 0.080246435 0.019918121 0.040084408 13 1 -0.002423944 -0.000304112 0.000307803 14 6 0.090994473 0.019575553 0.005282904 15 1 0.076481717 0.046710900 0.038447886 16 1 0.000972186 0.000436319 0.000971387 ------------------------------------------------------------------- Cartesian Forces: Max 0.092421244 RMS 0.039432426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.104051050 RMS 0.021290783 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02688 0.00806 0.01179 0.01307 0.01391 Eigenvalues --- 0.01963 0.02434 0.02655 0.02851 0.03124 Eigenvalues --- 0.03446 0.04212 0.04876 0.05203 0.05589 Eigenvalues --- 0.05771 0.05925 0.07121 0.08447 0.08855 Eigenvalues --- 0.08983 0.09596 0.12182 0.13165 0.14862 Eigenvalues --- 0.15026 0.18335 0.19604 0.25342 0.28283 Eigenvalues --- 0.33347 0.35300 0.37538 0.38272 0.39104 Eigenvalues --- 0.40112 0.40175 0.40288 0.40374 0.41820 Eigenvalues --- 0.50916 0.55239 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R4 A27 1 0.32213 0.31511 -0.29575 -0.29111 -0.15843 A6 A20 R1 A10 R12 1 0.15690 0.15657 0.15242 -0.15170 0.15081 RFO step: Lambda0=4.083239161D-05 Lambda=-1.58461789D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.02558977 RMS(Int)= 0.00040387 Iteration 2 RMS(Cart)= 0.00038588 RMS(Int)= 0.00003239 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61501 0.00201 0.00000 -0.01275 -0.01279 2.60223 R2 2.02619 -0.00007 0.00000 0.00032 0.00032 2.02651 R3 2.02630 0.01754 0.00000 -0.00884 -0.00887 2.01742 R4 2.65586 0.10091 0.00000 0.15462 0.15463 2.81049 R5 2.03217 -0.00159 0.00000 -0.00001 -0.00001 2.03216 R6 2.62147 0.01073 0.00000 0.00009 0.00012 2.62159 R7 2.68983 0.09910 0.00000 0.15306 0.15307 2.84290 R8 2.02573 0.02159 0.00000 -0.00728 -0.00726 2.01847 R9 2.02593 -0.00029 0.00000 -0.00021 -0.00021 2.02572 R10 2.58144 0.10405 0.00000 0.14525 0.14525 2.72669 R11 2.62135 0.10148 0.00000 0.14324 0.14324 2.76458 R12 2.61571 0.00265 0.00000 -0.01219 -0.01222 2.60350 R13 2.02629 -0.00026 0.00000 0.00048 0.00048 2.02676 R14 2.02710 0.01940 0.00000 -0.00862 -0.00865 2.01844 R15 2.03223 -0.00157 0.00000 0.00003 0.00003 2.03225 R16 2.62127 0.00858 0.00000 0.00016 0.00019 2.62146 R17 2.02577 0.02225 0.00000 -0.00722 -0.00719 2.01858 R18 2.02588 -0.00028 0.00000 -0.00025 -0.00025 2.02563 A1 2.11882 -0.00120 0.00000 -0.00035 -0.00031 2.11851 A2 2.11800 0.00424 0.00000 0.00307 0.00297 2.12097 A3 1.67673 0.00716 0.00000 0.00306 0.00309 1.67981 A4 2.04636 -0.00305 0.00000 -0.00273 -0.00269 2.04367 A5 1.57889 0.00349 0.00000 -0.00131 -0.00136 1.57753 A6 1.45120 -0.01028 0.00000 -0.00828 -0.00827 1.44293 A7 2.05885 0.00206 0.00000 0.00255 0.00253 2.06139 A8 2.16602 -0.00403 0.00000 -0.00258 -0.00262 2.16340 A9 2.05823 0.00187 0.00000 -0.00011 -0.00013 2.05811 A10 1.68279 0.01076 0.00000 0.00829 0.00829 1.69108 A11 2.11845 0.00329 0.00000 0.00364 0.00366 2.12211 A12 2.11874 -0.00033 0.00000 -0.00063 -0.00067 2.11807 A13 1.65618 0.00891 0.00000 0.00609 0.00613 1.66231 A14 2.04600 -0.00297 0.00000 -0.00300 -0.00300 2.04300 A15 1.46682 -0.00967 0.00000 0.00058 0.00055 1.46737 A16 1.58418 0.00257 0.00000 -0.00423 -0.00424 1.57993 A17 1.66830 0.00973 0.00000 -0.00044 -0.00042 1.66788 A18 1.66142 0.00813 0.00000 0.00403 0.00406 1.66548 A19 1.60916 0.00153 0.00000 -0.00328 -0.00332 1.60583 A20 1.43568 -0.00984 0.00000 -0.00771 -0.00769 1.42799 A21 2.11871 -0.00127 0.00000 -0.00065 -0.00061 2.11809 A22 2.11838 0.00470 0.00000 0.00336 0.00328 2.12166 A23 2.04610 -0.00344 0.00000 -0.00273 -0.00271 2.04339 A24 2.05823 0.00134 0.00000 0.00205 0.00202 2.06026 A25 2.16696 -0.00239 0.00000 -0.00182 -0.00184 2.16513 A26 2.05792 0.00095 0.00000 -0.00036 -0.00038 2.05754 A27 1.70087 0.00891 0.00000 0.00746 0.00746 1.70833 A28 1.68420 0.00549 0.00000 0.00231 0.00235 1.68655 A29 1.44872 -0.00845 0.00000 0.00130 0.00128 1.45000 A30 1.57146 0.00383 0.00000 -0.00249 -0.00251 1.56895 A31 2.11782 0.00235 0.00000 0.00346 0.00349 2.12131 A32 2.11923 0.00019 0.00000 -0.00045 -0.00048 2.11875 A33 2.04613 -0.00253 0.00000 -0.00301 -0.00300 2.04313 A34 1.68976 0.00793 0.00000 -0.00159 -0.00156 1.68820 D1 0.00378 0.00345 0.00000 -0.00040 -0.00039 0.00339 D2 3.13183 -0.00550 0.00000 -0.01322 -0.01322 3.11861 D3 -3.13653 0.00255 0.00000 0.00699 0.00701 -3.12952 D4 -0.00848 -0.00640 0.00000 -0.00583 -0.00582 -0.01430 D5 -1.64152 -0.00493 0.00000 -0.00069 -0.00065 -1.64217 D6 1.48653 -0.01388 0.00000 -0.01351 -0.01348 1.47305 D7 1.52440 0.00136 0.00000 0.00041 0.00038 1.52478 D8 -1.61597 0.00049 0.00000 0.00751 0.00748 -1.60849 D9 -0.09792 -0.00047 0.00000 0.00210 0.00204 -0.09587 D10 -1.98052 0.00099 0.00000 0.00280 0.00284 -1.97768 D11 2.17937 0.00121 0.00000 0.00309 0.00310 2.18247 D12 0.13037 0.00419 0.00000 0.00523 0.00517 0.13554 D13 0.00854 0.00710 0.00000 0.01043 0.01046 0.01899 D14 -3.13121 0.00440 0.00000 0.00721 0.00722 -3.12399 D15 -1.49240 0.01289 0.00000 0.00590 0.00591 -1.48648 D16 3.13659 -0.00185 0.00000 -0.00237 -0.00233 3.13426 D17 -0.00316 -0.00455 0.00000 -0.00559 -0.00557 -0.00872 D18 1.63566 0.00395 0.00000 -0.00689 -0.00687 1.62879 D19 -1.98337 0.00064 0.00000 0.00254 0.00258 -1.98080 D20 2.17404 0.00089 0.00000 0.00321 0.00323 2.17727 D21 0.12869 0.00430 0.00000 0.00533 0.00527 0.13396 D22 -1.52125 -0.00343 0.00000 -0.00906 -0.00903 -1.53029 D23 1.61857 -0.00083 0.00000 -0.00597 -0.00593 1.61264 D24 0.08634 0.00090 0.00000 -0.00185 -0.00179 0.08455 D25 2.00147 -0.00197 0.00000 -0.00088 -0.00080 2.00066 D26 -0.11208 -0.00430 0.00000 -0.00413 -0.00410 -0.11618 D27 -2.15935 -0.00140 0.00000 -0.00156 -0.00153 -2.16088 D28 1.99967 -0.00295 0.00000 -0.00086 -0.00079 1.99889 D29 -0.11034 -0.00441 0.00000 -0.00425 -0.00421 -0.11455 D30 -2.16024 -0.00186 0.00000 -0.00148 -0.00144 -2.16169 D31 -1.66828 -0.00358 0.00000 0.00084 0.00088 -1.66739 D32 1.46022 -0.01232 0.00000 -0.01132 -0.01128 1.44895 D33 0.00326 0.00310 0.00000 -0.00062 -0.00061 0.00265 D34 3.13176 -0.00564 0.00000 -0.01278 -0.01277 3.11898 D35 -3.13588 0.00290 0.00000 0.00734 0.00735 -3.12853 D36 -0.00738 -0.00583 0.00000 -0.00482 -0.00481 -0.01219 D37 -0.09829 -0.00038 0.00000 0.00211 0.00205 -0.09623 D38 1.49659 0.00265 0.00000 0.00177 0.00175 1.49834 D39 -1.64265 0.00246 0.00000 0.00941 0.00939 -1.63326 D40 -1.48917 0.01321 0.00000 0.00630 0.00631 -1.48286 D41 0.00742 0.00676 0.00000 0.00945 0.00947 0.01690 D42 -3.13039 0.00524 0.00000 0.00789 0.00789 -3.12250 D43 1.63933 0.00448 0.00000 -0.00584 -0.00582 1.63352 D44 3.13593 -0.00197 0.00000 -0.00268 -0.00265 3.13327 D45 -0.00189 -0.00349 0.00000 -0.00425 -0.00423 -0.00612 D46 0.08672 0.00088 0.00000 -0.00188 -0.00182 0.08490 D47 -1.54288 -0.00026 0.00000 -0.00508 -0.00506 -1.54793 D48 1.59509 0.00120 0.00000 -0.00357 -0.00354 1.59155 Item Value Threshold Converged? Maximum Force 0.104051 0.000450 NO RMS Force 0.021291 0.000300 NO Maximum Displacement 0.090978 0.001800 NO RMS Displacement 0.025736 0.001200 NO Predicted change in Energy=-5.669810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.870859 -2.011028 -0.097851 2 6 0 -3.493792 -0.791463 0.046547 3 1 0 -2.954307 -2.772986 0.652124 4 1 0 -2.277899 -2.236735 -0.956436 5 1 0 -4.068560 -0.618615 0.938841 6 6 0 -3.400516 0.240311 -0.876115 7 1 0 -2.839488 0.134583 -1.778871 8 1 0 -3.890639 1.179752 -0.713831 9 6 0 -0.982863 -1.677609 -0.433486 10 6 0 -0.907349 -0.648375 -1.346208 11 1 0 -0.472323 -2.606637 -0.596419 12 1 0 -1.558847 -1.589840 0.461727 13 1 0 -0.320856 -0.802252 -2.234398 14 6 0 -1.564597 0.565049 -1.204773 15 1 0 -2.168857 0.776926 -0.349786 16 1 0 -1.489539 1.331050 -1.950843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377038 0.000000 3 H 1.072384 2.141075 0.000000 4 H 1.067574 2.138500 1.825530 0.000000 5 H 2.109036 1.075371 2.442351 3.068689 0.000000 6 C 2.440237 1.387286 3.408016 2.720749 2.116153 7 H 2.725886 2.148913 3.791685 2.571950 3.076343 8 H 3.405945 2.149733 4.285638 3.785786 2.448900 9 C 1.946369 2.705634 2.502997 1.504399 3.539248 10 C 2.696404 2.941077 3.563333 2.133827 3.900717 11 H 2.521169 3.582951 2.783303 1.877909 4.386590 12 H 1.487247 2.133962 1.839400 1.716594 2.733053 13 H 3.539561 3.907730 4.376170 2.742434 4.914108 14 C 3.093181 2.669779 4.064706 2.901804 3.502281 15 H 2.885995 2.091023 3.771290 3.076047 2.686441 16 H 4.063386 3.537182 5.075834 3.786746 4.336222 6 7 8 9 10 6 C 0.000000 7 H 1.068129 0.000000 8 H 1.071964 1.825269 0.000000 9 C 3.117593 2.922526 4.086352 0.000000 10 C 2.688240 2.129174 3.555555 1.377711 0.000000 11 H 4.093611 3.809980 5.102491 1.072516 2.141547 12 H 2.920791 3.103861 3.806552 1.068114 2.139962 13 H 3.523660 2.725559 4.357042 2.108977 1.075422 14 C 1.893164 1.462955 2.455474 2.441887 1.387219 15 H 1.442901 1.704299 1.805362 2.727331 2.148428 16 H 2.448793 1.812035 2.705249 3.407509 2.150035 11 12 13 14 15 11 H 0.000000 12 H 1.825946 0.000000 13 H 2.441663 3.069528 0.000000 14 C 3.409215 2.724115 2.115782 0.000000 15 H 3.793093 2.575315 3.075822 1.068188 0.000000 16 H 4.286557 3.789049 2.448919 1.071919 1.825352 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.826184 1.292150 0.256565 2 6 0 -1.459176 0.126528 -0.113409 3 1 0 -1.188301 2.249788 -0.062505 4 1 0 0.050031 1.282170 0.866370 5 1 0 -2.331354 0.199918 -0.738184 6 6 0 -1.022518 -1.140155 0.246324 7 1 0 -0.159162 -1.281249 0.859193 8 1 0 -1.539102 -2.021438 -0.078621 9 6 0 1.046369 1.138261 -0.251583 10 6 0 1.462820 -0.125122 0.106913 11 1 0 1.582053 2.012646 0.062717 12 1 0 0.172101 1.291110 -0.845855 13 1 0 2.344235 -0.212888 0.716780 14 6 0 0.799253 -1.291084 -0.246058 15 1 0 -0.086008 -1.271237 -0.843506 16 1 0 1.152118 -2.252287 0.071095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8662689 4.2514710 2.4258298 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.1123178153 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.344565489 A.U. after 15 cycles Convg = 0.4852D-08 -V/T = 1.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.077394916 -0.012887970 -0.011606444 2 6 -0.036076980 -0.018318917 -0.009539333 3 1 0.000685125 0.000211954 0.000378467 4 1 -0.064683325 -0.035641181 -0.026334574 5 1 0.002497628 0.000828407 0.000145537 6 6 -0.069571459 -0.025875956 -0.007926923 7 1 -0.071202441 -0.020165944 -0.038861667 8 1 0.000494545 0.000149834 -0.000200197 9 6 0.073332454 0.030011805 0.004915248 10 6 0.034737719 0.008134255 0.013733962 11 1 -0.002324229 -0.001004477 -0.000947410 12 1 0.070285572 0.017957787 0.033483060 13 1 -0.002542175 -0.000496652 -0.000304904 14 6 0.073354493 0.017003149 0.009313309 15 1 0.068402664 0.040007236 0.033496501 16 1 0.000005327 0.000086669 0.000255368 ------------------------------------------------------------------- Cartesian Forces: Max 0.077394916 RMS 0.033557765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.088506689 RMS 0.017882788 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.02682 0.00806 0.01212 0.01311 0.01391 Eigenvalues --- 0.01992 0.02464 0.02650 0.02849 0.03120 Eigenvalues --- 0.03568 0.04211 0.04878 0.05208 0.05582 Eigenvalues --- 0.05636 0.06084 0.07119 0.08484 0.08850 Eigenvalues --- 0.08983 0.09594 0.12182 0.13489 0.14858 Eigenvalues --- 0.15022 0.18399 0.19597 0.25289 0.28221 Eigenvalues --- 0.33352 0.35297 0.36681 0.38269 0.39097 Eigenvalues --- 0.40112 0.40175 0.40284 0.40373 0.41815 Eigenvalues --- 0.50913 0.55039 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R4 A27 1 0.32497 0.31826 -0.29201 -0.28767 -0.15748 A6 A20 R1 A10 R12 1 0.15607 0.15580 0.15246 -0.15109 0.15099 RFO step: Lambda0=1.253484928D-04 Lambda=-1.30797482D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.396 Iteration 1 RMS(Cart)= 0.02521888 RMS(Int)= 0.00032877 Iteration 2 RMS(Cart)= 0.00032235 RMS(Int)= 0.00004428 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00004428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60223 0.00146 0.00000 -0.01227 -0.01232 2.58990 R2 2.02651 0.00006 0.00000 0.00059 0.00059 2.02710 R3 2.01742 0.01244 0.00000 -0.00715 -0.00720 2.01022 R4 2.81049 0.08601 0.00000 0.15736 0.15737 2.96786 R5 2.03216 -0.00108 0.00000 0.00014 0.00014 2.03230 R6 2.62159 0.00798 0.00000 0.00375 0.00380 2.62539 R7 2.84290 0.08454 0.00000 0.15550 0.15551 2.99841 R8 2.01847 0.01463 0.00000 -0.00679 -0.00676 2.01171 R9 2.02572 -0.00013 0.00000 -0.00008 -0.00008 2.02564 R10 2.72669 0.08851 0.00000 0.14222 0.14222 2.86891 R11 2.76458 0.08643 0.00000 0.13995 0.13995 2.90453 R12 2.60350 0.00182 0.00000 -0.01204 -0.01209 2.59141 R13 2.02676 -0.00009 0.00000 0.00069 0.00069 2.02745 R14 2.01844 0.01374 0.00000 -0.00725 -0.00731 2.01113 R15 2.03225 -0.00106 0.00000 0.00017 0.00017 2.03242 R16 2.62146 0.00648 0.00000 0.00377 0.00382 2.62528 R17 2.01858 0.01510 0.00000 -0.00672 -0.00666 2.01192 R18 2.02563 -0.00012 0.00000 -0.00009 -0.00009 2.02555 A1 2.11851 -0.00065 0.00000 0.00009 0.00015 2.11866 A2 2.12097 0.00288 0.00000 0.00146 0.00134 2.12231 A3 1.67981 0.00514 0.00000 0.00087 0.00088 1.68069 A4 2.04367 -0.00222 0.00000 -0.00161 -0.00157 2.04210 A5 1.57753 0.00216 0.00000 -0.00163 -0.00168 1.57585 A6 1.44293 -0.00721 0.00000 -0.00649 -0.00647 1.43647 A7 2.06139 0.00154 0.00000 0.00255 0.00254 2.06392 A8 2.16340 -0.00287 0.00000 -0.00152 -0.00155 2.16186 A9 2.05811 0.00117 0.00000 -0.00129 -0.00130 2.05681 A10 1.69108 0.00754 0.00000 0.00643 0.00640 1.69748 A11 2.12211 0.00270 0.00000 0.00352 0.00355 2.12567 A12 2.11807 -0.00033 0.00000 -0.00121 -0.00127 2.11680 A13 1.66231 0.00645 0.00000 0.00420 0.00424 1.66655 A14 2.04300 -0.00238 0.00000 -0.00233 -0.00234 2.04066 A15 1.46737 -0.00589 0.00000 0.00966 0.00960 1.47698 A16 1.57993 0.00112 0.00000 -0.00570 -0.00570 1.57423 A17 1.66788 0.00595 0.00000 -0.00934 -0.00930 1.65858 A18 1.66548 0.00592 0.00000 0.00187 0.00188 1.66736 A19 1.60583 0.00054 0.00000 -0.00337 -0.00341 1.60242 A20 1.42799 -0.00679 0.00000 -0.00568 -0.00566 1.42233 A21 2.11809 -0.00074 0.00000 -0.00032 -0.00027 2.11782 A22 2.12166 0.00327 0.00000 0.00180 0.00168 2.12333 A23 2.04339 -0.00253 0.00000 -0.00155 -0.00151 2.04188 A24 2.06026 0.00099 0.00000 0.00217 0.00215 2.06240 A25 2.16513 -0.00164 0.00000 -0.00085 -0.00087 2.16425 A26 2.05754 0.00051 0.00000 -0.00154 -0.00155 2.05599 A27 1.70833 0.00614 0.00000 0.00553 0.00550 1.71383 A28 1.68655 0.00374 0.00000 0.00086 0.00090 1.68745 A29 1.45000 -0.00493 0.00000 0.01042 0.01038 1.46038 A30 1.56895 0.00214 0.00000 -0.00402 -0.00403 1.56493 A31 2.12131 0.00203 0.00000 0.00358 0.00363 2.12494 A32 2.11875 0.00002 0.00000 -0.00126 -0.00133 2.11742 A33 2.04313 -0.00205 0.00000 -0.00230 -0.00232 2.04081 A34 1.68820 0.00454 0.00000 -0.01076 -0.01071 1.67749 D1 0.00339 0.00256 0.00000 -0.00215 -0.00214 0.00126 D2 3.11861 -0.00485 0.00000 -0.01366 -0.01366 3.10496 D3 -3.12952 0.00211 0.00000 0.00623 0.00627 -3.12325 D4 -0.01430 -0.00531 0.00000 -0.00528 -0.00525 -0.01955 D5 -1.64217 -0.00307 0.00000 -0.00078 -0.00072 -1.64290 D6 1.47305 -0.01049 0.00000 -0.01229 -0.01224 1.46081 D7 1.52478 0.00126 0.00000 -0.00110 -0.00113 1.52365 D8 -1.60849 0.00082 0.00000 0.00693 0.00691 -1.60157 D9 -0.09587 -0.00012 0.00000 0.00196 0.00191 -0.09396 D10 -1.97768 0.00118 0.00000 0.00409 0.00416 -1.97352 D11 2.18247 0.00117 0.00000 0.00415 0.00417 2.18663 D12 0.13554 0.00329 0.00000 0.00517 0.00512 0.14066 D13 0.01899 0.00635 0.00000 0.01440 0.01444 0.03343 D14 -3.12399 0.00394 0.00000 0.00459 0.00460 -3.11939 D15 -1.48648 0.00919 0.00000 0.00030 0.00033 -1.48615 D16 3.13426 -0.00106 0.00000 0.00296 0.00301 3.13727 D17 -0.00872 -0.00346 0.00000 -0.00684 -0.00682 -0.01554 D18 1.62879 0.00179 0.00000 -0.01113 -0.01109 1.61769 D19 -1.98080 0.00090 0.00000 0.00380 0.00388 -1.97692 D20 2.17727 0.00099 0.00000 0.00439 0.00442 2.18168 D21 0.13396 0.00339 0.00000 0.00528 0.00523 0.13919 D22 -1.53029 -0.00334 0.00000 -0.01281 -0.01279 -1.54308 D23 1.61264 -0.00104 0.00000 -0.00340 -0.00337 1.60927 D24 0.08455 0.00044 0.00000 -0.00224 -0.00215 0.08240 D25 2.00066 -0.00135 0.00000 0.00053 0.00066 2.00132 D26 -0.11618 -0.00338 0.00000 -0.00317 -0.00315 -0.11933 D27 -2.16088 -0.00112 0.00000 -0.00105 -0.00099 -2.16187 D28 1.99889 -0.00200 0.00000 0.00089 0.00100 1.99989 D29 -0.11455 -0.00347 0.00000 -0.00331 -0.00329 -0.11784 D30 -2.16169 -0.00143 0.00000 -0.00087 -0.00082 -2.16250 D31 -1.66739 -0.00192 0.00000 0.00072 0.00078 -1.66662 D32 1.44895 -0.00913 0.00000 -0.01007 -0.01002 1.43893 D33 0.00265 0.00228 0.00000 -0.00215 -0.00213 0.00052 D34 3.11898 -0.00492 0.00000 -0.01294 -0.01293 3.10606 D35 -3.12853 0.00235 0.00000 0.00621 0.00624 -3.12229 D36 -0.01219 -0.00485 0.00000 -0.00458 -0.00456 -0.01675 D37 -0.09623 -0.00006 0.00000 0.00197 0.00191 -0.09432 D38 1.49834 0.00237 0.00000 0.00046 0.00045 1.49878 D39 -1.63326 0.00242 0.00000 0.00847 0.00846 -1.62480 D40 -1.48286 0.00941 0.00000 0.00070 0.00071 -1.48215 D41 0.01690 0.00603 0.00000 0.01373 0.01376 0.03066 D42 -3.12250 0.00456 0.00000 0.00512 0.00513 -3.11737 D43 1.63352 0.00222 0.00000 -0.01002 -0.01000 1.62352 D44 3.13327 -0.00115 0.00000 0.00300 0.00305 3.13633 D45 -0.00612 -0.00262 0.00000 -0.00561 -0.00558 -0.01170 D46 0.08490 0.00042 0.00000 -0.00231 -0.00222 0.08269 D47 -1.54793 -0.00081 0.00000 -0.00934 -0.00933 -1.55726 D48 1.59155 0.00060 0.00000 -0.00109 -0.00106 1.59050 Item Value Threshold Converged? Maximum Force 0.088507 0.000450 NO RMS Force 0.017883 0.000300 NO Maximum Displacement 0.091072 0.001800 NO RMS Displacement 0.025333 0.001200 NO Predicted change in Energy=-4.750888D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.907623 -2.018045 -0.099783 2 6 0 -3.520616 -0.801002 0.046391 3 1 0 -2.980736 -2.774930 0.656827 4 1 0 -2.326036 -2.249486 -0.959890 5 1 0 -4.081513 -0.618214 0.945597 6 6 0 -3.425491 0.229979 -0.879986 7 1 0 -2.882862 0.118811 -1.789089 8 1 0 -3.906343 1.173517 -0.714058 9 6 0 -0.947894 -1.665771 -0.433022 10 6 0 -0.880191 -0.643486 -1.344533 11 1 0 -0.448051 -2.599639 -0.603687 12 1 0 -1.510653 -1.576332 0.465821 13 1 0 -0.309816 -0.801017 -2.242632 14 6 0 -1.537680 0.571675 -1.199340 15 1 0 -2.123544 0.792282 -0.338177 16 1 0 -1.472241 1.333787 -1.950218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370518 0.000000 3 H 1.072698 2.135531 0.000000 4 H 1.063763 2.130194 1.821674 0.000000 5 H 2.104843 1.075448 2.438549 3.061638 0.000000 6 C 2.435264 1.389296 3.404273 2.713472 2.117202 7 H 2.724063 2.149831 3.790227 2.570303 3.075463 8 H 3.400124 2.150767 4.280925 3.778195 2.448559 9 C 2.018832 2.756186 2.559386 1.586691 3.580159 10 C 2.747598 2.988533 3.600110 2.194916 3.936216 11 H 2.577142 3.619164 2.834451 1.943274 4.419091 12 H 1.570523 2.194768 1.906375 1.775003 2.785228 13 H 3.580720 3.943205 4.408743 2.794394 4.942056 14 C 3.129283 2.714429 4.089930 2.939012 3.533790 15 H 2.927379 2.153662 3.801291 3.111251 2.733353 16 H 4.088912 3.569259 5.094487 3.814388 4.359397 6 7 8 9 10 6 C 0.000000 7 H 1.064553 0.000000 8 H 1.071922 1.820882 0.000000 9 C 3.151529 2.961039 4.110105 0.000000 10 C 2.730805 2.188474 3.585610 1.371315 0.000000 11 H 4.116822 3.837115 5.119440 1.072882 2.135915 12 H 2.956443 3.137050 3.833160 1.064245 2.131916 13 H 3.553476 2.769901 4.378394 2.104669 1.075511 14 C 1.944884 1.537011 2.491642 2.437469 1.389240 15 H 1.518160 1.770670 1.861451 2.726385 2.149444 16 H 2.485754 1.868684 2.734708 3.402083 2.151042 11 12 13 14 15 11 H 0.000000 12 H 1.822121 0.000000 13 H 2.437271 3.062489 0.000000 14 C 3.405777 2.717981 2.116693 0.000000 15 H 3.792479 2.575341 3.074924 1.064662 0.000000 16 H 4.281815 3.782526 2.448290 1.071874 1.821015 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.911215 1.259278 0.259394 2 6 0 -1.486120 0.075065 -0.121977 3 1 0 -1.297112 2.201751 -0.077517 4 1 0 -0.054409 1.285538 0.889303 5 1 0 -2.340645 0.110697 -0.773977 6 6 0 -1.004440 -1.174178 0.248860 7 1 0 -0.160236 -1.282585 0.888267 8 1 0 -1.475439 -2.075439 -0.090116 9 6 0 1.039074 1.171571 -0.254767 10 6 0 1.489419 -0.069508 0.115931 11 1 0 1.529790 2.065691 0.078137 12 1 0 0.179368 1.292967 -0.870223 13 1 0 2.353246 -0.126397 0.754124 14 6 0 0.873736 -1.260276 -0.248752 15 1 0 0.012159 -1.276937 -0.873982 16 1 0 1.250557 -2.207006 0.083848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8614562 4.0740517 2.3752520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.0163326801 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.392220402 A.U. after 15 cycles Convg = 0.9076D-08 -V/T = 1.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.063713295 -0.011691612 -0.010705920 2 6 -0.029019970 -0.014099029 -0.008438055 3 1 0.000912279 0.000368914 0.000583546 4 1 -0.055576725 -0.030004596 -0.022622350 5 1 0.002339848 0.000929854 0.000392020 6 6 -0.053688115 -0.021758411 -0.009941124 7 1 -0.062829616 -0.018905876 -0.034363263 8 1 0.000902973 0.000387335 0.000141858 9 6 0.060466403 0.024693803 0.005696339 10 6 0.027779241 0.007203770 0.011162456 11 1 -0.002222333 -0.000949832 -0.001056955 12 1 0.060202800 0.015850393 0.028257592 13 1 -0.002425841 -0.000530393 -0.000583063 14 6 0.056640832 0.014165512 0.011391593 15 1 0.060713949 0.034453168 0.030194260 16 1 -0.000482431 -0.000113002 -0.000108934 ------------------------------------------------------------------- Cartesian Forces: Max 0.063713295 RMS 0.028184982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.074217165 RMS 0.014839389 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.02676 0.00806 0.01213 0.01311 0.01391 Eigenvalues --- 0.01990 0.02433 0.02643 0.02848 0.03098 Eigenvalues --- 0.03617 0.04199 0.04878 0.05198 0.05344 Eigenvalues --- 0.05601 0.06237 0.07117 0.08467 0.08843 Eigenvalues --- 0.08983 0.09589 0.12179 0.13641 0.14852 Eigenvalues --- 0.15017 0.18449 0.19587 0.25213 0.28129 Eigenvalues --- 0.33358 0.35293 0.35999 0.38267 0.39093 Eigenvalues --- 0.40112 0.40175 0.40281 0.40373 0.41809 Eigenvalues --- 0.50910 0.54875 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R4 A27 1 0.32517 0.31871 -0.28994 -0.28578 -0.15670 A6 A20 R1 R6 R12 1 0.15537 0.15524 0.15239 -0.15182 0.15104 RFO step: Lambda0=7.262244712D-05 Lambda=-1.06671910D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.406 Iteration 1 RMS(Cart)= 0.02475084 RMS(Int)= 0.00025615 Iteration 2 RMS(Cart)= 0.00025427 RMS(Int)= 0.00004901 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00004901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58990 0.00124 0.00000 -0.00900 -0.00906 2.58085 R2 2.02710 0.00009 0.00000 0.00053 0.00053 2.02763 R3 2.01022 0.00921 0.00000 -0.00354 -0.00360 2.00662 R4 2.96786 0.07198 0.00000 0.15256 0.15256 3.12042 R5 2.03230 -0.00073 0.00000 0.00019 0.00019 2.03249 R6 2.62539 0.00600 0.00000 0.00430 0.00435 2.62974 R7 2.99841 0.07080 0.00000 0.15054 0.15055 3.14896 R8 2.01171 0.00965 0.00000 -0.00826 -0.00822 2.00350 R9 2.02564 -0.00004 0.00000 0.00006 0.00006 2.02570 R10 2.86891 0.07422 0.00000 0.14627 0.14627 3.01517 R11 2.90453 0.07254 0.00000 0.14384 0.14384 3.04837 R12 2.59141 0.00142 0.00000 -0.00905 -0.00910 2.58231 R13 2.02745 -0.00004 0.00000 0.00054 0.00054 2.02800 R14 2.01113 0.01011 0.00000 -0.00367 -0.00373 2.00740 R15 2.03242 -0.00072 0.00000 0.00020 0.00020 2.03262 R16 2.62528 0.00497 0.00000 0.00433 0.00439 2.62967 R17 2.01192 0.00995 0.00000 -0.00835 -0.00828 2.00363 R18 2.02555 -0.00003 0.00000 0.00008 0.00008 2.02563 A1 2.11866 -0.00019 0.00000 0.00081 0.00088 2.11954 A2 2.12231 0.00167 0.00000 -0.00043 -0.00056 2.12175 A3 1.68069 0.00348 0.00000 -0.00044 -0.00044 1.68025 A4 2.04210 -0.00147 0.00000 -0.00044 -0.00039 2.04171 A5 1.57585 0.00127 0.00000 -0.00160 -0.00164 1.57422 A6 1.43647 -0.00469 0.00000 -0.00191 -0.00188 1.43459 A7 2.06392 0.00111 0.00000 0.00188 0.00188 2.06580 A8 2.16186 -0.00192 0.00000 -0.00059 -0.00063 2.16123 A9 2.05681 0.00062 0.00000 -0.00162 -0.00162 2.05519 A10 1.69748 0.00492 0.00000 0.00188 0.00185 1.69933 A11 2.12567 0.00229 0.00000 0.00420 0.00421 2.12988 A12 2.11680 -0.00043 0.00000 -0.00240 -0.00248 2.11432 A13 1.66655 0.00441 0.00000 0.00151 0.00155 1.66810 A14 2.04066 -0.00188 0.00000 -0.00193 -0.00195 2.03871 A15 1.47698 -0.00244 0.00000 0.01827 0.01820 1.49517 A16 1.57423 0.00000 0.00000 -0.00758 -0.00759 1.56665 A17 1.65858 0.00249 0.00000 -0.01793 -0.01788 1.64070 A18 1.66736 0.00413 0.00000 0.00073 0.00072 1.66808 A19 1.60242 -0.00006 0.00000 -0.00352 -0.00356 1.59886 A20 1.42233 -0.00431 0.00000 -0.00103 -0.00100 1.42133 A21 2.11782 -0.00028 0.00000 0.00045 0.00052 2.11835 A22 2.12333 0.00200 0.00000 -0.00006 -0.00019 2.12315 A23 2.04188 -0.00172 0.00000 -0.00046 -0.00041 2.04147 A24 2.06240 0.00071 0.00000 0.00163 0.00162 2.06403 A25 2.16425 -0.00103 0.00000 -0.00014 -0.00016 2.16409 A26 2.05599 0.00015 0.00000 -0.00179 -0.00179 2.05420 A27 1.71383 0.00385 0.00000 0.00082 0.00079 1.71463 A28 1.68745 0.00229 0.00000 -0.00158 -0.00156 1.68589 A29 1.46038 -0.00168 0.00000 0.01909 0.01904 1.47942 A30 1.56493 0.00082 0.00000 -0.00596 -0.00597 1.55896 A31 2.12494 0.00184 0.00000 0.00434 0.00438 2.12932 A32 2.11742 -0.00020 0.00000 -0.00256 -0.00265 2.11477 A33 2.04081 -0.00165 0.00000 -0.00185 -0.00188 2.03893 A34 1.67749 0.00140 0.00000 -0.01943 -0.01936 1.65813 D1 0.00126 0.00192 0.00000 -0.00069 -0.00067 0.00058 D2 3.10496 -0.00406 0.00000 -0.01120 -0.01119 3.09377 D3 -3.12325 0.00161 0.00000 0.00387 0.00391 -3.11934 D4 -0.01955 -0.00437 0.00000 -0.00664 -0.00661 -0.02616 D5 -1.64290 -0.00170 0.00000 0.00134 0.00140 -1.64149 D6 1.46081 -0.00768 0.00000 -0.00917 -0.00912 1.45169 D7 1.52365 0.00110 0.00000 -0.00002 -0.00004 1.52362 D8 -1.60157 0.00079 0.00000 0.00435 0.00434 -1.59724 D9 -0.09396 0.00004 0.00000 0.00162 0.00157 -0.09239 D10 -1.97352 0.00141 0.00000 0.00540 0.00550 -1.96803 D11 2.18663 0.00118 0.00000 0.00483 0.00486 2.19149 D12 0.14066 0.00256 0.00000 0.00492 0.00489 0.14554 D13 0.03343 0.00597 0.00000 0.01905 0.01909 0.05252 D14 -3.11939 0.00333 0.00000 0.00465 0.00465 -3.11474 D15 -1.48615 0.00599 0.00000 -0.00368 -0.00365 -1.48981 D16 3.13727 0.00002 0.00000 0.00865 0.00870 -3.13721 D17 -0.01554 -0.00262 0.00000 -0.00576 -0.00573 -0.02128 D18 1.61769 0.00004 0.00000 -0.01408 -0.01404 1.60365 D19 -1.97692 0.00119 0.00000 0.00520 0.00530 -1.97162 D20 2.18168 0.00109 0.00000 0.00515 0.00517 2.18686 D21 0.13919 0.00264 0.00000 0.00504 0.00500 0.14419 D22 -1.54308 -0.00341 0.00000 -0.01509 -0.01510 -1.55818 D23 1.60927 -0.00089 0.00000 -0.00128 -0.00125 1.60802 D24 0.08240 0.00014 0.00000 -0.00231 -0.00221 0.08019 D25 2.00132 -0.00066 0.00000 0.00214 0.00228 2.00360 D26 -0.11933 -0.00260 0.00000 -0.00302 -0.00301 -0.12234 D27 -2.16187 -0.00081 0.00000 -0.00105 -0.00099 -2.16286 D28 1.99989 -0.00107 0.00000 0.00264 0.00275 2.00264 D29 -0.11784 -0.00268 0.00000 -0.00316 -0.00316 -0.12099 D30 -2.16250 -0.00102 0.00000 -0.00085 -0.00079 -2.16329 D31 -1.66662 -0.00074 0.00000 0.00299 0.00305 -1.66357 D32 1.43893 -0.00652 0.00000 -0.00688 -0.00682 1.43210 D33 0.00052 0.00171 0.00000 -0.00065 -0.00063 -0.00011 D34 3.10606 -0.00407 0.00000 -0.01051 -0.01050 3.09556 D35 -3.12229 0.00176 0.00000 0.00375 0.00378 -3.11851 D36 -0.01675 -0.00402 0.00000 -0.00612 -0.00609 -0.02284 D37 -0.09432 0.00009 0.00000 0.00164 0.00159 -0.09273 D38 1.49878 0.00206 0.00000 0.00188 0.00186 1.50065 D39 -1.62480 0.00209 0.00000 0.00608 0.00608 -1.61873 D40 -1.48215 0.00613 0.00000 -0.00342 -0.00340 -1.48555 D41 0.03066 0.00570 0.00000 0.01847 0.01851 0.04917 D42 -3.11737 0.00378 0.00000 0.00499 0.00500 -3.11237 D43 1.62352 0.00038 0.00000 -0.01319 -0.01315 1.61037 D44 3.13633 -0.00005 0.00000 0.00870 0.00875 -3.13810 D45 -0.01170 -0.00197 0.00000 -0.00478 -0.00476 -0.01646 D46 0.08269 0.00012 0.00000 -0.00239 -0.00229 0.08040 D47 -1.55726 -0.00142 0.00000 -0.01193 -0.01194 -1.56921 D48 1.59050 0.00042 0.00000 0.00099 0.00102 1.59151 Item Value Threshold Converged? Maximum Force 0.074217 0.000450 NO RMS Force 0.014839 0.000300 NO Maximum Displacement 0.089032 0.001800 NO RMS Displacement 0.024828 0.001200 NO Predicted change in Energy=-3.939639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.942010 -2.025988 -0.100427 2 6 0 -3.545107 -0.809328 0.045240 3 1 0 -3.006653 -2.777630 0.662551 4 1 0 -2.372194 -2.264102 -0.964230 5 1 0 -4.092622 -0.615594 0.950501 6 6 0 -3.448079 0.219953 -0.886272 7 1 0 -2.928150 0.101894 -1.802662 8 1 0 -3.919806 1.167467 -0.716625 9 6 0 -0.914544 -1.656138 -0.432830 10 6 0 -0.855754 -0.638147 -1.342533 11 1 0 -0.424001 -2.593819 -0.611200 12 1 0 -1.463571 -1.564127 0.471890 13 1 0 -0.301690 -0.797916 -2.250518 14 6 0 -1.513411 0.578904 -1.191796 15 1 0 -2.076430 0.809566 -0.323468 16 1 0 -1.457269 1.337135 -1.947398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365726 0.000000 3 H 1.072977 2.131952 0.000000 4 H 1.061859 2.123940 1.820073 0.000000 5 H 2.101801 1.075548 2.436523 3.056738 0.000000 6 C 2.432675 1.391599 3.402825 2.708161 2.118327 7 H 2.725010 2.150745 3.791451 2.570991 3.074198 8 H 3.396165 2.151408 4.277823 3.772543 2.447137 9 C 2.087558 2.804550 2.614292 1.666358 3.618911 10 C 2.796675 3.031144 3.636498 2.255312 3.966841 11 H 2.631290 3.654671 2.885536 2.007186 4.450962 12 H 1.651255 2.254893 1.972320 1.837934 2.835611 13 H 3.619715 3.973712 4.440953 2.844507 4.964970 14 C 3.165034 2.754130 4.115179 2.978586 3.559296 15 H 2.973103 2.216703 3.834778 3.153647 2.778328 16 H 4.114164 3.596800 5.113092 3.843516 4.376763 6 7 8 9 10 6 C 0.000000 7 H 1.060205 0.000000 8 H 1.071956 1.816124 0.000000 9 C 3.184984 3.003618 4.133386 0.000000 10 C 2.768511 2.248155 3.611151 1.366500 0.000000 11 H 4.139809 3.867455 5.136053 1.073170 2.132115 12 H 2.994297 3.177138 3.860992 1.062269 2.125796 13 H 3.577288 2.812210 4.393896 2.101457 1.075617 14 C 1.991264 1.613128 2.522486 2.435175 1.391562 15 H 1.595560 1.847767 1.918515 2.727936 2.150445 16 H 2.517420 1.926203 2.758202 3.398256 2.151608 11 12 13 14 15 11 H 0.000000 12 H 1.820455 0.000000 13 H 2.434664 3.057540 0.000000 14 C 3.404420 2.713469 2.117733 0.000000 15 H 3.794251 2.577325 3.073634 1.060278 0.000000 16 H 4.278489 3.777607 2.446567 1.071915 1.816270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966919 1.244589 0.260292 2 6 0 -1.507959 0.053090 -0.130620 3 1 0 -1.357449 2.179393 -0.093133 4 1 0 -0.129431 1.287761 0.911672 5 1 0 -2.342999 0.068975 -0.808306 6 6 0 -1.007861 -1.187729 0.252547 7 1 0 -0.189708 -1.282509 0.920139 8 1 0 -1.452216 -2.097375 -0.099848 9 6 0 1.054900 1.185132 -0.256051 10 6 0 1.510776 -0.045422 0.125048 11 1 0 1.520512 2.086445 0.093999 12 1 0 0.212688 1.294450 -0.894128 13 1 0 2.354893 -0.092298 0.790045 14 6 0 0.917392 -1.246156 -0.252546 15 1 0 0.084053 -1.279630 -0.907233 16 1 0 1.297675 -2.186237 0.094776 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8492230 3.9191283 2.3282107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.0696852100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.431857910 A.U. after 13 cycles Convg = 0.9241D-08 -V/T = 1.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.051356990 -0.009947516 -0.009599790 2 6 -0.023123573 -0.010890253 -0.007303676 3 1 0.000855565 0.000445626 0.000573849 4 1 -0.047316280 -0.025241734 -0.019248341 5 1 0.002093808 0.000915404 0.000482182 6 6 -0.039314758 -0.017472812 -0.010160984 7 1 -0.054896588 -0.017876499 -0.031525778 8 1 0.000942613 0.000432011 0.000254718 9 6 0.048673032 0.020158442 0.005724289 10 6 0.022105259 0.006192725 0.009068672 11 1 -0.001932143 -0.000754007 -0.001000230 12 1 0.051163794 0.013724537 0.023769074 13 1 -0.002206873 -0.000505621 -0.000681299 14 6 0.041571787 0.011044013 0.011507027 15 1 0.053323906 0.029937746 0.028363867 16 1 -0.000582560 -0.000162062 -0.000223580 ------------------------------------------------------------------- Cartesian Forces: Max 0.054896588 RMS 0.023450971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061387582 RMS 0.012195984 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.02718 0.00806 0.01207 0.01311 0.01391 Eigenvalues --- 0.01968 0.02359 0.02635 0.02845 0.03076 Eigenvalues --- 0.03627 0.04190 0.04874 0.05048 0.05220 Eigenvalues --- 0.05599 0.06181 0.07114 0.08396 0.08838 Eigenvalues --- 0.08982 0.09583 0.12173 0.13719 0.14845 Eigenvalues --- 0.15011 0.18480 0.19574 0.25115 0.28017 Eigenvalues --- 0.33345 0.35259 0.35419 0.38265 0.39092 Eigenvalues --- 0.40112 0.40175 0.40279 0.40373 0.41804 Eigenvalues --- 0.50906 0.54770 Eigenvectors required to have negative eigenvalues: R10 R11 R7 R4 A27 1 0.31255 0.30650 -0.29946 -0.29546 -0.15387 R6 A20 A6 R1 R12 1 -0.15310 0.15268 0.15267 0.15261 0.15140 RFO step: Lambda0=2.459520634D-04 Lambda=-8.67851231D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.408 Iteration 1 RMS(Cart)= 0.02378292 RMS(Int)= 0.00018247 Iteration 2 RMS(Cart)= 0.00015246 RMS(Int)= 0.00003010 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58085 0.00084 0.00000 0.00306 0.00304 2.58389 R2 2.02763 0.00004 0.00000 -0.00013 -0.00013 2.02751 R3 2.00662 0.00657 0.00000 0.00097 0.00093 2.00756 R4 3.12042 0.05941 0.00000 0.12738 0.12738 3.24780 R5 2.03249 -0.00050 0.00000 0.00018 0.00018 2.03267 R6 2.62974 0.00448 0.00000 -0.00507 -0.00505 2.62469 R7 3.14896 0.05845 0.00000 0.12512 0.12513 3.27409 R8 2.00350 0.00672 0.00000 -0.01235 -0.01234 1.99116 R9 2.02570 0.00001 0.00000 0.00058 0.00058 2.02629 R10 3.01517 0.06139 0.00000 0.16714 0.16713 3.18231 R11 3.04837 0.06004 0.00000 0.16421 0.16421 3.21258 R12 2.58231 0.00093 0.00000 0.00279 0.00277 2.58508 R13 2.02800 -0.00006 0.00000 -0.00023 -0.00023 2.02777 R14 2.00740 0.00719 0.00000 0.00115 0.00113 2.00853 R15 2.03262 -0.00049 0.00000 0.00016 0.00016 2.03278 R16 2.62967 0.00379 0.00000 -0.00481 -0.00478 2.62489 R17 2.00363 0.00690 0.00000 -0.01301 -0.01297 1.99066 R18 2.02563 0.00001 0.00000 0.00063 0.00063 2.02626 A1 2.11954 0.00010 0.00000 0.00110 0.00112 2.12066 A2 2.12175 0.00083 0.00000 -0.00134 -0.00144 2.12031 A3 1.68025 0.00214 0.00000 0.00029 0.00033 1.68058 A4 2.04171 -0.00092 0.00000 0.00047 0.00048 2.04219 A5 1.57422 0.00066 0.00000 -0.00262 -0.00266 1.57156 A6 1.43459 -0.00262 0.00000 0.01362 0.01363 1.44821 A7 2.06580 0.00076 0.00000 -0.00102 -0.00102 2.06478 A8 2.16123 -0.00118 0.00000 0.00009 0.00006 2.16129 A9 2.05519 0.00023 0.00000 0.00052 0.00052 2.05571 A10 1.69933 0.00277 0.00000 -0.01335 -0.01337 1.68595 A11 2.12988 0.00185 0.00000 0.00503 0.00504 2.13492 A12 2.11432 -0.00049 0.00000 -0.00360 -0.00364 2.11068 A13 1.66810 0.00272 0.00000 -0.00350 -0.00350 1.66460 A14 2.03871 -0.00142 0.00000 -0.00159 -0.00157 2.03714 A15 1.49517 0.00062 0.00000 0.01963 0.01958 1.51476 A16 1.56665 -0.00082 0.00000 -0.00973 -0.00974 1.55690 A17 1.64070 -0.00057 0.00000 -0.01961 -0.01958 1.62112 A18 1.66808 0.00269 0.00000 0.00198 0.00202 1.67010 A19 1.59886 -0.00042 0.00000 -0.00602 -0.00606 1.59279 A20 1.42133 -0.00229 0.00000 0.01447 0.01449 1.43582 A21 2.11835 0.00002 0.00000 0.00110 0.00112 2.11947 A22 2.12315 0.00109 0.00000 -0.00083 -0.00095 2.12220 A23 2.04147 -0.00111 0.00000 -0.00004 0.00000 2.04147 A24 2.06403 0.00048 0.00000 -0.00101 -0.00102 2.06300 A25 2.16409 -0.00056 0.00000 -0.00013 -0.00015 2.16394 A26 2.05420 -0.00009 0.00000 0.00076 0.00076 2.05496 A27 1.71463 0.00197 0.00000 -0.01485 -0.01485 1.69977 A28 1.68589 0.00108 0.00000 -0.00649 -0.00650 1.67939 A29 1.47942 0.00123 0.00000 0.02086 0.02084 1.50026 A30 1.55896 -0.00018 0.00000 -0.00837 -0.00840 1.55056 A31 2.12932 0.00156 0.00000 0.00489 0.00492 2.13424 A32 2.11477 -0.00035 0.00000 -0.00371 -0.00376 2.11101 A33 2.03893 -0.00125 0.00000 -0.00129 -0.00129 2.03764 A34 1.65813 -0.00143 0.00000 -0.02110 -0.02106 1.63708 D1 0.00058 0.00144 0.00000 0.00864 0.00865 0.00923 D2 3.09377 -0.00326 0.00000 -0.00142 -0.00140 3.09237 D3 -3.11934 0.00105 0.00000 -0.00472 -0.00471 -3.12405 D4 -0.02616 -0.00366 0.00000 -0.01478 -0.01475 -0.04091 D5 -1.64149 -0.00068 0.00000 0.01139 0.01141 -1.63008 D6 1.45169 -0.00539 0.00000 0.00133 0.00137 1.45306 D7 1.52362 0.00094 0.00000 0.01030 0.01028 1.53390 D8 -1.59724 0.00055 0.00000 -0.00250 -0.00251 -1.59975 D9 -0.09239 0.00010 0.00000 0.00152 0.00147 -0.09092 D10 -1.96803 0.00151 0.00000 0.00403 0.00407 -1.96396 D11 2.19149 0.00117 0.00000 0.00325 0.00326 2.19475 D12 0.14554 0.00203 0.00000 0.00328 0.00327 0.14881 D13 0.05252 0.00583 0.00000 0.02023 0.02025 0.07276 D14 -3.11474 0.00262 0.00000 0.01285 0.01284 -3.10190 D15 -1.48981 0.00325 0.00000 -0.00120 -0.00118 -1.49098 D16 -3.13721 0.00116 0.00000 0.01019 0.01021 -3.12700 D17 -0.02128 -0.00204 0.00000 0.00281 0.00280 -0.01848 D18 1.60365 -0.00141 0.00000 -0.01124 -0.01121 1.59244 D19 -1.97162 0.00136 0.00000 0.00416 0.00416 -1.96746 D20 2.18686 0.00114 0.00000 0.00366 0.00365 2.19051 D21 0.14419 0.00209 0.00000 0.00342 0.00341 0.14759 D22 -1.55818 -0.00358 0.00000 -0.00949 -0.00953 -1.56771 D23 1.60802 -0.00052 0.00000 -0.00237 -0.00238 1.60564 D24 0.08019 -0.00005 0.00000 -0.00158 -0.00152 0.07867 D25 2.00360 -0.00009 0.00000 0.00155 0.00158 2.00518 D26 -0.12234 -0.00192 0.00000 -0.00494 -0.00495 -0.12729 D27 -2.16286 -0.00054 0.00000 -0.00335 -0.00329 -2.16615 D28 2.00264 -0.00035 0.00000 0.00173 0.00173 2.00438 D29 -0.12099 -0.00198 0.00000 -0.00509 -0.00509 -0.12609 D30 -2.16329 -0.00067 0.00000 -0.00345 -0.00340 -2.16669 D31 -1.66357 0.00011 0.00000 0.01387 0.01390 -1.64967 D32 1.43210 -0.00442 0.00000 0.00394 0.00398 1.43608 D33 -0.00011 0.00129 0.00000 0.00815 0.00816 0.00804 D34 3.09556 -0.00324 0.00000 -0.00178 -0.00176 3.09380 D35 -3.11851 0.00113 0.00000 -0.00432 -0.00432 -3.12283 D36 -0.02284 -0.00340 0.00000 -0.01425 -0.01423 -0.03707 D37 -0.09273 0.00013 0.00000 0.00160 0.00155 -0.09118 D38 1.50065 0.00176 0.00000 0.01292 0.01291 1.51356 D39 -1.61873 0.00160 0.00000 0.00096 0.00095 -1.61777 D40 -1.48555 0.00334 0.00000 -0.00156 -0.00155 -1.48709 D41 0.04917 0.00561 0.00000 0.01953 0.01955 0.06872 D42 -3.11237 0.00294 0.00000 0.01283 0.01282 -3.09955 D43 1.61037 -0.00116 0.00000 -0.01148 -0.01146 1.59890 D44 -3.13810 0.00112 0.00000 0.00961 0.00963 -3.12847 D45 -0.01646 -0.00155 0.00000 0.00291 0.00290 -0.01356 D46 0.08040 -0.00007 0.00000 -0.00163 -0.00156 0.07884 D47 -1.56921 -0.00204 0.00000 -0.00669 -0.00673 -1.57594 D48 1.59151 0.00052 0.00000 -0.00023 -0.00024 1.59128 Item Value Threshold Converged? Maximum Force 0.061388 0.000450 NO RMS Force 0.012196 0.000300 NO Maximum Displacement 0.101024 0.001800 NO RMS Displacement 0.023809 0.001200 NO Predicted change in Energy=-3.209654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.964766 -2.033426 -0.101129 2 6 0 -3.566297 -0.813796 0.041226 3 1 0 -3.023834 -2.780721 0.666463 4 1 0 -2.411633 -2.280800 -0.973737 5 1 0 -4.099876 -0.611628 0.953051 6 6 0 -3.474059 0.207945 -0.895071 7 1 0 -2.979616 0.084083 -1.817251 8 1 0 -3.935307 1.159854 -0.719367 9 6 0 -0.891711 -1.650329 -0.431380 10 6 0 -0.836109 -0.629646 -1.340474 11 1 0 -0.408964 -2.590781 -0.615604 12 1 0 -1.422257 -1.552092 0.484346 13 1 0 -0.298394 -0.794362 -2.257461 14 6 0 -1.485568 0.587874 -1.181563 15 1 0 -2.022970 0.829110 -0.308247 16 1 0 -1.439930 1.340844 -1.943580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367334 0.000000 3 H 1.072910 2.134006 0.000000 4 H 1.062354 2.124971 1.820705 0.000000 5 H 2.102684 1.075641 2.438230 3.057583 0.000000 6 C 2.431762 1.388925 3.401943 2.707174 2.116341 7 H 2.725645 2.145768 3.791820 2.574256 3.068154 8 H 3.394290 2.147083 4.275446 3.771523 2.441765 9 C 2.133866 2.841927 2.651225 1.732572 3.645253 10 C 2.835094 3.065442 3.666206 2.311511 3.989080 11 H 2.665981 3.682099 2.918445 2.057919 4.472198 12 H 1.718661 2.310485 2.026757 1.906800 2.876421 13 H 3.646175 3.995439 4.463517 2.885000 4.979161 14 C 3.197902 2.790936 4.138707 3.021602 3.581897 15 H 3.020594 2.281037 3.870746 3.203978 2.824913 16 H 4.135874 3.619857 5.129170 3.873127 4.390664 6 7 8 9 10 6 C 0.000000 7 H 1.053676 0.000000 8 H 1.072265 1.809966 0.000000 9 C 3.215075 3.047650 4.152534 0.000000 10 C 2.803342 2.308972 3.632233 1.367968 0.000000 11 H 4.160022 3.899629 5.149090 1.073049 2.133996 12 H 3.034866 3.224870 3.888315 1.062866 2.127074 13 H 3.597997 2.855592 4.405886 2.102208 1.075702 14 C 2.044633 1.700025 2.557735 2.434130 1.389030 15 H 1.684003 1.935802 1.983795 2.728099 2.145251 16 H 2.553530 1.991492 2.785383 3.396234 2.147364 11 12 13 14 15 11 H 0.000000 12 H 1.820860 0.000000 13 H 2.436194 3.058551 0.000000 14 C 3.403415 2.712696 2.116014 0.000000 15 H 3.794093 2.580540 3.067452 1.053412 0.000000 16 H 4.275990 3.776800 2.441461 1.072249 1.810006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.003490 1.237487 0.256906 2 6 0 -1.525020 0.037174 -0.139145 3 1 0 -1.394242 2.166968 -0.109855 4 1 0 -0.188237 1.291262 0.935925 5 1 0 -2.339813 0.041933 -0.841350 6 6 0 -1.021662 -1.194204 0.260168 7 1 0 -0.233675 -1.282529 0.954076 8 1 0 -1.444776 -2.108179 -0.107769 9 6 0 1.068043 1.194563 -0.253283 10 6 0 1.527366 -0.034318 0.134285 11 1 0 1.515055 2.099515 0.110967 12 1 0 0.247083 1.297121 -0.920509 13 1 0 2.350610 -0.074495 0.825509 14 6 0 0.955159 -1.236938 -0.260289 15 1 0 0.153789 -1.281638 -0.942553 16 1 0 1.331823 -2.172541 0.103702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8304372 3.7938891 2.2887886 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.3664084993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.464125661 A.U. after 13 cycles Convg = 0.4560D-08 -V/T = 1.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.040183758 -0.007121187 -0.010452535 2 6 -0.017929210 -0.010224758 -0.006121885 3 1 0.000943518 0.000526136 0.000596271 4 1 -0.041656522 -0.021710399 -0.016405035 5 1 0.001915303 0.000844529 0.000542679 6 6 -0.028494560 -0.012606354 -0.006988220 7 1 -0.046013028 -0.016670072 -0.030326792 8 1 0.000577308 0.000282820 0.000142193 9 6 0.037201163 0.017989396 0.006553842 10 6 0.017925708 0.003857940 0.008400919 11 1 -0.001810133 -0.000688752 -0.000994832 12 1 0.044944833 0.012190355 0.020037955 13 1 -0.002026840 -0.000512187 -0.000710940 14 6 0.030137180 0.007690399 0.007782407 15 1 0.044733169 0.026204439 0.028033347 16 1 -0.000264133 -0.000052303 -0.000089374 ------------------------------------------------------------------- Cartesian Forces: Max 0.046013028 RMS 0.019522288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049876576 RMS 0.010009185 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02657 0.00806 0.01207 0.01311 0.01391 Eigenvalues --- 0.01932 0.02278 0.02627 0.02842 0.03116 Eigenvalues --- 0.03622 0.04204 0.04857 0.04937 0.05213 Eigenvalues --- 0.05598 0.05843 0.07109 0.08279 0.08838 Eigenvalues --- 0.08982 0.09575 0.12163 0.13715 0.14837 Eigenvalues --- 0.15005 0.18527 0.19559 0.24999 0.27900 Eigenvalues --- 0.33169 0.35125 0.35310 0.38263 0.39091 Eigenvalues --- 0.40112 0.40175 0.40278 0.40372 0.41800 Eigenvalues --- 0.50901 0.54772 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 R6 1 -0.34105 -0.33743 0.25825 0.25295 -0.15330 R1 R12 R16 A15 A27 1 0.15307 0.15206 -0.14963 -0.14512 -0.14267 RFO step: Lambda0=6.069023599D-03 Lambda=-7.02698150D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.02381816 RMS(Int)= 0.00037330 Iteration 2 RMS(Cart)= 0.00035438 RMS(Int)= 0.00011401 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00011401 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58389 -0.00072 0.00000 0.02565 0.02570 2.60959 R2 2.02751 0.00001 0.00000 -0.00128 -0.00128 2.02623 R3 2.00756 0.00329 0.00000 0.00311 0.00314 2.01069 R4 3.24780 0.04915 0.00000 0.06556 0.06561 3.31341 R5 2.03267 -0.00033 0.00000 0.00011 0.00011 2.03278 R6 2.62469 0.00347 0.00000 -0.02803 -0.02810 2.59659 R7 3.27409 0.04836 0.00000 0.06298 0.06298 3.33707 R8 1.99116 0.00713 0.00000 -0.01206 -0.01211 1.97905 R9 2.02629 0.00003 0.00000 0.00155 0.00155 2.02784 R10 3.18231 0.04988 0.00000 0.18755 0.18751 3.36982 R11 3.21258 0.04882 0.00000 0.18381 0.18380 3.39638 R12 2.58508 -0.00066 0.00000 0.02525 0.02532 2.61040 R13 2.02777 -0.00004 0.00000 -0.00148 -0.00148 2.02629 R14 2.00853 0.00362 0.00000 0.00376 0.00384 2.01237 R15 2.03278 -0.00033 0.00000 0.00007 0.00007 2.03285 R16 2.62489 0.00292 0.00000 -0.02746 -0.02751 2.59738 R17 1.99066 0.00736 0.00000 -0.01335 -0.01341 1.97725 R18 2.02626 0.00002 0.00000 0.00164 0.00164 2.02789 A1 2.12066 -0.00010 0.00000 -0.00100 -0.00132 2.11934 A2 2.12031 0.00087 0.00000 0.00157 0.00121 2.12152 A3 1.68058 0.00112 0.00000 0.00404 0.00412 1.68470 A4 2.04219 -0.00077 0.00000 -0.00023 -0.00057 2.04162 A5 1.57156 0.00006 0.00000 -0.00723 -0.00722 1.56434 A6 1.44821 -0.00062 0.00000 0.04580 0.04569 1.49391 A7 2.06478 0.00046 0.00000 -0.00687 -0.00687 2.05791 A8 2.16129 -0.00065 0.00000 0.00045 0.00042 2.16171 A9 2.05571 0.00002 0.00000 0.00593 0.00592 2.06163 A10 1.68595 0.00069 0.00000 -0.04490 -0.04484 1.64112 A11 2.13492 0.00085 0.00000 0.00335 0.00319 2.13811 A12 2.11068 -0.00014 0.00000 -0.00157 -0.00161 2.10907 A13 1.66460 0.00141 0.00000 -0.01010 -0.01022 1.65438 A14 2.03714 -0.00080 0.00000 -0.00112 -0.00117 2.03597 A15 1.51476 0.00281 0.00000 -0.00094 -0.00086 1.51390 A16 1.55690 -0.00127 0.00000 -0.00940 -0.00939 1.54751 A17 1.62112 -0.00272 0.00000 0.00022 0.00014 1.62126 A18 1.67010 0.00156 0.00000 0.00650 0.00656 1.67666 A19 1.59279 -0.00083 0.00000 -0.01359 -0.01361 1.57919 A20 1.43582 -0.00032 0.00000 0.04652 0.04643 1.48226 A21 2.11947 -0.00015 0.00000 -0.00040 -0.00068 2.11879 A22 2.12220 0.00106 0.00000 0.00231 0.00188 2.12408 A23 2.04147 -0.00090 0.00000 -0.00151 -0.00168 2.03979 A24 2.06300 0.00027 0.00000 -0.00647 -0.00649 2.05651 A25 2.16394 -0.00021 0.00000 -0.00096 -0.00096 2.16298 A26 2.05496 -0.00022 0.00000 0.00692 0.00690 2.06185 A27 1.69977 0.00012 0.00000 -0.04699 -0.04688 1.65289 A28 1.67939 0.00020 0.00000 -0.01271 -0.01281 1.66659 A29 1.50026 0.00327 0.00000 0.00109 0.00116 1.50142 A30 1.55056 -0.00076 0.00000 -0.00893 -0.00893 1.54164 A31 2.13424 0.00069 0.00000 0.00229 0.00214 2.13639 A32 2.11101 -0.00007 0.00000 -0.00140 -0.00145 2.10957 A33 2.03764 -0.00069 0.00000 -0.00036 -0.00041 2.03723 A34 1.63708 -0.00345 0.00000 -0.00124 -0.00132 1.63575 D1 0.00923 0.00094 0.00000 0.02639 0.02636 0.03559 D2 3.09237 -0.00273 0.00000 0.01660 0.01659 3.10896 D3 -3.12405 0.00019 0.00000 -0.02374 -0.02380 3.13533 D4 -0.04091 -0.00348 0.00000 -0.03353 -0.03356 -0.07448 D5 -1.63008 0.00019 0.00000 0.03258 0.03254 -1.59754 D6 1.45306 -0.00348 0.00000 0.02279 0.02278 1.47584 D7 1.53390 0.00100 0.00000 0.03483 0.03484 1.56874 D8 -1.59975 0.00028 0.00000 -0.01314 -0.01317 -1.61292 D9 -0.09092 0.00014 0.00000 0.00244 0.00230 -0.08862 D10 -1.96396 0.00094 0.00000 -0.00531 -0.00562 -1.96958 D11 2.19475 0.00096 0.00000 -0.00364 -0.00362 2.19113 D12 0.14881 0.00170 0.00000 -0.00154 -0.00137 0.14744 D13 0.07276 0.00545 0.00000 0.00660 0.00657 0.07933 D14 -3.10190 0.00180 0.00000 0.03109 0.03111 -3.07079 D15 -1.49098 0.00114 0.00000 0.01380 0.01380 -1.47718 D16 -3.12700 0.00181 0.00000 -0.00354 -0.00361 -3.13061 D17 -0.01848 -0.00183 0.00000 0.02096 0.02093 0.00245 D18 1.59244 -0.00249 0.00000 0.00366 0.00362 1.59606 D19 -1.96746 0.00085 0.00000 -0.00464 -0.00507 -1.97253 D20 2.19051 0.00097 0.00000 -0.00304 -0.00315 2.18736 D21 0.14759 0.00175 0.00000 -0.00135 -0.00120 0.14639 D22 -1.56771 -0.00352 0.00000 0.01345 0.01350 -1.55422 D23 1.60564 -0.00004 0.00000 -0.01006 -0.01007 1.59557 D24 0.07867 -0.00009 0.00000 0.00088 0.00081 0.07948 D25 2.00518 -0.00025 0.00000 -0.00623 -0.00638 1.99879 D26 -0.12729 -0.00131 0.00000 -0.00960 -0.00964 -0.13693 D27 -2.16615 -0.00047 0.00000 -0.00917 -0.00919 -2.17534 D28 2.00438 -0.00039 0.00000 -0.00713 -0.00728 1.99709 D29 -0.12609 -0.00136 0.00000 -0.00972 -0.00976 -0.13585 D30 -2.16669 -0.00054 0.00000 -0.01010 -0.01009 -2.17678 D31 -1.64967 0.00086 0.00000 0.03665 0.03664 -1.61303 D32 1.43608 -0.00267 0.00000 0.02584 0.02587 1.46195 D33 0.00804 0.00083 0.00000 0.02457 0.02454 0.03258 D34 3.09380 -0.00270 0.00000 0.01376 0.01377 3.10756 D35 -3.12283 0.00025 0.00000 -0.02204 -0.02210 3.13825 D36 -0.03707 -0.00328 0.00000 -0.03285 -0.03287 -0.06995 D37 -0.09118 0.00016 0.00000 0.00262 0.00246 -0.08872 D38 1.51356 0.00169 0.00000 0.03844 0.03844 1.55199 D39 -1.61777 0.00113 0.00000 -0.00619 -0.00620 -1.62397 D40 -1.48709 0.00122 0.00000 0.01222 0.01225 -1.47485 D41 0.06872 0.00530 0.00000 0.00573 0.00573 0.07445 D42 -3.09955 0.00201 0.00000 0.03058 0.03060 -3.06896 D43 1.59890 -0.00228 0.00000 0.00106 0.00105 1.59995 D44 -3.12847 0.00180 0.00000 -0.00542 -0.00547 -3.13394 D45 -0.01356 -0.00149 0.00000 0.01942 0.01940 0.00584 D46 0.07884 -0.00012 0.00000 0.00092 0.00085 0.07969 D47 -1.57594 -0.00240 0.00000 0.01531 0.01533 -1.56061 D48 1.59128 0.00076 0.00000 -0.00854 -0.00856 1.58272 Item Value Threshold Converged? Maximum Force 0.049877 0.000450 NO RMS Force 0.010009 0.000300 NO Maximum Displacement 0.106540 0.001800 NO RMS Displacement 0.023861 0.001200 NO Predicted change in Energy=-2.244302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.960121 -2.036726 -0.106489 2 6 0 -3.582255 -0.811806 0.033151 3 1 0 -3.015890 -2.782917 0.661477 4 1 0 -2.436019 -2.296947 -0.995155 5 1 0 -4.100569 -0.612442 0.954421 6 6 0 -3.512854 0.193010 -0.901493 7 1 0 -3.034039 0.070662 -1.824824 8 1 0 -3.961633 1.149744 -0.715013 9 6 0 -0.895396 -1.649207 -0.424784 10 6 0 -0.823998 -0.616092 -1.338975 11 1 0 -0.420103 -2.592458 -0.609528 12 1 0 -1.395971 -1.537058 0.508413 13 1 0 -0.300102 -0.796702 -2.261000 14 6 0 -1.444505 0.599115 -1.173390 15 1 0 -1.966592 0.847940 -0.301447 16 1 0 -1.411245 1.344013 -1.945140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380935 0.000000 3 H 1.072233 2.144958 0.000000 4 H 1.064013 2.139373 1.821221 0.000000 5 H 2.110626 1.075702 2.444035 3.067431 0.000000 6 C 2.430899 1.374057 3.397939 2.714449 2.106794 7 H 2.720152 2.128700 3.784830 2.579061 3.054231 8 H 3.395132 2.133390 4.272584 3.779637 2.431381 9 C 2.124752 2.851343 2.638514 1.765901 3.640086 10 C 2.846093 3.086911 3.674416 2.354166 3.999450 11 H 2.648315 3.685507 2.896521 2.073632 4.462312 12 H 1.753379 2.351958 2.049325 1.979861 2.892869 13 H 3.640780 4.004484 4.456616 2.900904 4.981610 14 C 3.222271 2.831328 4.156216 3.066276 3.612496 15 H 3.057190 2.340317 3.900176 3.254522 2.874679 16 H 4.148379 3.643416 5.138179 3.899900 4.412215 6 7 8 9 10 6 C 0.000000 7 H 1.047269 0.000000 8 H 1.073088 1.804585 0.000000 9 C 3.236062 3.080885 4.161750 0.000000 10 C 2.841827 2.364733 3.654074 1.381365 0.000000 11 H 4.172431 3.924514 5.153410 1.072267 2.145051 12 H 3.076063 3.272924 3.911304 1.064899 2.142003 13 H 3.626233 2.901203 4.425555 2.110173 1.075740 14 C 2.125303 1.797288 2.617104 2.432465 1.374473 15 H 1.783232 2.016007 2.059687 2.720003 2.127293 16 H 2.613573 2.066242 2.838210 3.396608 2.134082 11 12 13 14 15 11 H 0.000000 12 H 1.820983 0.000000 13 H 2.442642 3.068992 0.000000 14 C 3.399041 2.719201 2.107335 0.000000 15 H 3.784558 2.582576 3.053176 1.046314 0.000000 16 H 4.273409 3.784274 2.432502 1.073115 1.804501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.009269 1.233985 0.248713 2 6 0 -1.535398 0.019837 -0.146271 3 1 0 -1.399006 2.160348 -0.124972 4 1 0 -0.224925 1.294322 0.965156 5 1 0 -2.331143 0.027443 -0.870056 6 6 0 -1.051573 -1.196437 0.271609 7 1 0 -0.285374 -1.283987 0.980162 8 1 0 -1.455754 -2.111850 -0.115914 9 6 0 1.056826 1.203289 -0.246138 10 6 0 1.537533 -0.032023 0.142570 11 1 0 1.486159 2.112354 0.126728 12 1 0 0.266005 1.298920 -0.952868 13 1 0 2.340306 -0.056012 0.858249 14 6 0 1.002797 -1.228439 -0.271947 15 1 0 0.225375 -1.283279 -0.970074 16 1 0 1.372858 -2.159528 0.112375 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8122838 3.7110050 2.2633909 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.1628142887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.486672861 A.U. after 12 cycles Convg = 0.8977D-08 -V/T = 1.9995 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.028095288 -0.004536904 -0.014793429 2 6 -0.013856978 -0.011510614 -0.004659968 3 1 0.001428701 0.000547024 0.000763843 4 1 -0.040672708 -0.020202081 -0.015696406 5 1 0.001876687 0.000772364 0.000640029 6 6 -0.025797840 -0.007651486 -0.000177897 7 1 -0.035277097 -0.014264036 -0.028911388 8 1 -0.000284752 -0.000147376 -0.000164114 9 6 0.024456412 0.017252053 0.010483657 10 6 0.015337327 0.000650339 0.008599553 11 1 -0.001996993 -0.000937458 -0.001061679 12 1 0.043542454 0.012469344 0.018475365 13 1 -0.001943620 -0.000562715 -0.000734838 14 6 0.026809484 0.005373015 -0.000380875 15 1 0.033893704 0.022579784 0.027303768 16 1 0.000580506 0.000168747 0.000314377 ------------------------------------------------------------------- Cartesian Forces: Max 0.043542454 RMS 0.016814104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042303427 RMS 0.008521575 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02156 0.00806 0.01180 0.01309 0.01368 Eigenvalues --- 0.01449 0.02061 0.02611 0.02828 0.02932 Eigenvalues --- 0.03510 0.03764 0.04250 0.04875 0.05214 Eigenvalues --- 0.05596 0.06988 0.07114 0.08213 0.08947 Eigenvalues --- 0.08992 0.09570 0.12150 0.13553 0.14826 Eigenvalues --- 0.14997 0.18552 0.19545 0.24881 0.27803 Eigenvalues --- 0.33225 0.35064 0.35297 0.38262 0.39091 Eigenvalues --- 0.40112 0.40174 0.40278 0.40371 0.41797 Eigenvalues --- 0.50897 0.54771 Eigenvectors required to have negative eigenvalues: R7 R4 R10 R11 A6 1 0.28328 0.28060 -0.22220 -0.21617 -0.17525 A27 A20 A10 A15 A34 1 0.17479 -0.17442 0.17070 0.16969 -0.16520 RFO step: Lambda0=3.081014658D-03 Lambda=-6.62772093D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.02533184 RMS(Int)= 0.00048336 Iteration 2 RMS(Cart)= 0.00054297 RMS(Int)= 0.00016887 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60959 -0.00192 0.00000 0.01514 0.01526 2.62485 R2 2.02623 0.00009 0.00000 -0.00053 -0.00053 2.02570 R3 2.01069 -0.00102 0.00000 -0.01797 -0.01787 1.99282 R4 3.31341 0.04230 0.00000 0.11206 0.11206 3.42547 R5 2.03278 -0.00021 0.00000 0.00030 0.00030 2.03308 R6 2.59659 0.00315 0.00000 -0.01799 -0.01811 2.57848 R7 3.33707 0.04163 0.00000 0.11031 0.11031 3.44738 R8 1.97905 0.01091 0.00000 0.01851 0.01839 1.99744 R9 2.02784 -0.00004 0.00000 0.00079 0.00079 2.02863 R10 3.36982 0.04057 0.00000 0.15085 0.15084 3.52066 R11 3.39638 0.03977 0.00000 0.14736 0.14735 3.54373 R12 2.61040 -0.00190 0.00000 0.01488 0.01500 2.62540 R13 2.02629 0.00012 0.00000 -0.00047 -0.00047 2.02582 R14 2.01237 -0.00105 0.00000 -0.01844 -0.01829 1.99408 R15 2.03285 -0.00022 0.00000 0.00027 0.00027 2.03313 R16 2.59738 0.00251 0.00000 -0.01850 -0.01862 2.57876 R17 1.97725 0.01150 0.00000 0.01959 0.01946 1.99671 R18 2.02789 -0.00009 0.00000 0.00073 0.00073 2.02862 A1 2.11934 -0.00095 0.00000 -0.00825 -0.00867 2.11067 A2 2.12152 0.00206 0.00000 0.00890 0.00852 2.13004 A3 1.68470 0.00032 0.00000 -0.00342 -0.00362 1.68108 A4 2.04162 -0.00117 0.00000 -0.00247 -0.00284 2.03877 A5 1.56434 -0.00094 0.00000 -0.01530 -0.01524 1.54910 A6 1.49391 0.00218 0.00000 0.06457 0.06431 1.55822 A7 2.05791 0.00018 0.00000 -0.00501 -0.00494 2.05297 A8 2.16171 -0.00027 0.00000 0.00142 0.00126 2.16297 A9 2.06163 -0.00008 0.00000 0.00300 0.00304 2.06467 A10 1.64112 -0.00220 0.00000 -0.06393 -0.06373 1.57739 A11 2.13811 -0.00106 0.00000 -0.00683 -0.00716 2.13095 A12 2.10907 0.00094 0.00000 0.00650 0.00666 2.11573 A13 1.65438 0.00068 0.00000 -0.00725 -0.00738 1.64700 A14 2.03597 0.00010 0.00000 0.00044 0.00050 2.03647 A15 1.51390 0.00273 0.00000 -0.00381 -0.00373 1.51016 A16 1.54751 -0.00088 0.00000 -0.00261 -0.00261 1.54490 A17 1.62126 -0.00254 0.00000 0.00371 0.00361 1.62487 A18 1.67666 0.00063 0.00000 -0.00118 -0.00139 1.67527 A19 1.57919 -0.00164 0.00000 -0.02045 -0.02043 1.55876 A20 1.48226 0.00248 0.00000 0.06496 0.06473 1.54698 A21 2.11879 -0.00101 0.00000 -0.00798 -0.00837 2.11042 A22 2.12408 0.00216 0.00000 0.00907 0.00860 2.13269 A23 2.03979 -0.00121 0.00000 -0.00256 -0.00275 2.03704 A24 2.05651 0.00004 0.00000 -0.00467 -0.00461 2.05191 A25 2.16298 0.00012 0.00000 0.00076 0.00060 2.16358 A26 2.06185 -0.00032 0.00000 0.00329 0.00333 2.06518 A27 1.65289 -0.00255 0.00000 -0.06504 -0.06480 1.58809 A28 1.66659 -0.00013 0.00000 -0.00894 -0.00907 1.65752 A29 1.50142 0.00301 0.00000 -0.00229 -0.00222 1.49920 A30 1.54164 -0.00046 0.00000 -0.00222 -0.00221 1.53943 A31 2.13639 -0.00109 0.00000 -0.00741 -0.00774 2.12864 A32 2.10957 0.00094 0.00000 0.00665 0.00681 2.11638 A33 2.03723 0.00015 0.00000 0.00078 0.00084 2.03808 A34 1.63575 -0.00326 0.00000 0.00138 0.00132 1.63707 D1 0.03559 0.00042 0.00000 0.01539 0.01534 0.05093 D2 3.10896 -0.00250 0.00000 0.00505 0.00503 3.11400 D3 3.13533 -0.00149 0.00000 -0.03802 -0.03813 3.09720 D4 -0.07448 -0.00442 0.00000 -0.04836 -0.04844 -0.12292 D5 -1.59754 0.00148 0.00000 0.03685 0.03675 -1.56078 D6 1.47584 -0.00145 0.00000 0.02651 0.02644 1.50228 D7 1.56874 0.00193 0.00000 0.03908 0.03935 1.60809 D8 -1.61292 0.00009 0.00000 -0.01221 -0.01218 -1.62510 D9 -0.08862 0.00027 0.00000 0.00393 0.00364 -0.08498 D10 -1.96958 -0.00079 0.00000 -0.01509 -0.01540 -1.98498 D11 2.19113 0.00027 0.00000 -0.00455 -0.00460 2.18653 D12 0.14744 0.00146 0.00000 -0.00043 -0.00014 0.14729 D13 0.07933 0.00401 0.00000 -0.00075 -0.00081 0.07852 D14 -3.07079 0.00095 0.00000 0.01565 0.01565 -3.05513 D15 -1.47718 0.00042 0.00000 0.00889 0.00875 -1.46843 D16 -3.13061 0.00109 0.00000 -0.01140 -0.01148 3.14109 D17 0.00245 -0.00198 0.00000 0.00500 0.00499 0.00744 D18 1.59606 -0.00250 0.00000 -0.00176 -0.00191 1.59415 D19 -1.97253 -0.00083 0.00000 -0.01405 -0.01448 -1.98701 D20 2.18736 0.00035 0.00000 -0.00325 -0.00346 2.18390 D21 0.14639 0.00150 0.00000 -0.00031 -0.00003 0.14636 D22 -1.55422 -0.00252 0.00000 0.01321 0.01320 -1.54102 D23 1.59557 0.00043 0.00000 -0.00258 -0.00259 1.59298 D24 0.07948 0.00004 0.00000 0.00231 0.00227 0.08176 D25 1.99879 -0.00177 0.00000 -0.01559 -0.01589 1.98290 D26 -0.13693 -0.00087 0.00000 -0.00860 -0.00863 -0.14556 D27 -2.17534 -0.00089 0.00000 -0.00945 -0.00955 -2.18489 D28 1.99709 -0.00180 0.00000 -0.01614 -0.01644 1.98065 D29 -0.13585 -0.00092 0.00000 -0.00873 -0.00876 -0.14461 D30 -2.17678 -0.00090 0.00000 -0.00987 -0.00997 -2.18675 D31 -1.61303 0.00205 0.00000 0.04005 0.04000 -1.57303 D32 1.46195 -0.00077 0.00000 0.02896 0.02894 1.49089 D33 0.03258 0.00034 0.00000 0.01394 0.01390 0.04648 D34 3.10756 -0.00248 0.00000 0.00285 0.00283 3.11040 D35 3.13825 -0.00144 0.00000 -0.03650 -0.03663 3.10162 D36 -0.06995 -0.00426 0.00000 -0.04760 -0.04769 -0.11764 D37 -0.08872 0.00028 0.00000 0.00406 0.00376 -0.08496 D38 1.55199 0.00244 0.00000 0.04208 0.04233 1.59432 D39 -1.62397 0.00074 0.00000 -0.00631 -0.00632 -1.63029 D40 -1.47485 0.00056 0.00000 0.00846 0.00833 -1.46652 D41 0.07445 0.00395 0.00000 -0.00052 -0.00057 0.07388 D42 -3.06896 0.00107 0.00000 0.01569 0.01569 -3.05326 D43 1.59995 -0.00226 0.00000 -0.00295 -0.00310 1.59685 D44 -3.13394 0.00114 0.00000 -0.01193 -0.01199 3.13725 D45 0.00584 -0.00175 0.00000 0.00428 0.00427 0.01011 D46 0.07969 0.00001 0.00000 0.00226 0.00222 0.08191 D47 -1.56061 -0.00176 0.00000 0.01411 0.01409 -1.54652 D48 1.58272 0.00101 0.00000 -0.00148 -0.00149 1.58123 Item Value Threshold Converged? Maximum Force 0.042303 0.000450 NO RMS Force 0.008522 0.000300 NO Maximum Displacement 0.082240 0.001800 NO RMS Displacement 0.025455 0.001200 NO Predicted change in Energy=-2.191450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956059 -2.040203 -0.124355 2 6 0 -3.594246 -0.815723 0.026359 3 1 0 -3.002314 -2.784181 0.645998 4 1 0 -2.479538 -2.315800 -1.023835 5 1 0 -4.093353 -0.624874 0.960138 6 6 0 -3.549828 0.185354 -0.899739 7 1 0 -3.075059 0.063426 -1.836208 8 1 0 -3.993418 1.143391 -0.705290 9 6 0 -0.900393 -1.641203 -0.408040 10 6 0 -0.812866 -0.609116 -1.333940 11 1 0 -0.437176 -2.589715 -0.595052 12 1 0 -1.352830 -1.512261 0.536505 13 1 0 -0.302844 -0.812250 -2.259221 14 6 0 -1.406893 0.609230 -1.175955 15 1 0 -1.926082 0.868061 -0.292846 16 1 0 -1.378392 1.347991 -1.954300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389010 0.000000 3 H 1.071954 2.146896 0.000000 4 H 1.054557 2.143761 1.811358 0.000000 5 H 2.114880 1.075860 2.439602 3.065905 0.000000 6 C 2.430409 1.364473 3.392228 2.723360 2.100245 7 H 2.714748 2.124056 3.778293 2.583662 3.054542 8 H 3.398363 2.129032 4.270139 3.789367 2.431131 9 C 2.113159 2.850783 2.614473 1.824276 3.619369 10 C 2.846820 3.103091 3.666708 2.405563 4.003078 11 H 2.620743 3.674274 2.856214 2.104787 4.432476 12 H 1.812679 2.401949 2.085802 2.085619 2.911595 13 H 3.620093 4.007145 4.428989 2.919732 4.976679 14 C 3.244268 2.874120 4.168947 3.119216 3.647324 15 H 3.089862 2.391609 3.921553 3.313250 2.914770 16 H 4.161441 3.676231 5.145242 3.937213 4.444902 6 7 8 9 10 6 C 0.000000 7 H 1.056998 0.000000 8 H 1.073507 1.813473 0.000000 9 C 3.255393 3.110401 4.172424 0.000000 10 C 2.882823 2.412903 3.685430 1.389301 0.000000 11 H 4.181201 3.941833 5.157043 1.072016 2.147061 12 H 3.125939 3.328457 3.945535 1.055221 2.146112 13 H 3.658730 2.937843 4.456408 2.114497 1.075886 14 C 2.201848 1.875264 2.682716 2.431190 1.364622 15 H 1.863051 2.085558 2.125981 2.713248 2.122540 16 H 2.679357 2.131368 2.905210 3.399218 2.129538 11 12 13 14 15 11 H 0.000000 12 H 1.811008 0.000000 13 H 2.438623 3.067339 0.000000 14 C 3.392793 2.726934 2.100712 0.000000 15 H 3.776822 2.585029 3.053682 1.056614 0.000000 16 H 4.270710 3.792862 2.432369 1.073499 1.814036 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008612 1.228652 0.251582 2 6 0 -1.542841 0.012420 -0.154287 3 1 0 -1.389910 2.153756 -0.132968 4 1 0 -0.275497 1.293564 1.006843 5 1 0 -2.316853 0.031933 -0.901279 6 6 0 -1.085000 -1.200477 0.271211 7 1 0 -0.326354 -1.289592 1.001800 8 1 0 -1.477772 -2.115478 -0.129940 9 6 0 1.044092 1.206415 -0.249768 10 6 0 1.544929 -0.025843 0.151305 11 1 0 1.453446 2.119210 0.135527 12 1 0 0.304094 1.296423 -0.996622 13 1 0 2.325010 -0.028960 0.892247 14 6 0 1.048763 -1.224673 -0.271564 15 1 0 0.280035 -1.288492 -0.993656 16 1 0 1.415818 -2.151326 0.127165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7934919 3.6387507 2.2417955 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0829992367 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.508525377 A.U. after 12 cycles Convg = 0.5668D-08 -V/T = 1.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.014706757 -0.003499732 -0.011307803 2 6 -0.012317639 -0.006493760 -0.004408377 3 1 0.001087291 0.000086289 0.000446878 4 1 -0.036102863 -0.020111265 -0.021354669 5 1 0.001751449 0.000701791 0.000649147 6 6 -0.019852177 -0.008016988 -0.004183778 7 1 -0.031823264 -0.010447707 -0.018056109 8 1 -0.000648550 -0.000537395 -0.000108827 9 6 0.012507847 0.010254394 0.008883113 10 6 0.012296068 0.003185730 0.005589361 11 1 -0.001357474 -0.000805444 -0.000484254 12 1 0.038453277 0.013859706 0.023677783 13 1 -0.001781038 -0.000574050 -0.000703921 14 6 0.020561045 0.005077897 0.004566901 15 1 0.030921526 0.017281927 0.016356255 16 1 0.001011258 0.000038605 0.000438298 ------------------------------------------------------------------- Cartesian Forces: Max 0.038453277 RMS 0.014014614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.034761290 RMS 0.007045252 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03981 0.00805 0.01193 0.01307 0.01390 Eigenvalues --- 0.01806 0.02149 0.02610 0.02833 0.03112 Eigenvalues --- 0.03489 0.03928 0.04435 0.04883 0.05211 Eigenvalues --- 0.05587 0.06981 0.07098 0.08223 0.08964 Eigenvalues --- 0.09041 0.09558 0.12115 0.13827 0.14813 Eigenvalues --- 0.14985 0.18573 0.19518 0.24734 0.27660 Eigenvalues --- 0.33556 0.35080 0.35283 0.38258 0.39091 Eigenvalues --- 0.40112 0.40174 0.40278 0.40371 0.41791 Eigenvalues --- 0.50890 0.54761 Eigenvectors required to have negative eigenvalues: R10 R11 A6 A27 A20 1 -0.28063 -0.27434 -0.21996 0.21995 -0.21935 A10 R7 R4 D38 D7 1 0.21582 0.17826 0.17484 -0.16719 -0.16083 RFO step: Lambda0=4.308212368D-03 Lambda=-4.89497663D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.02357853 RMS(Int)= 0.00041389 Iteration 2 RMS(Cart)= 0.00034290 RMS(Int)= 0.00015519 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00015519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62485 0.00095 0.00000 -0.02648 -0.02651 2.59834 R2 2.02570 0.00021 0.00000 0.00173 0.00173 2.02743 R3 1.99282 0.00190 0.00000 -0.01381 -0.01382 1.97900 R4 3.42547 0.03476 0.00000 0.18308 0.18305 3.60851 R5 2.03308 -0.00012 0.00000 0.00037 0.00037 2.03345 R6 2.57848 0.00136 0.00000 0.02807 0.02808 2.60656 R7 3.44738 0.03424 0.00000 0.18234 0.18231 3.62969 R8 1.99744 0.00327 0.00000 0.01277 0.01277 2.01021 R9 2.02863 -0.00023 0.00000 -0.00168 -0.00168 2.02695 R10 3.52066 0.03343 0.00000 0.06150 0.06155 3.58220 R11 3.54373 0.03277 0.00000 0.06070 0.06072 3.60446 R12 2.62540 0.00097 0.00000 -0.02646 -0.02648 2.59892 R13 2.02582 0.00021 0.00000 0.00194 0.00194 2.02775 R14 1.99408 0.00178 0.00000 -0.01559 -0.01561 1.97847 R15 2.03313 -0.00013 0.00000 0.00037 0.00037 2.03349 R16 2.57876 0.00106 0.00000 0.02705 0.02708 2.60584 R17 1.99671 0.00344 0.00000 0.01462 0.01463 2.01135 R18 2.02862 -0.00026 0.00000 -0.00182 -0.00182 2.02680 A1 2.11067 -0.00051 0.00000 -0.00238 -0.00245 2.10822 A2 2.13004 0.00108 0.00000 0.00428 0.00424 2.13428 A3 1.68108 -0.00091 0.00000 -0.01625 -0.01638 1.66470 A4 2.03877 -0.00085 0.00000 -0.00060 -0.00062 2.03816 A5 1.54910 -0.00194 0.00000 -0.00755 -0.00753 1.54156 A6 1.55822 0.00580 0.00000 0.01016 0.01023 1.56845 A7 2.05297 -0.00009 0.00000 0.00561 0.00562 2.05859 A8 2.16297 0.00010 0.00000 0.00184 0.00182 2.16479 A9 2.06467 -0.00015 0.00000 -0.00780 -0.00779 2.05688 A10 1.57739 -0.00582 0.00000 -0.01101 -0.01106 1.56633 A11 2.13095 -0.00076 0.00000 -0.00484 -0.00554 2.12541 A12 2.11573 0.00063 0.00000 0.00119 0.00076 2.11649 A13 1.64700 0.00036 0.00000 0.00429 0.00450 1.65150 A14 2.03647 0.00015 0.00000 0.00406 0.00354 2.04001 A15 1.51016 0.00201 0.00000 0.05132 0.05133 1.56149 A16 1.54490 -0.00026 0.00000 -0.00164 -0.00172 1.54318 A17 1.62487 -0.00197 0.00000 -0.05014 -0.05017 1.57470 A18 1.67527 -0.00070 0.00000 -0.01610 -0.01622 1.65905 A19 1.55876 -0.00243 0.00000 -0.00504 -0.00503 1.55373 A20 1.54698 0.00606 0.00000 0.01089 0.01095 1.55794 A21 2.11042 -0.00054 0.00000 -0.00331 -0.00335 2.10707 A22 2.13269 0.00114 0.00000 0.00385 0.00383 2.13652 A23 2.03704 -0.00085 0.00000 0.00036 0.00035 2.03739 A24 2.05191 -0.00018 0.00000 0.00544 0.00544 2.05735 A25 2.16358 0.00036 0.00000 0.00326 0.00325 2.16683 A26 2.06518 -0.00032 0.00000 -0.00895 -0.00895 2.05623 A27 1.58809 -0.00609 0.00000 -0.01082 -0.01090 1.57719 A28 1.65752 -0.00031 0.00000 0.00305 0.00320 1.66072 A29 1.49920 0.00230 0.00000 0.05103 0.05101 1.55021 A30 1.53943 0.00005 0.00000 0.00024 0.00019 1.53961 A31 2.12864 -0.00075 0.00000 -0.00304 -0.00370 2.12494 A32 2.11638 0.00062 0.00000 0.00070 0.00026 2.11664 A33 2.03808 0.00015 0.00000 0.00309 0.00252 2.04060 A34 1.63707 -0.00241 0.00000 -0.05161 -0.05157 1.58551 D1 0.05093 0.00065 0.00000 -0.01953 -0.01953 0.03140 D2 3.11400 -0.00152 0.00000 -0.02506 -0.02509 3.08890 D3 3.09720 -0.00294 0.00000 -0.00294 -0.00291 3.09429 D4 -0.12292 -0.00511 0.00000 -0.00847 -0.00848 -0.13139 D5 -1.56078 0.00354 0.00000 -0.00053 -0.00056 -1.56135 D6 1.50228 0.00137 0.00000 -0.00605 -0.00613 1.49616 D7 1.60809 0.00292 0.00000 -0.01254 -0.01260 1.59549 D8 -1.62510 -0.00052 0.00000 0.00329 0.00328 -1.62182 D9 -0.08498 0.00027 0.00000 -0.00001 0.00003 -0.08496 D10 -1.98498 -0.00089 0.00000 0.00433 0.00447 -1.98051 D11 2.18653 -0.00011 0.00000 0.00828 0.00823 2.19476 D12 0.14729 0.00087 0.00000 0.00901 0.00902 0.15631 D13 0.07852 0.00311 0.00000 0.03561 0.03556 0.11408 D14 -3.05513 0.00059 0.00000 -0.02823 -0.02820 -3.08334 D15 -1.46843 0.00055 0.00000 -0.02744 -0.02742 -1.49585 D16 3.14109 0.00093 0.00000 0.03061 0.03056 -3.11153 D17 0.00744 -0.00160 0.00000 -0.03323 -0.03320 -0.02576 D18 1.59415 -0.00163 0.00000 -0.03243 -0.03242 1.56173 D19 -1.98701 -0.00089 0.00000 0.00458 0.00470 -1.98231 D20 2.18390 -0.00003 0.00000 0.00928 0.00925 2.19315 D21 0.14636 0.00089 0.00000 0.00903 0.00904 0.15540 D22 -1.54102 -0.00177 0.00000 -0.03980 -0.03969 -1.58071 D23 1.59298 0.00065 0.00000 0.02128 0.02140 1.61438 D24 0.08176 -0.00006 0.00000 -0.00253 -0.00249 0.07927 D25 1.98290 -0.00165 0.00000 0.00091 0.00126 1.98417 D26 -0.14556 -0.00098 0.00000 0.00320 0.00315 -0.14241 D27 -2.18489 -0.00103 0.00000 0.00206 0.00197 -2.18292 D28 1.98065 -0.00162 0.00000 0.00290 0.00321 1.98387 D29 -0.14461 -0.00101 0.00000 0.00310 0.00307 -0.14153 D30 -2.18675 -0.00100 0.00000 0.00368 0.00355 -2.18321 D31 -1.57303 0.00395 0.00000 -0.00160 -0.00164 -1.57467 D32 1.49089 0.00186 0.00000 -0.00583 -0.00590 1.48499 D33 0.04648 0.00061 0.00000 -0.01769 -0.01768 0.02879 D34 3.11040 -0.00149 0.00000 -0.02193 -0.02195 3.08845 D35 3.10162 -0.00296 0.00000 -0.00483 -0.00480 3.09682 D36 -0.11764 -0.00505 0.00000 -0.00907 -0.00907 -0.12670 D37 -0.08496 0.00027 0.00000 -0.00006 -0.00003 -0.08499 D38 1.59432 0.00332 0.00000 -0.01206 -0.01212 1.58220 D39 -1.63029 -0.00009 0.00000 0.00011 0.00010 -1.63019 D40 -1.46652 0.00060 0.00000 -0.02549 -0.02548 -1.49200 D41 0.07388 0.00307 0.00000 0.03644 0.03641 0.11029 D42 -3.05326 0.00068 0.00000 -0.02770 -0.02767 -3.08094 D43 1.59685 -0.00150 0.00000 -0.02916 -0.02914 1.56771 D44 3.13725 0.00097 0.00000 0.03278 0.03275 -3.11319 D45 0.01011 -0.00143 0.00000 -0.03136 -0.03134 -0.02123 D46 0.08191 -0.00008 0.00000 -0.00272 -0.00266 0.07925 D47 -1.54652 -0.00117 0.00000 -0.03810 -0.03804 -1.58457 D48 1.58123 0.00113 0.00000 0.02329 0.02337 1.60460 Item Value Threshold Converged? Maximum Force 0.034761 0.000450 NO RMS Force 0.007045 0.000300 NO Maximum Displacement 0.106363 0.001800 NO RMS Displacement 0.023605 0.001200 NO Predicted change in Energy=-1.664812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.992258 -2.050818 -0.135177 2 6 0 -3.600305 -0.827991 0.024658 3 1 0 -3.029504 -2.788606 0.642853 4 1 0 -2.535364 -2.335173 -1.033567 5 1 0 -4.086922 -0.625512 0.962794 6 6 0 -3.543937 0.189563 -0.904841 7 1 0 -3.101920 0.049856 -1.862276 8 1 0 -3.990736 1.145374 -0.711700 9 6 0 -0.866216 -1.628141 -0.398477 10 6 0 -0.803451 -0.614262 -1.325583 11 1 0 -0.409820 -2.579301 -0.594466 12 1 0 -1.296545 -1.498134 0.547062 13 1 0 -0.307571 -0.816016 -2.259041 14 6 0 -1.414514 0.612529 -1.173640 15 1 0 -1.900751 0.887682 -0.267702 16 1 0 -1.381476 1.351081 -1.950675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374981 0.000000 3 H 1.072869 2.133539 0.000000 4 H 1.047242 2.127331 1.805591 0.000000 5 H 2.106021 1.076054 2.428883 3.052168 0.000000 6 C 2.432291 1.379334 3.395510 2.721779 2.108848 7 H 2.721715 2.139982 3.786527 2.587684 3.067144 8 H 3.397791 2.142156 4.270244 3.786280 2.439102 9 C 2.183583 2.880022 2.666619 1.920752 3.637481 10 C 2.876045 3.113073 3.682094 2.458929 4.002246 11 H 2.675673 3.691828 2.904739 2.184112 4.445608 12 H 1.909543 2.455465 2.162786 2.175706 2.953051 13 H 3.639104 4.007184 4.440835 2.961872 4.969910 14 C 3.265134 2.879010 4.180378 3.156719 3.638524 15 H 3.137473 2.432590 3.951998 3.372844 2.929713 16 H 4.178944 3.684223 5.155520 3.970014 4.440119 6 7 8 9 10 6 C 0.000000 7 H 1.063757 0.000000 8 H 1.072617 1.820434 0.000000 9 C 3.275766 3.155432 4.189644 0.000000 10 C 2.886767 2.451949 3.692148 1.375287 0.000000 11 H 4.193523 3.970795 5.168163 1.073040 2.133274 12 H 3.163403 3.385345 3.978854 1.046961 2.128654 13 H 3.649536 2.952209 4.450508 2.105548 1.076079 14 C 2.187601 1.907396 2.670998 2.433539 1.378950 15 H 1.895621 2.165047 2.152110 2.723367 2.139863 16 H 2.668170 2.158918 2.895793 3.398613 2.141827 11 12 13 14 15 11 H 0.000000 12 H 1.805073 0.000000 13 H 2.427023 3.052469 0.000000 14 C 3.395973 2.725734 2.108118 0.000000 15 H 3.788090 2.592493 3.066959 1.064358 0.000000 16 H 4.269815 3.789977 2.438169 1.072536 1.821204 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.043373 1.225565 0.263915 2 6 0 -1.547145 0.019659 -0.163375 3 1 0 -1.414848 2.148925 -0.136662 4 1 0 -0.338182 1.295559 1.034967 5 1 0 -2.301644 0.031641 -0.930500 6 6 0 -1.078966 -1.206464 0.260884 7 1 0 -0.353493 -1.292080 1.034148 8 1 0 -1.469305 -2.120970 -0.141388 9 6 0 1.075895 1.204778 -0.261732 10 6 0 1.548885 -0.015818 0.159982 11 1 0 1.476632 2.116125 0.138606 12 1 0 0.364455 1.297997 -1.024156 13 1 0 2.310526 -0.024983 0.920091 14 6 0 1.045363 -1.228570 -0.260969 15 1 0 0.309264 -1.293907 -1.026963 16 1 0 1.412640 -2.153210 0.139631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7652853 3.5806045 2.2222766 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.0482371701 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.525070964 A.U. after 12 cycles Convg = 0.6375D-08 -V/T = 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013550183 -0.002044501 -0.001906190 2 6 -0.011434291 -0.000849760 -0.005948202 3 1 0.000333299 -0.000044331 -0.000067999 4 1 -0.026253262 -0.017776290 -0.022839070 5 1 0.001886530 0.000722261 0.000680464 6 6 -0.007396282 -0.011294488 -0.010171704 7 1 -0.033638471 -0.009741107 -0.013325584 8 1 0.000137701 -0.000076087 0.000090565 9 6 0.012571340 0.005332532 0.000159025 10 6 0.009342578 0.007324898 0.003533378 11 1 -0.000757852 -0.000241394 -0.000016786 12 1 0.028063973 0.012228899 0.025420400 13 1 -0.001929397 -0.000715294 -0.000748201 14 6 0.009253715 0.001836807 0.013769653 15 1 0.033241968 0.015381639 0.011316395 16 1 0.000128633 -0.000043785 0.000053855 ------------------------------------------------------------------- Cartesian Forces: Max 0.033638471 RMS 0.012295450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028490690 RMS 0.006065688 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.03861 0.00714 0.00808 0.01232 0.01314 Eigenvalues --- 0.01391 0.02022 0.02611 0.02831 0.03012 Eigenvalues --- 0.03346 0.03663 0.04464 0.04874 0.05199 Eigenvalues --- 0.05581 0.07074 0.07420 0.08154 0.08959 Eigenvalues --- 0.09001 0.09542 0.12091 0.13920 0.14808 Eigenvalues --- 0.14981 0.18572 0.19495 0.24593 0.27527 Eigenvalues --- 0.34437 0.35047 0.35308 0.38261 0.39091 Eigenvalues --- 0.40112 0.40174 0.40277 0.40371 0.41799 Eigenvalues --- 0.50886 0.54786 Eigenvectors required to have negative eigenvalues: R10 R11 A6 A27 A20 1 -0.29600 -0.28950 -0.23466 0.23454 -0.23414 A10 D38 D7 D31 R1 1 0.23077 -0.17317 -0.16648 -0.15456 -0.15182 RFO step: Lambda0=5.367827474D-03 Lambda=-4.95846754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.364 Iteration 1 RMS(Cart)= 0.02639416 RMS(Int)= 0.00066338 Iteration 2 RMS(Cart)= 0.00066056 RMS(Int)= 0.00026318 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00026318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59834 0.00112 0.00000 -0.02489 -0.02500 2.57334 R2 2.02743 -0.00003 0.00000 0.00099 0.00099 2.02842 R3 1.97900 0.00781 0.00000 0.01622 0.01610 1.99510 R4 3.60851 0.02762 0.00000 0.15109 0.15109 3.75960 R5 2.03345 -0.00012 0.00000 0.00023 0.00023 2.03368 R6 2.60656 -0.00187 0.00000 0.02203 0.02214 2.62870 R7 3.62969 0.02722 0.00000 0.14969 0.14965 3.77935 R8 2.01021 -0.00435 0.00000 -0.01656 -0.01645 1.99376 R9 2.02695 -0.00011 0.00000 -0.00103 -0.00103 2.02593 R10 3.58220 0.02849 0.00000 0.08634 0.08632 3.66853 R11 3.60446 0.02786 0.00000 0.08514 0.08517 3.68963 R12 2.59892 0.00119 0.00000 -0.02489 -0.02499 2.57392 R13 2.02775 -0.00011 0.00000 0.00096 0.00096 2.02871 R14 1.97847 0.00818 0.00000 0.01666 0.01655 1.99502 R15 2.03349 -0.00011 0.00000 0.00024 0.00024 2.03373 R16 2.60584 -0.00168 0.00000 0.02230 0.02242 2.62825 R17 2.01135 -0.00481 0.00000 -0.01741 -0.01728 1.99406 R18 2.02680 -0.00007 0.00000 -0.00096 -0.00096 2.02584 A1 2.10822 0.00085 0.00000 0.00707 0.00719 2.11541 A2 2.13428 -0.00109 0.00000 -0.00568 -0.00608 2.12820 A3 1.66470 -0.00136 0.00000 -0.01459 -0.01475 1.64995 A4 2.03816 0.00006 0.00000 0.00025 0.00028 2.03844 A5 1.54156 -0.00168 0.00000 -0.00248 -0.00243 1.53913 A6 1.56845 0.00552 0.00000 -0.00398 -0.00392 1.56454 A7 2.05859 -0.00009 0.00000 0.00480 0.00489 2.06348 A8 2.16479 0.00002 0.00000 0.00037 0.00016 2.16494 A9 2.05688 -0.00005 0.00000 -0.00575 -0.00564 2.05124 A10 1.56633 -0.00540 0.00000 0.00343 0.00335 1.56968 A11 2.12541 0.00146 0.00000 0.00667 0.00561 2.13102 A12 2.11649 -0.00083 0.00000 -0.00945 -0.01012 2.10637 A13 1.65150 -0.00017 0.00000 0.00008 -0.00020 1.65130 A14 2.04001 -0.00079 0.00000 -0.00077 -0.00151 2.03850 A15 1.56149 0.00439 0.00000 0.07920 0.07893 1.64042 A16 1.54318 -0.00125 0.00000 -0.01325 -0.01318 1.53000 A17 1.57470 -0.00451 0.00000 -0.07863 -0.07841 1.49629 A18 1.65905 -0.00107 0.00000 -0.01420 -0.01437 1.64468 A19 1.55373 -0.00212 0.00000 -0.00099 -0.00095 1.55277 A20 1.55794 0.00563 0.00000 -0.00329 -0.00322 1.55472 A21 2.10707 0.00086 0.00000 0.00665 0.00678 2.11386 A22 2.13652 -0.00104 0.00000 -0.00594 -0.00632 2.13020 A23 2.03739 0.00001 0.00000 0.00064 0.00068 2.03807 A24 2.05735 -0.00013 0.00000 0.00464 0.00472 2.06207 A25 2.16683 0.00008 0.00000 0.00109 0.00090 2.16773 A26 2.05623 -0.00007 0.00000 -0.00620 -0.00610 2.05013 A27 1.57719 -0.00579 0.00000 0.00252 0.00244 1.57962 A28 1.66072 -0.00086 0.00000 -0.00192 -0.00226 1.65846 A29 1.55021 0.00477 0.00000 0.07941 0.07915 1.62936 A30 1.53961 -0.00103 0.00000 -0.01107 -0.01096 1.52865 A31 2.12494 0.00139 0.00000 0.00820 0.00722 2.13216 A32 2.11664 -0.00077 0.00000 -0.00998 -0.01066 2.10598 A33 2.04060 -0.00076 0.00000 -0.00139 -0.00223 2.03837 A34 1.58551 -0.00470 0.00000 -0.07934 -0.07908 1.50643 D1 0.03140 0.00099 0.00000 -0.01063 -0.01065 0.02075 D2 3.08890 -0.00077 0.00000 -0.01903 -0.01908 3.06983 D3 3.09429 -0.00188 0.00000 0.01503 0.01508 3.10937 D4 -0.13139 -0.00365 0.00000 0.00663 0.00665 -0.12474 D5 -1.56135 0.00368 0.00000 0.00024 0.00039 -1.56096 D6 1.49616 0.00191 0.00000 -0.00816 -0.00804 1.48811 D7 1.59549 0.00185 0.00000 -0.02298 -0.02300 1.57249 D8 -1.62182 -0.00087 0.00000 0.00201 0.00197 -1.61985 D9 -0.08496 0.00003 0.00000 -0.00278 -0.00274 -0.08769 D10 -1.98051 0.00104 0.00000 0.01731 0.01762 -1.96289 D11 2.19476 0.00037 0.00000 0.01076 0.01085 2.20561 D12 0.15631 0.00047 0.00000 0.01033 0.01038 0.16669 D13 0.11408 0.00436 0.00000 0.05794 0.05796 0.17203 D14 -3.08334 0.00078 0.00000 -0.01998 -0.01991 -3.10325 D15 -1.49585 -0.00087 0.00000 -0.03634 -0.03631 -1.53216 D16 -3.11153 0.00260 0.00000 0.05002 0.05005 -3.06148 D17 -0.02576 -0.00099 0.00000 -0.02791 -0.02782 -0.05358 D18 1.56173 -0.00263 0.00000 -0.04427 -0.04422 1.51751 D19 -1.98231 0.00103 0.00000 0.01724 0.01754 -1.96477 D20 2.19315 0.00041 0.00000 0.01112 0.01121 2.20437 D21 0.15540 0.00049 0.00000 0.01037 0.01042 0.16582 D22 -1.58071 -0.00280 0.00000 -0.05308 -0.05339 -1.63410 D23 1.61438 0.00064 0.00000 0.02188 0.02189 1.63627 D24 0.07927 -0.00021 0.00000 -0.00349 -0.00322 0.07605 D25 1.98417 0.00078 0.00000 0.01558 0.01614 2.00031 D26 -0.14241 -0.00107 0.00000 0.00179 0.00146 -0.14095 D27 -2.18292 -0.00015 0.00000 0.00507 0.00501 -2.17791 D28 1.98387 0.00072 0.00000 0.01731 0.01778 2.00164 D29 -0.14153 -0.00109 0.00000 0.00172 0.00139 -0.14014 D30 -2.18321 -0.00015 0.00000 0.00629 0.00615 -2.17705 D31 -1.57467 0.00397 0.00000 -0.00029 -0.00012 -1.57479 D32 1.48499 0.00226 0.00000 -0.00746 -0.00731 1.47768 D33 0.02879 0.00094 0.00000 -0.00920 -0.00921 0.01958 D34 3.08845 -0.00077 0.00000 -0.01638 -0.01641 3.07204 D35 3.09682 -0.00193 0.00000 0.01338 0.01345 3.11028 D36 -0.12670 -0.00364 0.00000 0.00621 0.00626 -0.12044 D37 -0.08499 0.00005 0.00000 -0.00277 -0.00272 -0.08771 D38 1.58220 0.00232 0.00000 -0.02198 -0.02201 1.56019 D39 -1.63019 -0.00041 0.00000 0.00001 -0.00001 -1.63020 D40 -1.49200 -0.00096 0.00000 -0.03560 -0.03556 -1.52756 D41 0.11029 0.00430 0.00000 0.05789 0.05795 0.16824 D42 -3.08094 0.00086 0.00000 -0.02043 -0.02036 -3.10130 D43 1.56771 -0.00267 0.00000 -0.04230 -0.04224 1.52547 D44 -3.11319 0.00258 0.00000 0.05119 0.05127 -3.06192 D45 -0.02123 -0.00086 0.00000 -0.02713 -0.02704 -0.04828 D46 0.07925 -0.00020 0.00000 -0.00359 -0.00332 0.07593 D47 -1.58457 -0.00220 0.00000 -0.05084 -0.05124 -1.63580 D48 1.60460 0.00110 0.00000 0.02448 0.02445 1.62906 Item Value Threshold Converged? Maximum Force 0.028491 0.000450 NO RMS Force 0.006066 0.000300 NO Maximum Displacement 0.079309 0.001800 NO RMS Displacement 0.026561 0.001200 NO Predicted change in Energy=-1.572360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.030329 -2.060376 -0.134784 2 6 0 -3.603789 -0.834860 0.018918 3 1 0 -3.063911 -2.792394 0.649559 4 1 0 -2.574938 -2.354212 -1.040825 5 1 0 -4.077736 -0.608847 0.958308 6 6 0 -3.525420 0.185290 -0.923509 7 1 0 -3.140660 0.024831 -1.892709 8 1 0 -3.968333 1.142562 -0.731679 9 6 0 -0.829035 -1.619642 -0.398942 10 6 0 -0.799173 -0.614298 -1.317421 11 1 0 -0.375808 -2.571183 -0.603047 12 1 0 -1.254576 -1.491203 0.558641 13 1 0 -0.323656 -0.805202 -2.263811 14 6 0 -1.431992 0.613328 -1.153616 15 1 0 -1.859890 0.906543 -0.234702 16 1 0 -1.402044 1.351791 -1.930158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.361753 0.000000 3 H 1.073393 2.126291 0.000000 4 H 1.055761 2.118967 1.813421 0.000000 5 H 2.097343 1.076179 2.427147 3.049793 0.000000 6 C 2.431094 1.391049 3.399137 2.714084 2.115878 7 H 2.729571 2.146596 3.795493 2.589516 3.067238 8 H 3.390420 2.146273 4.267280 3.776845 2.436280 9 C 2.260469 2.913718 2.733016 1.999946 3.663044 10 C 2.909953 3.114534 3.707041 2.501429 3.990983 11 H 2.743479 3.717731 2.973862 2.252753 4.471338 12 H 1.989496 2.498177 2.230484 2.246426 2.984714 13 H 3.665282 3.996374 4.466056 2.993893 4.951133 14 C 3.277406 2.861606 4.184918 3.182034 3.599151 15 H 3.191006 2.477498 3.989200 3.434189 2.939136 16 H 4.185399 3.664427 5.156647 3.987613 4.398484 6 7 8 9 10 6 C 0.000000 7 H 1.055052 0.000000 8 H 1.072074 1.811728 0.000000 9 C 3.286859 3.206125 4.194721 0.000000 10 C 2.868262 2.494394 3.670589 1.362062 0.000000 11 H 4.197725 4.005861 5.168626 1.073547 2.125787 12 H 3.188123 3.444529 3.995763 1.055721 2.120369 13 H 3.609539 2.960098 4.407368 2.096773 1.076204 14 C 2.149094 1.952468 2.625099 2.432950 1.390811 15 H 1.941302 2.273055 2.179043 2.733358 2.147174 16 H 2.623508 2.187468 2.840066 3.391515 2.145787 11 12 13 14 15 11 H 0.000000 12 H 1.813314 0.000000 13 H 2.424778 3.050155 0.000000 14 C 3.399965 2.718888 2.114987 0.000000 15 H 3.799047 2.597110 3.067144 1.055213 0.000000 16 H 4.266627 3.781333 2.434515 1.072027 1.811751 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.084733 1.223643 0.264947 2 6 0 -1.547107 0.019856 -0.172635 3 1 0 -1.450935 2.143840 -0.148946 4 1 0 -0.388413 1.300852 1.054762 5 1 0 -2.278852 0.011938 -0.961714 6 6 0 -1.056926 -1.207290 0.261937 7 1 0 -0.392240 -1.288564 1.077242 8 1 0 -1.437094 -2.123416 -0.144911 9 6 0 1.113211 1.204910 -0.262700 10 6 0 1.548442 -0.011294 0.169315 11 1 0 1.507702 2.114016 0.150102 12 1 0 0.410801 1.303216 -1.044687 13 1 0 2.287596 -0.037666 0.951089 14 6 0 1.027259 -1.226522 -0.261901 15 1 0 0.352415 -1.293110 -1.070372 16 1 0 1.388139 -2.150931 0.143655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7475968 3.5441648 2.2140313 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4305327880 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.541187664 A.U. after 12 cycles Convg = 0.4476D-08 -V/T = 2.0005 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012851609 -0.002949013 -0.004452739 2 6 -0.009583646 -0.003337722 -0.003175269 3 1 -0.000205369 0.000126288 -0.000239696 4 1 -0.022552295 -0.013247739 -0.013761426 5 1 0.001846360 0.000751167 0.000664003 6 6 0.005342580 -0.004706912 -0.009563566 7 1 -0.031669940 -0.011860880 -0.019364722 8 1 -0.000154857 0.000222615 -0.000437579 9 6 0.011878432 0.005979447 0.003133973 10 6 0.009270215 0.003349846 0.003139317 11 1 -0.000345018 0.000193206 -0.000010891 12 1 0.024218148 0.008474172 0.015722111 13 1 -0.001928223 -0.000672140 -0.000763613 14 6 -0.004667805 0.000623095 0.010869170 15 1 0.031258604 0.016497787 0.018011848 16 1 0.000144423 0.000556780 0.000229079 ------------------------------------------------------------------- Cartesian Forces: Max 0.031669940 RMS 0.010958604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022907621 RMS 0.005245817 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05860 0.00803 0.00905 0.01254 0.01312 Eigenvalues --- 0.01390 0.02039 0.02597 0.02826 0.03077 Eigenvalues --- 0.03367 0.03716 0.04363 0.04873 0.05174 Eigenvalues --- 0.05565 0.07057 0.07448 0.08125 0.08948 Eigenvalues --- 0.08976 0.09504 0.12039 0.14179 0.14797 Eigenvalues --- 0.14971 0.18585 0.19458 0.24379 0.27368 Eigenvalues --- 0.34373 0.35052 0.35286 0.38259 0.39090 Eigenvalues --- 0.40111 0.40174 0.40276 0.40369 0.41798 Eigenvalues --- 0.50878 0.54768 Eigenvectors required to have negative eigenvalues: R10 A6 A20 A27 A15 1 -0.20025 -0.19997 -0.19919 0.19899 0.19792 A10 R11 A34 A17 A29 1 0.19622 -0.19575 -0.19355 -0.19329 0.19281 RFO step: Lambda0=1.210685012D-03 Lambda=-4.33691642D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.376 Iteration 1 RMS(Cart)= 0.02451097 RMS(Int)= 0.00048174 Iteration 2 RMS(Cart)= 0.00052325 RMS(Int)= 0.00011724 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57334 0.00007 0.00000 0.01468 0.01464 2.58798 R2 2.02842 -0.00025 0.00000 -0.00112 -0.00112 2.02730 R3 1.99510 0.00245 0.00000 0.00954 0.00948 2.00458 R4 3.75960 0.02290 0.00000 0.09241 0.09250 3.85210 R5 2.03368 -0.00008 0.00000 0.00002 0.00002 2.03370 R6 2.62870 0.00177 0.00000 -0.00912 -0.00909 2.61961 R7 3.77935 0.02254 0.00000 0.09057 0.09061 3.86996 R8 1.99376 -0.00111 0.00000 -0.01702 -0.01698 1.97678 R9 2.02593 0.00018 0.00000 0.00075 0.00075 2.02668 R10 3.66853 0.02291 0.00000 0.15162 0.15152 3.82005 R11 3.68963 0.02239 0.00000 0.14884 0.14880 3.83843 R12 2.57392 0.00013 0.00000 0.01432 0.01429 2.58821 R13 2.02871 -0.00031 0.00000 -0.00136 -0.00136 2.02735 R14 1.99502 0.00259 0.00000 0.01044 0.01041 2.00543 R15 2.03373 -0.00006 0.00000 0.00000 0.00000 2.03373 R16 2.62825 0.00185 0.00000 -0.00859 -0.00856 2.61969 R17 1.99406 -0.00136 0.00000 -0.01841 -0.01834 1.97573 R18 2.02584 0.00022 0.00000 0.00087 0.00087 2.02670 A1 2.11541 0.00088 0.00000 0.00095 0.00077 2.11618 A2 2.12820 -0.00119 0.00000 -0.00298 -0.00346 2.12473 A3 1.64995 -0.00147 0.00000 -0.00937 -0.00923 1.64071 A4 2.03844 0.00023 0.00000 -0.00005 -0.00034 2.03809 A5 1.53913 -0.00072 0.00000 -0.00803 -0.00809 1.53105 A6 1.56454 0.00383 0.00000 0.05877 0.05879 1.62333 A7 2.06348 -0.00010 0.00000 -0.00377 -0.00373 2.05975 A8 2.16494 0.00031 0.00000 0.00036 0.00023 2.16517 A9 2.05124 -0.00031 0.00000 0.00272 0.00278 2.05403 A10 1.56968 -0.00379 0.00000 -0.05827 -0.05831 1.51137 A11 2.13102 0.00085 0.00000 0.00325 0.00312 2.13414 A12 2.10637 -0.00061 0.00000 -0.00462 -0.00479 2.10158 A13 1.65130 -0.00136 0.00000 -0.01370 -0.01393 1.63737 A14 2.03850 -0.00086 0.00000 -0.00216 -0.00229 2.03621 A15 1.64042 0.00860 0.00000 0.05256 0.05254 1.69296 A16 1.53000 -0.00250 0.00000 -0.01160 -0.01151 1.51849 A17 1.49629 -0.00863 0.00000 -0.05295 -0.05295 1.44334 A18 1.64468 -0.00123 0.00000 -0.00731 -0.00717 1.63751 A19 1.55277 -0.00115 0.00000 -0.01195 -0.01202 1.54075 A20 1.55472 0.00396 0.00000 0.05920 0.05923 1.61394 A21 2.11386 0.00091 0.00000 0.00150 0.00133 2.11519 A22 2.13020 -0.00116 0.00000 -0.00295 -0.00351 2.12670 A23 2.03807 0.00017 0.00000 -0.00049 -0.00066 2.03741 A24 2.06207 -0.00013 0.00000 -0.00358 -0.00354 2.05853 A25 2.16773 0.00034 0.00000 -0.00033 -0.00047 2.16725 A26 2.05013 -0.00031 0.00000 0.00322 0.00328 2.05341 A27 1.57962 -0.00405 0.00000 -0.05980 -0.05978 1.51984 A28 1.65846 -0.00185 0.00000 -0.01574 -0.01597 1.64249 A29 1.62936 0.00888 0.00000 0.05400 0.05401 1.68337 A30 1.52865 -0.00234 0.00000 -0.01080 -0.01072 1.51794 A31 2.13216 0.00077 0.00000 0.00293 0.00284 2.13500 A32 2.10598 -0.00054 0.00000 -0.00452 -0.00469 2.10129 A33 2.03837 -0.00082 0.00000 -0.00180 -0.00197 2.03640 A34 1.50643 -0.00886 0.00000 -0.05412 -0.05410 1.45233 D1 0.02075 0.00068 0.00000 0.02030 0.02035 0.04110 D2 3.06983 -0.00063 0.00000 0.01145 0.01153 3.08136 D3 3.10937 -0.00114 0.00000 -0.02803 -0.02797 3.08140 D4 -0.12474 -0.00245 0.00000 -0.03688 -0.03679 -0.16153 D5 -1.56096 0.00235 0.00000 0.03531 0.03537 -1.52559 D6 1.48811 0.00103 0.00000 0.02646 0.02655 1.51466 D7 1.57249 0.00067 0.00000 0.02607 0.02612 1.59862 D8 -1.61985 -0.00105 0.00000 -0.02021 -0.02011 -1.63996 D9 -0.08769 0.00007 0.00000 0.00052 0.00048 -0.08721 D10 -1.96289 0.00155 0.00000 0.00018 0.00025 -1.96264 D11 2.20561 0.00074 0.00000 -0.00008 0.00004 2.20565 D12 0.16669 0.00064 0.00000 0.00206 0.00211 0.16881 D13 0.17203 0.00576 0.00000 0.03927 0.03928 0.21132 D14 -3.10325 0.00002 0.00000 0.00692 0.00694 -3.09631 D15 -1.53216 -0.00376 0.00000 -0.01511 -0.01498 -1.54714 D16 -3.06148 0.00447 0.00000 0.03015 0.03017 -3.03131 D17 -0.05358 -0.00128 0.00000 -0.00219 -0.00218 -0.05575 D18 1.51751 -0.00505 0.00000 -0.02422 -0.02410 1.49342 D19 -1.96477 0.00155 0.00000 0.00073 0.00072 -1.96405 D20 2.20437 0.00075 0.00000 0.00030 0.00031 2.20468 D21 0.16582 0.00066 0.00000 0.00215 0.00220 0.16802 D22 -1.63410 -0.00429 0.00000 -0.01794 -0.01806 -1.65216 D23 1.63627 0.00123 0.00000 0.01342 0.01335 1.64962 D24 0.07605 -0.00024 0.00000 0.00006 0.00006 0.07611 D25 2.00031 0.00140 0.00000 0.00174 0.00165 2.00196 D26 -0.14095 -0.00049 0.00000 -0.00709 -0.00715 -0.14810 D27 -2.17791 0.00060 0.00000 -0.00370 -0.00367 -2.18158 D28 2.00164 0.00130 0.00000 0.00147 0.00133 2.00297 D29 -0.14014 -0.00051 0.00000 -0.00718 -0.00724 -0.14738 D30 -2.17705 0.00057 0.00000 -0.00394 -0.00394 -2.18099 D31 -1.57479 0.00265 0.00000 0.03772 0.03780 -1.53699 D32 1.47768 0.00138 0.00000 0.02838 0.02849 1.50617 D33 0.01958 0.00065 0.00000 0.01943 0.01948 0.03906 D34 3.07204 -0.00062 0.00000 0.01009 0.01017 3.08221 D35 3.11028 -0.00116 0.00000 -0.02747 -0.02741 3.08287 D36 -0.12044 -0.00243 0.00000 -0.03681 -0.03672 -0.15716 D37 -0.08771 0.00008 0.00000 0.00066 0.00062 -0.08709 D38 1.56019 0.00108 0.00000 0.02905 0.02907 1.58927 D39 -1.63020 -0.00063 0.00000 -0.01587 -0.01577 -1.64597 D40 -1.52756 -0.00380 0.00000 -0.01569 -0.01557 -1.54312 D41 0.16824 0.00573 0.00000 0.03908 0.03913 0.20737 D42 -3.10130 0.00007 0.00000 0.00664 0.00667 -3.09463 D43 1.52547 -0.00506 0.00000 -0.02529 -0.02517 1.50030 D44 -3.06192 0.00448 0.00000 0.02948 0.02952 -3.03240 D45 -0.04828 -0.00119 0.00000 -0.00296 -0.00293 -0.05121 D46 0.07593 -0.00025 0.00000 0.00004 0.00005 0.07598 D47 -1.63580 -0.00387 0.00000 -0.01640 -0.01651 -1.65232 D48 1.62906 0.00157 0.00000 0.01506 0.01502 1.64407 Item Value Threshold Converged? Maximum Force 0.022908 0.000450 NO RMS Force 0.005246 0.000300 NO Maximum Displacement 0.104529 0.001800 NO RMS Displacement 0.024654 0.001200 NO Predicted change in Energy=-1.517899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.024758 -2.067067 -0.145547 2 6 0 -3.599401 -0.833252 0.006185 3 1 0 -3.058092 -2.796911 0.640024 4 1 0 -2.607928 -2.378634 -1.069899 5 1 0 -4.054121 -0.600449 0.953397 6 6 0 -3.532138 0.176264 -0.941448 7 1 0 -3.194678 0.005365 -1.916729 8 1 0 -3.968850 1.135779 -0.744440 9 6 0 -0.833337 -1.618879 -0.386174 10 6 0 -0.805877 -0.606819 -1.308585 11 1 0 -0.383570 -2.570824 -0.592258 12 1 0 -1.219037 -1.474825 0.591932 13 1 0 -0.350758 -0.806641 -2.263130 14 6 0 -1.424089 0.621805 -1.135179 15 1 0 -1.804575 0.930835 -0.211695 16 1 0 -1.400082 1.356384 -1.916232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369502 0.000000 3 H 1.072803 2.133242 0.000000 4 H 1.060777 2.128187 1.816987 0.000000 5 H 2.101959 1.076187 2.432020 3.057310 0.000000 6 C 2.433810 1.386239 3.400816 2.719958 2.113336 7 H 2.731471 2.136511 3.795839 2.597085 3.056678 8 H 3.392374 2.139396 4.267584 3.782741 2.429898 9 C 2.249689 2.902114 2.718525 2.047897 3.633883 10 C 2.899727 3.095750 3.696763 2.538442 3.958244 11 H 2.725655 3.703897 2.953422 2.283165 4.443463 12 H 2.038444 2.533938 2.265468 2.346821 2.988794 13 H 3.636360 3.962850 4.440624 2.998296 4.909527 14 C 3.282004 2.855150 4.184368 3.226201 3.573950 15 H 3.237381 2.526039 4.024030 3.512047 2.960190 16 H 4.182692 3.650643 5.151049 4.015661 4.371257 6 7 8 9 10 6 C 0.000000 7 H 1.046069 0.000000 8 H 1.072472 1.803175 0.000000 9 C 3.288526 3.249108 4.189026 0.000000 10 C 2.860159 2.539877 3.655038 1.369622 0.000000 11 H 4.193079 4.036496 5.159098 1.072827 2.132788 12 H 3.229209 3.519588 4.020275 1.061229 2.129813 13 H 3.582475 2.977789 4.378356 2.101328 1.076205 14 C 2.163310 2.031207 2.625386 2.435295 1.386280 15 H 2.021482 2.386634 2.238281 2.734006 2.136573 16 H 2.624605 2.246292 2.832019 3.393298 2.139270 11 12 13 14 15 11 H 0.000000 12 H 1.817009 0.000000 13 H 2.430068 3.058064 0.000000 14 C 3.401518 2.724118 2.113001 0.000000 15 H 3.798118 2.603050 3.056271 1.045510 0.000000 16 H 4.267220 3.786741 2.429011 1.072486 1.802818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.083977 1.224736 0.260527 2 6 0 -1.536431 0.010866 -0.183704 3 1 0 -1.447275 2.142119 -0.160575 4 1 0 -0.430909 1.306419 1.092440 5 1 0 -2.241193 0.000888 -0.996962 6 6 0 -1.058411 -1.208924 0.269360 7 1 0 -0.448167 -1.290509 1.115057 8 1 0 -1.425945 -2.125396 -0.149204 9 6 0 1.104886 1.210890 -0.258889 10 6 0 1.537672 -0.011817 0.181050 11 1 0 1.488443 2.120314 0.161577 12 1 0 0.445364 1.307643 -1.084648 13 1 0 2.248809 -0.034510 0.988507 14 6 0 1.036714 -1.223428 -0.269296 15 1 0 0.417845 -1.295149 -1.108909 16 1 0 1.390317 -2.145757 0.148436 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106372 3.5545503 2.2223111 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1357455437 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.555929332 A.U. after 12 cycles Convg = 0.6519D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007621384 0.001246821 -0.009471507 2 6 -0.007260873 -0.008372769 -0.002242133 3 1 -0.000017013 0.000116426 0.000072411 4 1 -0.022792491 -0.011275856 -0.009575546 5 1 0.002151417 0.000902343 0.000787694 6 6 0.007776053 -0.000203768 -0.001570988 7 1 -0.024972899 -0.012007709 -0.024002911 8 1 -0.000715042 0.000021001 -0.000708850 9 6 0.004466039 0.009589059 0.005925156 10 6 0.009447011 -0.001431803 0.005650480 11 1 -0.000285207 -0.000085686 -0.000220639 12 1 0.024371525 0.007451052 0.010811107 13 1 -0.002249401 -0.000727560 -0.000900875 14 6 -0.007256671 -0.002418243 0.001719238 15 1 0.024295596 0.016432051 0.023219021 16 1 0.000663342 0.000764639 0.000508343 ------------------------------------------------------------------- Cartesian Forces: Max 0.024972899 RMS 0.010139516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019341215 RMS 0.004748682 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05618 0.00590 0.00804 0.01236 0.01312 Eigenvalues --- 0.01388 0.02021 0.02577 0.02816 0.03112 Eigenvalues --- 0.03297 0.03705 0.04413 0.04864 0.05146 Eigenvalues --- 0.05535 0.07020 0.07652 0.08047 0.08922 Eigenvalues --- 0.08972 0.09459 0.11952 0.14358 0.14784 Eigenvalues --- 0.14955 0.18625 0.19405 0.24078 0.27156 Eigenvalues --- 0.34990 0.35152 0.35467 0.38258 0.39090 Eigenvalues --- 0.40111 0.40174 0.40276 0.40368 0.41799 Eigenvalues --- 0.50866 0.54853 Eigenvectors required to have negative eigenvalues: R7 A15 R4 A34 A17 1 -0.23342 -0.23230 -0.23203 0.22859 0.22802 A29 D22 D47 A6 A20 1 -0.22778 0.17159 0.16944 0.16657 0.16574 RFO step: Lambda0=5.171720529D-03 Lambda=-3.78631794D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.02850270 RMS(Int)= 0.00076372 Iteration 2 RMS(Cart)= 0.00077895 RMS(Int)= 0.00026064 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00026064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58798 -0.00417 0.00000 0.01779 0.01783 2.60581 R2 2.02730 -0.00003 0.00000 -0.00072 -0.00072 2.02658 R3 2.00458 -0.00222 0.00000 -0.00612 -0.00611 1.99847 R4 3.85210 0.01934 0.00000 0.07618 0.07623 3.92833 R5 2.03370 -0.00002 0.00000 0.00022 0.00022 2.03392 R6 2.61961 0.00197 0.00000 -0.02002 -0.02006 2.59955 R7 3.86996 0.01900 0.00000 0.07357 0.07361 3.94358 R8 1.97678 0.00617 0.00000 0.01063 0.01059 1.98737 R9 2.02668 0.00018 0.00000 0.00107 0.00107 2.02775 R10 3.82005 0.01781 0.00000 0.13734 0.13727 3.95732 R11 3.83843 0.01741 0.00000 0.13365 0.13361 3.97203 R12 2.58821 -0.00404 0.00000 0.01775 0.01779 2.60600 R13 2.02735 0.00000 0.00000 -0.00080 -0.00080 2.02655 R14 2.00543 -0.00247 0.00000 -0.00637 -0.00631 1.99913 R15 2.03373 -0.00002 0.00000 0.00018 0.00018 2.03391 R16 2.61969 0.00187 0.00000 -0.01988 -0.01992 2.59976 R17 1.97573 0.00641 0.00000 0.01085 0.01083 1.98656 R18 2.02670 0.00017 0.00000 0.00108 0.00108 2.02778 A1 2.11618 -0.00018 0.00000 -0.00702 -0.00768 2.10850 A2 2.12473 0.00027 0.00000 0.00387 0.00270 2.12744 A3 1.64071 -0.00162 0.00000 -0.00824 -0.00854 1.63217 A4 2.03809 -0.00028 0.00000 -0.00343 -0.00418 2.03391 A5 1.53105 -0.00091 0.00000 -0.01725 -0.01717 1.51387 A6 1.62333 0.00458 0.00000 0.09287 0.09269 1.71602 A7 2.05975 0.00006 0.00000 -0.00469 -0.00459 2.05515 A8 2.16517 0.00018 0.00000 -0.00060 -0.00088 2.16430 A9 2.05403 -0.00033 0.00000 0.00408 0.00417 2.05820 A10 1.51137 -0.00465 0.00000 -0.09218 -0.09207 1.41930 A11 2.13414 -0.00084 0.00000 -0.00301 -0.00314 2.13100 A12 2.10158 0.00032 0.00000 0.00454 0.00461 2.10619 A13 1.63737 -0.00182 0.00000 -0.01682 -0.01693 1.62044 A14 2.03621 -0.00026 0.00000 -0.00182 -0.00175 2.03446 A15 1.69296 0.00938 0.00000 0.02763 0.02771 1.72067 A16 1.51849 -0.00267 0.00000 -0.00831 -0.00821 1.51028 A17 1.44334 -0.00928 0.00000 -0.02815 -0.02826 1.41508 A18 1.63751 -0.00150 0.00000 -0.00608 -0.00641 1.63109 A19 1.54075 -0.00124 0.00000 -0.02215 -0.02208 1.51867 A20 1.61394 0.00479 0.00000 0.09374 0.09361 1.70755 A21 2.11519 -0.00016 0.00000 -0.00643 -0.00706 2.10812 A22 2.12670 0.00026 0.00000 0.00385 0.00255 2.12925 A23 2.03741 -0.00029 0.00000 -0.00359 -0.00411 2.03330 A24 2.05853 0.00006 0.00000 -0.00423 -0.00414 2.05439 A25 2.16725 0.00021 0.00000 -0.00188 -0.00216 2.16509 A26 2.05341 -0.00036 0.00000 0.00487 0.00496 2.05837 A27 1.51984 -0.00476 0.00000 -0.09369 -0.09353 1.42631 A28 1.64249 -0.00209 0.00000 -0.01823 -0.01831 1.62417 A29 1.68337 0.00951 0.00000 0.02946 0.02954 1.71291 A30 1.51794 -0.00253 0.00000 -0.00834 -0.00824 1.50969 A31 2.13500 -0.00086 0.00000 -0.00399 -0.00411 2.13089 A32 2.10129 0.00035 0.00000 0.00485 0.00492 2.10621 A33 2.03640 -0.00024 0.00000 -0.00118 -0.00113 2.03527 A34 1.45233 -0.00959 0.00000 -0.03012 -0.03018 1.42215 D1 0.04110 0.00040 0.00000 0.02895 0.02895 0.07005 D2 3.08136 -0.00076 0.00000 0.01480 0.01482 3.09618 D3 3.08140 -0.00198 0.00000 -0.05062 -0.05059 3.03081 D4 -0.16153 -0.00315 0.00000 -0.06478 -0.06471 -0.22625 D5 -1.52559 0.00246 0.00000 0.05464 0.05457 -1.47102 D6 1.51466 0.00130 0.00000 0.04049 0.04044 1.55511 D7 1.59862 0.00119 0.00000 0.05202 0.05234 1.65096 D8 -1.63996 -0.00109 0.00000 -0.02440 -0.02420 -1.66416 D9 -0.08721 0.00018 0.00000 0.00289 0.00261 -0.08460 D10 -1.96264 0.00006 0.00000 -0.01575 -0.01600 -1.97864 D11 2.20565 0.00028 0.00000 -0.00775 -0.00763 2.19803 D12 0.16881 0.00068 0.00000 -0.00197 -0.00151 0.16730 D13 0.21132 0.00516 0.00000 0.01620 0.01620 0.22752 D14 -3.09631 -0.00056 0.00000 0.01396 0.01403 -3.08229 D15 -1.54714 -0.00472 0.00000 -0.00529 -0.00530 -1.55244 D16 -3.03131 0.00402 0.00000 0.00162 0.00158 -3.02973 D17 -0.05575 -0.00170 0.00000 -0.00062 -0.00059 -0.05635 D18 1.49342 -0.00586 0.00000 -0.01987 -0.01991 1.47351 D19 -1.96405 0.00007 0.00000 -0.01510 -0.01551 -1.97955 D20 2.20468 0.00031 0.00000 -0.00730 -0.00740 2.19728 D21 0.16802 0.00070 0.00000 -0.00185 -0.00140 0.16662 D22 -1.65216 -0.00385 0.00000 0.00573 0.00582 -1.64634 D23 1.64962 0.00162 0.00000 0.00731 0.00732 1.65695 D24 0.07611 -0.00006 0.00000 0.00301 0.00292 0.07903 D25 2.00196 0.00022 0.00000 -0.01211 -0.01246 1.98950 D26 -0.14810 -0.00008 0.00000 -0.01026 -0.01024 -0.15834 D27 -2.18158 0.00046 0.00000 -0.00758 -0.00759 -2.18917 D28 2.00297 0.00017 0.00000 -0.01305 -0.01343 1.98955 D29 -0.14738 -0.00009 0.00000 -0.01037 -0.01036 -0.15774 D30 -2.18099 0.00043 0.00000 -0.00827 -0.00828 -2.18927 D31 -1.53699 0.00276 0.00000 0.05791 0.05788 -1.47911 D32 1.50617 0.00163 0.00000 0.04293 0.04293 1.54910 D33 0.03906 0.00039 0.00000 0.02784 0.02783 0.06689 D34 3.08221 -0.00075 0.00000 0.01286 0.01289 3.09510 D35 3.08287 -0.00200 0.00000 -0.04972 -0.04969 3.03318 D36 -0.15716 -0.00313 0.00000 -0.06469 -0.06463 -0.22179 D37 -0.08709 0.00018 0.00000 0.00301 0.00271 -0.08439 D38 1.58927 0.00145 0.00000 0.05523 0.05551 1.64478 D39 -1.64597 -0.00083 0.00000 -0.01922 -0.01905 -1.66502 D40 -1.54312 -0.00469 0.00000 -0.00626 -0.00625 -1.54937 D41 0.20737 0.00516 0.00000 0.01632 0.01635 0.22372 D42 -3.09463 -0.00055 0.00000 0.01380 0.01388 -3.08075 D43 1.50030 -0.00579 0.00000 -0.02167 -0.02170 1.47860 D44 -3.03240 0.00406 0.00000 0.00091 0.00091 -3.03149 D45 -0.05121 -0.00165 0.00000 -0.00161 -0.00157 -0.05278 D46 0.07598 -0.00007 0.00000 0.00299 0.00291 0.07889 D47 -1.65232 -0.00363 0.00000 0.00637 0.00646 -1.64586 D48 1.64407 0.00183 0.00000 0.00827 0.00830 1.65237 Item Value Threshold Converged? Maximum Force 0.019341 0.000450 NO RMS Force 0.004749 0.000300 NO Maximum Displacement 0.079689 0.001800 NO RMS Displacement 0.028790 0.001200 NO Predicted change in Energy=-1.206487D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997673 -2.068279 -0.170307 2 6 0 -3.589053 -0.833175 -0.008267 3 1 0 -3.025147 -2.797727 0.615336 4 1 0 -2.644220 -2.399518 -1.110388 5 1 0 -4.018185 -0.605106 0.952074 6 6 0 -3.549308 0.168391 -0.950405 7 1 0 -3.236663 -0.006587 -1.939168 8 1 0 -3.981928 1.129007 -0.746771 9 6 0 -0.861158 -1.614745 -0.362212 10 6 0 -0.817458 -0.601839 -1.297014 11 1 0 -0.419881 -2.570388 -0.567325 12 1 0 -1.183131 -1.446999 0.631433 13 1 0 -0.383461 -0.824640 -2.256403 14 6 0 -1.405835 0.629942 -1.126192 15 1 0 -1.762406 0.953798 -0.191804 16 1 0 -1.385784 1.359995 -1.912366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378938 0.000000 3 H 1.072420 2.136899 0.000000 4 H 1.057545 2.135605 1.811574 0.000000 5 H 2.107619 1.076302 2.430453 3.059648 0.000000 6 C 2.432189 1.375622 3.394723 2.727441 2.106554 7 H 2.727005 2.129742 3.789550 2.600766 3.054224 8 H 3.394658 2.133048 4.264974 3.791064 2.427867 9 C 2.192537 2.859640 2.652903 2.086851 3.565605 10 C 2.858890 3.065309 3.654162 2.569735 3.911913 11 H 2.656077 3.657062 2.870153 2.296040 4.372493 12 H 2.078783 2.564070 2.284239 2.464958 2.974748 13 H 3.568268 3.915355 4.372466 2.984061 4.853219 14 C 3.275371 2.856029 4.171810 3.272838 3.559340 15 H 3.264857 2.561951 4.039793 3.586937 2.971057 16 H 4.169654 3.645542 5.134534 4.044844 4.358460 6 7 8 9 10 6 C 0.000000 7 H 1.051673 0.000000 8 H 1.073038 1.807430 0.000000 9 C 3.278978 3.273528 4.173160 0.000000 10 C 2.859439 2.572788 3.648624 1.379038 0.000000 11 H 4.176239 4.048369 5.138667 1.072404 2.136750 12 H 3.272688 3.591625 4.045802 1.057892 2.137036 13 H 3.565715 2.985064 4.364021 2.107230 1.076299 14 C 2.199637 2.101910 2.651278 2.432891 1.375736 15 H 2.094125 2.479728 2.294551 2.727398 2.129418 16 H 2.650684 2.300873 2.855158 3.395186 2.133177 11 12 13 14 15 11 H 0.000000 12 H 1.811511 0.000000 13 H 2.429393 3.060457 0.000000 14 C 3.395077 2.729931 2.106759 0.000000 15 H 3.789891 2.603287 3.053996 1.051240 0.000000 16 H 4.264976 3.793573 2.428094 1.073056 1.807533 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.058455 1.221430 0.261383 2 6 0 -1.519739 0.004390 -0.194138 3 1 0 -1.413450 2.138465 -0.166530 4 1 0 -0.474265 1.304600 1.138996 5 1 0 -2.193868 0.006099 -1.033169 6 6 0 -1.072539 -1.210701 0.270514 7 1 0 -0.493269 -1.296091 1.144111 8 1 0 -1.429451 -2.126474 -0.160048 9 6 0 1.071050 1.213088 -0.260495 10 6 0 1.521068 -0.009244 0.192423 11 1 0 1.437180 2.125713 0.167424 12 1 0 0.480611 1.304645 -1.133498 13 1 0 2.200121 -0.014431 1.027456 14 6 0 1.059513 -1.219755 -0.270480 15 1 0 0.473259 -1.298625 -1.139498 16 1 0 1.407739 -2.139154 0.159514 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6865472 3.5959978 2.2458668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3422893856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.568390401 A.U. after 12 cycles Convg = 0.5770D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004063780 0.001468713 -0.009685565 2 6 -0.008184300 -0.004789935 -0.002545476 3 1 -0.000198624 -0.000372178 -0.000010182 4 1 -0.022766099 -0.011580564 -0.012084055 5 1 0.002411933 0.001016611 0.000826229 6 6 0.004577700 -0.001836700 -0.002191175 7 1 -0.021052011 -0.009122090 -0.017373954 8 1 -0.000736312 -0.000298678 -0.000580376 9 6 -0.006151818 0.004912429 0.007507527 10 6 0.008759938 0.001608371 0.003763350 11 1 0.000240340 -0.000240582 0.000147948 12 1 0.024062813 0.008649706 0.013056565 13 1 -0.002518635 -0.000749025 -0.000949399 14 6 -0.003822619 -0.002048680 0.002909942 15 1 0.020502983 0.012904827 0.016593868 16 1 0.000810929 0.000477775 0.000614754 ------------------------------------------------------------------- Cartesian Forces: Max 0.024062813 RMS 0.008907235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015724545 RMS 0.004145681 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06775 0.00613 0.00804 0.01234 0.01310 Eigenvalues --- 0.01384 0.02015 0.02555 0.02807 0.03067 Eigenvalues --- 0.03270 0.03696 0.04370 0.04827 0.05124 Eigenvalues --- 0.05492 0.06966 0.07613 0.07967 0.08853 Eigenvalues --- 0.08892 0.09412 0.11833 0.14354 0.14755 Eigenvalues --- 0.14928 0.18551 0.19337 0.23735 0.26874 Eigenvalues --- 0.34962 0.35098 0.35412 0.38253 0.39089 Eigenvalues --- 0.40110 0.40174 0.40275 0.40357 0.41792 Eigenvalues --- 0.50850 0.54851 Eigenvectors required to have negative eigenvalues: A15 A6 A20 A27 A34 1 -0.20437 0.20397 0.20332 -0.20272 0.20075 A10 A17 A29 R7 R4 1 -0.20072 0.20050 -0.20037 -0.18505 -0.18290 RFO step: Lambda0=2.669120542D-05 Lambda=-3.67049470D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02837620 RMS(Int)= 0.00067493 Iteration 2 RMS(Cart)= 0.00075728 RMS(Int)= 0.00015273 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00015273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60581 -0.00109 0.00000 0.00069 0.00071 2.60652 R2 2.02658 0.00025 0.00000 0.00050 0.00050 2.02708 R3 1.99847 -0.00156 0.00000 -0.00797 -0.00795 1.99052 R4 3.92833 0.01572 0.00000 0.11344 0.11337 4.04170 R5 2.03392 -0.00001 0.00000 0.00011 0.00011 2.03402 R6 2.59955 0.00005 0.00000 0.00141 0.00139 2.60094 R7 3.94358 0.01544 0.00000 0.11163 0.11159 4.05517 R8 1.98737 0.00335 0.00000 0.01017 0.01014 1.99751 R9 2.02775 -0.00008 0.00000 -0.00010 -0.00010 2.02765 R10 3.95732 0.01521 0.00000 0.10505 0.10511 4.06243 R11 3.97203 0.01488 0.00000 0.10304 0.10307 4.07511 R12 2.60600 -0.00107 0.00000 0.00063 0.00065 2.60665 R13 2.02655 0.00028 0.00000 0.00051 0.00051 2.02706 R14 1.99913 -0.00183 0.00000 -0.00859 -0.00854 1.99059 R15 2.03391 -0.00001 0.00000 0.00010 0.00010 2.03401 R16 2.59976 -0.00008 0.00000 0.00094 0.00092 2.60069 R17 1.98656 0.00352 0.00000 0.01139 0.01137 1.99793 R18 2.02778 -0.00011 0.00000 -0.00017 -0.00017 2.02761 A1 2.10850 -0.00031 0.00000 -0.00437 -0.00471 2.10380 A2 2.12744 0.00016 0.00000 -0.00045 -0.00097 2.12647 A3 1.63217 -0.00198 0.00000 -0.01627 -0.01652 1.61565 A4 2.03391 -0.00047 0.00000 -0.00322 -0.00358 2.03033 A5 1.51387 -0.00180 0.00000 -0.01362 -0.01354 1.50033 A6 1.71602 0.00735 0.00000 0.07602 0.07602 1.79204 A7 2.05515 0.00007 0.00000 0.00127 0.00137 2.05652 A8 2.16430 0.00010 0.00000 -0.00238 -0.00266 2.16164 A9 2.05820 -0.00027 0.00000 -0.00029 -0.00021 2.05799 A10 1.41930 -0.00739 0.00000 -0.07584 -0.07586 1.34344 A11 2.13100 -0.00095 0.00000 -0.00426 -0.00475 2.12626 A12 2.10619 0.00048 0.00000 0.00081 0.00062 2.10681 A13 1.62044 -0.00180 0.00000 -0.01433 -0.01429 1.60615 A14 2.03446 -0.00012 0.00000 -0.00295 -0.00317 2.03129 A15 1.72067 0.00735 0.00000 0.06551 0.06556 1.78623 A16 1.51028 -0.00184 0.00000 -0.01121 -0.01118 1.49910 A17 1.41508 -0.00729 0.00000 -0.06519 -0.06526 1.34982 A18 1.63109 -0.00196 0.00000 -0.01533 -0.01558 1.61552 A19 1.51867 -0.00198 0.00000 -0.01477 -0.01470 1.50398 A20 1.70755 0.00755 0.00000 0.07677 0.07681 1.78436 A21 2.10812 -0.00029 0.00000 -0.00420 -0.00455 2.10358 A22 2.12925 0.00013 0.00000 -0.00066 -0.00123 2.12802 A23 2.03330 -0.00045 0.00000 -0.00302 -0.00336 2.02994 A24 2.05439 0.00006 0.00000 0.00132 0.00142 2.05581 A25 2.16509 0.00020 0.00000 -0.00208 -0.00236 2.16273 A26 2.05837 -0.00036 0.00000 -0.00060 -0.00052 2.05785 A27 1.42631 -0.00748 0.00000 -0.07671 -0.07670 1.34961 A28 1.62417 -0.00199 0.00000 -0.01566 -0.01563 1.60854 A29 1.71291 0.00746 0.00000 0.06597 0.06601 1.77892 A30 1.50969 -0.00173 0.00000 -0.01035 -0.01032 1.49937 A31 2.13089 -0.00092 0.00000 -0.00391 -0.00437 2.12652 A32 2.10621 0.00049 0.00000 0.00084 0.00066 2.10686 A33 2.03527 -0.00014 0.00000 -0.00313 -0.00338 2.03189 A34 1.42215 -0.00751 0.00000 -0.06659 -0.06658 1.35557 D1 0.07005 0.00090 0.00000 0.01692 0.01689 0.08694 D2 3.09618 -0.00017 0.00000 0.00230 0.00227 3.09845 D3 3.03081 -0.00332 0.00000 -0.03745 -0.03741 2.99340 D4 -0.22625 -0.00439 0.00000 -0.05206 -0.05203 -0.27828 D5 -1.47102 0.00420 0.00000 0.04266 0.04254 -1.42848 D6 1.55511 0.00313 0.00000 0.02804 0.02792 1.58303 D7 1.65096 0.00270 0.00000 0.03173 0.03178 1.68274 D8 -1.66416 -0.00134 0.00000 -0.02057 -0.02049 -1.68465 D9 -0.08460 0.00024 0.00000 0.00164 0.00155 -0.08306 D10 -1.97864 -0.00063 0.00000 -0.00666 -0.00654 -1.98518 D11 2.19803 -0.00032 0.00000 -0.00225 -0.00221 2.19582 D12 0.16730 0.00034 0.00000 0.00217 0.00228 0.16958 D13 0.22752 0.00390 0.00000 0.04137 0.04130 0.26882 D14 -3.08229 -0.00035 0.00000 -0.00528 -0.00532 -3.08761 D15 -1.55244 -0.00354 0.00000 -0.02677 -0.02678 -1.57922 D16 -3.02973 0.00285 0.00000 0.02683 0.02676 -3.00296 D17 -0.05635 -0.00140 0.00000 -0.01982 -0.01986 -0.07621 D18 1.47351 -0.00459 0.00000 -0.04131 -0.04132 1.43218 D19 -1.97955 -0.00061 0.00000 -0.00635 -0.00629 -1.98584 D20 2.19728 -0.00029 0.00000 -0.00194 -0.00195 2.19533 D21 0.16662 0.00035 0.00000 0.00223 0.00234 0.16896 D22 -1.64634 -0.00248 0.00000 -0.02421 -0.02422 -1.67056 D23 1.65695 0.00155 0.00000 0.02029 0.02014 1.67709 D24 0.07903 -0.00005 0.00000 0.00056 0.00057 0.07960 D25 1.98950 -0.00041 0.00000 -0.00140 -0.00156 1.98794 D26 -0.15834 -0.00021 0.00000 -0.00432 -0.00435 -0.16269 D27 -2.18917 0.00011 0.00000 -0.00025 -0.00031 -2.18948 D28 1.98955 -0.00041 0.00000 -0.00125 -0.00144 1.98811 D29 -0.15774 -0.00022 0.00000 -0.00437 -0.00439 -0.16213 D30 -2.18927 0.00012 0.00000 -0.00005 -0.00014 -2.18941 D31 -1.47911 0.00440 0.00000 0.04374 0.04363 -1.43548 D32 1.54910 0.00335 0.00000 0.02927 0.02915 1.57825 D33 0.06689 0.00091 0.00000 0.01722 0.01719 0.08409 D34 3.09510 -0.00013 0.00000 0.00275 0.00271 3.09782 D35 3.03318 -0.00336 0.00000 -0.03785 -0.03783 2.99536 D36 -0.22179 -0.00441 0.00000 -0.05232 -0.05231 -0.27410 D37 -0.08439 0.00023 0.00000 0.00169 0.00159 -0.08279 D38 1.64478 0.00285 0.00000 0.03335 0.03339 1.67817 D39 -1.66502 -0.00124 0.00000 -0.01962 -0.01957 -1.68459 D40 -1.54937 -0.00353 0.00000 -0.02636 -0.02638 -1.57575 D41 0.22372 0.00391 0.00000 0.04152 0.04145 0.26517 D42 -3.08075 -0.00036 0.00000 -0.00508 -0.00513 -3.08588 D43 1.47860 -0.00456 0.00000 -0.04074 -0.04076 1.43784 D44 -3.03149 0.00288 0.00000 0.02714 0.02707 -3.00442 D45 -0.05278 -0.00138 0.00000 -0.01947 -0.01951 -0.07229 D46 0.07889 -0.00006 0.00000 0.00046 0.00047 0.07935 D47 -1.64586 -0.00234 0.00000 -0.02305 -0.02307 -1.66892 D48 1.65237 0.00171 0.00000 0.02141 0.02125 1.67363 Item Value Threshold Converged? Maximum Force 0.015725 0.000450 NO RMS Force 0.004146 0.000300 NO Maximum Displacement 0.086955 0.001800 NO RMS Displacement 0.028713 0.001200 NO Predicted change in Energy=-1.352861D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.985730 -2.072767 -0.194067 2 6 0 -3.571802 -0.835947 -0.022893 3 1 0 -3.008095 -2.800264 0.593902 4 1 0 -2.690235 -2.421052 -1.143226 5 1 0 -3.974686 -0.600709 0.947104 6 6 0 -3.541154 0.164388 -0.967747 7 1 0 -3.275514 -0.026257 -1.972944 8 1 0 -3.971710 1.125510 -0.762403 9 6 0 -0.874139 -1.608489 -0.339213 10 6 0 -0.834441 -0.601949 -1.281543 11 1 0 -0.438351 -2.566464 -0.546570 12 1 0 -1.137479 -1.422628 0.663635 13 1 0 -0.426127 -0.836498 -2.249429 14 6 0 -1.413412 0.634608 -1.109155 15 1 0 -1.723263 0.977747 -0.158345 16 1 0 -1.395153 1.362901 -1.896882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379313 0.000000 3 H 1.072682 2.134652 0.000000 4 H 1.053339 2.131869 1.806225 0.000000 5 H 2.108853 1.076358 2.428393 3.054987 0.000000 6 C 2.431448 1.376358 3.392942 2.727519 2.107126 7 H 2.727009 2.132155 3.788842 2.601159 3.057044 8 H 3.394722 2.134038 4.263779 3.790160 2.429456 9 C 2.166895 2.823874 2.616256 2.145903 3.504800 10 C 2.823819 3.021936 3.615889 2.602353 3.850715 11 H 2.618613 3.617657 2.821157 2.334122 4.312879 12 H 2.138777 2.596429 2.324209 2.583147 2.967432 13 H 3.507769 3.853925 4.313637 2.976690 4.781809 14 C 3.261816 2.828629 4.152319 3.311872 3.509179 15 H 3.301626 2.593247 4.060792 3.668360 2.963519 16 H 4.151304 3.617260 5.112487 4.069832 4.312542 6 7 8 9 10 6 C 0.000000 7 H 1.057038 0.000000 8 H 1.072987 1.810156 0.000000 9 C 3.263605 3.307437 4.153166 0.000000 10 C 2.830554 2.601594 3.618850 1.379379 0.000000 11 H 4.154797 4.066533 5.114869 1.072671 2.134571 12 H 3.310239 3.670503 4.069331 1.053374 2.132854 13 H 3.513955 2.975222 4.316466 2.108462 1.076353 14 C 2.183664 2.156454 2.627948 2.432100 1.376225 15 H 2.149748 2.590420 2.332859 2.728066 2.132374 16 H 2.627746 2.339082 2.825251 3.395136 2.133933 11 12 13 14 15 11 H 0.000000 12 H 1.806028 0.000000 13 H 2.427481 3.055407 0.000000 14 C 3.393244 2.729678 2.106919 0.000000 15 H 3.789875 2.603958 3.057234 1.057257 0.000000 16 H 4.263651 3.792336 2.429126 1.072967 1.810666 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.046989 1.218624 0.264791 2 6 0 -1.496208 0.003108 -0.207679 3 1 0 -1.392636 2.134961 -0.172818 4 1 0 -0.531094 1.303043 1.179257 5 1 0 -2.134248 0.005641 -1.074538 6 6 0 -1.061936 -1.212774 0.269186 7 1 0 -0.537854 -1.298104 1.183180 8 1 0 -1.408802 -2.128786 -0.168886 9 6 0 1.054368 1.213746 -0.264084 10 6 0 1.497251 -0.005040 0.206131 11 1 0 1.407182 2.127379 0.173432 12 1 0 0.532553 1.303248 -1.174741 13 1 0 2.139898 -0.006329 1.069577 14 6 0 1.054366 -1.218349 -0.268980 15 1 0 0.523737 -1.300690 -1.179719 16 1 0 1.396154 -2.136255 0.169070 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6573248 3.6654940 2.2807948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8204656173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.581777108 A.U. after 12 cycles Convg = 0.5505D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008578105 0.002756466 -0.005305997 2 6 -0.009751778 -0.002321971 -0.002852814 3 1 -0.000630905 -0.000617913 -0.000208450 4 1 -0.019366972 -0.011417358 -0.014440767 5 1 0.002747578 0.001025384 0.000875392 6 6 0.007967970 -0.002951570 -0.004745564 7 1 -0.019701973 -0.007496016 -0.012230808 8 1 -0.000910425 -0.000284050 -0.000479027 9 6 -0.010004953 0.001359178 0.003748007 10 6 0.009324860 0.003963528 0.002267425 11 1 0.000740070 -0.000084442 0.000403395 12 1 0.020478645 0.008708427 0.015521258 13 1 -0.002813558 -0.000936600 -0.000948565 14 6 -0.007122002 -0.002461951 0.006695003 15 1 0.019505535 0.010243436 0.011229485 16 1 0.000959804 0.000515452 0.000472025 ------------------------------------------------------------------- Cartesian Forces: Max 0.020478645 RMS 0.008312612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012480509 RMS 0.003728633 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06821 0.00604 0.00801 0.01247 0.01308 Eigenvalues --- 0.01379 0.02025 0.02525 0.02795 0.03114 Eigenvalues --- 0.03240 0.03673 0.04374 0.04789 0.05074 Eigenvalues --- 0.05425 0.06889 0.07606 0.07846 0.08747 Eigenvalues --- 0.08819 0.09330 0.11665 0.14425 0.14724 Eigenvalues --- 0.14895 0.18483 0.19240 0.23245 0.26499 Eigenvalues --- 0.35004 0.35082 0.35611 0.38244 0.39087 Eigenvalues --- 0.40109 0.40173 0.40274 0.40354 0.41775 Eigenvalues --- 0.50826 0.54850 Eigenvectors required to have negative eigenvalues: A6 A20 A27 A10 A15 1 0.21875 0.21825 -0.21772 -0.21570 -0.18759 A17 A34 A29 R10 D38 1 0.18385 0.18366 -0.18334 0.16923 0.16872 RFO step: Lambda0=2.192375818D-04 Lambda=-3.26724288D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.398 Iteration 1 RMS(Cart)= 0.03039117 RMS(Int)= 0.00078827 Iteration 2 RMS(Cart)= 0.00083688 RMS(Int)= 0.00021249 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60652 0.00013 0.00000 -0.00282 -0.00282 2.60371 R2 2.02708 0.00028 0.00000 0.00086 0.00086 2.02794 R3 1.99052 0.00238 0.00000 0.00635 0.00635 1.99687 R4 4.04170 0.01241 0.00000 0.10811 0.10812 4.14982 R5 2.03402 -0.00002 0.00000 -0.00005 -0.00005 2.03397 R6 2.60094 -0.00107 0.00000 0.00610 0.00610 2.60704 R7 4.05517 0.01216 0.00000 0.10615 0.10614 4.16131 R8 1.99751 0.00003 0.00000 0.00169 0.00168 1.99919 R9 2.02765 0.00002 0.00000 -0.00004 -0.00004 2.02761 R10 4.06243 0.01248 0.00000 0.09410 0.09406 4.15650 R11 4.07511 0.01225 0.00000 0.09186 0.09188 4.16698 R12 2.60665 0.00014 0.00000 -0.00291 -0.00290 2.60375 R13 2.02706 0.00030 0.00000 0.00086 0.00086 2.02792 R14 1.99059 0.00228 0.00000 0.00642 0.00644 1.99703 R15 2.03401 -0.00001 0.00000 -0.00006 -0.00006 2.03396 R16 2.60069 -0.00095 0.00000 0.00611 0.00611 2.60680 R17 1.99793 -0.00023 0.00000 0.00095 0.00097 1.99890 R18 2.02761 0.00002 0.00000 -0.00003 -0.00003 2.02758 A1 2.10380 0.00003 0.00000 -0.00070 -0.00091 2.10289 A2 2.12647 -0.00060 0.00000 -0.00365 -0.00406 2.12241 A3 1.61565 -0.00201 0.00000 -0.01763 -0.01773 1.59793 A4 2.03033 -0.00032 0.00000 -0.00454 -0.00479 2.02554 A5 1.50033 -0.00195 0.00000 -0.01118 -0.01109 1.48924 A6 1.79204 0.00795 0.00000 0.06836 0.06841 1.86045 A7 2.05652 0.00004 0.00000 0.00268 0.00277 2.05930 A8 2.16164 -0.00016 0.00000 -0.00528 -0.00565 2.15599 A9 2.05799 -0.00001 0.00000 0.00039 0.00049 2.05847 A10 1.34344 -0.00794 0.00000 -0.06823 -0.06828 1.27516 A11 2.12626 -0.00030 0.00000 -0.00454 -0.00547 2.12078 A12 2.10681 -0.00008 0.00000 -0.00319 -0.00365 2.10316 A13 1.60615 -0.00179 0.00000 -0.01343 -0.01359 1.59256 A14 2.03129 -0.00038 0.00000 -0.00456 -0.00517 2.02612 A15 1.78623 0.00692 0.00000 0.08410 0.08415 1.87038 A16 1.49910 -0.00146 0.00000 -0.01130 -0.01123 1.48787 A17 1.34982 -0.00696 0.00000 -0.08383 -0.08391 1.26591 A18 1.61552 -0.00199 0.00000 -0.01719 -0.01729 1.59823 A19 1.50398 -0.00206 0.00000 -0.01137 -0.01129 1.49268 A20 1.78436 0.00809 0.00000 0.06915 0.06922 1.85357 A21 2.10358 0.00004 0.00000 -0.00069 -0.00091 2.10267 A22 2.12802 -0.00063 0.00000 -0.00394 -0.00438 2.12364 A23 2.02994 -0.00030 0.00000 -0.00431 -0.00457 2.02537 A24 2.05581 0.00006 0.00000 0.00286 0.00295 2.05875 A25 2.16273 -0.00016 0.00000 -0.00523 -0.00559 2.15715 A26 2.05785 -0.00003 0.00000 0.00023 0.00032 2.05817 A27 1.34961 -0.00806 0.00000 -0.06927 -0.06929 1.28032 A28 1.60854 -0.00196 0.00000 -0.01425 -0.01445 1.59410 A29 1.77892 0.00711 0.00000 0.08523 0.08532 1.86424 A30 1.49937 -0.00142 0.00000 -0.01020 -0.01012 1.48925 A31 2.12652 -0.00027 0.00000 -0.00393 -0.00487 2.12165 A32 2.10686 -0.00007 0.00000 -0.00328 -0.00376 2.10310 A33 2.03189 -0.00041 0.00000 -0.00505 -0.00573 2.02616 A34 1.35557 -0.00704 0.00000 -0.08487 -0.08492 1.27065 D1 0.08694 0.00139 0.00000 0.01953 0.01954 0.10648 D2 3.09845 0.00022 0.00000 -0.00072 -0.00074 3.09770 D3 2.99340 -0.00324 0.00000 -0.02661 -0.02655 2.96685 D4 -0.27828 -0.00440 0.00000 -0.04686 -0.04683 -0.32511 D5 -1.42848 0.00483 0.00000 0.04290 0.04284 -1.38564 D6 1.58303 0.00367 0.00000 0.02265 0.02256 1.60558 D7 1.68274 0.00283 0.00000 0.02371 0.02368 1.70643 D8 -1.68465 -0.00157 0.00000 -0.02011 -0.01998 -1.70463 D9 -0.08306 0.00012 0.00000 0.00035 0.00033 -0.08272 D10 -1.98518 -0.00031 0.00000 -0.00158 -0.00136 -1.98654 D11 2.19582 -0.00043 0.00000 -0.00174 -0.00167 2.19415 D12 0.16958 0.00007 0.00000 0.00317 0.00319 0.17277 D13 0.26882 0.00409 0.00000 0.06054 0.06043 0.32924 D14 -3.08761 -0.00019 0.00000 -0.00918 -0.00914 -3.09675 D15 -1.57922 -0.00295 0.00000 -0.03028 -0.03017 -1.60939 D16 -3.00296 0.00293 0.00000 0.04044 0.04031 -2.96265 D17 -0.07621 -0.00135 0.00000 -0.02929 -0.02926 -0.10546 D18 1.43218 -0.00411 0.00000 -0.05038 -0.05029 1.38190 D19 -1.98584 -0.00028 0.00000 -0.00131 -0.00112 -1.98696 D20 2.19533 -0.00040 0.00000 -0.00136 -0.00130 2.19403 D21 0.16896 0.00008 0.00000 0.00323 0.00325 0.17221 D22 -1.67056 -0.00249 0.00000 -0.04055 -0.04047 -1.71103 D23 1.67709 0.00158 0.00000 0.02617 0.02602 1.70311 D24 0.07960 -0.00014 0.00000 -0.00212 -0.00203 0.07757 D25 1.98794 0.00025 0.00000 0.00785 0.00787 1.99581 D26 -0.16269 -0.00021 0.00000 0.00078 0.00068 -0.16202 D27 -2.18948 0.00029 0.00000 0.00551 0.00534 -2.18414 D28 1.98811 0.00025 0.00000 0.00829 0.00829 1.99639 D29 -0.16213 -0.00022 0.00000 0.00070 0.00059 -0.16154 D30 -2.18941 0.00030 0.00000 0.00586 0.00564 -2.18378 D31 -1.43548 0.00495 0.00000 0.04322 0.04319 -1.39229 D32 1.57825 0.00380 0.00000 0.02324 0.02317 1.60142 D33 0.08409 0.00139 0.00000 0.01990 0.01991 0.10400 D34 3.09782 0.00024 0.00000 -0.00008 -0.00010 3.09771 D35 2.99536 -0.00330 0.00000 -0.02748 -0.02741 2.96795 D36 -0.27410 -0.00445 0.00000 -0.04746 -0.04743 -0.32153 D37 -0.08279 0.00012 0.00000 0.00040 0.00037 -0.08242 D38 1.67817 0.00293 0.00000 0.02474 0.02469 1.70286 D39 -1.68459 -0.00152 0.00000 -0.02031 -0.02020 -1.70479 D40 -1.57575 -0.00304 0.00000 -0.03042 -0.03032 -1.60607 D41 0.26517 0.00412 0.00000 0.06135 0.06126 0.32644 D42 -3.08588 -0.00022 0.00000 -0.01010 -0.01006 -3.09595 D43 1.43784 -0.00418 0.00000 -0.05025 -0.05015 1.38769 D44 -3.00442 0.00298 0.00000 0.04152 0.04143 -2.96299 D45 -0.07229 -0.00137 0.00000 -0.02993 -0.02990 -0.10219 D46 0.07935 -0.00014 0.00000 -0.00214 -0.00203 0.07732 D47 -1.66892 -0.00241 0.00000 -0.04045 -0.04040 -1.70933 D48 1.67363 0.00173 0.00000 0.02791 0.02774 1.70136 Item Value Threshold Converged? Maximum Force 0.012481 0.000450 NO RMS Force 0.003729 0.000300 NO Maximum Displacement 0.094965 0.001800 NO RMS Displacement 0.030794 0.001200 NO Predicted change in Energy=-1.241598D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.976167 -2.076670 -0.214971 2 6 0 -3.551316 -0.837123 -0.038555 3 1 0 -2.995396 -2.803148 0.574640 4 1 0 -2.731525 -2.441946 -1.175875 5 1 0 -3.926324 -0.588824 0.939304 6 6 0 -3.519332 0.160319 -0.991099 7 1 0 -3.315702 -0.051892 -2.007321 8 1 0 -3.947886 1.122512 -0.786701 9 6 0 -0.884643 -1.602854 -0.319096 10 6 0 -0.855164 -0.602050 -1.265657 11 1 0 -0.451721 -2.562329 -0.527871 12 1 0 -1.096155 -1.400259 0.696287 13 1 0 -0.476380 -0.843577 -2.243747 14 6 0 -1.434796 0.636632 -1.085109 15 1 0 -1.680623 0.997759 -0.121763 16 1 0 -1.418163 1.365580 -1.872245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.377823 0.000000 3 H 1.073138 2.133145 0.000000 4 H 1.056699 2.130965 1.806765 0.000000 5 H 2.109227 1.076333 2.429576 3.055420 0.000000 6 C 2.429305 1.379585 3.392371 2.725172 2.110288 7 H 2.725350 2.132638 3.786625 2.597099 3.056756 8 H 3.392031 2.134750 4.262779 3.786337 2.430684 9 C 2.147048 2.788582 2.587422 2.202072 3.444365 10 C 2.788745 2.971578 3.579402 2.629450 3.780748 11 H 2.589710 3.580957 2.782770 2.373163 4.256782 12 H 2.195989 2.623915 2.364321 2.695281 2.954208 13 H 3.447519 3.783932 4.257778 2.963244 4.700939 14 C 3.239595 2.783324 4.125813 3.341765 3.436235 15 H 3.337550 2.621681 4.081728 3.747949 2.947250 16 H 4.125896 3.572767 5.084605 4.087432 4.244453 6 7 8 9 10 6 C 0.000000 7 H 1.057925 0.000000 8 H 1.072964 1.807981 0.000000 9 C 3.240671 3.341502 4.126709 0.000000 10 C 2.784668 2.628115 3.573295 1.377844 0.000000 11 H 4.127666 4.085762 5.086080 1.073127 2.133023 12 H 3.339829 3.748863 4.086073 1.056780 2.131768 13 H 3.440420 2.957095 4.247333 2.108901 1.076324 14 C 2.140328 2.205073 2.576965 2.429968 1.379458 15 H 2.199524 2.707505 2.366049 2.726850 2.132901 16 H 2.577593 2.372367 2.763510 3.392420 2.134592 11 12 13 14 15 11 H 0.000000 12 H 1.806728 0.000000 13 H 2.428775 3.055784 0.000000 14 C 3.392684 2.727082 2.109981 0.000000 15 H 3.788054 2.600249 3.056720 1.057771 0.000000 16 H 4.262607 3.788259 2.430091 1.072951 1.807862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.037698 1.216745 0.265396 2 6 0 -1.468740 0.002391 -0.222397 3 1 0 -1.374108 2.133025 -0.180568 4 1 0 -0.584456 1.302288 1.216116 5 1 0 -2.066248 0.000969 -1.117648 6 6 0 -1.038431 -1.212557 0.269529 7 1 0 -0.588276 -1.294798 1.223365 8 1 0 -1.374915 -2.129749 -0.174079 9 6 0 1.042860 1.213283 -0.264775 10 6 0 1.469559 -0.003418 0.221046 11 1 0 1.385085 2.127553 0.180863 12 1 0 0.584166 1.302361 -1.212641 13 1 0 2.071623 -0.007470 1.113221 14 6 0 1.032982 -1.216661 -0.269205 15 1 0 0.577377 -1.297868 -1.220368 16 1 0 1.366559 -2.135008 0.174177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6317788 3.7611617 2.3271345 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.5996030188 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.594034766 A.U. after 12 cycles Convg = 0.5005D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008600466 0.003026252 -0.005049872 2 6 -0.010877401 -0.003718954 -0.001821341 3 1 -0.000877937 -0.000535426 -0.000285162 4 1 -0.016612305 -0.009164248 -0.011156885 5 1 0.003000366 0.001005115 0.000857062 6 6 0.012492508 -0.000916980 -0.004661834 7 1 -0.017527530 -0.006828380 -0.011029687 8 1 -0.001397665 -0.000219514 -0.000504664 9 6 -0.010069008 0.001431417 0.003489684 10 6 0.011140730 0.002906319 0.002088098 11 1 0.000914687 0.000121622 0.000397007 12 1 0.017502887 0.007163076 0.011891533 13 1 -0.003040965 -0.001063695 -0.000884385 14 6 -0.011876979 -0.003040473 0.005864149 15 1 0.017314072 0.009094191 0.010469735 16 1 0.001314075 0.000739678 0.000336561 ------------------------------------------------------------------- Cartesian Forces: Max 0.017527530 RMS 0.007691646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010228196 RMS 0.003250510 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06784 0.00795 0.00820 0.01274 0.01322 Eigenvalues --- 0.01371 0.02059 0.02489 0.02779 0.03192 Eigenvalues --- 0.03205 0.03656 0.04350 0.04743 0.04992 Eigenvalues --- 0.05337 0.06790 0.07556 0.07685 0.08602 Eigenvalues --- 0.08733 0.09217 0.11449 0.14469 0.14675 Eigenvalues --- 0.14845 0.18379 0.19120 0.22633 0.26050 Eigenvalues --- 0.34957 0.35095 0.35520 0.38229 0.39086 Eigenvalues --- 0.40108 0.40172 0.40275 0.40354 0.41745 Eigenvalues --- 0.50795 0.54849 Eigenvectors required to have negative eigenvalues: A6 A20 A27 A10 A15 1 -0.20416 -0.20363 0.20297 0.20133 0.20053 A17 A34 A29 R7 R4 1 -0.19701 -0.19681 0.19650 0.17854 0.17612 RFO step: Lambda0=3.585834721D-05 Lambda=-2.70197537D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.436 Iteration 1 RMS(Cart)= 0.03225951 RMS(Int)= 0.00087671 Iteration 2 RMS(Cart)= 0.00089128 RMS(Int)= 0.00024890 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00024890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60371 -0.00058 0.00000 0.00396 0.00397 2.60768 R2 2.02794 0.00017 0.00000 0.00051 0.00051 2.02845 R3 1.99687 0.00165 0.00000 0.00648 0.00647 2.00334 R4 4.14982 0.01023 0.00000 0.09269 0.09271 4.24253 R5 2.03397 -0.00003 0.00000 -0.00031 -0.00031 2.03366 R6 2.60704 0.00007 0.00000 0.00030 0.00030 2.60734 R7 4.16131 0.01002 0.00000 0.09055 0.09058 4.25189 R8 1.99919 0.00067 0.00000 0.00323 0.00323 2.00242 R9 2.02761 0.00027 0.00000 0.00085 0.00085 2.02846 R10 4.15650 0.00966 0.00000 0.09603 0.09600 4.25249 R11 4.16698 0.00944 0.00000 0.09416 0.09413 4.26112 R12 2.60375 -0.00055 0.00000 0.00387 0.00387 2.60762 R13 2.02792 0.00018 0.00000 0.00049 0.00049 2.02841 R14 1.99703 0.00152 0.00000 0.00648 0.00650 2.00352 R15 2.03396 -0.00003 0.00000 -0.00031 -0.00031 2.03365 R16 2.60680 0.00019 0.00000 0.00031 0.00030 2.60710 R17 1.99890 0.00068 0.00000 0.00360 0.00361 2.00251 R18 2.02758 0.00028 0.00000 0.00089 0.00089 2.02847 A1 2.10289 -0.00011 0.00000 -0.00289 -0.00333 2.09955 A2 2.12241 -0.00050 0.00000 -0.00564 -0.00651 2.11590 A3 1.59793 -0.00171 0.00000 -0.01547 -0.01561 1.58232 A4 2.02554 -0.00035 0.00000 -0.00691 -0.00746 2.01808 A5 1.48924 -0.00137 0.00000 -0.01163 -0.01154 1.47770 A6 1.86045 0.00667 0.00000 0.08407 0.08412 1.94457 A7 2.05930 0.00016 0.00000 0.00236 0.00240 2.06169 A8 2.15599 -0.00051 0.00000 -0.00982 -0.01031 2.14568 A9 2.05847 0.00018 0.00000 0.00364 0.00368 2.06216 A10 1.27516 -0.00667 0.00000 -0.08348 -0.08357 1.19158 A11 2.12078 -0.00040 0.00000 -0.00694 -0.00774 2.11304 A12 2.10316 -0.00028 0.00000 -0.00238 -0.00276 2.10040 A13 1.59256 -0.00160 0.00000 -0.01406 -0.01420 1.57836 A14 2.02612 -0.00044 0.00000 -0.00588 -0.00646 2.01966 A15 1.87038 0.00704 0.00000 0.07767 0.07779 1.94817 A16 1.48787 -0.00138 0.00000 -0.00792 -0.00784 1.48002 A17 1.26591 -0.00701 0.00000 -0.07715 -0.07729 1.18862 A18 1.59823 -0.00172 0.00000 -0.01503 -0.01518 1.58305 A19 1.49268 -0.00147 0.00000 -0.01280 -0.01270 1.47998 A20 1.85357 0.00681 0.00000 0.08497 0.08504 1.93862 A21 2.10267 -0.00009 0.00000 -0.00271 -0.00316 2.09951 A22 2.12364 -0.00053 0.00000 -0.00584 -0.00675 2.11689 A23 2.02537 -0.00034 0.00000 -0.00675 -0.00726 2.01811 A24 2.05875 0.00018 0.00000 0.00247 0.00251 2.06127 A25 2.15715 -0.00055 0.00000 -0.01014 -0.01064 2.14651 A26 2.05817 0.00019 0.00000 0.00389 0.00394 2.06212 A27 1.28032 -0.00676 0.00000 -0.08455 -0.08459 1.19572 A28 1.59410 -0.00168 0.00000 -0.01441 -0.01455 1.57955 A29 1.86424 0.00714 0.00000 0.07833 0.07846 1.94271 A30 1.48925 -0.00137 0.00000 -0.00806 -0.00799 1.48126 A31 2.12165 -0.00040 0.00000 -0.00710 -0.00790 2.11375 A32 2.10310 -0.00027 0.00000 -0.00232 -0.00269 2.10041 A33 2.02616 -0.00044 0.00000 -0.00563 -0.00622 2.01994 A34 1.27065 -0.00712 0.00000 -0.07811 -0.07820 1.19244 D1 0.10648 0.00147 0.00000 0.03203 0.03203 0.13851 D2 3.09770 0.00006 0.00000 0.00213 0.00211 3.09981 D3 2.96685 -0.00268 0.00000 -0.03473 -0.03459 2.93226 D4 -0.32511 -0.00409 0.00000 -0.06463 -0.06451 -0.38962 D5 -1.38564 0.00406 0.00000 0.05458 0.05446 -1.33118 D6 1.60558 0.00266 0.00000 0.02468 0.02455 1.63013 D7 1.70643 0.00240 0.00000 0.03938 0.03932 1.74575 D8 -1.70463 -0.00153 0.00000 -0.02398 -0.02374 -1.72837 D9 -0.08272 0.00013 0.00000 0.00273 0.00262 -0.08010 D10 -1.98654 -0.00035 0.00000 -0.01017 -0.01011 -1.99666 D11 2.19415 -0.00040 0.00000 -0.00868 -0.00851 2.18564 D12 0.17277 0.00001 0.00000 -0.00255 -0.00242 0.17035 D13 0.32924 0.00440 0.00000 0.06208 0.06200 0.39124 D14 -3.09675 -0.00035 0.00000 -0.00267 -0.00258 -3.09934 D15 -1.60939 -0.00289 0.00000 -0.02008 -0.01993 -1.62932 D16 -2.96265 0.00299 0.00000 0.03209 0.03197 -2.93068 D17 -0.10546 -0.00176 0.00000 -0.03265 -0.03261 -0.13808 D18 1.38190 -0.00430 0.00000 -0.05007 -0.04996 1.33194 D19 -1.98696 -0.00033 0.00000 -0.01001 -0.00999 -1.99694 D20 2.19403 -0.00039 0.00000 -0.00859 -0.00847 2.18556 D21 0.17221 0.00002 0.00000 -0.00248 -0.00235 0.16986 D22 -1.71103 -0.00284 0.00000 -0.03554 -0.03533 -1.74636 D23 1.70311 0.00169 0.00000 0.02595 0.02583 1.72894 D24 0.07757 -0.00013 0.00000 -0.00227 -0.00220 0.07537 D25 1.99581 0.00055 0.00000 0.00652 0.00645 2.00227 D26 -0.16202 -0.00003 0.00000 0.00138 0.00135 -0.16067 D27 -2.18414 0.00044 0.00000 0.00549 0.00527 -2.17888 D28 1.99639 0.00053 0.00000 0.00623 0.00616 2.00255 D29 -0.16154 -0.00004 0.00000 0.00133 0.00130 -0.16024 D30 -2.18378 0.00042 0.00000 0.00524 0.00502 -2.17876 D31 -1.39229 0.00419 0.00000 0.05566 0.05555 -1.33674 D32 1.60142 0.00278 0.00000 0.02562 0.02550 1.62692 D33 0.10400 0.00147 0.00000 0.03202 0.03201 0.13601 D34 3.09771 0.00006 0.00000 0.00198 0.00196 3.09967 D35 2.96795 -0.00272 0.00000 -0.03500 -0.03486 2.93308 D36 -0.32153 -0.00413 0.00000 -0.06503 -0.06492 -0.38644 D37 -0.08242 0.00013 0.00000 0.00277 0.00264 -0.07978 D38 1.70286 0.00248 0.00000 0.04047 0.04039 1.74325 D39 -1.70479 -0.00150 0.00000 -0.02315 -0.02293 -1.72772 D40 -1.60607 -0.00294 0.00000 -0.02053 -0.02038 -1.62646 D41 0.32644 0.00442 0.00000 0.06217 0.06210 0.38853 D42 -3.09595 -0.00036 0.00000 -0.00275 -0.00265 -3.09860 D43 1.38769 -0.00435 0.00000 -0.05066 -0.05057 1.33712 D44 -2.96299 0.00301 0.00000 0.03203 0.03192 -2.93107 D45 -0.10219 -0.00177 0.00000 -0.03288 -0.03284 -0.13502 D46 0.07732 -0.00013 0.00000 -0.00231 -0.00224 0.07509 D47 -1.70933 -0.00281 0.00000 -0.03553 -0.03530 -1.74463 D48 1.70136 0.00174 0.00000 0.02617 0.02607 1.72743 Item Value Threshold Converged? Maximum Force 0.010228 0.000450 NO RMS Force 0.003251 0.000300 NO Maximum Displacement 0.102706 0.001800 NO RMS Displacement 0.032704 0.001200 NO Predicted change in Energy=-1.103709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954112 -2.077605 -0.241381 2 6 0 -3.529932 -0.837470 -0.055132 3 1 0 -2.969273 -2.805619 0.547274 4 1 0 -2.772090 -2.458696 -1.213750 5 1 0 -3.872077 -0.580108 0.932206 6 6 0 -3.499883 0.155124 -1.013019 7 1 0 -3.356306 -0.077145 -2.036866 8 1 0 -3.927696 1.118325 -0.809444 9 6 0 -0.908041 -1.596840 -0.294490 10 6 0 -0.876854 -0.601411 -1.249611 11 1 0 -0.478981 -2.558859 -0.500859 12 1 0 -1.057523 -1.371754 0.730720 13 1 0 -0.530730 -0.856212 -2.236221 14 6 0 -1.453030 0.637991 -1.061865 15 1 0 -1.636891 1.014521 -0.088546 16 1 0 -1.437873 1.367885 -1.848795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379925 0.000000 3 H 1.073410 2.133270 0.000000 4 H 1.060124 2.131923 1.805669 0.000000 5 H 2.112455 1.076167 2.432309 3.056827 0.000000 6 C 2.424535 1.379744 3.388518 2.720667 2.112580 7 H 2.717971 2.129674 3.777849 2.586622 3.055222 8 H 3.388883 2.133621 4.261055 3.780736 2.433334 9 C 2.102466 2.740118 2.533454 2.250004 3.365121 10 C 2.740562 2.919131 3.530658 2.653811 3.705691 11 H 2.534799 3.531310 2.713120 2.403455 4.181176 12 H 2.245051 2.648740 2.396749 2.811075 2.930702 13 H 3.368081 3.708465 4.182645 2.938894 4.612999 14 C 3.209502 2.739346 4.092281 3.369341 3.363313 15 H 3.364472 2.648507 4.095483 3.823349 2.929306 16 H 4.093185 3.529523 5.050195 4.101968 4.177798 6 7 8 9 10 6 C 0.000000 7 H 1.059635 0.000000 8 H 1.073417 1.806156 0.000000 9 C 3.209877 3.367396 4.093362 0.000000 10 C 2.740183 2.653735 3.529713 1.379894 0.000000 11 H 4.093148 4.098442 5.050796 1.073388 2.133199 12 H 3.367061 3.823604 4.100060 1.060218 2.132553 13 H 3.366733 2.937783 4.180175 2.112158 1.076161 14 C 2.103606 2.254886 2.533458 2.424942 1.379617 15 H 2.250323 2.818524 2.403800 2.718978 2.130016 16 H 2.534009 2.409122 2.709566 3.389127 2.133517 11 12 13 14 15 11 H 0.000000 12 H 1.805745 0.000000 13 H 2.431700 3.057128 0.000000 14 C 3.388709 2.721922 2.112437 0.000000 15 H 3.778863 2.588662 3.055444 1.059684 0.000000 16 H 4.260954 3.782088 2.433026 1.073422 1.806364 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.015765 1.213315 0.266118 2 6 0 -1.439681 0.000913 -0.238431 3 1 0 -1.340935 2.131237 -0.185428 4 1 0 -0.639120 1.296309 1.253596 5 1 0 -1.990496 0.000827 -1.162952 6 6 0 -1.018370 -1.211217 0.268451 7 1 0 -0.643858 -1.290308 1.256536 8 1 0 -1.344640 -2.129814 -0.180939 9 6 0 1.018333 1.211561 -0.265674 10 6 0 1.440400 -0.002048 0.237437 11 1 0 1.346697 2.128461 0.185585 12 1 0 0.636815 1.296380 -1.251226 13 1 0 1.995180 -0.003200 1.159576 14 6 0 1.015646 -1.213378 -0.268139 15 1 0 0.636353 -1.292280 -1.254466 16 1 0 1.340622 -2.132487 0.181156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6145509 3.8780352 2.3838948 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6706391337 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.604740447 A.U. after 12 cycles Convg = 0.2886D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010570753 0.002740478 -0.004159448 2 6 -0.012505013 -0.003635628 -0.001168697 3 1 -0.001475901 -0.000701381 -0.000227843 4 1 -0.013873202 -0.007066460 -0.008443600 5 1 0.003021136 0.000991852 0.000736944 6 6 0.011469141 0.000132806 -0.002731937 7 1 -0.013841222 -0.005510615 -0.009312824 8 1 -0.001638182 -0.000317569 -0.000422764 9 6 -0.011576880 -0.000134442 0.003292446 10 6 0.012689483 0.003261694 0.001270342 11 1 0.001574632 0.000236953 0.000380772 12 1 0.014523137 0.005858528 0.008848633 13 1 -0.003075646 -0.000992861 -0.000769764 14 6 -0.011138321 -0.002998158 0.003721503 15 1 0.013696213 0.007413800 0.008664779 16 1 0.001579873 0.000721006 0.000321458 ------------------------------------------------------------------- Cartesian Forces: Max 0.014523137 RMS 0.006782806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007906204 RMS 0.002604704 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06773 0.00795 0.01018 0.01288 0.01359 Eigenvalues --- 0.01390 0.02113 0.02442 0.02757 0.03145 Eigenvalues --- 0.03383 0.03702 0.04323 0.04668 0.04894 Eigenvalues --- 0.05221 0.06663 0.07426 0.07546 0.08426 Eigenvalues --- 0.08616 0.09086 0.11181 0.14435 0.14587 Eigenvalues --- 0.14763 0.18274 0.18975 0.21922 0.25498 Eigenvalues --- 0.34873 0.35184 0.35516 0.38207 0.39083 Eigenvalues --- 0.40106 0.40172 0.40274 0.40351 0.41701 Eigenvalues --- 0.50753 0.54909 Eigenvectors required to have negative eigenvalues: A6 A20 A27 A10 A15 1 -0.20572 -0.20523 0.20465 0.20315 0.19759 A17 A34 A29 R7 R4 1 -0.19426 -0.19387 0.19347 0.17517 0.17251 RFO step: Lambda0=1.273196279D-06 Lambda=-1.91177975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.520 Iteration 1 RMS(Cart)= 0.03203752 RMS(Int)= 0.00104366 Iteration 2 RMS(Cart)= 0.00093101 RMS(Int)= 0.00038300 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00038300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60768 0.00037 0.00000 0.00311 0.00310 2.61078 R2 2.02845 0.00033 0.00000 0.00094 0.00094 2.02940 R3 2.00334 0.00155 0.00000 0.00719 0.00717 2.01051 R4 4.24253 0.00791 0.00000 0.09362 0.09357 4.33610 R5 2.03366 -0.00005 0.00000 -0.00058 -0.00058 2.03308 R6 2.60734 0.00052 0.00000 0.00423 0.00424 2.61158 R7 4.25189 0.00774 0.00000 0.09087 0.09086 4.34275 R8 2.00242 0.00197 0.00000 0.01050 0.01049 2.01291 R9 2.02846 0.00029 0.00000 0.00104 0.00104 2.02950 R10 4.25249 0.00769 0.00000 0.09030 0.09031 4.34280 R11 4.26112 0.00753 0.00000 0.08768 0.08773 4.34885 R12 2.60762 0.00041 0.00000 0.00311 0.00309 2.61072 R13 2.02841 0.00034 0.00000 0.00094 0.00094 2.02935 R14 2.00352 0.00141 0.00000 0.00690 0.00692 2.01044 R15 2.03365 -0.00005 0.00000 -0.00061 -0.00061 2.03304 R16 2.60710 0.00064 0.00000 0.00433 0.00435 2.61144 R17 2.00251 0.00186 0.00000 0.00993 0.00996 2.01247 R18 2.02847 0.00028 0.00000 0.00100 0.00100 2.02948 A1 2.09955 -0.00039 0.00000 -0.00296 -0.00356 2.09599 A2 2.11590 -0.00046 0.00000 -0.01218 -0.01341 2.10249 A3 1.58232 -0.00103 0.00000 -0.00994 -0.00996 1.57235 A4 2.01808 -0.00036 0.00000 -0.00849 -0.00949 2.00859 A5 1.47770 -0.00070 0.00000 -0.00260 -0.00257 1.47513 A6 1.94457 0.00528 0.00000 0.08343 0.08359 2.02816 A7 2.06169 0.00028 0.00000 0.00426 0.00415 2.06584 A8 2.14568 -0.00080 0.00000 -0.01516 -0.01591 2.12977 A9 2.06216 0.00025 0.00000 0.00378 0.00366 2.06582 A10 1.19158 -0.00528 0.00000 -0.08258 -0.08282 1.10876 A11 2.11304 -0.00041 0.00000 -0.00914 -0.01029 2.10276 A12 2.10040 -0.00037 0.00000 -0.00382 -0.00437 2.09603 A13 1.57836 -0.00101 0.00000 -0.01007 -0.01013 1.56823 A14 2.01966 -0.00041 0.00000 -0.00951 -0.01036 2.00930 A15 1.94817 0.00529 0.00000 0.08051 0.08059 2.02876 A16 1.48002 -0.00077 0.00000 -0.00368 -0.00362 1.47641 A17 1.18862 -0.00530 0.00000 -0.08014 -0.08026 1.10835 A18 1.58305 -0.00107 0.00000 -0.00979 -0.00982 1.57323 A19 1.47998 -0.00076 0.00000 -0.00269 -0.00267 1.47731 A20 1.93862 0.00542 0.00000 0.08493 0.08515 2.02376 A21 2.09951 -0.00037 0.00000 -0.00275 -0.00339 2.09612 A22 2.11689 -0.00048 0.00000 -0.01256 -0.01385 2.10304 A23 2.01811 -0.00035 0.00000 -0.00858 -0.00963 2.00848 A24 2.06127 0.00032 0.00000 0.00457 0.00445 2.06572 A25 2.14651 -0.00083 0.00000 -0.01565 -0.01641 2.13010 A26 2.06212 0.00024 0.00000 0.00403 0.00391 2.06602 A27 1.19572 -0.00535 0.00000 -0.08381 -0.08403 1.11170 A28 1.57955 -0.00108 0.00000 -0.01002 -0.01010 1.56945 A29 1.94271 0.00542 0.00000 0.08212 0.08224 2.02495 A30 1.48126 -0.00078 0.00000 -0.00332 -0.00325 1.47801 A31 2.11375 -0.00041 0.00000 -0.00934 -0.01054 2.10321 A32 2.10041 -0.00036 0.00000 -0.00357 -0.00416 2.09625 A33 2.01994 -0.00043 0.00000 -0.00998 -0.01089 2.00905 A34 1.19244 -0.00537 0.00000 -0.08132 -0.08142 1.11102 D1 0.13851 0.00183 0.00000 0.04711 0.04702 0.18553 D2 3.09981 0.00010 0.00000 0.00106 0.00095 3.10076 D3 2.93226 -0.00230 0.00000 -0.03457 -0.03435 2.89790 D4 -0.38962 -0.00404 0.00000 -0.08062 -0.08043 -0.47005 D5 -1.33118 0.00323 0.00000 0.05580 0.05563 -1.27555 D6 1.63013 0.00150 0.00000 0.00975 0.00955 1.63968 D7 1.74575 0.00240 0.00000 0.04667 0.04625 1.79200 D8 -1.72837 -0.00156 0.00000 -0.03032 -0.03009 -1.75846 D9 -0.08010 0.00015 0.00000 0.00562 0.00551 -0.07460 D10 -1.99666 -0.00061 0.00000 -0.01400 -0.01413 -2.01079 D11 2.18564 -0.00035 0.00000 -0.01215 -0.01173 2.17391 D12 0.17035 -0.00014 0.00000 -0.00895 -0.00890 0.16145 D13 0.39124 0.00390 0.00000 0.07637 0.07617 0.46741 D14 -3.09934 -0.00019 0.00000 -0.00117 -0.00113 -3.10047 D15 -1.62932 -0.00167 0.00000 -0.01116 -0.01099 -1.64032 D16 -2.93068 0.00217 0.00000 0.03035 0.03015 -2.90054 D17 -0.13808 -0.00192 0.00000 -0.04718 -0.04716 -0.18523 D18 1.33194 -0.00340 0.00000 -0.05717 -0.05702 1.27492 D19 -1.99694 -0.00059 0.00000 -0.01373 -0.01389 -2.01083 D20 2.18556 -0.00035 0.00000 -0.01203 -0.01161 2.17395 D21 0.16986 -0.00012 0.00000 -0.00882 -0.00877 0.16109 D22 -1.74636 -0.00236 0.00000 -0.04335 -0.04316 -1.78951 D23 1.72894 0.00155 0.00000 0.02970 0.02936 1.75830 D24 0.07537 -0.00007 0.00000 -0.00330 -0.00322 0.07215 D25 2.00227 0.00054 0.00000 0.01172 0.01182 2.01409 D26 -0.16067 0.00002 0.00000 0.00453 0.00446 -0.15621 D27 -2.17888 0.00030 0.00000 0.00907 0.00869 -2.17019 D28 2.00255 0.00052 0.00000 0.01171 0.01182 2.01437 D29 -0.16024 0.00001 0.00000 0.00441 0.00433 -0.15590 D30 -2.17876 0.00030 0.00000 0.00925 0.00884 -2.16991 D31 -1.33674 0.00333 0.00000 0.05662 0.05646 -1.28028 D32 1.62692 0.00159 0.00000 0.01036 0.01018 1.63710 D33 0.13601 0.00184 0.00000 0.04790 0.04781 0.18382 D34 3.09967 0.00010 0.00000 0.00164 0.00152 3.10120 D35 2.93308 -0.00235 0.00000 -0.03559 -0.03537 2.89771 D36 -0.38644 -0.00409 0.00000 -0.08185 -0.08166 -0.46810 D37 -0.07978 0.00015 0.00000 0.00558 0.00545 -0.07433 D38 1.74325 0.00244 0.00000 0.04768 0.04722 1.79047 D39 -1.72772 -0.00157 0.00000 -0.03100 -0.03078 -1.75850 D40 -1.62646 -0.00173 0.00000 -0.01182 -0.01166 -1.63811 D41 0.38853 0.00395 0.00000 0.07763 0.07746 0.46599 D42 -3.09860 -0.00021 0.00000 -0.00226 -0.00222 -3.10081 D43 1.33712 -0.00347 0.00000 -0.05805 -0.05790 1.27922 D44 -2.93107 0.00221 0.00000 0.03140 0.03121 -2.89986 D45 -0.13502 -0.00194 0.00000 -0.04849 -0.04846 -0.18348 D46 0.07509 -0.00007 0.00000 -0.00325 -0.00315 0.07194 D47 -1.74463 -0.00235 0.00000 -0.04437 -0.04416 -1.78879 D48 1.72743 0.00161 0.00000 0.03083 0.03047 1.75791 Item Value Threshold Converged? Maximum Force 0.007906 0.000450 NO RMS Force 0.002605 0.000300 NO Maximum Displacement 0.099401 0.001800 NO RMS Displacement 0.032453 0.001200 NO Predicted change in Energy=-8.833253D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.931726 -2.076792 -0.265464 2 6 0 -3.514075 -0.839294 -0.070029 3 1 0 -2.946829 -2.809055 0.519931 4 1 0 -2.818621 -2.470704 -1.247277 5 1 0 -3.820222 -0.569979 0.925568 6 6 0 -3.476480 0.149041 -1.035260 7 1 0 -3.394958 -0.105563 -2.066351 8 1 0 -3.906473 1.112821 -0.836173 9 6 0 -0.932299 -1.591434 -0.272668 10 6 0 -0.892870 -0.600785 -1.234795 11 1 0 -0.501789 -2.554555 -0.473390 12 1 0 -1.014608 -1.340219 0.757842 13 1 0 -0.583331 -0.867162 -2.230112 14 6 0 -1.475111 0.636817 -1.037232 15 1 0 -1.593460 1.027758 -0.053726 16 1 0 -1.458440 1.371233 -1.820643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381566 0.000000 3 H 1.073910 2.133021 0.000000 4 H 1.063916 2.128630 1.803868 0.000000 5 H 2.116239 1.075858 2.437380 3.055686 0.000000 6 C 2.417370 1.381988 3.383708 2.709390 2.116600 7 H 2.709893 2.130223 3.768095 2.568450 3.057468 8 H 3.383706 2.133473 4.259230 3.767503 2.437824 9 C 2.057506 2.696728 2.483776 2.298084 3.289262 10 C 2.697245 2.878243 3.489164 2.684263 3.638339 11 H 2.485173 3.489797 2.651353 2.444104 4.111888 12 H 2.294566 2.680230 2.438762 2.924545 2.914254 13 H 3.292112 3.640878 4.113369 2.921272 4.530353 14 C 3.175063 2.696620 4.057677 3.392024 3.287627 15 H 3.387332 2.678603 4.108750 3.894203 2.910370 16 H 4.059314 3.489515 5.016811 4.115741 4.109500 6 7 8 9 10 6 C 0.000000 7 H 1.065184 0.000000 8 H 1.073965 1.805393 0.000000 9 C 3.175478 3.389661 4.059094 0.000000 10 C 2.697609 2.682755 3.489577 1.381532 0.000000 11 H 4.058807 4.111631 5.017283 1.073885 2.133050 12 H 3.390269 3.894420 4.113535 1.063878 2.128894 13 H 3.290995 2.917550 4.111773 2.116113 1.075837 14 C 2.059953 2.301310 2.485665 2.417500 1.381917 15 H 2.298111 2.929244 2.443254 2.710209 2.130235 16 H 2.486577 2.447734 2.651193 3.383851 2.133528 11 12 13 14 15 11 H 0.000000 12 H 1.803754 0.000000 13 H 2.437215 3.055757 0.000000 14 C 3.383804 2.709801 2.116645 0.000000 15 H 3.768398 2.569246 3.057407 1.064953 0.000000 16 H 4.259352 3.767963 2.438011 1.073954 1.805048 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992496 1.210227 0.264064 2 6 0 -1.416113 0.001907 -0.254815 3 1 0 -1.308200 2.131186 -0.189199 4 1 0 -0.700514 1.286492 1.284283 5 1 0 -1.914776 0.001710 -1.208129 6 6 0 -0.996860 -1.207137 0.267037 7 1 0 -0.702475 -1.281955 1.287996 8 1 0 -1.315761 -2.128035 -0.184238 9 6 0 0.996176 1.207363 -0.263673 10 6 0 1.416764 -0.002417 0.254177 11 1 0 1.316071 2.127251 0.188769 12 1 0 0.700681 1.284944 -1.282741 13 1 0 1.919039 -0.004080 1.205566 14 6 0 0.992742 -1.210132 -0.266710 15 1 0 0.694882 -1.284293 -1.286467 16 1 0 1.309776 -2.132094 0.183682 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6072434 3.9910989 2.4407605 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7370458024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.613119310 A.U. after 12 cycles Convg = 0.6646D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008890747 0.001499746 -0.002316791 2 6 -0.012577424 -0.002658798 -0.000581764 3 1 -0.001805021 -0.000663713 -0.000031982 4 1 -0.009437451 -0.004926205 -0.005762166 5 1 0.002645419 0.000874558 0.000554589 6 6 0.009004567 0.000676278 -0.002378158 7 1 -0.009691045 -0.003579149 -0.005141465 8 1 -0.001874152 -0.000355491 -0.000218447 9 6 -0.009147435 -0.001338968 0.002260204 10 6 0.012387359 0.003672809 0.000215592 11 1 0.001859388 0.000277199 0.000131603 12 1 0.009916355 0.003927084 0.006163367 13 1 -0.002718745 -0.000814431 -0.000609250 14 6 -0.008881602 -0.001846797 0.002635098 15 1 0.009634739 0.004618802 0.004995276 16 1 0.001794300 0.000637075 0.000084294 ------------------------------------------------------------------- Cartesian Forces: Max 0.012577424 RMS 0.005179838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005758785 RMS 0.001777048 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06755 0.00790 0.01121 0.01283 0.01344 Eigenvalues --- 0.01571 0.02162 0.02384 0.02732 0.03093 Eigenvalues --- 0.03503 0.03853 0.04272 0.04561 0.04762 Eigenvalues --- 0.05086 0.06514 0.07184 0.07450 0.08227 Eigenvalues --- 0.08465 0.08932 0.10863 0.14417 0.14475 Eigenvalues --- 0.14617 0.18243 0.18809 0.21149 0.24874 Eigenvalues --- 0.34770 0.35189 0.35421 0.38180 0.39080 Eigenvalues --- 0.40105 0.40171 0.40275 0.40345 0.41656 Eigenvalues --- 0.50701 0.55063 Eigenvectors required to have negative eigenvalues: A6 A20 A27 A10 A15 1 -0.20685 -0.20652 0.20600 0.20464 0.19583 A17 A34 A29 R7 D38 1 -0.19274 -0.19216 0.19166 0.17323 -0.17294 RFO step: Lambda0=5.608883981D-07 Lambda=-9.93417175D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.734 Iteration 1 RMS(Cart)= 0.03072400 RMS(Int)= 0.00134601 Iteration 2 RMS(Cart)= 0.00102815 RMS(Int)= 0.00064680 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00064679 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61078 0.00166 0.00000 0.00835 0.00840 2.61918 R2 2.02940 0.00045 0.00000 0.00171 0.00171 2.03110 R3 2.01051 0.00191 0.00000 0.01226 0.01228 2.02279 R4 4.33610 0.00576 0.00000 0.09400 0.09401 4.43011 R5 2.03308 -0.00002 0.00000 -0.00076 -0.00076 2.03232 R6 2.61158 0.00101 0.00000 0.00425 0.00420 2.61578 R7 4.34275 0.00562 0.00000 0.09225 0.09228 4.43503 R8 2.01291 0.00111 0.00000 0.00819 0.00815 2.02106 R9 2.02950 0.00039 0.00000 0.00140 0.00140 2.03090 R10 4.34280 0.00562 0.00000 0.08978 0.08980 4.43260 R11 4.34885 0.00546 0.00000 0.08939 0.08934 4.43819 R12 2.61072 0.00170 0.00000 0.00847 0.00852 2.61923 R13 2.02935 0.00047 0.00000 0.00174 0.00174 2.03109 R14 2.01044 0.00189 0.00000 0.01241 0.01246 2.02289 R15 2.03304 -0.00002 0.00000 -0.00072 -0.00072 2.03232 R16 2.61144 0.00106 0.00000 0.00412 0.00407 2.61551 R17 2.01247 0.00121 0.00000 0.00940 0.00935 2.02181 R18 2.02948 0.00040 0.00000 0.00142 0.00142 2.03090 A1 2.09599 -0.00054 0.00000 -0.00739 -0.00839 2.08760 A2 2.10249 -0.00040 0.00000 -0.01564 -0.01735 2.08514 A3 1.57235 -0.00023 0.00000 -0.00260 -0.00238 1.56998 A4 2.00859 -0.00022 0.00000 -0.01251 -0.01407 1.99451 A5 1.47513 -0.00004 0.00000 0.00838 0.00834 1.48347 A6 2.02816 0.00298 0.00000 0.07988 0.07999 2.10814 A7 2.06584 0.00026 0.00000 0.00393 0.00327 2.06912 A8 2.12977 -0.00087 0.00000 -0.02271 -0.02410 2.10566 A9 2.06582 0.00024 0.00000 0.00387 0.00321 2.06902 A10 1.10876 -0.00297 0.00000 -0.07876 -0.07895 1.02981 A11 2.10276 -0.00030 0.00000 -0.02146 -0.02343 2.07933 A12 2.09603 -0.00057 0.00000 -0.00469 -0.00577 2.09026 A13 1.56823 -0.00015 0.00000 0.00158 0.00191 1.57014 A14 2.00930 -0.00030 0.00000 -0.01135 -0.01312 1.99618 A15 2.02876 0.00284 0.00000 0.08153 0.08185 2.11061 A16 1.47641 0.00005 0.00000 0.00887 0.00872 1.48513 A17 1.10835 -0.00282 0.00000 -0.07982 -0.08026 1.02810 A18 1.57323 -0.00027 0.00000 -0.00321 -0.00298 1.57025 A19 1.47731 -0.00010 0.00000 0.00832 0.00827 1.48558 A20 2.02376 0.00307 0.00000 0.08072 0.08084 2.10460 A21 2.09612 -0.00054 0.00000 -0.00755 -0.00854 2.08758 A22 2.10304 -0.00040 0.00000 -0.01545 -0.01716 2.08588 A23 2.00848 -0.00021 0.00000 -0.01250 -0.01408 1.99440 A24 2.06572 0.00029 0.00000 0.00368 0.00303 2.06875 A25 2.13010 -0.00087 0.00000 -0.02229 -0.02369 2.10641 A26 2.06602 0.00022 0.00000 0.00385 0.00318 2.06921 A27 1.11170 -0.00304 0.00000 -0.07955 -0.07971 1.03199 A28 1.56945 -0.00020 0.00000 0.00169 0.00202 1.57148 A29 2.02495 0.00289 0.00000 0.08097 0.08127 2.10622 A30 1.47801 0.00003 0.00000 0.00791 0.00776 1.48577 A31 2.10321 -0.00030 0.00000 -0.02131 -0.02325 2.07996 A32 2.09625 -0.00059 0.00000 -0.00444 -0.00548 2.09077 A33 2.00905 -0.00028 0.00000 -0.01105 -0.01274 1.99631 A34 1.11102 -0.00289 0.00000 -0.08003 -0.08043 1.03059 D1 0.18553 0.00191 0.00000 0.07610 0.07595 0.26148 D2 3.10076 0.00007 0.00000 0.00032 0.00025 3.10102 D3 2.89790 -0.00124 0.00000 -0.02211 -0.02180 2.87611 D4 -0.47005 -0.00309 0.00000 -0.09789 -0.09750 -0.56755 D5 -1.27555 0.00206 0.00000 0.06746 0.06719 -1.20836 D6 1.63968 0.00022 0.00000 -0.00832 -0.00851 1.63118 D7 1.79200 0.00176 0.00000 0.05372 0.05334 1.84534 D8 -1.75846 -0.00132 0.00000 -0.03857 -0.03806 -1.79652 D9 -0.07460 0.00007 0.00000 0.00700 0.00690 -0.06770 D10 -2.01079 -0.00051 0.00000 -0.02012 -0.02051 -2.03130 D11 2.17391 0.00000 0.00000 -0.01252 -0.01188 2.16203 D12 0.16145 -0.00010 0.00000 -0.01278 -0.01279 0.14866 D13 0.46741 0.00319 0.00000 0.10441 0.10394 0.57135 D14 -3.10047 -0.00005 0.00000 0.00053 0.00065 -3.09982 D15 -1.64032 -0.00005 0.00000 0.01204 0.01220 -1.62812 D16 -2.90054 0.00135 0.00000 0.02864 0.02825 -2.87229 D17 -0.18523 -0.00189 0.00000 -0.07524 -0.07504 -0.26027 D18 1.27492 -0.00189 0.00000 -0.06374 -0.06349 1.21143 D19 -2.01083 -0.00051 0.00000 -0.02003 -0.02040 -2.03123 D20 2.17395 0.00001 0.00000 -0.01235 -0.01170 2.16225 D21 0.16109 -0.00009 0.00000 -0.01270 -0.01271 0.14837 D22 -1.78951 -0.00185 0.00000 -0.05791 -0.05709 -1.84660 D23 1.75830 0.00130 0.00000 0.03936 0.03897 1.79728 D24 0.07215 -0.00009 0.00000 -0.00849 -0.00834 0.06382 D25 2.01409 0.00060 0.00000 0.01919 0.01959 2.03368 D26 -0.15621 0.00010 0.00000 0.01602 0.01597 -0.14024 D27 -2.17019 0.00004 0.00000 0.01378 0.01312 -2.15707 D28 2.01437 0.00059 0.00000 0.01917 0.01958 2.03395 D29 -0.15590 0.00009 0.00000 0.01605 0.01600 -0.13990 D30 -2.16991 0.00002 0.00000 0.01408 0.01346 -2.15645 D31 -1.28028 0.00215 0.00000 0.06752 0.06725 -1.21302 D32 1.63710 0.00029 0.00000 -0.00826 -0.00845 1.62865 D33 0.18382 0.00191 0.00000 0.07574 0.07558 0.25941 D34 3.10120 0.00005 0.00000 -0.00005 -0.00012 3.10108 D35 2.89771 -0.00125 0.00000 -0.02273 -0.02244 2.87528 D36 -0.46810 -0.00311 0.00000 -0.09851 -0.09814 -0.56624 D37 -0.07433 0.00007 0.00000 0.00697 0.00687 -0.06746 D38 1.79047 0.00178 0.00000 0.05360 0.05322 1.84369 D39 -1.75850 -0.00131 0.00000 -0.03897 -0.03847 -1.79697 D40 -1.63811 -0.00007 0.00000 0.01205 0.01221 -1.62591 D41 0.46599 0.00319 0.00000 0.10389 0.10341 0.56940 D42 -3.10081 -0.00003 0.00000 0.00162 0.00174 -3.09908 D43 1.27922 -0.00192 0.00000 -0.06377 -0.06353 1.21569 D44 -2.89986 0.00134 0.00000 0.02807 0.02767 -2.87219 D45 -0.18348 -0.00188 0.00000 -0.07420 -0.07400 -0.25748 D46 0.07194 -0.00009 0.00000 -0.00857 -0.00841 0.06353 D47 -1.78879 -0.00182 0.00000 -0.05781 -0.05698 -1.84577 D48 1.75791 0.00132 0.00000 0.03791 0.03755 1.79546 Item Value Threshold Converged? Maximum Force 0.005759 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.100607 0.001800 NO RMS Displacement 0.031072 0.001200 NO Predicted change in Energy=-5.585432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910964 -2.074129 -0.290581 2 6 0 -3.512238 -0.842666 -0.083227 3 1 0 -2.935351 -2.814829 0.487876 4 1 0 -2.865381 -2.477815 -1.280907 5 1 0 -3.774313 -0.561213 0.921117 6 6 0 -3.452417 0.143845 -1.052380 7 1 0 -3.441439 -0.139291 -2.083661 8 1 0 -3.890238 1.106571 -0.861423 9 6 0 -0.955347 -1.583842 -0.251048 10 6 0 -0.895023 -0.596392 -1.221823 11 1 0 -0.514335 -2.545005 -0.443108 12 1 0 -0.973263 -1.306591 0.782738 13 1 0 -0.629165 -0.877986 -2.225134 14 6 0 -1.496751 0.633113 -1.017146 15 1 0 -1.540221 1.033945 -0.026123 16 1 0 -1.474844 1.374415 -1.794950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386011 0.000000 3 H 1.074814 2.132694 0.000000 4 H 1.070414 2.127574 1.801962 0.000000 5 H 2.121909 1.075456 2.443428 3.057520 0.000000 6 C 2.406848 1.384211 3.375425 2.696282 2.120239 7 H 2.690750 2.121670 3.745321 2.538691 3.052460 8 H 3.376639 2.132604 4.255561 3.751550 2.443847 9 C 2.016527 2.667432 2.445762 2.346919 3.219675 10 C 2.667384 2.864763 3.465180 2.724988 3.589393 11 H 2.447206 3.466250 2.607844 2.496766 4.052653 12 H 2.344315 2.722410 2.492292 3.034882 2.901830 13 H 3.221779 3.591813 4.053428 2.907178 4.459955 14 C 3.139594 2.666893 4.027774 3.408899 3.220336 15 H 3.407198 2.722827 4.125972 3.957650 2.903956 16 H 4.027160 3.463585 4.989403 4.127652 4.051078 6 7 8 9 10 6 C 0.000000 7 H 1.069498 0.000000 8 H 1.074707 1.802071 0.000000 9 C 3.140445 3.409669 4.027960 0.000000 10 C 2.667757 2.726892 3.464287 1.386038 0.000000 11 H 4.029076 4.128778 4.990563 1.074808 2.132701 12 H 3.408464 3.958627 4.127392 1.070469 2.128091 13 H 3.223390 2.911111 4.053736 2.121707 1.075458 14 C 2.016248 2.348589 2.444830 2.407262 1.384071 15 H 2.345629 3.037198 2.495112 2.691742 2.122258 16 H 2.444690 2.498430 2.603333 3.377098 2.132779 11 12 13 14 15 11 H 0.000000 12 H 1.801938 0.000000 13 H 2.442899 3.057679 0.000000 14 C 3.375662 2.697420 2.120227 0.000000 15 H 3.746358 2.540434 3.053057 1.069898 0.000000 16 H 4.255809 3.752846 2.444083 1.074703 1.802482 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.966802 1.208497 0.262985 2 6 0 -1.406496 0.007020 -0.270069 3 1 0 -1.278382 2.134186 -0.185616 4 1 0 -0.759542 1.275154 1.311024 5 1 0 -1.843697 0.009990 -1.252644 6 6 0 -0.980528 -1.198311 0.260751 7 1 0 -0.779096 -1.263461 1.309086 8 1 0 -1.299783 -2.121320 -0.187718 9 6 0 0.980019 1.198525 -0.262533 10 6 0 1.406981 -0.008077 0.269364 11 1 0 1.302830 2.120443 0.185880 12 1 0 0.770456 1.268377 -1.309962 13 1 0 1.847566 -0.009757 1.250430 14 6 0 0.967160 -1.208702 -0.260456 15 1 0 0.761345 -1.272041 -1.308459 16 1 0 1.276297 -2.135283 0.187729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6153934 4.0695198 2.4865339 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.5293461311 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618226694 A.U. after 11 cycles Convg = 0.2422D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003693001 -0.000276651 -0.000501350 2 6 -0.007103010 -0.002494797 0.000814874 3 1 -0.001411025 -0.000483897 0.000196336 4 1 -0.004041532 -0.001886759 -0.001901572 5 1 0.001467474 0.000341411 0.000418408 6 6 0.002785525 0.001580967 -0.001623108 7 1 -0.003769625 -0.001023548 -0.002956764 8 1 -0.001544117 -0.000154212 0.000152492 9 6 -0.003500273 -0.001338302 0.001150285 10 6 0.007699369 0.000647421 -0.000244797 11 1 0.001451134 0.000117421 -0.000093596 12 1 0.004309754 0.001532966 0.001977703 13 1 -0.001471605 -0.000602465 -0.000345456 14 6 -0.003762783 0.001100743 0.001082134 15 1 0.003634966 0.002502536 0.002111253 16 1 0.001562748 0.000437166 -0.000236842 ------------------------------------------------------------------- Cartesian Forces: Max 0.007699369 RMS 0.002444171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003158770 RMS 0.000960341 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06728 0.00783 0.01172 0.01279 0.01322 Eigenvalues --- 0.01865 0.02125 0.02343 0.02697 0.03049 Eigenvalues --- 0.03449 0.03964 0.04241 0.04429 0.04573 Eigenvalues --- 0.04950 0.06351 0.06877 0.07302 0.08029 Eigenvalues --- 0.08276 0.08750 0.10503 0.14060 0.14319 Eigenvalues --- 0.14483 0.18097 0.18620 0.20387 0.24214 Eigenvalues --- 0.34626 0.35062 0.35389 0.38156 0.39077 Eigenvalues --- 0.40103 0.40169 0.40278 0.40337 0.41625 Eigenvalues --- 0.50634 0.55320 Eigenvectors required to have negative eigenvalues: A6 A20 A27 A10 A15 1 0.20500 0.20470 -0.20434 -0.20317 -0.19846 A17 A34 A29 R7 D38 1 0.19554 0.19475 -0.19396 -0.17532 0.17260 RFO step: Lambda0=3.015100642D-06 Lambda=-2.05176381D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01919271 RMS(Int)= 0.00067571 Iteration 2 RMS(Cart)= 0.00050771 RMS(Int)= 0.00038936 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00038936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61918 0.00179 0.00000 0.00248 0.00235 2.62154 R2 2.03110 0.00051 0.00000 0.00171 0.00171 2.03282 R3 2.02279 0.00087 0.00000 0.00562 0.00549 2.02828 R4 4.43011 0.00295 0.00000 0.05931 0.05926 4.48937 R5 2.03232 0.00012 0.00000 0.00039 0.00039 2.03271 R6 2.61578 0.00307 0.00000 0.01304 0.01315 2.62893 R7 4.43503 0.00288 0.00000 0.05168 0.05168 4.48671 R8 2.02106 0.00135 0.00000 0.01224 0.01228 2.03334 R9 2.03090 0.00052 0.00000 0.00222 0.00222 2.03312 R10 4.43260 0.00316 0.00000 0.06409 0.06402 4.49662 R11 4.43819 0.00314 0.00000 0.05454 0.05465 4.49285 R12 2.61923 0.00180 0.00000 0.00215 0.00204 2.62127 R13 2.03109 0.00051 0.00000 0.00175 0.00175 2.03284 R14 2.02289 0.00082 0.00000 0.00444 0.00438 2.02727 R15 2.03232 0.00012 0.00000 0.00019 0.00019 2.03251 R16 2.61551 0.00313 0.00000 0.01365 0.01377 2.62929 R17 2.02181 0.00107 0.00000 0.00810 0.00825 2.03006 R18 2.03090 0.00050 0.00000 0.00225 0.00225 2.03314 A1 2.08760 -0.00039 0.00000 -0.00334 -0.00402 2.08358 A2 2.08514 -0.00033 0.00000 -0.02530 -0.02620 2.05894 A3 1.56998 0.00053 0.00000 0.01210 0.01239 1.58237 A4 1.99451 -0.00001 0.00000 -0.00575 -0.00683 1.98768 A5 1.48347 0.00053 0.00000 0.01564 0.01550 1.49896 A6 2.10814 0.00031 0.00000 0.04162 0.04189 2.15003 A7 2.06912 -0.00014 0.00000 -0.00334 -0.00397 2.06515 A8 2.10566 -0.00016 0.00000 -0.00971 -0.01042 2.09524 A9 2.06902 0.00001 0.00000 -0.00411 -0.00472 2.06431 A10 1.02981 -0.00033 0.00000 -0.04187 -0.04227 0.98754 A11 2.07933 -0.00004 0.00000 0.00111 0.00079 2.08012 A12 2.09026 -0.00045 0.00000 -0.01292 -0.01332 2.07695 A13 1.57014 0.00028 0.00000 -0.00102 -0.00107 1.56907 A14 1.99618 -0.00005 0.00000 -0.01185 -0.01230 1.98388 A15 2.11061 0.00025 0.00000 0.03174 0.03156 2.14217 A16 1.48513 0.00041 0.00000 0.01238 0.01253 1.49766 A17 1.02810 -0.00034 0.00000 -0.03421 -0.03407 0.99403 A18 1.57025 0.00056 0.00000 0.01454 0.01487 1.58512 A19 1.48558 0.00045 0.00000 0.01597 0.01576 1.50134 A20 2.10460 0.00039 0.00000 0.04755 0.04798 2.15258 A21 2.08758 -0.00039 0.00000 -0.00340 -0.00431 2.08327 A22 2.08588 -0.00036 0.00000 -0.02911 -0.03024 2.05564 A23 1.99440 0.00001 0.00000 -0.00610 -0.00744 1.98696 A24 2.06875 -0.00009 0.00000 -0.00139 -0.00215 2.06660 A25 2.10641 -0.00021 0.00000 -0.01413 -0.01490 2.09151 A26 2.06921 0.00000 0.00000 -0.00252 -0.00320 2.06600 A27 1.03199 -0.00036 0.00000 -0.04526 -0.04569 0.98630 A28 1.57148 0.00020 0.00000 0.00042 0.00038 1.57185 A29 2.10622 0.00042 0.00000 0.04071 0.04062 2.14684 A30 1.48577 0.00041 0.00000 0.01552 0.01569 1.50146 A31 2.07996 -0.00005 0.00000 -0.00176 -0.00238 2.07759 A32 2.09077 -0.00047 0.00000 -0.01366 -0.01428 2.07649 A33 1.99631 -0.00006 0.00000 -0.01489 -0.01568 1.98063 A34 1.03059 -0.00036 0.00000 -0.03856 -0.03841 0.99218 D1 0.26148 0.00113 0.00000 0.06650 0.06630 0.32778 D2 3.10102 0.00004 0.00000 0.00177 0.00160 3.10262 D3 2.87611 -0.00040 0.00000 -0.00745 -0.00717 2.86894 D4 -0.56755 -0.00149 0.00000 -0.07219 -0.07186 -0.63940 D5 -1.20836 0.00020 0.00000 0.04138 0.04127 -1.16709 D6 1.63118 -0.00089 0.00000 -0.02335 -0.02342 1.60775 D7 1.84534 0.00076 0.00000 0.03752 0.03679 1.88212 D8 -1.79652 -0.00080 0.00000 -0.03158 -0.03154 -1.82806 D9 -0.06770 0.00004 0.00000 0.00764 0.00757 -0.06013 D10 -2.03130 -0.00015 0.00000 -0.00995 -0.01007 -2.04137 D11 2.16203 0.00031 0.00000 -0.00457 -0.00433 2.15770 D12 0.14866 -0.00005 0.00000 -0.01517 -0.01515 0.13351 D13 0.57135 0.00104 0.00000 0.04925 0.04913 0.62048 D14 -3.09982 -0.00011 0.00000 -0.00348 -0.00346 -3.10327 D15 -1.62812 0.00055 0.00000 0.01096 0.01104 -1.61708 D16 -2.87229 -0.00007 0.00000 -0.01535 -0.01540 -2.88769 D17 -0.26027 -0.00122 0.00000 -0.06808 -0.06799 -0.32826 D18 1.21143 -0.00056 0.00000 -0.05364 -0.05349 1.15793 D19 -2.03123 -0.00016 0.00000 -0.00884 -0.00912 -2.04035 D20 2.16225 0.00031 0.00000 -0.00320 -0.00296 2.15929 D21 0.14837 -0.00005 0.00000 -0.01467 -0.01467 0.13370 D22 -1.84660 -0.00047 0.00000 -0.02357 -0.02377 -1.87038 D23 1.79728 0.00074 0.00000 0.02702 0.02672 1.82400 D24 0.06382 0.00010 0.00000 0.00140 0.00134 0.06515 D25 2.03368 0.00002 0.00000 0.00910 0.00930 2.04298 D26 -0.14024 -0.00024 0.00000 -0.00461 -0.00453 -0.14477 D27 -2.15707 -0.00049 0.00000 -0.00440 -0.00456 -2.16163 D28 2.03395 0.00000 0.00000 0.00952 0.00975 2.04370 D29 -0.13990 -0.00026 0.00000 -0.00527 -0.00525 -0.14516 D30 -2.15645 -0.00051 0.00000 -0.00500 -0.00529 -2.16174 D31 -1.21302 0.00029 0.00000 0.04702 0.04694 -1.16608 D32 1.62865 -0.00080 0.00000 -0.02122 -0.02125 1.60740 D33 0.25941 0.00115 0.00000 0.07391 0.07367 0.33308 D34 3.10108 0.00005 0.00000 0.00567 0.00548 3.10656 D35 2.87528 -0.00042 0.00000 -0.00924 -0.00886 2.86642 D36 -0.56624 -0.00152 0.00000 -0.07749 -0.07705 -0.64329 D37 -0.06746 0.00004 0.00000 0.00722 0.00715 -0.06031 D38 1.84369 0.00084 0.00000 0.04224 0.04134 1.88503 D39 -1.79697 -0.00076 0.00000 -0.03544 -0.03538 -1.83235 D40 -1.62591 0.00048 0.00000 0.00814 0.00823 -1.61768 D41 0.56940 0.00111 0.00000 0.05716 0.05707 0.62647 D42 -3.09908 -0.00014 0.00000 -0.01076 -0.01070 -3.10978 D43 1.21569 -0.00063 0.00000 -0.05993 -0.05976 1.15593 D44 -2.87219 -0.00001 0.00000 -0.01091 -0.01093 -2.88311 D45 -0.25748 -0.00125 0.00000 -0.07883 -0.07869 -0.33618 D46 0.06353 0.00011 0.00000 0.00201 0.00201 0.06554 D47 -1.84577 -0.00046 0.00000 -0.02974 -0.02993 -1.87570 D48 1.79546 0.00083 0.00000 0.03458 0.03417 1.82963 Item Value Threshold Converged? Maximum Force 0.003159 0.000450 NO RMS Force 0.000960 0.000300 NO Maximum Displacement 0.075127 0.001800 NO RMS Displacement 0.019345 0.001200 NO Predicted change in Energy=-1.120118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.901164 -2.074685 -0.292436 2 6 0 -3.520770 -0.849767 -0.092071 3 1 0 -2.935057 -2.816786 0.485582 4 1 0 -2.905137 -2.484519 -1.284418 5 1 0 -3.748295 -0.551777 0.916140 6 6 0 -3.446057 0.136905 -1.069953 7 1 0 -3.456047 -0.150291 -2.106866 8 1 0 -3.902324 1.092984 -0.882189 9 6 0 -0.966840 -1.586183 -0.248499 10 6 0 -0.886659 -0.593402 -1.213928 11 1 0 -0.513732 -2.543389 -0.437326 12 1 0 -0.933925 -1.286306 0.780996 13 1 0 -0.660302 -0.880423 -2.225465 14 6 0 -1.504966 0.634097 -0.997551 15 1 0 -1.520863 1.041948 -0.003849 16 1 0 -1.459154 1.383723 -1.767945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387257 0.000000 3 H 1.075720 2.132112 0.000000 4 H 1.073317 2.114973 1.801165 0.000000 5 H 2.120739 1.075665 2.444790 3.047763 0.000000 6 C 2.406776 1.391171 3.377143 2.685229 2.123722 7 H 2.702471 2.133743 3.755318 2.535458 3.063522 8 H 3.374057 2.131702 4.253552 3.735599 2.441916 9 C 1.995538 2.662582 2.434571 2.374265 3.187926 10 C 2.664878 2.874514 3.468098 2.766866 3.567616 11 H 2.437315 3.468405 2.605632 2.537686 4.032466 12 H 2.375674 2.764884 2.536567 3.096341 2.911782 13 H 3.191289 3.568556 4.034079 2.915130 4.417397 14 C 3.127948 2.661807 4.019134 3.430531 3.178213 15 H 3.420806 2.754270 4.138758 3.999006 2.889255 16 H 4.027047 3.470922 4.990085 4.157880 4.023760 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.075882 1.801314 0.000000 9 C 3.128952 3.422202 4.024496 0.000000 10 C 2.665445 2.755982 3.471049 1.387119 0.000000 11 H 4.022776 4.143851 4.990358 1.075735 2.131815 12 H 3.429628 3.998922 4.151939 1.072786 2.112361 13 H 3.182860 2.891946 4.026095 2.121429 1.075559 14 C 2.005063 2.377511 2.443606 2.404227 1.391358 15 H 2.379507 3.096619 2.538788 2.697012 2.130933 16 H 2.447353 2.540797 2.614990 3.372156 2.131598 11 12 13 14 15 11 H 0.000000 12 H 1.800314 0.000000 13 H 2.446300 3.046050 0.000000 14 C 3.375325 2.679042 2.124854 0.000000 15 H 3.749248 2.526112 3.061316 1.074262 0.000000 16 H 4.252832 3.728541 2.444146 1.075892 1.797958 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.961676 1.207762 0.250416 2 6 0 -1.409709 0.005231 -0.276527 3 1 0 -1.278288 2.131913 -0.200000 4 1 0 -0.816362 1.269106 1.312080 5 1 0 -1.799207 0.000952 -1.279187 6 6 0 -0.972343 -1.198942 0.265723 7 1 0 -0.803905 -1.266281 1.326319 8 1 0 -1.302432 -2.121516 -0.178597 9 6 0 0.969989 1.199255 -0.250354 10 6 0 1.410904 -0.005379 0.277422 11 1 0 1.297086 2.121831 0.195816 12 1 0 0.827236 1.257613 -1.311997 13 1 0 1.801715 -0.012528 1.279441 14 6 0 0.961083 -1.204908 -0.265412 15 1 0 0.795936 -1.268272 -1.325012 16 1 0 1.288724 -2.130935 0.173530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6114310 4.0771143 2.4944485 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4409945925 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619118534 A.U. after 11 cycles Convg = 0.9098D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014774 -0.002543738 -0.001473416 2 6 -0.001196474 0.003409765 -0.000571149 3 1 -0.000477214 0.000054697 0.000243834 4 1 0.000376639 -0.001572818 -0.000474409 5 1 -0.000427559 0.000293953 -0.000068861 6 6 -0.000926963 -0.000505788 0.000209290 7 1 -0.000962087 -0.000377136 0.001557051 8 1 -0.000182563 0.000116472 0.000111359 9 6 0.001743625 -0.001066161 0.002460500 10 6 -0.001206999 0.003244012 -0.001755126 11 1 0.000179283 -0.000070427 -0.000328723 12 1 -0.000001746 -0.001084653 0.001875797 13 1 0.000250287 0.000436805 -0.000229350 14 6 0.002349557 0.000099540 -0.001253049 15 1 0.000778496 -0.000401521 0.000173541 16 1 -0.000281507 -0.000033004 -0.000477288 ------------------------------------------------------------------- Cartesian Forces: Max 0.003409765 RMS 0.001197093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004033979 RMS 0.000749907 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06739 0.00776 0.01098 0.01271 0.01305 Eigenvalues --- 0.01754 0.01981 0.02414 0.02700 0.03276 Eigenvalues --- 0.03595 0.03874 0.04262 0.04473 0.04751 Eigenvalues --- 0.04915 0.06255 0.06664 0.07195 0.07939 Eigenvalues --- 0.08139 0.08653 0.10279 0.13683 0.14017 Eigenvalues --- 0.14429 0.17959 0.18510 0.20021 0.23858 Eigenvalues --- 0.34756 0.34956 0.35377 0.38145 0.39074 Eigenvalues --- 0.40102 0.40169 0.40275 0.40336 0.41616 Eigenvalues --- 0.50588 0.55364 Eigenvectors required to have negative eigenvalues: A20 A27 A6 A10 A15 1 0.21473 -0.21377 0.21309 -0.21192 -0.19062 A17 A34 A29 D38 D7 1 0.18777 0.18601 -0.18529 0.17776 0.17506 RFO step: Lambda0=3.946002315D-05 Lambda=-6.62434574D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02119341 RMS(Int)= 0.00044718 Iteration 2 RMS(Cart)= 0.00038234 RMS(Int)= 0.00020127 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00020127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62154 0.00372 0.00000 0.01392 0.01395 2.63549 R2 2.03282 0.00015 0.00000 0.00118 0.00118 2.03400 R3 2.02828 0.00030 0.00000 0.00523 0.00526 2.03353 R4 4.48937 0.00127 0.00000 0.01513 0.01530 4.50467 R5 2.03271 0.00011 0.00000 0.00021 0.00021 2.03292 R6 2.62893 -0.00104 0.00000 -0.00950 -0.00955 2.61938 R7 4.48671 0.00115 0.00000 0.03330 0.03325 4.51996 R8 2.03334 -0.00087 0.00000 -0.00966 -0.00964 2.02370 R9 2.03312 0.00020 0.00000 0.00034 0.00034 2.03346 R10 4.49662 0.00083 0.00000 -0.00103 -0.00112 4.49549 R11 4.49285 0.00047 0.00000 0.01936 0.01934 4.51218 R12 2.62127 0.00403 0.00000 0.01614 0.01619 2.63746 R13 2.03284 0.00020 0.00000 0.00132 0.00132 2.03417 R14 2.02727 0.00067 0.00000 0.00896 0.00895 2.03622 R15 2.03251 0.00015 0.00000 0.00076 0.00076 2.03327 R16 2.62929 -0.00109 0.00000 -0.00910 -0.00913 2.62016 R17 2.03006 0.00020 0.00000 0.00191 0.00187 2.03193 R18 2.03314 0.00031 0.00000 0.00053 0.00053 2.03367 A1 2.08358 -0.00025 0.00000 -0.01542 -0.01530 2.06827 A2 2.05894 0.00049 0.00000 0.02206 0.02200 2.08094 A3 1.58237 -0.00023 0.00000 -0.00895 -0.00896 1.57341 A4 1.98768 -0.00002 0.00000 -0.01096 -0.01098 1.97670 A5 1.49896 -0.00008 0.00000 0.00576 0.00583 1.50480 A6 2.15003 -0.00018 0.00000 0.00455 0.00438 2.15441 A7 2.06515 0.00001 0.00000 -0.00215 -0.00199 2.06316 A8 2.09524 0.00019 0.00000 -0.00422 -0.00466 2.09058 A9 2.06431 -0.00016 0.00000 0.00056 0.00063 2.06494 A10 0.98754 0.00023 0.00000 -0.00227 -0.00232 0.98522 A11 2.08012 -0.00073 0.00000 -0.03726 -0.03769 2.04243 A12 2.07695 0.00016 0.00000 0.00562 0.00521 2.08216 A13 1.56907 0.00092 0.00000 0.02266 0.02264 1.59172 A14 1.98388 0.00023 0.00000 0.00295 0.00234 1.98622 A15 2.14217 -0.00053 0.00000 0.02631 0.02677 2.16894 A16 1.49766 0.00031 0.00000 0.00693 0.00678 1.50444 A17 0.99403 0.00078 0.00000 -0.01953 -0.01991 0.97412 A18 1.58512 -0.00055 0.00000 -0.01930 -0.01935 1.56576 A19 1.50134 -0.00008 0.00000 0.00267 0.00256 1.50390 A20 2.15258 -0.00031 0.00000 -0.01103 -0.01092 2.14166 A21 2.08327 -0.00024 0.00000 -0.01502 -0.01507 2.06820 A22 2.05564 0.00077 0.00000 0.03625 0.03619 2.09184 A23 1.98696 -0.00006 0.00000 -0.00921 -0.00923 1.97774 A24 2.06660 -0.00014 0.00000 -0.00789 -0.00780 2.05880 A25 2.09151 0.00053 0.00000 0.00935 0.00898 2.10049 A26 2.06600 -0.00035 0.00000 -0.00463 -0.00443 2.06157 A27 0.98630 0.00020 0.00000 0.00601 0.00584 0.99214 A28 1.57185 0.00071 0.00000 0.01457 0.01451 1.58636 A29 2.14684 -0.00090 0.00000 0.00478 0.00481 2.15165 A30 1.50146 0.00028 0.00000 -0.00384 -0.00379 1.49766 A31 2.07759 -0.00051 0.00000 -0.02545 -0.02552 2.05207 A32 2.07649 0.00014 0.00000 0.00697 0.00712 2.08361 A33 1.98063 0.00037 0.00000 0.01174 0.01164 1.99227 A34 0.99218 0.00068 0.00000 -0.00990 -0.01010 0.98208 D1 0.32778 0.00021 0.00000 0.03378 0.03379 0.36157 D2 3.10262 0.00029 0.00000 0.01639 0.01630 3.11892 D3 2.86894 0.00058 0.00000 0.02264 0.02262 2.89156 D4 -0.63940 0.00067 0.00000 0.00525 0.00512 -0.63428 D5 -1.16709 0.00042 0.00000 0.03173 0.03156 -1.13553 D6 1.60775 0.00050 0.00000 0.01434 0.01407 1.62182 D7 1.88212 -0.00035 0.00000 -0.00180 -0.00181 1.88032 D8 -1.82806 -0.00009 0.00000 -0.01464 -0.01464 -1.84270 D9 -0.06013 -0.00032 0.00000 -0.01261 -0.01268 -0.07281 D10 -2.04137 0.00035 0.00000 0.00459 0.00482 -2.03656 D11 2.15770 0.00058 0.00000 0.01953 0.01967 2.17736 D12 0.13351 0.00071 0.00000 0.02781 0.02795 0.16146 D13 0.62048 0.00057 0.00000 0.04416 0.04387 0.66435 D14 -3.10327 0.00003 0.00000 -0.00815 -0.00792 -3.11120 D15 -1.61708 0.00089 0.00000 0.01212 0.01232 -1.60476 D16 -2.88769 0.00069 0.00000 0.02622 0.02581 -2.86187 D17 -0.32826 0.00015 0.00000 -0.02609 -0.02598 -0.35424 D18 1.15793 0.00101 0.00000 -0.00582 -0.00574 1.15220 D19 -2.04035 0.00030 0.00000 0.00084 0.00081 -2.03953 D20 2.15929 0.00049 0.00000 0.01458 0.01455 2.17384 D21 0.13370 0.00070 0.00000 0.02667 0.02660 0.16030 D22 -1.87038 -0.00035 0.00000 -0.02738 -0.02643 -1.89681 D23 1.82400 0.00016 0.00000 0.02052 0.02072 1.84472 D24 0.06515 -0.00012 0.00000 -0.00575 -0.00574 0.05941 D25 2.04298 -0.00019 0.00000 -0.00438 -0.00428 2.03870 D26 -0.14477 0.00025 0.00000 0.01326 0.01324 -0.13153 D27 -2.16163 -0.00012 0.00000 -0.00096 -0.00093 -2.16256 D28 2.04370 -0.00022 0.00000 -0.00365 -0.00391 2.03980 D29 -0.14516 0.00029 0.00000 0.01507 0.01493 -0.13023 D30 -2.16174 -0.00015 0.00000 0.00233 0.00224 -2.15951 D31 -1.16608 0.00041 0.00000 0.02046 0.02038 -1.14569 D32 1.60740 0.00043 0.00000 0.00991 0.00974 1.61714 D33 0.33308 0.00001 0.00000 0.01305 0.01315 0.34623 D34 3.10656 0.00004 0.00000 0.00250 0.00250 3.10906 D35 2.86642 0.00082 0.00000 0.03105 0.03133 2.89775 D36 -0.64329 0.00084 0.00000 0.02050 0.02068 -0.62260 D37 -0.06031 -0.00031 0.00000 -0.01159 -0.01148 -0.07179 D38 1.88503 -0.00066 0.00000 -0.01562 -0.01594 1.86909 D39 -1.83235 0.00003 0.00000 -0.00168 -0.00168 -1.83403 D40 -1.61768 0.00108 0.00000 0.01803 0.01835 -1.59933 D41 0.62647 0.00026 0.00000 0.02294 0.02304 0.64950 D42 -3.10978 0.00038 0.00000 0.01463 0.01483 -3.09495 D43 1.15593 0.00115 0.00000 0.00680 0.00699 1.16292 D44 -2.88311 0.00032 0.00000 0.01171 0.01168 -2.87144 D45 -0.33618 0.00045 0.00000 0.00340 0.00347 -0.33270 D46 0.06554 -0.00017 0.00000 -0.00747 -0.00736 0.05818 D47 -1.87570 0.00003 0.00000 -0.00962 -0.00925 -1.88495 D48 1.82963 -0.00003 0.00000 -0.00106 -0.00083 1.82880 Item Value Threshold Converged? Maximum Force 0.004034 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.063606 0.001800 NO RMS Displacement 0.021235 0.001200 NO Predicted change in Energy=-3.204419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.902353 -2.076524 -0.314311 2 6 0 -3.522216 -0.846724 -0.094354 3 1 0 -2.962741 -2.827025 0.454860 4 1 0 -2.888270 -2.487463 -1.308755 5 1 0 -3.736423 -0.559423 0.919974 6 6 0 -3.438167 0.148326 -1.055669 7 1 0 -3.489144 -0.159341 -2.080150 8 1 0 -3.895303 1.103800 -0.865919 9 6 0 -0.958880 -1.577307 -0.227061 10 6 0 -0.884715 -0.587214 -1.207956 11 1 0 -0.491560 -2.527597 -0.420116 12 1 0 -0.950983 -1.301956 0.814655 13 1 0 -0.664876 -0.891525 -2.216300 14 6 0 -1.505865 0.637388 -1.015654 15 1 0 -1.494337 1.050941 -0.023179 16 1 0 -1.475459 1.373774 -1.799843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394640 0.000000 3 H 1.076347 2.129845 0.000000 4 H 1.076098 2.137447 1.797550 0.000000 5 H 2.126201 1.075774 2.440683 3.066584 0.000000 6 C 2.405550 1.386115 3.370526 2.704408 2.119678 7 H 2.671723 2.101660 3.717515 2.525124 3.036768 8 H 3.377082 2.130504 4.250355 3.755980 2.445602 9 C 2.008461 2.668718 2.458103 2.391860 3.172779 10 C 2.662237 2.874694 3.478491 2.763212 3.558244 11 H 2.454910 3.480853 2.638556 2.556465 4.024760 12 H 2.383771 2.764919 2.549992 3.109241 2.884637 13 H 3.166716 3.559362 4.020130 2.883425 4.402376 14 C 3.131673 2.667780 4.035722 3.429525 3.186597 15 H 3.442137 2.778218 4.174129 4.014481 2.917150 16 H 4.018382 3.468215 4.994237 4.140816 4.030709 6 7 8 9 10 6 C 0.000000 7 H 1.070896 0.000000 8 H 1.076061 1.798568 0.000000 9 C 3.132295 3.441919 4.027288 0.000000 10 C 2.661640 2.779721 3.469892 1.395686 0.000000 11 H 4.030756 4.165317 4.997124 1.076434 2.130810 12 H 3.433296 4.015934 4.157044 1.077521 2.146206 13 H 3.181116 2.920808 4.029951 2.124573 1.075961 14 C 1.993633 2.387744 2.439133 2.413699 1.386527 15 H 2.378913 3.110493 2.545121 2.689976 2.111608 16 H 2.430584 2.546358 2.607823 3.383693 2.131850 11 12 13 14 15 11 H 0.000000 12 H 1.799423 0.000000 13 H 2.435785 3.071970 0.000000 14 C 3.376479 2.723780 2.118110 0.000000 15 H 3.737521 2.556037 3.044825 1.075251 0.000000 16 H 4.253517 3.777593 2.441733 1.076170 1.805855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.955391 1.209860 0.269064 2 6 0 -1.410959 0.011469 -0.279878 3 1 0 -1.290374 2.134925 -0.167472 4 1 0 -0.796472 1.274340 1.331408 5 1 0 -1.786300 0.024126 -1.287969 6 6 0 -0.975240 -1.195480 0.244277 7 1 0 -0.856964 -1.249944 1.307227 8 1 0 -1.309523 -2.115236 -0.203173 9 6 0 0.979704 1.197497 -0.268682 10 6 0 1.409222 -0.013272 0.276748 11 1 0 1.325312 2.113618 0.178518 12 1 0 0.811249 1.277964 -1.329907 13 1 0 1.786131 -0.007105 1.284515 14 6 0 0.957411 -1.215979 -0.244614 15 1 0 0.824037 -1.277962 -1.309759 16 1 0 1.264422 -2.139305 0.215121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5982804 4.0729226 2.4900625 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2262780529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.618828009 A.U. after 12 cycles Convg = 0.3973D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003932235 0.000993008 0.001816952 2 6 0.003898861 -0.005108500 0.002949245 3 1 0.001315046 0.000061275 0.000416712 4 1 -0.000416941 0.001577328 0.000766453 5 1 -0.000797169 -0.000912086 0.000204544 6 6 -0.003920553 0.001010664 -0.001813282 7 1 0.001507543 0.001771891 -0.004021850 8 1 0.000441215 0.000152030 0.000388877 9 6 0.000763531 0.002059639 -0.002535159 10 6 0.000720230 -0.006482313 0.002175229 11 1 -0.000715818 -0.000319195 -0.000123371 12 1 0.000764451 0.001393164 -0.003027265 13 1 0.001049678 -0.000358742 0.000347195 14 6 -0.000136714 0.002671550 0.003156609 15 1 -0.001222885 0.001648159 -0.001001075 16 1 0.000681761 -0.000157871 0.000300186 ------------------------------------------------------------------- Cartesian Forces: Max 0.006482313 RMS 0.002107302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005118898 RMS 0.001199274 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07119 0.00618 0.00971 0.01275 0.01303 Eigenvalues --- 0.01725 0.02119 0.02415 0.02716 0.03352 Eigenvalues --- 0.03696 0.03826 0.04279 0.04415 0.04867 Eigenvalues --- 0.06206 0.06609 0.06984 0.07781 0.08132 Eigenvalues --- 0.08291 0.09049 0.10262 0.13611 0.13954 Eigenvalues --- 0.14393 0.17949 0.18560 0.20017 0.23927 Eigenvalues --- 0.34948 0.35349 0.37238 0.38189 0.39074 Eigenvalues --- 0.40103 0.40168 0.40276 0.40396 0.41669 Eigenvalues --- 0.50578 0.55354 Eigenvectors required to have negative eigenvalues: A15 A17 A20 A27 R7 1 -0.21821 0.21035 0.20549 -0.20097 -0.20037 A34 A29 A6 A10 D22 1 0.19756 -0.19222 0.19182 -0.19131 0.18289 RFO step: Lambda0=4.435578828D-05 Lambda=-9.15169298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01405075 RMS(Int)= 0.00024332 Iteration 2 RMS(Cart)= 0.00019036 RMS(Int)= 0.00011841 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63549 -0.00347 0.00000 -0.00757 -0.00752 2.62797 R2 2.03400 0.00018 0.00000 -0.00050 -0.00050 2.03350 R3 2.03353 -0.00031 0.00000 -0.00321 -0.00316 2.03037 R4 4.50467 -0.00047 0.00000 -0.00499 -0.00491 4.49976 R5 2.03292 0.00011 0.00000 0.00008 0.00008 2.03300 R6 2.61938 0.00512 0.00000 0.00641 0.00638 2.62576 R7 4.51996 -0.00022 0.00000 -0.02301 -0.02308 4.49688 R8 2.02370 0.00199 0.00000 0.00601 0.00600 2.02970 R9 2.03346 0.00002 0.00000 0.00000 0.00000 2.03346 R10 4.49549 0.00063 0.00000 0.00445 0.00445 4.49994 R11 4.51218 0.00141 0.00000 -0.01724 -0.01723 4.49495 R12 2.63746 -0.00467 0.00000 -0.00956 -0.00953 2.62793 R13 2.03417 -0.00001 0.00000 -0.00061 -0.00061 2.03356 R14 2.03622 -0.00130 0.00000 -0.00713 -0.00712 2.02910 R15 2.03327 -0.00001 0.00000 -0.00038 -0.00038 2.03290 R16 2.62016 0.00424 0.00000 0.00550 0.00545 2.62561 R17 2.03193 -0.00080 0.00000 -0.00335 -0.00341 2.02852 R18 2.03367 -0.00031 0.00000 -0.00015 -0.00015 2.03352 A1 2.06827 0.00037 0.00000 0.00928 0.00923 2.07751 A2 2.08094 -0.00053 0.00000 -0.00740 -0.00747 2.07347 A3 1.57341 0.00069 0.00000 0.00225 0.00221 1.57562 A4 1.97670 0.00030 0.00000 0.01066 0.01055 1.98725 A5 1.50480 0.00025 0.00000 -0.00781 -0.00772 1.49708 A6 2.15441 -0.00101 0.00000 -0.01277 -0.01285 2.14155 A7 2.06316 -0.00028 0.00000 0.00103 0.00095 2.06410 A8 2.09058 0.00037 0.00000 0.01029 0.01006 2.10064 A9 2.06494 0.00000 0.00000 -0.00081 -0.00097 2.06397 A10 0.98522 0.00083 0.00000 0.00982 0.00986 0.99508 A11 2.04243 0.00182 0.00000 0.02908 0.02870 2.07113 A12 2.08216 -0.00031 0.00000 -0.00276 -0.00312 2.07904 A13 1.59172 -0.00130 0.00000 -0.01608 -0.01598 1.57574 A14 1.98622 -0.00019 0.00000 0.00182 0.00137 1.98759 A15 2.16894 -0.00090 0.00000 -0.02529 -0.02501 2.14393 A16 1.50444 -0.00020 0.00000 -0.00828 -0.00841 1.49602 A17 0.97412 0.00021 0.00000 0.01876 0.01853 0.99265 A18 1.56576 0.00177 0.00000 0.01184 0.01175 1.57752 A19 1.50390 0.00000 0.00000 -0.00476 -0.00476 1.49915 A20 2.14166 -0.00061 0.00000 0.00271 0.00273 2.14440 A21 2.06820 0.00037 0.00000 0.00875 0.00873 2.07693 A22 2.09184 -0.00143 0.00000 -0.02059 -0.02053 2.07131 A23 1.97774 0.00050 0.00000 0.00843 0.00844 1.98617 A24 2.05880 0.00011 0.00000 0.00609 0.00607 2.06486 A25 2.10049 -0.00026 0.00000 -0.00307 -0.00324 2.09725 A26 2.06157 0.00028 0.00000 0.00344 0.00345 2.06502 A27 0.99214 0.00089 0.00000 0.00162 0.00159 0.99373 A28 1.58636 -0.00060 0.00000 -0.00722 -0.00719 1.57917 A29 2.15165 0.00020 0.00000 -0.00334 -0.00337 2.14828 A30 1.49766 -0.00026 0.00000 0.00091 0.00091 1.49857 A31 2.05207 0.00095 0.00000 0.01557 0.01554 2.06761 A32 2.08361 -0.00028 0.00000 -0.00502 -0.00496 2.07866 A33 1.99227 -0.00038 0.00000 -0.00650 -0.00654 1.98574 A34 0.98208 0.00037 0.00000 0.00841 0.00829 0.99037 D1 0.36157 -0.00115 0.00000 -0.04315 -0.04319 0.31839 D2 3.11892 -0.00089 0.00000 -0.01340 -0.01345 3.10547 D3 2.89156 -0.00080 0.00000 -0.01758 -0.01765 2.87391 D4 -0.63428 -0.00054 0.00000 0.01217 0.01209 -0.62219 D5 -1.13553 -0.00179 0.00000 -0.03513 -0.03523 -1.17076 D6 1.62182 -0.00153 0.00000 -0.00538 -0.00549 1.61633 D7 1.88032 0.00004 0.00000 -0.00883 -0.00876 1.87156 D8 -1.84270 0.00042 0.00000 0.01544 0.01549 -1.82720 D9 -0.07281 0.00040 0.00000 0.00587 0.00582 -0.06699 D10 -2.03656 -0.00019 0.00000 0.00140 0.00144 -2.03512 D11 2.17736 -0.00050 0.00000 -0.00800 -0.00792 2.16944 D12 0.16146 -0.00080 0.00000 -0.01247 -0.01241 0.14904 D13 0.66435 -0.00192 0.00000 -0.03911 -0.03931 0.62504 D14 -3.11120 0.00019 0.00000 0.00775 0.00782 -3.10338 D15 -1.60476 -0.00077 0.00000 -0.01072 -0.01068 -1.61544 D16 -2.86187 -0.00172 0.00000 -0.00893 -0.00916 -2.87103 D17 -0.35424 0.00039 0.00000 0.03794 0.03798 -0.31626 D18 1.15220 -0.00057 0.00000 0.01946 0.01948 1.17168 D19 -2.03953 -0.00005 0.00000 0.00466 0.00460 -2.03493 D20 2.17384 -0.00029 0.00000 -0.00338 -0.00340 2.17044 D21 0.16030 -0.00075 0.00000 -0.01097 -0.01102 0.14928 D22 -1.89681 0.00140 0.00000 0.02281 0.02331 -1.87350 D23 1.84472 -0.00050 0.00000 -0.01919 -0.01918 1.82554 D24 0.05941 0.00046 0.00000 0.00572 0.00569 0.06510 D25 2.03870 -0.00026 0.00000 -0.00133 -0.00121 2.03749 D26 -0.13153 -0.00110 0.00000 -0.01338 -0.01334 -0.14488 D27 -2.16256 -0.00048 0.00000 -0.00295 -0.00295 -2.16551 D28 2.03980 -0.00035 0.00000 -0.00229 -0.00242 2.03738 D29 -0.13023 -0.00118 0.00000 -0.01492 -0.01500 -0.14523 D30 -2.15951 -0.00058 0.00000 -0.00681 -0.00686 -2.16637 D31 -1.14569 -0.00160 0.00000 -0.02099 -0.02103 -1.16673 D32 1.61714 -0.00116 0.00000 -0.00139 -0.00145 1.61569 D33 0.34623 -0.00065 0.00000 -0.02038 -0.02037 0.32586 D34 3.10906 -0.00022 0.00000 -0.00078 -0.00078 3.10828 D35 2.89775 -0.00149 0.00000 -0.02375 -0.02366 2.87409 D36 -0.62260 -0.00106 0.00000 -0.00415 -0.00408 -0.62668 D37 -0.07179 0.00034 0.00000 0.00452 0.00457 -0.06722 D38 1.86909 0.00111 0.00000 0.00550 0.00543 1.87452 D39 -1.83403 0.00032 0.00000 0.00304 0.00304 -1.83100 D40 -1.59933 -0.00138 0.00000 -0.01681 -0.01669 -1.61602 D41 0.64950 -0.00113 0.00000 -0.01892 -0.01889 0.63062 D42 -3.09495 -0.00075 0.00000 -0.01392 -0.01385 -3.10880 D43 1.16292 -0.00099 0.00000 0.00338 0.00345 1.16637 D44 -2.87144 -0.00073 0.00000 0.00127 0.00125 -2.87018 D45 -0.33270 -0.00036 0.00000 0.00627 0.00628 -0.32642 D46 0.05818 0.00057 0.00000 0.00716 0.00724 0.06542 D47 -1.88495 0.00041 0.00000 0.00620 0.00634 -1.87862 D48 1.82880 0.00005 0.00000 0.00146 0.00154 1.83035 Item Value Threshold Converged? Maximum Force 0.005119 0.000450 NO RMS Force 0.001199 0.000300 NO Maximum Displacement 0.048544 0.001800 NO RMS Displacement 0.014017 0.001200 NO Predicted change in Energy=-4.430259D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.906006 -2.079184 -0.298971 2 6 0 -3.520154 -0.848503 -0.093598 3 1 0 -2.947063 -2.819871 0.480548 4 1 0 -2.893258 -2.492232 -1.290748 5 1 0 -3.753037 -0.557460 0.915582 6 6 0 -3.447511 0.143232 -1.064099 7 1 0 -3.468401 -0.145509 -2.098422 8 1 0 -3.899547 1.100207 -0.869755 9 6 0 -0.960791 -1.583300 -0.240920 10 6 0 -0.887539 -0.591666 -1.213126 11 1 0 -0.502206 -2.537575 -0.433476 12 1 0 -0.941059 -1.293804 0.792882 13 1 0 -0.656428 -0.883002 -2.222569 14 6 0 -1.504999 0.635714 -1.006363 15 1 0 -1.509903 1.045274 -0.014133 16 1 0 -1.463391 1.379809 -1.782611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390659 0.000000 3 H 1.076082 2.131753 0.000000 4 H 1.074427 2.127913 1.802147 0.000000 5 H 2.123262 1.075818 2.440768 3.057851 0.000000 6 C 2.412008 1.389491 3.378811 2.702635 2.122133 7 H 2.700632 2.125134 3.751679 2.547594 3.055313 8 H 3.379563 2.131626 4.254122 3.754393 2.440646 9 C 2.008266 2.666828 2.448449 2.379648 3.191627 10 C 2.668820 2.872276 3.474920 2.764251 3.569824 11 H 2.450809 3.475125 2.625349 2.540492 4.038405 12 H 2.381172 2.763308 2.539780 3.096583 2.909377 13 H 3.192441 3.568562 4.037983 2.908834 4.420741 14 C 3.135905 2.663999 4.028836 3.433975 3.189234 15 H 3.434017 2.762935 4.153249 4.007164 2.909428 16 H 4.030752 3.471082 4.996047 4.156819 4.034319 6 7 8 9 10 6 C 0.000000 7 H 1.074073 0.000000 8 H 1.076061 1.802032 0.000000 9 C 3.137246 3.435937 4.029011 0.000000 10 C 2.667535 2.764717 3.471675 1.390643 0.000000 11 H 4.032274 4.158406 4.996571 1.076113 2.131408 12 H 3.434495 4.008202 4.153107 1.073753 2.126013 13 H 3.191450 2.909725 4.034978 2.123672 1.075762 14 C 2.004801 2.378624 2.443006 2.409582 1.389413 15 H 2.381267 3.098054 2.538799 2.694876 2.122379 16 H 2.445836 2.538975 2.616551 3.377785 2.131345 11 12 13 14 15 11 H 0.000000 12 H 1.800976 0.000000 13 H 2.441772 3.056586 0.000000 14 C 3.376915 2.697842 2.122670 0.000000 15 H 3.745412 2.538926 3.053499 1.073444 0.000000 16 H 4.253227 3.748894 2.442349 1.076090 1.800442 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.963388 1.211823 0.258391 2 6 0 -1.408543 0.007832 -0.276564 3 1 0 -1.284707 2.134340 -0.192905 4 1 0 -0.803110 1.279351 1.318648 5 1 0 -1.803794 0.010116 -1.277142 6 6 0 -0.976937 -1.200147 0.257466 7 1 0 -0.820701 -1.268181 1.317935 8 1 0 -1.305881 -2.119729 -0.194277 9 6 0 0.977239 1.199336 -0.258274 10 6 0 1.409781 -0.008960 0.277277 11 1 0 1.312536 2.118434 0.189894 12 1 0 0.820113 1.266255 -1.318358 13 1 0 1.803333 -0.011445 1.278463 14 6 0 0.960622 -1.210188 -0.257304 15 1 0 0.807270 -1.272638 -1.317901 16 1 0 1.282301 -2.134686 0.189684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5962218 4.0673189 2.4859667 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1638269354 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619266262 A.U. after 12 cycles Convg = 0.3405D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000820831 0.000861416 -0.000178321 2 6 -0.000890486 -0.001416244 0.000119372 3 1 -0.000060664 0.000055350 -0.000049073 4 1 -0.000602025 -0.000220027 0.000248261 5 1 0.000057748 -0.000079327 0.000006856 6 6 -0.000003858 -0.000156503 -0.000272052 7 1 -0.000549884 0.000215197 -0.000232034 8 1 -0.000270433 -0.000213417 0.000035229 9 6 0.001238895 0.000831795 -0.000853757 10 6 0.000502720 -0.000993636 0.000488019 11 1 -0.000232893 -0.000067085 -0.000045266 12 1 0.000441062 -0.000021838 0.000418189 13 1 0.000133382 -0.000047860 0.000034477 14 6 0.001144962 0.000630789 -0.000100734 15 1 -0.000058502 0.000751674 0.000487680 16 1 -0.000029191 -0.000130284 -0.000106846 ------------------------------------------------------------------- Cartesian Forces: Max 0.001416244 RMS 0.000516662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000852995 RMS 0.000286770 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07236 0.00647 0.01060 0.01306 0.01470 Eigenvalues --- 0.01890 0.02192 0.02408 0.02974 0.03440 Eigenvalues --- 0.03704 0.03834 0.04316 0.04548 0.04890 Eigenvalues --- 0.06331 0.06678 0.07049 0.07878 0.08161 Eigenvalues --- 0.08428 0.09137 0.10321 0.13754 0.13800 Eigenvalues --- 0.14076 0.17773 0.18645 0.20109 0.24089 Eigenvalues --- 0.34961 0.35356 0.37881 0.38323 0.39074 Eigenvalues --- 0.40103 0.40169 0.40281 0.40447 0.41712 Eigenvalues --- 0.50594 0.55376 Eigenvectors required to have negative eigenvalues: A20 A27 A10 A6 A15 1 0.22914 -0.22105 -0.20980 0.20759 -0.20065 R7 D38 A17 D22 A34 1 -0.19613 0.19022 0.19013 0.18198 0.17593 RFO step: Lambda0=4.185552301D-06 Lambda=-1.02159328D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00774626 RMS(Int)= 0.00009441 Iteration 2 RMS(Cart)= 0.00007845 RMS(Int)= 0.00004952 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62797 -0.00085 0.00000 -0.00434 -0.00434 2.62362 R2 2.03350 -0.00007 0.00000 -0.00006 -0.00006 2.03344 R3 2.03037 -0.00017 0.00000 -0.00377 -0.00376 2.02662 R4 4.49976 0.00081 0.00000 -0.00238 -0.00241 4.49736 R5 2.03300 -0.00003 0.00000 -0.00038 -0.00038 2.03262 R6 2.62576 0.00052 0.00000 -0.00144 -0.00146 2.62430 R7 4.49688 0.00065 0.00000 0.01112 0.01113 4.50802 R8 2.02970 0.00000 0.00000 -0.00418 -0.00420 2.02550 R9 2.03346 -0.00007 0.00000 -0.00007 -0.00007 2.03339 R10 4.49994 0.00085 0.00000 0.00038 0.00039 4.50033 R11 4.49495 0.00074 0.00000 0.01951 0.01951 4.51446 R12 2.62793 -0.00067 0.00000 -0.00194 -0.00193 2.62601 R13 2.03356 -0.00003 0.00000 0.00009 0.00009 2.03365 R14 2.02910 0.00027 0.00000 0.00201 0.00201 2.03111 R15 2.03290 0.00001 0.00000 0.00013 0.00013 2.03303 R16 2.62561 0.00076 0.00000 0.00121 0.00122 2.62683 R17 2.02852 0.00045 0.00000 0.00431 0.00432 2.03284 R18 2.03352 -0.00001 0.00000 0.00022 0.00022 2.03374 A1 2.07751 -0.00009 0.00000 -0.00150 -0.00153 2.07598 A2 2.07347 0.00000 0.00000 -0.00292 -0.00292 2.07055 A3 1.57562 0.00043 0.00000 0.00808 0.00805 1.58367 A4 1.98725 -0.00003 0.00000 -0.00205 -0.00207 1.98518 A5 1.49708 0.00011 0.00000 -0.00375 -0.00375 1.49333 A6 2.14155 -0.00037 0.00000 0.00640 0.00639 2.14795 A7 2.06410 0.00008 0.00000 0.00299 0.00295 2.06706 A8 2.10064 -0.00026 0.00000 -0.00192 -0.00196 2.09868 A9 2.06397 0.00012 0.00000 0.00342 0.00340 2.06737 A10 0.99508 0.00045 0.00000 -0.00367 -0.00370 0.99138 A11 2.07113 0.00001 0.00000 0.00066 0.00065 2.07178 A12 2.07904 -0.00011 0.00000 -0.00313 -0.00314 2.07590 A13 1.57574 0.00032 0.00000 0.00555 0.00561 1.58134 A14 1.98759 0.00000 0.00000 -0.00216 -0.00219 1.98540 A15 2.14393 -0.00028 0.00000 0.00139 0.00132 2.14526 A16 1.49602 0.00008 0.00000 0.00005 0.00006 1.49608 A17 0.99265 0.00037 0.00000 0.00276 0.00271 0.99536 A18 1.57752 0.00020 0.00000 -0.00069 -0.00065 1.57687 A19 1.49915 0.00009 0.00000 -0.00867 -0.00866 1.49048 A20 2.14440 -0.00050 0.00000 -0.00681 -0.00683 2.13757 A21 2.07693 -0.00004 0.00000 -0.00043 -0.00047 2.07646 A22 2.07131 0.00018 0.00000 0.00872 0.00869 2.07999 A23 1.98617 -0.00003 0.00000 0.00013 0.00007 1.98624 A24 2.06486 -0.00007 0.00000 -0.00240 -0.00246 2.06240 A25 2.09725 0.00002 0.00000 0.01072 0.01068 2.10794 A26 2.06502 0.00000 0.00000 -0.00228 -0.00237 2.06265 A27 0.99373 0.00040 0.00000 0.00263 0.00262 0.99635 A28 1.57917 -0.00002 0.00000 -0.00702 -0.00698 1.57219 A29 2.14828 -0.00046 0.00000 -0.01761 -0.01751 2.13077 A30 1.49857 0.00009 0.00000 -0.00859 -0.00863 1.48994 A31 2.06761 0.00028 0.00000 0.01646 0.01631 2.08392 A32 2.07866 -0.00010 0.00000 -0.00238 -0.00257 2.07609 A33 1.98574 0.00002 0.00000 0.00360 0.00340 1.98914 A34 0.99037 0.00035 0.00000 0.01172 0.01165 1.00202 D1 0.31839 0.00009 0.00000 -0.01059 -0.01059 0.30779 D2 3.10547 -0.00007 0.00000 0.00420 0.00419 3.10967 D3 2.87391 -0.00013 0.00000 -0.02309 -0.02306 2.85085 D4 -0.62219 -0.00029 0.00000 -0.00830 -0.00827 -0.63046 D5 -1.17076 -0.00027 0.00000 -0.01085 -0.01083 -1.18159 D6 1.61633 -0.00043 0.00000 0.00394 0.00396 1.62028 D7 1.87156 0.00028 0.00000 0.00825 0.00821 1.87977 D8 -1.82720 0.00005 0.00000 -0.00344 -0.00343 -1.83064 D9 -0.06699 -0.00003 0.00000 -0.00623 -0.00626 -0.07326 D10 -2.03512 -0.00009 0.00000 0.00796 0.00791 -2.02721 D11 2.16944 0.00004 0.00000 0.00999 0.00998 2.17943 D12 0.14904 0.00008 0.00000 0.01355 0.01360 0.16264 D13 0.62504 0.00006 0.00000 0.00039 0.00040 0.62544 D14 -3.10338 -0.00011 0.00000 -0.00878 -0.00877 -3.11215 D15 -1.61544 0.00017 0.00000 -0.00550 -0.00547 -1.62090 D16 -2.87103 -0.00012 0.00000 0.01509 0.01510 -2.85593 D17 -0.31626 -0.00028 0.00000 0.00592 0.00593 -0.31033 D18 1.17168 0.00000 0.00000 0.00921 0.00923 1.18091 D19 -2.03493 -0.00008 0.00000 0.00501 0.00501 -2.02992 D20 2.17044 -0.00002 0.00000 0.00511 0.00513 2.17556 D21 0.14928 0.00007 0.00000 0.01245 0.01241 0.16169 D22 -1.87350 -0.00013 0.00000 -0.00225 -0.00225 -1.87575 D23 1.82554 0.00006 0.00000 0.00684 0.00683 1.83237 D24 0.06510 0.00010 0.00000 0.00758 0.00762 0.07272 D25 2.03749 -0.00008 0.00000 -0.01055 -0.01057 2.02691 D26 -0.14488 -0.00022 0.00000 -0.01642 -0.01649 -0.16136 D27 -2.16551 -0.00022 0.00000 -0.01415 -0.01418 -2.17969 D28 2.03738 -0.00008 0.00000 -0.00765 -0.00758 2.02979 D29 -0.14523 -0.00021 0.00000 -0.01489 -0.01482 -0.16005 D30 -2.16637 -0.00018 0.00000 -0.00922 -0.00925 -2.17562 D31 -1.16673 -0.00033 0.00000 -0.01549 -0.01554 -1.18226 D32 1.61569 -0.00047 0.00000 0.00261 0.00257 1.61826 D33 0.32586 -0.00012 0.00000 -0.02577 -0.02579 0.30007 D34 3.10828 -0.00026 0.00000 -0.00768 -0.00769 3.10059 D35 2.87409 0.00006 0.00000 -0.01054 -0.01057 2.86352 D36 -0.62668 -0.00008 0.00000 0.00755 0.00753 -0.61915 D37 -0.06722 -0.00002 0.00000 -0.00521 -0.00515 -0.07237 D38 1.87452 0.00001 0.00000 -0.00402 -0.00401 1.87051 D39 -1.83100 0.00017 0.00000 0.01008 0.01009 -1.82090 D40 -1.61602 0.00029 0.00000 -0.00013 -0.00013 -1.61615 D41 0.63062 -0.00017 0.00000 -0.01924 -0.01933 0.61129 D42 -3.10880 0.00020 0.00000 0.01353 0.01352 -3.09528 D43 1.16637 0.00013 0.00000 0.01794 0.01795 1.18432 D44 -2.87018 -0.00033 0.00000 -0.00117 -0.00124 -2.87142 D45 -0.32642 0.00004 0.00000 0.03161 0.03161 -0.29481 D46 0.06542 0.00008 0.00000 0.00614 0.00606 0.07148 D47 -1.87862 0.00025 0.00000 0.01612 0.01625 -1.86237 D48 1.83035 -0.00005 0.00000 -0.01270 -0.01278 1.81756 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.034825 0.001800 NO RMS Displacement 0.007741 0.001200 NO Predicted change in Energy=-4.937380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.903950 -2.075956 -0.297582 2 6 0 -3.518719 -0.848329 -0.091332 3 1 0 -2.947079 -2.817342 0.481113 4 1 0 -2.900157 -2.488987 -1.287288 5 1 0 -3.764484 -0.561399 0.915755 6 6 0 -3.447413 0.141652 -1.062617 7 1 0 -3.468992 -0.147142 -2.094601 8 1 0 -3.908070 1.094716 -0.869497 9 6 0 -0.955690 -1.585579 -0.241486 10 6 0 -0.886680 -0.591093 -1.209624 11 1 0 -0.507689 -2.542749 -0.444557 12 1 0 -0.934895 -1.308402 0.796767 13 1 0 -0.647253 -0.879729 -2.217979 14 6 0 -1.494225 0.642574 -1.006608 15 1 0 -1.516637 1.063702 -0.016988 16 1 0 -1.459358 1.376192 -1.793255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388361 0.000000 3 H 1.076048 2.128727 0.000000 4 H 1.072439 2.122425 1.799239 0.000000 5 H 2.122872 1.075618 2.438513 3.052221 0.000000 6 C 2.407990 1.388720 3.374772 2.696336 2.123387 7 H 2.696084 2.123022 3.746553 2.541567 3.053058 8 H 3.374686 2.128981 4.248747 3.746113 2.439356 9 C 2.009810 2.671180 2.450514 2.385540 3.205851 10 C 2.665711 2.871302 3.472754 2.768053 3.577690 11 H 2.445725 3.473058 2.623526 2.537122 4.047581 12 H 2.379899 2.770656 2.534842 3.098277 2.928950 13 H 3.195554 3.573364 4.040871 2.920868 4.431562 14 C 3.143318 2.675649 4.036721 3.444140 3.209222 15 H 3.443955 2.769427 4.166147 4.018630 2.926394 16 H 4.030039 3.476493 4.997179 4.155901 4.050506 6 7 8 9 10 6 C 0.000000 7 H 1.071848 0.000000 8 H 1.076026 1.798855 0.000000 9 C 3.141062 3.437997 4.036698 0.000000 10 C 2.667560 2.765612 3.476555 1.389624 0.000000 11 H 4.028646 4.151011 4.997432 1.076159 2.130240 12 H 3.445681 4.016239 4.170273 1.074816 2.131305 13 H 3.196713 2.917896 4.043484 2.121292 1.075833 14 C 2.017176 2.388950 2.459650 2.416630 1.390058 15 H 2.381473 3.097469 2.539032 2.717306 2.134847 16 H 2.451588 2.539682 2.632251 3.381384 2.130445 11 12 13 14 15 11 H 0.000000 12 H 1.801945 0.000000 13 H 2.435188 3.058625 0.000000 14 C 3.381633 2.715017 2.121836 0.000000 15 H 3.769255 2.574393 3.062207 1.075732 0.000000 16 H 4.252384 3.767005 2.434972 1.076209 1.804455 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979055 1.197064 0.256474 2 6 0 -1.409668 -0.009958 -0.277584 3 1 0 -1.314358 2.114989 -0.193931 4 1 0 -0.828763 1.265731 1.316108 5 1 0 -1.817505 -0.013171 -1.272879 6 6 0 -0.963681 -1.210877 0.258544 7 1 0 -0.807777 -1.275749 1.317007 8 1 0 -1.289203 -2.133681 -0.189002 9 6 0 0.964017 1.214949 -0.256838 10 6 0 1.407862 0.010347 0.275128 11 1 0 1.278852 2.135461 0.203221 12 1 0 0.804047 1.292309 -1.316864 13 1 0 1.809596 0.013260 1.273135 14 6 0 0.985911 -1.201580 -0.259149 15 1 0 0.819092 -1.282039 -1.318817 16 1 0 1.313705 -2.116780 0.202571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920707 4.0545682 2.4790749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9944794021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619236206 A.U. after 12 cycles Convg = 0.2664D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059624 -0.001386022 0.001162256 2 6 -0.001832203 0.001099114 -0.000262642 3 1 0.000064220 -0.000090738 0.000048047 4 1 0.000317897 -0.000745997 -0.001259880 5 1 0.000712540 0.000291705 0.000136345 6 6 -0.002274848 0.000144704 0.001685795 7 1 0.000240261 -0.000249954 -0.001813624 8 1 0.000397135 0.000283949 0.000042788 9 6 -0.001524966 -0.000470152 0.000561366 10 6 0.002163195 0.002471262 0.000729732 11 1 0.000442943 0.000327143 0.000064519 12 1 0.000697225 0.000345547 -0.000641874 13 1 -0.000507766 -0.000025344 -0.000033740 14 6 -0.000520919 -0.001374568 0.000368307 15 1 0.001219431 -0.000692100 -0.001193177 16 1 0.000465479 0.000071450 0.000405784 ------------------------------------------------------------------- Cartesian Forces: Max 0.002471262 RMS 0.000960746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001786207 RMS 0.000471935 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07294 0.00276 0.01063 0.01308 0.01506 Eigenvalues --- 0.01890 0.02313 0.02435 0.03399 0.03487 Eigenvalues --- 0.03620 0.03864 0.04351 0.04764 0.04946 Eigenvalues --- 0.06593 0.06711 0.07064 0.07909 0.08178 Eigenvalues --- 0.08474 0.09238 0.10351 0.12664 0.13859 Eigenvalues --- 0.14149 0.17344 0.18839 0.20180 0.24562 Eigenvalues --- 0.34948 0.35290 0.37985 0.38311 0.39075 Eigenvalues --- 0.40104 0.40170 0.40285 0.40459 0.41789 Eigenvalues --- 0.50603 0.55349 Eigenvectors required to have negative eigenvalues: A20 A27 A10 A6 A15 1 0.21725 -0.21351 -0.20891 0.20845 -0.20026 A17 D38 A34 A29 D22 1 0.19068 0.18526 0.18490 -0.18085 0.17935 RFO step: Lambda0=1.178461893D-05 Lambda=-2.25641133D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01410394 RMS(Int)= 0.00019082 Iteration 2 RMS(Cart)= 0.00015568 RMS(Int)= 0.00006255 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62362 0.00179 0.00000 0.00436 0.00436 2.62799 R2 2.03344 0.00009 0.00000 0.00072 0.00072 2.03415 R3 2.02662 0.00105 0.00000 0.00675 0.00678 2.03340 R4 4.49736 0.00024 0.00000 0.02889 0.02888 4.52623 R5 2.03262 0.00004 0.00000 -0.00003 -0.00003 2.03259 R6 2.62430 0.00001 0.00000 0.00169 0.00168 2.62598 R7 4.50802 0.00075 0.00000 0.01672 0.01672 4.52473 R8 2.02550 0.00141 0.00000 0.00925 0.00925 2.03475 R9 2.03339 0.00009 0.00000 0.00060 0.00060 2.03399 R10 4.50033 0.00030 0.00000 0.02215 0.02220 4.52253 R11 4.51446 0.00104 0.00000 0.01157 0.01153 4.52599 R12 2.62601 0.00037 0.00000 -0.00597 -0.00596 2.62004 R13 2.03365 -0.00012 0.00000 -0.00014 -0.00014 2.03351 R14 2.03111 -0.00049 0.00000 -0.00271 -0.00272 2.02838 R15 2.03303 -0.00007 0.00000 -0.00032 -0.00032 2.03271 R16 2.62683 -0.00156 0.00000 -0.00873 -0.00874 2.61809 R17 2.03284 -0.00108 0.00000 -0.00843 -0.00845 2.02439 R18 2.03374 -0.00023 0.00000 -0.00056 -0.00056 2.03318 A1 2.07598 -0.00001 0.00000 -0.00711 -0.00720 2.06878 A2 2.07055 0.00038 0.00000 0.02556 0.02556 2.09611 A3 1.58367 -0.00035 0.00000 -0.00408 -0.00407 1.57960 A4 1.98518 -0.00005 0.00000 -0.00659 -0.00674 1.97844 A5 1.49333 0.00020 0.00000 -0.00496 -0.00503 1.48829 A6 2.14795 -0.00042 0.00000 -0.01631 -0.01629 2.13166 A7 2.06706 -0.00018 0.00000 -0.00685 -0.00686 2.06019 A8 2.09868 0.00018 0.00000 0.01482 0.01480 2.11348 A9 2.06737 -0.00017 0.00000 -0.00584 -0.00583 2.06154 A10 0.99138 0.00008 0.00000 0.01016 0.01004 1.00141 A11 2.07178 0.00054 0.00000 0.01484 0.01481 2.08659 A12 2.07590 -0.00003 0.00000 -0.00462 -0.00462 2.07128 A13 1.58134 -0.00023 0.00000 0.00176 0.00175 1.58309 A14 1.98540 -0.00004 0.00000 -0.00348 -0.00355 1.98186 A15 2.14526 -0.00088 0.00000 -0.00892 -0.00896 2.13630 A16 1.49608 0.00027 0.00000 -0.00794 -0.00793 1.48815 A17 0.99536 0.00034 0.00000 0.00141 0.00137 0.99673 A18 1.57687 0.00068 0.00000 0.01388 0.01392 1.59079 A19 1.49048 -0.00004 0.00000 -0.00900 -0.00895 1.48153 A20 2.13757 0.00011 0.00000 -0.00181 -0.00196 2.13561 A21 2.07646 -0.00001 0.00000 -0.00311 -0.00309 2.07337 A22 2.07999 -0.00052 0.00000 0.00046 0.00049 2.08049 A23 1.98624 0.00012 0.00000 -0.00023 -0.00029 1.98595 A24 2.06240 0.00015 0.00000 0.00451 0.00450 2.06691 A25 2.10794 -0.00027 0.00000 -0.00350 -0.00355 2.10438 A26 2.06265 0.00003 0.00000 0.00360 0.00355 2.06621 A27 0.99635 0.00022 0.00000 0.00422 0.00413 1.00048 A28 1.57219 0.00081 0.00000 0.02083 0.02082 1.59301 A29 2.13077 0.00003 0.00000 0.00898 0.00899 2.13976 A30 1.48994 0.00007 0.00000 -0.00860 -0.00860 1.48133 A31 2.08392 -0.00052 0.00000 -0.01123 -0.01133 2.07259 A32 2.07609 0.00010 0.00000 0.00011 0.00004 2.07613 A33 1.98914 -0.00004 0.00000 -0.00059 -0.00066 1.98847 A34 1.00202 0.00053 0.00000 -0.00420 -0.00432 0.99770 D1 0.30779 0.00018 0.00000 -0.02261 -0.02262 0.28518 D2 3.10967 -0.00041 0.00000 -0.01685 -0.01687 3.09280 D3 2.85085 0.00073 0.00000 -0.00367 -0.00361 2.84725 D4 -0.63046 0.00014 0.00000 0.00209 0.00214 -0.62832 D5 -1.18159 0.00015 0.00000 -0.01491 -0.01489 -1.19648 D6 1.62028 -0.00045 0.00000 -0.00914 -0.00914 1.61114 D7 1.87977 -0.00048 0.00000 -0.00899 -0.00913 1.87064 D8 -1.83064 0.00005 0.00000 0.00810 0.00808 -1.82256 D9 -0.07326 0.00004 0.00000 -0.01268 -0.01249 -0.08575 D10 -2.02721 -0.00004 0.00000 0.00809 0.00804 -2.01916 D11 2.17943 -0.00006 0.00000 0.01475 0.01476 2.19419 D12 0.16264 -0.00004 0.00000 0.02983 0.02970 0.19234 D13 0.62544 -0.00011 0.00000 0.00955 0.00960 0.63504 D14 -3.11215 0.00071 0.00000 0.02048 0.02050 -3.09164 D15 -1.62090 0.00089 0.00000 0.01252 0.01257 -1.60833 D16 -2.85593 -0.00071 0.00000 0.01512 0.01516 -2.84078 D17 -0.31033 0.00012 0.00000 0.02605 0.02606 -0.28427 D18 1.18091 0.00030 0.00000 0.01810 0.01813 1.19904 D19 -2.02992 0.00009 0.00000 0.02032 0.02034 -2.00958 D20 2.17556 0.00016 0.00000 0.02434 0.02441 2.19997 D21 0.16169 0.00002 0.00000 0.03100 0.03108 0.19278 D22 -1.87575 0.00050 0.00000 0.00052 0.00053 -1.87522 D23 1.83237 -0.00028 0.00000 -0.00908 -0.00909 1.82328 D24 0.07272 -0.00009 0.00000 0.00911 0.00895 0.08168 D25 2.02691 0.00020 0.00000 -0.00581 -0.00586 2.02105 D26 -0.16136 0.00010 0.00000 -0.02203 -0.02195 -0.18331 D27 -2.17969 0.00017 0.00000 -0.01035 -0.01041 -2.19010 D28 2.02979 -0.00001 0.00000 -0.01758 -0.01745 2.01234 D29 -0.16005 0.00001 0.00000 -0.02348 -0.02364 -0.18370 D30 -2.17562 0.00001 0.00000 -0.01901 -0.01901 -2.19463 D31 -1.18226 0.00025 0.00000 -0.01266 -0.01271 -1.19498 D32 1.61826 -0.00004 0.00000 0.00324 0.00316 1.62142 D33 0.30007 0.00058 0.00000 -0.01511 -0.01513 0.28494 D34 3.10059 0.00030 0.00000 0.00078 0.00074 3.10134 D35 2.86352 -0.00014 0.00000 -0.02056 -0.02059 2.84293 D36 -0.61915 -0.00043 0.00000 -0.00467 -0.00471 -0.62386 D37 -0.07237 -0.00003 0.00000 -0.01384 -0.01385 -0.08623 D38 1.87051 0.00058 0.00000 0.00527 0.00527 1.87578 D39 -1.82090 -0.00014 0.00000 -0.00084 -0.00083 -1.82174 D40 -1.61615 0.00023 0.00000 -0.00260 -0.00259 -1.61874 D41 0.61129 0.00061 0.00000 0.01837 0.01827 0.62957 D42 -3.09528 -0.00029 0.00000 -0.00432 -0.00429 -3.09958 D43 1.18432 -0.00003 0.00000 0.01347 0.01346 1.19778 D44 -2.87142 0.00035 0.00000 0.03444 0.03433 -2.83709 D45 -0.29481 -0.00056 0.00000 0.01175 0.01176 -0.28305 D46 0.07148 0.00003 0.00000 0.01065 0.01074 0.08222 D47 -1.86237 -0.00070 0.00000 -0.01715 -0.01701 -1.87937 D48 1.81756 0.00011 0.00000 0.00403 0.00404 1.82160 Item Value Threshold Converged? Maximum Force 0.001786 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.066524 0.001800 NO RMS Displacement 0.014081 0.001200 NO Predicted change in Energy=-1.087461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.915354 -2.084948 -0.297137 2 6 0 -3.526718 -0.851793 -0.098322 3 1 0 -2.955987 -2.812643 0.495015 4 1 0 -2.893234 -2.524190 -1.279183 5 1 0 -3.778133 -0.568524 0.908390 6 6 0 -3.457562 0.147140 -1.061840 7 1 0 -3.487009 -0.118181 -2.104968 8 1 0 -3.904846 1.102568 -0.848283 9 6 0 -0.951942 -1.579886 -0.243442 10 6 0 -0.882657 -0.589981 -1.211729 11 1 0 -0.498337 -2.534673 -0.444907 12 1 0 -0.931853 -1.301090 0.792899 13 1 0 -0.624044 -0.873792 -2.216528 14 6 0 -1.494751 0.636530 -1.010627 15 1 0 -1.500927 1.053711 -0.023955 16 1 0 -1.457936 1.371880 -1.795163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390670 0.000000 3 H 1.076427 2.126668 0.000000 4 H 1.076028 2.143046 1.798588 0.000000 5 H 2.120666 1.075602 2.425464 3.064824 0.000000 6 C 2.420946 1.389610 3.381670 2.738925 2.120553 7 H 2.731888 2.136911 3.781801 2.612158 3.060700 8 H 3.382767 2.127193 4.246606 3.789776 2.427860 9 C 2.028043 2.679674 2.466010 2.394386 3.215109 10 C 2.683890 2.880847 3.485957 2.790723 3.588753 11 H 2.462937 3.481852 2.645895 2.536071 4.056380 12 H 2.395180 2.780192 2.543746 3.104273 2.941309 13 H 3.225068 3.593438 4.068115 2.958319 4.450458 14 C 3.151765 2.678861 4.037197 3.466703 3.216926 15 H 3.453463 2.782140 4.163558 4.039243 2.947300 16 H 4.039531 3.479059 4.999930 4.183979 4.056807 6 7 8 9 10 6 C 0.000000 7 H 1.076744 0.000000 8 H 1.076342 1.801131 0.000000 9 C 3.151275 3.468203 4.034977 0.000000 10 C 2.682527 2.793407 3.482878 1.386468 0.000000 11 H 4.041008 4.186573 4.999653 1.076087 2.125452 12 H 3.452048 4.040511 4.160497 1.073375 2.127588 13 H 3.225591 2.963101 4.067156 2.121121 1.075663 14 C 2.023550 2.395050 2.460102 2.407430 1.385435 15 H 2.393219 3.106198 2.541796 2.699147 2.120091 16 H 2.456879 2.536415 2.637513 3.372950 2.126086 11 12 13 14 15 11 H 0.000000 12 H 1.800507 0.000000 13 H 2.431660 3.055157 0.000000 14 C 3.371855 2.706277 2.119765 0.000000 15 H 3.749518 2.556596 3.048207 1.071260 0.000000 16 H 4.243251 3.757606 2.432277 1.075915 1.800071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.983885 1.208015 0.258181 2 6 0 -1.414041 -0.003430 -0.272226 3 1 0 -1.312473 2.119900 -0.209998 4 1 0 -0.822681 1.306415 1.317505 5 1 0 -1.826777 -0.002436 -1.265487 6 6 0 -0.976793 -1.212917 0.254055 7 1 0 -0.823686 -1.305742 1.315808 8 1 0 -1.297486 -2.126676 -0.215745 9 6 0 0.977302 1.205676 -0.258247 10 6 0 1.414228 0.003021 0.275616 11 1 0 1.301580 2.124111 0.199229 12 1 0 0.818847 1.281818 -1.317128 13 1 0 1.833394 0.004767 1.266246 14 6 0 0.981792 -1.201746 -0.254446 15 1 0 0.831342 -1.274744 -1.312574 16 1 0 1.306314 -2.119134 0.204549 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5881971 4.0181899 2.4617830 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5561918320 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619127448 A.U. after 11 cycles Convg = 0.8624D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000170408 0.000393654 0.000312123 2 6 -0.000731197 -0.002442469 -0.002256917 3 1 0.000113615 0.000042238 -0.000038371 4 1 -0.000690629 0.002414169 0.000648787 5 1 0.001106135 0.000302595 0.000282163 6 6 0.000730336 0.000125209 -0.001394210 7 1 0.000527072 -0.000538221 0.002166204 8 1 -0.000136674 -0.000149366 -0.000130616 9 6 0.000453223 -0.002677223 0.000517196 10 6 0.002354524 -0.001212248 -0.001361509 11 1 0.000102291 -0.000085021 0.000377601 12 1 -0.000377619 0.000403157 0.000433189 13 1 -0.001425070 -0.000649547 -0.000226588 14 6 -0.001751444 0.002623330 -0.001532095 15 1 -0.000771851 0.001092294 0.001981772 16 1 0.000326879 0.000357449 0.000221270 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677223 RMS 0.001170688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003397694 RMS 0.000665159 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07408 0.00251 0.01064 0.01309 0.01453 Eigenvalues --- 0.01999 0.02296 0.02449 0.03413 0.03450 Eigenvalues --- 0.03577 0.03861 0.04389 0.04836 0.05194 Eigenvalues --- 0.06720 0.06879 0.07103 0.07935 0.08226 Eigenvalues --- 0.08943 0.09336 0.10353 0.12593 0.13927 Eigenvalues --- 0.14202 0.17427 0.18931 0.20272 0.24947 Eigenvalues --- 0.34936 0.35306 0.38310 0.38335 0.39074 Eigenvalues --- 0.40104 0.40172 0.40285 0.40488 0.42221 Eigenvalues --- 0.50612 0.55351 Eigenvectors required to have negative eigenvalues: A20 A27 A6 A10 A15 1 0.21745 -0.21181 0.20887 -0.20753 -0.19605 A17 A34 R7 D38 D22 1 0.18838 0.18633 -0.18532 0.18459 0.18294 RFO step: Lambda0=6.402907582D-06 Lambda=-3.81429536D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01271319 RMS(Int)= 0.00014551 Iteration 2 RMS(Cart)= 0.00013959 RMS(Int)= 0.00006066 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62799 -0.00197 0.00000 -0.00066 -0.00066 2.62733 R2 2.03415 -0.00006 0.00000 -0.00058 -0.00058 2.03358 R3 2.03340 -0.00118 0.00000 -0.00315 -0.00314 2.03026 R4 4.52623 0.00013 0.00000 -0.02078 -0.02078 4.50546 R5 2.03259 0.00009 0.00000 0.00020 0.00020 2.03279 R6 2.62598 -0.00028 0.00000 0.00112 0.00112 2.62710 R7 4.52473 -0.00061 0.00000 -0.01682 -0.01682 4.50792 R8 2.03475 -0.00164 0.00000 -0.00409 -0.00408 2.03067 R9 2.03399 -0.00010 0.00000 -0.00050 -0.00050 2.03349 R10 4.52253 0.00053 0.00000 -0.01803 -0.01802 4.50451 R11 4.52599 -0.00083 0.00000 -0.01719 -0.01721 4.50878 R12 2.62004 0.00165 0.00000 0.00419 0.00419 2.62424 R13 2.03351 0.00005 0.00000 -0.00006 -0.00006 2.03345 R14 2.02838 0.00030 0.00000 0.00123 0.00123 2.02961 R15 2.03271 0.00004 0.00000 0.00033 0.00033 2.03303 R16 2.61809 0.00340 0.00000 0.00600 0.00599 2.62409 R17 2.02439 0.00141 0.00000 0.00408 0.00408 2.02847 R18 2.03318 0.00009 0.00000 0.00020 0.00020 2.03338 A1 2.06878 0.00040 0.00000 0.00722 0.00717 2.07595 A2 2.09611 -0.00133 0.00000 -0.01993 -0.01987 2.07624 A3 1.57960 0.00097 0.00000 -0.00198 -0.00200 1.57760 A4 1.97844 0.00054 0.00000 0.00582 0.00574 1.98418 A5 1.48829 -0.00042 0.00000 0.00968 0.00967 1.49796 A6 2.13166 0.00033 0.00000 0.00971 0.00958 2.14124 A7 2.06019 -0.00023 0.00000 0.00360 0.00347 2.06366 A8 2.11348 0.00054 0.00000 -0.01303 -0.01307 2.10041 A9 2.06154 -0.00032 0.00000 0.00242 0.00231 2.06384 A10 1.00141 -0.00001 0.00000 -0.00528 -0.00540 0.99601 A11 2.08659 -0.00090 0.00000 -0.01258 -0.01254 2.07405 A12 2.07128 0.00031 0.00000 0.00529 0.00528 2.07656 A13 1.58309 0.00047 0.00000 -0.00560 -0.00566 1.57743 A14 1.98186 0.00028 0.00000 0.00325 0.00320 1.98505 A15 2.13630 0.00073 0.00000 0.00670 0.00660 2.14290 A16 1.48815 -0.00054 0.00000 0.00991 0.00994 1.49809 A17 0.99673 -0.00012 0.00000 -0.00221 -0.00230 0.99443 A18 1.59079 -0.00087 0.00000 -0.00936 -0.00937 1.58142 A19 1.48153 0.00049 0.00000 0.01317 0.01319 1.49472 A20 2.13561 0.00002 0.00000 0.00439 0.00422 2.13983 A21 2.07337 0.00020 0.00000 0.00442 0.00441 2.07778 A22 2.08049 0.00025 0.00000 -0.00897 -0.00891 2.07158 A23 1.98595 -0.00019 0.00000 0.00197 0.00191 1.98786 A24 2.06691 -0.00030 0.00000 -0.00179 -0.00197 2.06494 A25 2.10438 0.00022 0.00000 -0.00570 -0.00579 2.09859 A26 2.06621 -0.00010 0.00000 -0.00145 -0.00164 2.06457 A27 1.00048 -0.00026 0.00000 -0.00329 -0.00341 0.99707 A28 1.59301 -0.00110 0.00000 -0.01238 -0.01243 1.58059 A29 2.13976 -0.00004 0.00000 0.00141 0.00131 2.14107 A30 1.48133 0.00045 0.00000 0.01262 0.01265 1.49398 A31 2.07259 0.00068 0.00000 -0.00216 -0.00210 2.07049 A32 2.07613 0.00001 0.00000 0.00217 0.00217 2.07830 A33 1.98847 -0.00029 0.00000 0.00032 0.00027 1.98875 A34 0.99770 -0.00055 0.00000 -0.00139 -0.00149 0.99620 D1 0.28518 0.00034 0.00000 0.03436 0.03437 0.31955 D2 3.09280 0.00026 0.00000 0.01131 0.01132 3.10411 D3 2.84725 -0.00020 0.00000 0.02342 0.02342 2.87067 D4 -0.62832 -0.00028 0.00000 0.00037 0.00036 -0.62795 D5 -1.19648 0.00031 0.00000 0.02470 0.02472 -1.17176 D6 1.61114 0.00023 0.00000 0.00165 0.00166 1.61280 D7 1.87064 0.00072 0.00000 0.00358 0.00359 1.87423 D8 -1.82256 0.00020 0.00000 -0.00584 -0.00580 -1.82836 D9 -0.08575 0.00022 0.00000 0.01614 0.01632 -0.06943 D10 -2.01916 0.00026 0.00000 -0.01535 -0.01535 -2.03451 D11 2.19419 -0.00007 0.00000 -0.02244 -0.02239 2.17181 D12 0.19234 -0.00051 0.00000 -0.03765 -0.03775 0.15460 D13 0.63504 -0.00004 0.00000 -0.00628 -0.00626 0.62878 D14 -3.09164 -0.00050 0.00000 -0.01264 -0.01263 -3.10427 D15 -1.60833 -0.00087 0.00000 -0.00459 -0.00460 -1.61292 D16 -2.84078 -0.00010 0.00000 -0.02913 -0.02910 -2.86988 D17 -0.28427 -0.00056 0.00000 -0.03549 -0.03547 -0.31974 D18 1.19904 -0.00094 0.00000 -0.02745 -0.02744 1.17161 D19 -2.00958 -0.00019 0.00000 -0.02148 -0.02148 -2.03106 D20 2.19997 -0.00045 0.00000 -0.02643 -0.02635 2.17363 D21 0.19278 -0.00055 0.00000 -0.03831 -0.03830 0.15448 D22 -1.87522 -0.00050 0.00000 0.00009 0.00006 -1.87516 D23 1.82328 -0.00009 0.00000 0.00514 0.00510 1.82839 D24 0.08168 0.00001 0.00000 -0.01383 -0.01399 0.06769 D25 2.02105 -0.00033 0.00000 0.01518 0.01517 2.03622 D26 -0.18331 0.00008 0.00000 0.03251 0.03257 -0.15074 D27 -2.19010 -0.00005 0.00000 0.02068 0.02062 -2.16948 D28 2.01234 0.00014 0.00000 0.02109 0.02112 2.03347 D29 -0.18370 0.00017 0.00000 0.03314 0.03310 -0.15059 D30 -2.19463 0.00023 0.00000 0.02408 0.02402 -2.17061 D31 -1.19498 0.00007 0.00000 0.02498 0.02498 -1.17000 D32 1.62142 -0.00056 0.00000 -0.00613 -0.00612 1.61530 D33 0.28494 0.00015 0.00000 0.03473 0.03472 0.31966 D34 3.10134 -0.00048 0.00000 0.00362 0.00362 3.10496 D35 2.84293 0.00057 0.00000 0.03063 0.03061 2.87353 D36 -0.62386 -0.00007 0.00000 -0.00048 -0.00049 -0.62435 D37 -0.08623 0.00028 0.00000 0.01681 0.01688 -0.06934 D38 1.87578 -0.00074 0.00000 -0.00133 -0.00129 1.87449 D39 -1.82174 -0.00024 0.00000 -0.00422 -0.00417 -1.82590 D40 -1.61874 0.00015 0.00000 0.00352 0.00351 -1.61523 D41 0.62957 -0.00038 0.00000 -0.00469 -0.00470 0.62486 D42 -3.09958 0.00025 0.00000 -0.00400 -0.00399 -3.10357 D43 1.19778 -0.00052 0.00000 -0.02765 -0.02765 1.17014 D44 -2.83709 -0.00105 0.00000 -0.03586 -0.03586 -2.87295 D45 -0.28305 -0.00042 0.00000 -0.03516 -0.03515 -0.31820 D46 0.08222 -0.00013 0.00000 -0.01458 -0.01462 0.06761 D47 -1.87937 0.00090 0.00000 0.00431 0.00431 -1.87507 D48 1.82160 0.00022 0.00000 0.00300 0.00297 1.82456 Item Value Threshold Converged? Maximum Force 0.003398 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.051950 0.001800 NO RMS Displacement 0.012752 0.001200 NO Predicted change in Energy=-1.922641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.908265 -2.079405 -0.298050 2 6 0 -3.523796 -0.849697 -0.093273 3 1 0 -2.950100 -2.819116 0.482409 4 1 0 -2.896275 -2.496699 -1.287995 5 1 0 -3.756717 -0.558878 0.915844 6 6 0 -3.449784 0.143007 -1.063697 7 1 0 -3.471480 -0.142180 -2.099520 8 1 0 -3.904526 1.098418 -0.867878 9 6 0 -0.956959 -1.581901 -0.242651 10 6 0 -0.883440 -0.590862 -1.212645 11 1 0 -0.502159 -2.537631 -0.436652 12 1 0 -0.938779 -1.293383 0.791736 13 1 0 -0.650298 -0.881115 -2.222011 14 6 0 -1.498911 0.636680 -1.006328 15 1 0 -1.509566 1.046414 -0.014240 16 1 0 -1.460238 1.378477 -1.784828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390321 0.000000 3 H 1.076122 2.130527 0.000000 4 H 1.074368 2.129262 1.800327 0.000000 5 H 2.122596 1.075707 2.438683 3.058172 0.000000 6 C 2.412172 1.390202 3.378505 2.706424 2.122600 7 H 2.704690 2.127991 3.755553 2.556011 3.057355 8 H 3.378728 2.130756 4.252208 3.757384 2.439291 9 C 2.014491 2.673404 2.455407 2.385487 3.198020 10 C 2.674352 2.879491 3.479857 2.772976 3.575921 11 H 2.453269 3.478120 2.629890 2.541309 4.041888 12 H 2.384186 2.768106 2.543414 3.099200 2.914734 13 H 3.199365 3.576241 4.044604 2.920087 4.427167 14 C 3.140868 2.672666 4.032965 3.442386 3.197153 15 H 3.436226 2.767419 4.155011 4.012363 2.914053 16 H 4.032894 3.476261 4.997983 4.162455 4.039899 6 7 8 9 10 6 C 0.000000 7 H 1.074585 0.000000 8 H 1.076079 1.800987 0.000000 9 C 3.140637 3.441450 4.032763 0.000000 10 C 2.673363 2.772330 3.478432 1.388687 0.000000 11 H 4.033299 4.161753 4.998291 1.076057 2.130129 12 H 3.436713 4.012382 4.155802 1.074025 2.124651 13 H 3.198068 2.918920 4.042552 2.122030 1.075836 14 C 2.013183 2.385942 2.453437 2.408115 1.388607 15 H 2.383683 3.100041 2.543076 2.695475 2.123412 16 H 2.450450 2.540969 2.625599 3.375713 2.130348 11 12 13 14 15 11 H 0.000000 12 H 1.802145 0.000000 13 H 2.439979 3.055464 0.000000 14 C 3.375544 2.696651 2.121728 0.000000 15 H 3.746822 2.539694 3.054171 1.073421 0.000000 16 H 4.251046 3.748258 2.439854 1.076021 1.802132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.974395 1.205578 0.257437 2 6 0 -1.412837 -0.001003 -0.276347 3 1 0 -1.302290 2.125111 -0.195313 4 1 0 -0.816850 1.278707 1.317673 5 1 0 -1.807701 -0.001335 -1.276961 6 6 0 -0.972177 -1.206593 0.257537 7 1 0 -0.815862 -1.277304 1.318339 8 1 0 -1.298112 -2.127095 -0.194554 9 6 0 0.973205 1.204623 -0.257371 10 6 0 1.413029 0.000592 0.276778 11 1 0 1.298753 2.126009 0.193146 12 1 0 0.814350 1.271017 -1.317507 13 1 0 1.808250 0.000373 1.277389 14 6 0 0.973963 -1.203492 -0.257670 15 1 0 0.816021 -1.268676 -1.317405 16 1 0 1.298726 -2.125038 0.192999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5983087 4.0451778 2.4778368 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9531915024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619299857 A.U. after 11 cycles Convg = 0.6007D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000852199 0.000158797 0.000009346 2 6 0.000470259 -0.000549204 -0.001079234 3 1 0.000214745 0.000099323 0.000093954 4 1 -0.000367637 0.000220413 0.000012076 5 1 -0.000032341 -0.000010297 0.000039449 6 6 -0.000545423 -0.000470779 -0.000116004 7 1 -0.000189233 -0.000038327 0.000257949 8 1 0.000125845 0.000044797 0.000077078 9 6 0.000557568 -0.000510484 0.000635892 10 6 0.000038015 -0.000406650 -0.000600964 11 1 -0.000052962 0.000008723 0.000108604 12 1 0.000447289 -0.000215159 0.000226972 13 1 0.000035966 -0.000027929 0.000041171 14 6 -0.000176588 0.000855397 -0.000210506 15 1 0.000210026 0.000762988 0.000369019 16 1 0.000116670 0.000078391 0.000135198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001079234 RMS 0.000375789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001102915 RMS 0.000223646 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.07477 0.00934 0.01034 0.01281 0.01310 Eigenvalues --- 0.01768 0.02400 0.02569 0.02979 0.03438 Eigenvalues --- 0.03548 0.03906 0.04371 0.04844 0.05505 Eigenvalues --- 0.06722 0.07020 0.07202 0.07961 0.08212 Eigenvalues --- 0.08935 0.09833 0.10471 0.11165 0.13762 Eigenvalues --- 0.14077 0.17735 0.19023 0.20312 0.24994 Eigenvalues --- 0.34979 0.35328 0.38401 0.38490 0.39077 Eigenvalues --- 0.40106 0.40181 0.40285 0.40505 0.42776 Eigenvalues --- 0.50598 0.55503 Eigenvectors required to have negative eigenvalues: A6 A20 A10 A27 A15 1 0.21412 0.21245 -0.21157 -0.21014 -0.19209 A34 A29 A17 D38 R4 1 0.19148 -0.18990 0.18663 0.18374 -0.18145 RFO step: Lambda0=6.133929814D-07 Lambda=-8.46393619D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00667418 RMS(Int)= 0.00005130 Iteration 2 RMS(Cart)= 0.00004589 RMS(Int)= 0.00002788 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62733 -0.00058 0.00000 -0.00390 -0.00392 2.62341 R2 2.03358 -0.00001 0.00000 0.00020 0.00020 2.03378 R3 2.03026 -0.00023 0.00000 0.00111 0.00109 2.03136 R4 4.50546 0.00046 0.00000 0.02617 0.02615 4.53161 R5 2.03279 0.00004 0.00000 0.00080 0.00080 2.03359 R6 2.62710 -0.00024 0.00000 -0.00489 -0.00491 2.62219 R7 4.50792 0.00028 0.00000 0.01392 0.01394 4.52186 R8 2.03067 -0.00032 0.00000 0.00005 0.00004 2.03071 R9 2.03349 0.00000 0.00000 0.00038 0.00038 2.03387 R10 4.50451 0.00055 0.00000 0.03053 0.03052 4.53503 R11 4.50878 0.00018 0.00000 0.01301 0.01302 4.52180 R12 2.62424 0.00083 0.00000 0.00501 0.00503 2.62927 R13 2.03345 -0.00005 0.00000 0.00037 0.00037 2.03383 R14 2.02961 -0.00009 0.00000 0.00040 0.00042 2.03003 R15 2.03303 -0.00002 0.00000 -0.00012 -0.00012 2.03292 R16 2.62409 0.00110 0.00000 0.00380 0.00382 2.62791 R17 2.02847 0.00025 0.00000 0.00192 0.00193 2.03041 R18 2.03338 -0.00004 0.00000 0.00041 0.00041 2.03379 A1 2.07595 0.00016 0.00000 -0.00084 -0.00083 2.07512 A2 2.07624 -0.00037 0.00000 -0.00235 -0.00236 2.07388 A3 1.57760 0.00034 0.00000 0.00763 0.00761 1.58521 A4 1.98418 0.00018 0.00000 0.00549 0.00549 1.98967 A5 1.49796 -0.00021 0.00000 -0.01213 -0.01210 1.48586 A6 2.14124 -0.00001 0.00000 -0.00063 -0.00064 2.14060 A7 2.06366 -0.00019 0.00000 -0.00267 -0.00267 2.06100 A8 2.10041 0.00042 0.00000 0.00481 0.00479 2.10520 A9 2.06384 -0.00020 0.00000 -0.00290 -0.00289 2.06095 A10 0.99601 0.00003 0.00000 -0.00216 -0.00218 0.99383 A11 2.07405 -0.00030 0.00000 0.00101 0.00100 2.07505 A12 2.07656 0.00014 0.00000 -0.00092 -0.00092 2.07564 A13 1.57743 0.00026 0.00000 0.00650 0.00647 1.58391 A14 1.98505 0.00012 0.00000 0.00443 0.00442 1.98947 A15 2.14290 0.00006 0.00000 -0.00454 -0.00456 2.13834 A16 1.49809 -0.00022 0.00000 -0.01118 -0.01115 1.48694 A17 0.99443 0.00003 0.00000 0.00152 0.00148 0.99592 A18 1.58142 -0.00029 0.00000 -0.00191 -0.00195 1.57947 A19 1.49472 0.00013 0.00000 -0.00234 -0.00233 1.49239 A20 2.13983 0.00003 0.00000 0.00869 0.00866 2.14848 A21 2.07778 0.00011 0.00000 -0.00524 -0.00524 2.07253 A22 2.07158 0.00012 0.00000 0.00757 0.00754 2.07912 A23 1.98786 -0.00014 0.00000 -0.00622 -0.00621 1.98165 A24 2.06494 -0.00011 0.00000 -0.00452 -0.00455 2.06039 A25 2.09859 0.00017 0.00000 0.00563 0.00568 2.10427 A26 2.06457 -0.00007 0.00000 -0.00342 -0.00344 2.06112 A27 0.99707 -0.00004 0.00000 -0.00763 -0.00764 0.98943 A28 1.58059 -0.00028 0.00000 -0.00064 -0.00067 1.57991 A29 2.14107 0.00000 0.00000 0.00713 0.00709 2.14816 A30 1.49398 0.00017 0.00000 0.00178 0.00180 1.49579 A31 2.07049 0.00015 0.00000 0.00746 0.00744 2.07793 A32 2.07830 0.00009 0.00000 -0.00503 -0.00505 2.07326 A33 1.98875 -0.00016 0.00000 -0.00832 -0.00833 1.98042 A34 0.99620 -0.00011 0.00000 -0.00615 -0.00618 0.99002 D1 0.31955 -0.00007 0.00000 -0.00303 -0.00302 0.31652 D2 3.10411 0.00001 0.00000 -0.00603 -0.00602 3.09809 D3 2.87067 -0.00008 0.00000 0.00297 0.00298 2.87365 D4 -0.62795 0.00000 0.00000 -0.00003 -0.00002 -0.62797 D5 -1.17176 -0.00001 0.00000 0.00658 0.00656 -1.16520 D6 1.61280 0.00006 0.00000 0.00358 0.00356 1.61637 D7 1.87423 0.00015 0.00000 0.00226 0.00228 1.87651 D8 -1.82836 0.00015 0.00000 0.00608 0.00612 -1.82224 D9 -0.06943 0.00000 0.00000 -0.00621 -0.00615 -0.07558 D10 -2.03451 0.00023 0.00000 0.01216 0.01214 -2.02236 D11 2.17181 0.00009 0.00000 0.01321 0.01324 2.18505 D12 0.15460 0.00002 0.00000 0.01492 0.01489 0.16948 D13 0.62878 -0.00005 0.00000 -0.00246 -0.00247 0.62631 D14 -3.10427 -0.00007 0.00000 0.00720 0.00720 -3.09707 D15 -1.61292 -0.00018 0.00000 -0.00195 -0.00193 -1.61485 D16 -2.86988 0.00003 0.00000 -0.00542 -0.00542 -2.87530 D17 -0.31974 0.00001 0.00000 0.00425 0.00424 -0.31550 D18 1.17161 -0.00010 0.00000 -0.00490 -0.00488 1.16672 D19 -2.03106 0.00008 0.00000 0.00354 0.00355 -2.02751 D20 2.17363 -0.00005 0.00000 0.00856 0.00858 2.18221 D21 0.15448 0.00003 0.00000 0.01571 0.01576 0.17023 D22 -1.87516 -0.00011 0.00000 0.00098 0.00096 -1.87420 D23 1.82839 -0.00011 0.00000 -0.00653 -0.00659 1.82180 D24 0.06769 0.00005 0.00000 0.00754 0.00745 0.07514 D25 2.03622 -0.00026 0.00000 -0.01360 -0.01360 2.02262 D26 -0.15074 -0.00011 0.00000 -0.01794 -0.01788 -0.16862 D27 -2.16948 -0.00013 0.00000 -0.01467 -0.01471 -2.18419 D28 2.03347 -0.00013 0.00000 -0.00659 -0.00660 2.02686 D29 -0.15059 -0.00010 0.00000 -0.01889 -0.01895 -0.16954 D30 -2.17061 -0.00002 0.00000 -0.01163 -0.01167 -2.18227 D31 -1.17000 -0.00009 0.00000 0.00762 0.00762 -1.16238 D32 1.61530 -0.00013 0.00000 -0.00028 -0.00027 1.61503 D33 0.31966 -0.00010 0.00000 0.00406 0.00407 0.32373 D34 3.10496 -0.00014 0.00000 -0.00384 -0.00382 3.10115 D35 2.87353 0.00001 0.00000 -0.00504 -0.00506 2.86848 D36 -0.62435 -0.00003 0.00000 -0.01294 -0.01294 -0.63729 D37 -0.06934 0.00000 0.00000 -0.00689 -0.00689 -0.07623 D38 1.87449 -0.00028 0.00000 0.00444 0.00452 1.87901 D39 -1.82590 -0.00009 0.00000 -0.00420 -0.00415 -1.83005 D40 -1.61523 0.00007 0.00000 0.00051 0.00049 -1.61474 D41 0.62486 -0.00006 0.00000 0.01209 0.01209 0.63695 D42 -3.10357 0.00004 0.00000 -0.00135 -0.00138 -3.10495 D43 1.17014 0.00002 0.00000 -0.00761 -0.00761 1.16252 D44 -2.87295 -0.00011 0.00000 0.00397 0.00398 -2.86897 D45 -0.31820 -0.00001 0.00000 -0.00948 -0.00948 -0.32768 D46 0.06761 0.00003 0.00000 0.00831 0.00831 0.07592 D47 -1.87507 0.00031 0.00000 -0.00344 -0.00352 -1.87859 D48 1.82456 0.00014 0.00000 0.00862 0.00855 1.83311 Item Value Threshold Converged? Maximum Force 0.001103 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.036866 0.001800 NO RMS Displacement 0.006687 0.001200 NO Predicted change in Energy=-4.233552D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911291 -2.080678 -0.300321 2 6 0 -3.526185 -0.852462 -0.098779 3 1 0 -2.949035 -2.816164 0.484476 4 1 0 -2.900050 -2.498318 -1.290756 5 1 0 -3.756050 -0.560613 0.911191 6 6 0 -3.455629 0.140342 -1.065632 7 1 0 -3.475570 -0.142108 -2.102264 8 1 0 -3.906753 1.096458 -0.863875 9 6 0 -0.955631 -1.584105 -0.237549 10 6 0 -0.883371 -0.589015 -1.207306 11 1 0 -0.500969 -2.538332 -0.440168 12 1 0 -0.926139 -1.306404 0.799762 13 1 0 -0.657011 -0.882337 -2.217262 14 6 0 -1.498768 0.641530 -1.005079 15 1 0 -1.504984 1.065922 -0.018021 16 1 0 -1.453855 1.378413 -1.788196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388246 0.000000 3 H 1.076230 2.128242 0.000000 4 H 1.074948 2.126429 1.804127 0.000000 5 H 2.119428 1.076129 2.433284 3.055489 0.000000 6 C 2.411418 1.387603 3.376448 2.705897 2.118825 7 H 2.706190 2.126292 3.757531 2.557635 3.055278 8 H 3.376793 2.128025 4.247809 3.757405 2.432993 9 C 2.018695 2.676248 2.452131 2.392864 3.195228 10 C 2.675843 2.877968 3.476965 2.778380 3.569470 11 H 2.457368 3.480034 2.631574 2.545721 4.041423 12 H 2.398022 2.788131 2.543794 3.112436 2.928654 13 H 3.192563 3.566654 4.036390 2.915653 4.415288 14 C 3.146795 2.676529 4.034562 3.450195 3.195709 15 H 3.458104 2.787826 4.172335 4.033593 2.928540 16 H 4.037722 3.482167 4.999508 4.167490 4.043094 6 7 8 9 10 6 C 0.000000 7 H 1.074608 0.000000 8 H 1.076279 1.803766 0.000000 9 C 3.147924 3.450596 4.035693 0.000000 10 C 2.677414 2.778520 3.478449 1.391349 0.000000 11 H 4.036895 4.165659 4.999059 1.076254 2.129453 12 H 3.459926 4.034469 4.174385 1.074246 2.131854 13 H 3.194431 2.916409 4.038331 2.121536 1.075773 14 C 2.020930 2.392833 2.454647 2.416102 1.390629 15 H 2.399834 3.112333 2.546546 2.715258 2.130638 16 H 2.462116 2.549109 2.636395 3.380717 2.129239 11 12 13 14 15 11 H 0.000000 12 H 1.798846 0.000000 13 H 2.434078 3.058545 0.000000 14 C 3.380274 2.716579 2.121347 0.000000 15 H 3.765223 2.575221 3.058011 1.074445 0.000000 16 H 4.250420 3.766199 2.435170 1.076237 1.798272 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972706 1.208854 0.255897 2 6 0 -1.411940 0.004533 -0.276937 3 1 0 -1.291231 2.128108 -0.204306 4 1 0 -0.820794 1.281130 1.317599 5 1 0 -1.798930 0.005919 -1.281073 6 6 0 -0.982471 -1.202544 0.255947 7 1 0 -0.829352 -1.276490 1.317016 8 1 0 -1.307237 -2.119672 -0.204247 9 6 0 0.979896 1.204952 -0.256412 10 6 0 1.411983 -0.004777 0.278106 11 1 0 1.308558 2.120851 0.203406 12 1 0 0.835088 1.285611 -1.317793 13 1 0 1.795355 -0.005579 1.283249 14 6 0 0.972492 -1.211139 -0.256113 15 1 0 0.827214 -1.289598 -1.317795 16 1 0 1.297803 -2.129555 0.201021 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5857563 4.0355911 2.4710157 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7203651010 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619282112 A.U. after 11 cycles Convg = 0.8353D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000983961 -0.001119625 -0.000141723 2 6 -0.000122602 0.000621371 0.001804511 3 1 -0.000220311 -0.000203935 -0.000473113 4 1 0.000099926 -0.000070068 0.000592950 5 1 -0.000177903 -0.000101559 -0.000126825 6 6 0.000087797 0.001158571 -0.000794896 7 1 -0.000031102 0.000307601 0.000221746 8 1 -0.000115908 -0.000240331 -0.000422669 9 6 0.000618254 0.000515045 -0.001559246 10 6 -0.001266141 0.000164091 0.001651319 11 1 -0.000277378 -0.000101859 -0.000095381 12 1 -0.000670552 0.000601675 -0.000084247 13 1 0.000305904 0.000087218 -0.000025954 14 6 0.001909339 -0.000582456 -0.000567289 15 1 -0.000542785 -0.000806806 0.000280098 16 1 -0.000580499 -0.000228935 -0.000259280 ------------------------------------------------------------------- Cartesian Forces: Max 0.001909339 RMS 0.000696032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001357212 RMS 0.000331261 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.07565 0.00803 0.01111 0.01225 0.01307 Eigenvalues --- 0.02132 0.02408 0.02444 0.03028 0.03529 Eigenvalues --- 0.03607 0.03884 0.04370 0.04840 0.05589 Eigenvalues --- 0.06728 0.07060 0.07327 0.07948 0.08224 Eigenvalues --- 0.08958 0.09987 0.10529 0.11032 0.13744 Eigenvalues --- 0.14063 0.17756 0.19013 0.20276 0.25032 Eigenvalues --- 0.34956 0.35332 0.38439 0.38627 0.39077 Eigenvalues --- 0.40108 0.40199 0.40294 0.40511 0.43513 Eigenvalues --- 0.50596 0.55571 Eigenvectors required to have negative eigenvalues: A20 A6 A10 A27 A15 1 0.21604 0.21452 -0.21315 -0.21240 -0.19172 D38 A34 A29 A17 D22 1 0.18717 0.18685 -0.18564 0.18543 0.17730 RFO step: Lambda0=7.829818141D-07 Lambda=-7.94894658D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00340870 RMS(Int)= 0.00001905 Iteration 2 RMS(Cart)= 0.00001405 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62341 0.00123 0.00000 0.00252 0.00251 2.62592 R2 2.03378 -0.00020 0.00000 -0.00029 -0.00029 2.03349 R3 2.03136 -0.00030 0.00000 -0.00134 -0.00135 2.03001 R4 4.53161 -0.00031 0.00000 -0.01199 -0.01200 4.51961 R5 2.03359 -0.00011 0.00000 -0.00047 -0.00047 2.03312 R6 2.62219 0.00119 0.00000 0.00370 0.00370 2.62589 R7 4.52186 -0.00023 0.00000 -0.00296 -0.00295 4.51891 R8 2.03071 -0.00019 0.00000 -0.00087 -0.00087 2.02984 R9 2.03387 -0.00024 0.00000 -0.00039 -0.00039 2.03348 R10 4.53503 -0.00028 0.00000 -0.01445 -0.01446 4.52057 R11 4.52180 -0.00002 0.00000 -0.00172 -0.00172 4.52008 R12 2.62927 -0.00136 0.00000 -0.00387 -0.00386 2.62541 R13 2.03383 -0.00001 0.00000 -0.00034 -0.00034 2.03349 R14 2.03003 0.00027 0.00000 0.00000 0.00001 2.03004 R15 2.03292 0.00006 0.00000 0.00024 0.00024 2.03316 R16 2.62791 -0.00128 0.00000 -0.00261 -0.00260 2.62531 R17 2.03041 0.00016 0.00000 -0.00012 -0.00011 2.03029 R18 2.03379 0.00001 0.00000 -0.00033 -0.00033 2.03347 A1 2.07512 0.00010 0.00000 0.00102 0.00102 2.07614 A2 2.07388 0.00030 0.00000 0.00177 0.00177 2.07565 A3 1.58521 -0.00046 0.00000 -0.00487 -0.00487 1.58034 A4 1.98967 -0.00039 0.00000 -0.00382 -0.00382 1.98586 A5 1.48586 0.00037 0.00000 0.00664 0.00664 1.49250 A6 2.14060 0.00012 0.00000 0.00077 0.00077 2.14137 A7 2.06100 0.00020 0.00000 0.00107 0.00108 2.06207 A8 2.10520 -0.00043 0.00000 -0.00122 -0.00123 2.10397 A9 2.06095 0.00022 0.00000 0.00109 0.00110 2.06205 A10 0.99383 0.00005 0.00000 0.00131 0.00131 0.99514 A11 2.07505 0.00029 0.00000 0.00084 0.00083 2.07588 A12 2.07564 0.00011 0.00000 0.00055 0.00055 2.07619 A13 1.58391 -0.00045 0.00000 -0.00452 -0.00452 1.57939 A14 1.98947 -0.00034 0.00000 -0.00385 -0.00385 1.98562 A15 2.13834 0.00006 0.00000 0.00347 0.00347 2.14181 A16 1.48694 0.00033 0.00000 0.00603 0.00604 1.49298 A17 0.99592 0.00008 0.00000 -0.00099 -0.00099 0.99492 A18 1.57947 0.00051 0.00000 0.00136 0.00135 1.58082 A19 1.49239 -0.00021 0.00000 -0.00067 -0.00066 1.49173 A20 2.14848 -0.00027 0.00000 -0.00662 -0.00663 2.14186 A21 2.07253 0.00009 0.00000 0.00364 0.00363 2.07616 A22 2.07912 -0.00034 0.00000 -0.00439 -0.00440 2.07472 A23 1.98165 0.00026 0.00000 0.00502 0.00502 1.98667 A24 2.06039 -0.00015 0.00000 0.00188 0.00187 2.06226 A25 2.10427 0.00038 0.00000 -0.00067 -0.00066 2.10361 A26 2.06112 -0.00015 0.00000 0.00123 0.00121 2.06233 A27 0.98943 0.00012 0.00000 0.00540 0.00540 0.99483 A28 1.57991 0.00039 0.00000 0.00011 0.00009 1.58001 A29 2.14816 -0.00033 0.00000 -0.00624 -0.00625 2.14191 A30 1.49579 -0.00032 0.00000 -0.00389 -0.00388 1.49191 A31 2.07793 -0.00023 0.00000 -0.00315 -0.00317 2.07476 A32 2.07326 0.00006 0.00000 0.00302 0.00300 2.07626 A33 1.98042 0.00033 0.00000 0.00651 0.00648 1.98690 A34 0.99002 0.00021 0.00000 0.00471 0.00470 0.99473 D1 0.31652 0.00003 0.00000 0.00089 0.00090 0.31742 D2 3.09809 0.00006 0.00000 0.00406 0.00406 3.10215 D3 2.87365 -0.00009 0.00000 -0.00224 -0.00223 2.87142 D4 -0.62797 -0.00006 0.00000 0.00093 0.00093 -0.62704 D5 -1.16520 -0.00013 0.00000 -0.00396 -0.00397 -1.16917 D6 1.61637 -0.00011 0.00000 -0.00080 -0.00080 1.61556 D7 1.87651 -0.00028 0.00000 -0.00212 -0.00212 1.87439 D8 -1.82224 -0.00025 0.00000 -0.00366 -0.00365 -1.82589 D9 -0.07558 0.00002 0.00000 0.00272 0.00274 -0.07284 D10 -2.02236 -0.00015 0.00000 -0.00546 -0.00547 -2.02784 D11 2.18505 -0.00028 0.00000 -0.00672 -0.00671 2.17834 D12 0.16948 -0.00008 0.00000 -0.00672 -0.00673 0.16275 D13 0.62631 -0.00002 0.00000 0.00045 0.00045 0.62676 D14 -3.09707 -0.00002 0.00000 -0.00534 -0.00534 -3.10241 D15 -1.61485 0.00010 0.00000 -0.00096 -0.00096 -1.61581 D16 -2.87530 0.00001 0.00000 0.00361 0.00361 -2.87169 D17 -0.31550 0.00000 0.00000 -0.00218 -0.00218 -0.31768 D18 1.16672 0.00013 0.00000 0.00219 0.00220 1.16892 D19 -2.02751 0.00005 0.00000 0.00029 0.00029 -2.02722 D20 2.18221 -0.00001 0.00000 -0.00327 -0.00326 2.17895 D21 0.17023 -0.00011 0.00000 -0.00745 -0.00743 0.16280 D22 -1.87420 0.00033 0.00000 -0.00001 -0.00002 -1.87422 D23 1.82180 0.00020 0.00000 0.00419 0.00417 1.82597 D24 0.07514 -0.00002 0.00000 -0.00289 -0.00292 0.07222 D25 2.02262 0.00011 0.00000 0.00636 0.00636 2.02898 D26 -0.16862 0.00008 0.00000 0.00724 0.00726 -0.16136 D27 -2.18419 0.00025 0.00000 0.00713 0.00711 -2.17707 D28 2.02686 -0.00003 0.00000 0.00122 0.00121 2.02807 D29 -0.16954 0.00011 0.00000 0.00819 0.00817 -0.16137 D30 -2.18227 0.00001 0.00000 0.00436 0.00434 -2.17793 D31 -1.16238 -0.00013 0.00000 -0.00636 -0.00636 -1.16874 D32 1.61503 0.00007 0.00000 0.00136 0.00137 1.61640 D33 0.32373 -0.00010 0.00000 -0.00651 -0.00650 0.31723 D34 3.10115 0.00010 0.00000 0.00122 0.00123 3.10237 D35 2.86848 0.00000 0.00000 0.00286 0.00285 2.87132 D36 -0.63729 0.00020 0.00000 0.01058 0.01058 -0.62672 D37 -0.07623 0.00006 0.00000 0.00337 0.00336 -0.07288 D38 1.87901 0.00025 0.00000 -0.00442 -0.00439 1.87462 D39 -1.83005 0.00031 0.00000 0.00424 0.00426 -1.82578 D40 -1.61474 -0.00004 0.00000 -0.00181 -0.00182 -1.61656 D41 0.63695 -0.00028 0.00000 -0.01088 -0.01089 0.62606 D42 -3.10495 0.00011 0.00000 0.00268 0.00267 -3.10228 D43 1.16252 0.00016 0.00000 0.00605 0.00604 1.16857 D44 -2.86897 -0.00008 0.00000 -0.00303 -0.00302 -2.87199 D45 -0.32768 0.00031 0.00000 0.01054 0.01053 -0.31715 D46 0.07592 -0.00006 0.00000 -0.00371 -0.00370 0.07221 D47 -1.87859 -0.00014 0.00000 0.00443 0.00441 -1.87418 D48 1.83311 -0.00043 0.00000 -0.00753 -0.00756 1.82555 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.017770 0.001800 NO RMS Displacement 0.003406 0.001200 NO Predicted change in Energy=-3.942302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910253 -2.081006 -0.298814 2 6 0 -3.524230 -0.851015 -0.096145 3 1 0 -2.950268 -2.818462 0.483807 4 1 0 -2.899142 -2.499442 -1.288139 5 1 0 -3.755447 -0.559363 0.913308 6 6 0 -3.453050 0.142126 -1.065413 7 1 0 -3.474807 -0.140305 -2.101535 8 1 0 -3.906596 1.097501 -0.866709 9 6 0 -0.954715 -1.583099 -0.240353 10 6 0 -0.883656 -0.589819 -1.209124 11 1 0 -0.501579 -2.538552 -0.439637 12 1 0 -0.932369 -1.299810 0.795631 13 1 0 -0.652598 -0.880934 -2.218791 14 6 0 -1.497172 0.639855 -1.005357 15 1 0 -1.507977 1.056519 -0.015117 16 1 0 -1.457435 1.377934 -1.787391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389576 0.000000 3 H 1.076076 2.129936 0.000000 4 H 1.074233 2.128120 1.801161 0.000000 5 H 2.121082 1.075880 2.436456 3.056719 0.000000 6 C 2.413424 1.389559 3.379047 2.708191 2.121053 7 H 2.708292 2.128178 3.759211 2.560963 3.056737 8 H 3.379070 2.129950 4.251262 3.759064 2.436494 9 C 2.018776 2.675660 2.456168 2.391305 3.197354 10 C 2.675705 2.877426 3.479045 2.777605 3.571110 11 H 2.455787 3.478820 2.631953 2.543580 4.041696 12 H 2.391673 2.777486 2.544692 3.106350 2.920938 13 H 3.197419 3.571105 4.041948 2.921069 4.420534 14 C 3.146281 2.675505 4.035971 3.449735 3.196749 15 H 3.448322 2.776784 4.164686 4.025019 2.919618 16 H 4.036187 3.478530 4.999663 4.166751 4.040761 6 7 8 9 10 6 C 0.000000 7 H 1.074146 0.000000 8 H 1.076071 1.800944 0.000000 9 C 3.146236 3.449133 4.036278 0.000000 10 C 2.675478 2.777143 3.478859 1.389307 0.000000 11 H 4.035940 4.165763 4.999741 1.076074 2.129707 12 H 3.449130 4.025173 4.166113 1.074251 2.127323 13 H 3.196789 2.920127 4.041142 2.120973 1.075901 14 C 2.019108 2.391923 2.456417 2.412679 1.389252 15 H 2.392184 3.107080 2.545636 2.706365 2.127406 16 H 2.455800 2.544312 2.631480 3.378428 2.129710 11 12 13 14 15 11 H 0.000000 12 H 1.801652 0.000000 13 H 2.436369 3.056218 0.000000 14 C 3.378390 2.706449 2.120973 0.000000 15 H 3.757338 2.557523 3.056399 1.074384 0.000000 16 H 4.250760 3.757394 2.436463 1.076065 1.801893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976143 1.206891 0.256279 2 6 0 -1.411781 0.000059 -0.277291 3 1 0 -1.300431 2.125694 -0.200426 4 1 0 -0.822875 1.280880 1.316944 5 1 0 -1.801954 -0.000210 -1.279928 6 6 0 -0.976398 -1.206533 0.256987 7 1 0 -0.822841 -1.280083 1.317552 8 1 0 -1.301046 -2.125568 -0.198982 9 6 0 0.976475 1.206271 -0.256304 10 6 0 1.411658 -0.000319 0.277483 11 1 0 1.300839 2.125102 0.200287 12 1 0 0.823654 1.279119 -1.317130 13 1 0 1.801810 -0.000649 1.280151 14 6 0 0.976179 -1.206407 -0.257056 15 1 0 0.822725 -1.278403 -1.317984 16 1 0 1.300176 -2.125659 0.198926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886132 4.0383364 2.4727143 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7845009262 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619320805 A.U. after 11 cycles Convg = 0.3243D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148041 0.000139838 0.000096523 2 6 0.000053521 0.000006138 -0.000153988 3 1 0.000038443 0.000024850 -0.000021462 4 1 -0.000041608 0.000091530 -0.000056527 5 1 -0.000091997 -0.000027923 -0.000022207 6 6 -0.000175690 -0.000100319 0.000318569 7 1 0.000051339 -0.000150941 -0.000040207 8 1 0.000058456 -0.000003886 0.000016927 9 6 0.000115834 -0.000031090 -0.000030071 10 6 0.000025365 -0.000039435 -0.000171689 11 1 -0.000027196 0.000022319 0.000077667 12 1 -0.000012128 -0.000013927 0.000010482 13 1 0.000071168 0.000034420 0.000025025 14 6 0.000124926 0.000037958 -0.000032650 15 1 -0.000029670 -0.000019506 -0.000104880 16 1 -0.000012722 0.000029974 0.000088488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318569 RMS 0.000088623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262846 RMS 0.000057015 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.07667 0.00884 0.01105 0.01307 0.01378 Eigenvalues --- 0.02114 0.02391 0.02444 0.03066 0.03521 Eigenvalues --- 0.03614 0.03882 0.04379 0.04853 0.05664 Eigenvalues --- 0.06782 0.07052 0.07461 0.07949 0.08240 Eigenvalues --- 0.08997 0.10162 0.10540 0.10805 0.13773 Eigenvalues --- 0.14084 0.17900 0.19043 0.20318 0.25170 Eigenvalues --- 0.34973 0.35368 0.38476 0.38734 0.39078 Eigenvalues --- 0.40110 0.40213 0.40287 0.40515 0.44420 Eigenvalues --- 0.50600 0.55688 Eigenvectors required to have negative eigenvalues: A6 A20 A10 A27 A15 1 0.21437 0.21335 -0.21246 -0.21062 -0.19217 A34 A29 A17 D38 D22 1 0.18985 -0.18886 0.18598 0.18318 0.17979 RFO step: Lambda0=1.193263430D-08 Lambda=-4.75057116D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00161471 RMS(Int)= 0.00000214 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62592 -0.00020 0.00000 -0.00062 -0.00062 2.62529 R2 2.03349 -0.00003 0.00000 -0.00014 -0.00014 2.03335 R3 2.03001 0.00004 0.00000 -0.00022 -0.00022 2.02978 R4 4.51961 0.00004 0.00000 -0.00224 -0.00225 4.51736 R5 2.03312 -0.00001 0.00000 -0.00007 -0.00007 2.03305 R6 2.62589 -0.00026 0.00000 -0.00103 -0.00103 2.62486 R7 4.51891 0.00005 0.00000 -0.00137 -0.00137 4.51754 R8 2.02984 0.00010 0.00000 0.00037 0.00037 2.03021 R9 2.03348 -0.00002 0.00000 -0.00010 -0.00010 2.03338 R10 4.52057 0.00001 0.00000 -0.00254 -0.00254 4.51803 R11 4.52008 0.00006 0.00000 -0.00186 -0.00186 4.51822 R12 2.62541 0.00005 0.00000 0.00050 0.00050 2.62591 R13 2.03349 -0.00005 0.00000 -0.00019 -0.00019 2.03329 R14 2.03004 0.00002 0.00000 -0.00020 -0.00020 2.02984 R15 2.03316 -0.00002 0.00000 -0.00015 -0.00015 2.03301 R16 2.62531 0.00001 0.00000 0.00025 0.00025 2.62555 R17 2.03029 -0.00004 0.00000 -0.00083 -0.00083 2.02946 R18 2.03347 -0.00004 0.00000 -0.00018 -0.00018 2.03329 A1 2.07614 -0.00001 0.00000 0.00083 0.00083 2.07697 A2 2.07565 -0.00001 0.00000 -0.00155 -0.00155 2.07410 A3 1.58034 0.00008 0.00000 0.00012 0.00012 1.58045 A4 1.98586 0.00001 0.00000 0.00069 0.00069 1.98654 A5 1.49250 -0.00001 0.00000 0.00091 0.00091 1.49341 A6 2.14137 -0.00006 0.00000 -0.00051 -0.00051 2.14086 A7 2.06207 0.00003 0.00000 0.00116 0.00116 2.06323 A8 2.10397 -0.00006 0.00000 -0.00168 -0.00168 2.10228 A9 2.06205 0.00003 0.00000 0.00127 0.00127 2.06332 A10 0.99514 0.00006 0.00000 0.00091 0.00091 0.99605 A11 2.07588 -0.00003 0.00000 -0.00203 -0.00203 2.07385 A12 2.07619 -0.00001 0.00000 0.00098 0.00098 2.07718 A13 1.57939 0.00011 0.00000 0.00070 0.00070 1.58008 A14 1.98562 0.00004 0.00000 0.00126 0.00126 1.98688 A15 2.14181 -0.00011 0.00000 -0.00104 -0.00104 2.14077 A16 1.49298 -0.00001 0.00000 0.00047 0.00047 1.49345 A17 0.99492 0.00008 0.00000 0.00107 0.00107 0.99599 A18 1.58082 -0.00004 0.00000 -0.00112 -0.00112 1.57969 A19 1.49173 0.00005 0.00000 0.00133 0.00133 1.49306 A20 2.14186 -0.00006 0.00000 -0.00116 -0.00116 2.14069 A21 2.07616 0.00001 0.00000 0.00118 0.00118 2.07735 A22 2.07472 0.00008 0.00000 -0.00020 -0.00020 2.07452 A23 1.98667 -0.00006 0.00000 -0.00015 -0.00015 1.98652 A24 2.06226 0.00005 0.00000 0.00098 0.00098 2.06323 A25 2.10361 -0.00009 0.00000 -0.00132 -0.00132 2.10229 A26 2.06233 0.00004 0.00000 0.00071 0.00071 2.06305 A27 0.99483 0.00006 0.00000 0.00130 0.00130 0.99613 A28 1.58001 -0.00003 0.00000 -0.00084 -0.00084 1.57916 A29 2.14191 -0.00006 0.00000 -0.00084 -0.00084 2.14107 A30 1.49191 0.00007 0.00000 0.00171 0.00171 1.49361 A31 2.07476 0.00007 0.00000 -0.00025 -0.00025 2.07450 A32 2.07626 0.00002 0.00000 0.00125 0.00125 2.07751 A33 1.98690 -0.00007 0.00000 -0.00070 -0.00070 1.98620 A34 0.99473 0.00009 0.00000 0.00130 0.00130 0.99603 D1 0.31742 -0.00001 0.00000 -0.00246 -0.00245 0.31496 D2 3.10215 0.00001 0.00000 0.00016 0.00016 3.10230 D3 2.87142 -0.00002 0.00000 -0.00229 -0.00229 2.86913 D4 -0.62704 0.00000 0.00000 0.00032 0.00032 -0.62672 D5 -1.16917 -0.00004 0.00000 -0.00353 -0.00353 -1.17270 D6 1.61556 -0.00003 0.00000 -0.00092 -0.00092 1.61464 D7 1.87439 0.00006 0.00000 0.00027 0.00027 1.87466 D8 -1.82589 0.00005 0.00000 0.00052 0.00052 -1.82537 D9 -0.07284 0.00001 0.00000 0.00193 0.00194 -0.07090 D10 -2.02784 -0.00005 0.00000 -0.00231 -0.00231 -2.03014 D11 2.17834 -0.00003 0.00000 -0.00310 -0.00310 2.17524 D12 0.16275 -0.00002 0.00000 -0.00443 -0.00443 0.15832 D13 0.62676 -0.00002 0.00000 -0.00042 -0.00042 0.62634 D14 -3.10241 0.00001 0.00000 0.00039 0.00039 -3.10202 D15 -1.61581 0.00006 0.00000 0.00127 0.00127 -1.61454 D16 -2.87169 0.00000 0.00000 0.00217 0.00217 -2.86952 D17 -0.31768 0.00002 0.00000 0.00298 0.00298 -0.31470 D18 1.16892 0.00007 0.00000 0.00386 0.00386 1.17279 D19 -2.02722 -0.00007 0.00000 -0.00279 -0.00279 -2.03001 D20 2.17895 -0.00007 0.00000 -0.00403 -0.00403 2.17492 D21 0.16280 -0.00002 0.00000 -0.00449 -0.00449 0.15831 D22 -1.87422 -0.00005 0.00000 -0.00013 -0.00014 -1.87435 D23 1.82597 -0.00006 0.00000 -0.00089 -0.00089 1.82508 D24 0.07222 -0.00001 0.00000 -0.00184 -0.00184 0.07037 D25 2.02898 0.00002 0.00000 0.00164 0.00164 2.03063 D26 -0.16136 0.00003 0.00000 0.00417 0.00417 -0.15719 D27 -2.17707 0.00001 0.00000 0.00256 0.00256 -2.17452 D28 2.02807 0.00006 0.00000 0.00276 0.00276 2.03084 D29 -0.16137 0.00002 0.00000 0.00415 0.00415 -0.15722 D30 -2.17793 0.00007 0.00000 0.00403 0.00403 -2.17390 D31 -1.16874 -0.00005 0.00000 -0.00241 -0.00241 -1.17115 D32 1.61640 -0.00007 0.00000 -0.00110 -0.00110 1.61530 D33 0.31723 -0.00001 0.00000 -0.00156 -0.00156 0.31567 D34 3.10237 -0.00002 0.00000 -0.00025 -0.00025 3.10212 D35 2.87132 0.00001 0.00000 -0.00010 -0.00010 2.87123 D36 -0.62672 0.00000 0.00000 0.00121 0.00121 -0.62550 D37 -0.07288 0.00001 0.00000 0.00199 0.00199 -0.07089 D38 1.87462 -0.00002 0.00000 -0.00082 -0.00082 1.87381 D39 -1.82578 0.00002 0.00000 0.00101 0.00101 -1.82478 D40 -1.61656 0.00008 0.00000 0.00121 0.00121 -1.61536 D41 0.62606 0.00001 0.00000 -0.00054 -0.00054 0.62552 D42 -3.10228 0.00002 0.00000 -0.00023 -0.00023 -3.10251 D43 1.16857 0.00007 0.00000 0.00257 0.00257 1.17113 D44 -2.87199 0.00000 0.00000 0.00082 0.00082 -2.87117 D45 -0.31715 0.00001 0.00000 0.00113 0.00113 -0.31602 D46 0.07221 -0.00001 0.00000 -0.00180 -0.00180 0.07041 D47 -1.87418 0.00003 0.00000 0.00037 0.00037 -1.87381 D48 1.82555 0.00000 0.00000 -0.00054 -0.00055 1.82501 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.007088 0.001800 NO RMS Displacement 0.001614 0.001200 NO Predicted change in Energy=-2.369161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.910426 -2.079871 -0.298423 2 6 0 -3.524957 -0.850705 -0.094693 3 1 0 -2.949830 -2.818687 0.482847 4 1 0 -2.899489 -2.495814 -1.288672 5 1 0 -3.759197 -0.560190 0.914352 6 6 0 -3.452906 0.141626 -1.063947 7 1 0 -3.473685 -0.143415 -2.099576 8 1 0 -3.905797 1.097575 -0.866807 9 6 0 -0.954276 -1.582892 -0.241011 10 6 0 -0.882774 -0.590119 -1.210652 11 1 0 -0.501917 -2.538981 -0.438452 12 1 0 -0.933227 -1.298614 0.794619 13 1 0 -0.650419 -0.880826 -2.220053 14 6 0 -1.496718 0.639379 -1.006225 15 1 0 -1.507729 1.055015 -0.016033 16 1 0 -1.457942 1.378648 -1.787051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389246 0.000000 3 H 1.076004 2.130088 0.000000 4 H 1.074114 2.126777 1.801405 0.000000 5 H 2.121478 1.075843 2.437639 3.055987 0.000000 6 C 2.411506 1.389016 3.377737 2.704230 2.121327 7 H 2.703937 2.126604 3.755051 2.553634 3.055975 8 H 3.377868 2.130022 4.251182 3.755406 2.437664 9 C 2.019110 2.676922 2.456297 2.390580 3.201307 10 C 2.676359 2.880000 3.479537 2.775770 3.576360 11 H 2.455871 3.479543 2.630457 2.544227 4.044202 12 H 2.390485 2.776430 2.544506 3.104767 2.923306 13 H 3.199688 3.575057 4.043299 2.921297 4.426263 14 C 3.145453 2.676751 4.035727 3.446300 3.200999 15 H 3.445986 2.776179 4.163425 4.020572 2.922946 16 H 4.035725 3.479460 4.999579 4.163880 4.043816 6 7 8 9 10 6 C 0.000000 7 H 1.074341 0.000000 8 H 1.076017 1.801804 0.000000 9 C 3.145527 3.445835 4.035840 0.000000 10 C 2.676294 2.775346 3.479254 1.389574 0.000000 11 H 4.035497 4.162868 4.999443 1.075972 2.130589 12 H 3.446352 4.020544 4.163920 1.074144 2.127351 13 H 3.199363 2.920465 4.042627 2.121752 1.075820 14 C 2.019347 2.390937 2.456225 2.412112 1.389382 15 H 2.390841 3.105216 2.544869 2.704715 2.127005 16 H 2.456214 2.545106 2.630180 3.378556 2.130515 11 12 13 14 15 11 H 0.000000 12 H 1.801388 0.000000 13 H 2.438367 3.056595 0.000000 14 C 3.378456 2.704881 2.121467 0.000000 15 H 3.755916 2.554757 3.056168 1.073943 0.000000 16 H 4.252119 3.756072 2.438197 1.075970 1.801033 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976439 1.205617 0.256628 2 6 0 -1.413149 -0.000401 -0.277048 3 1 0 -1.300872 2.125261 -0.198106 4 1 0 -0.821612 1.277053 1.317121 5 1 0 -1.807419 -0.000587 -1.278042 6 6 0 -0.976080 -1.205889 0.256933 7 1 0 -0.820933 -1.276581 1.317659 8 1 0 -1.299859 -2.125921 -0.197513 9 6 0 0.976285 1.206293 -0.256865 10 6 0 1.412978 0.000151 0.277397 11 1 0 1.299593 2.126238 0.197986 12 1 0 0.821274 1.277749 -1.317361 13 1 0 1.805478 -0.000024 1.279062 14 6 0 0.976739 -1.205820 -0.257126 15 1 0 0.821804 -1.277008 -1.317447 16 1 0 1.300545 -2.125881 0.197129 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5927804 4.0347846 2.4724098 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7904864004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321140 A.U. after 9 cycles Convg = 0.9516D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046488 -0.000206484 -0.000001234 2 6 0.000105783 -0.000002035 0.000197781 3 1 -0.000005187 -0.000020565 -0.000014658 4 1 -0.000013700 -0.000095833 -0.000074091 5 1 0.000072768 0.000019101 0.000010739 6 6 -0.000192703 0.000118811 -0.000319109 7 1 -0.000029544 0.000114695 0.000041303 8 1 -0.000020135 -0.000018729 -0.000043817 9 6 -0.000052214 0.000105023 -0.000099745 10 6 -0.000147593 -0.000014463 0.000212516 11 1 0.000043865 0.000008911 -0.000017915 12 1 0.000092804 0.000031890 0.000062602 13 1 0.000001192 -0.000022652 -0.000000902 14 6 0.000138297 -0.000085661 -0.000111768 15 1 0.000033281 0.000091359 0.000207931 16 1 0.000019572 -0.000023367 -0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319109 RMS 0.000101056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000280891 RMS 0.000055847 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07730 0.00627 0.01147 0.01343 0.01597 Eigenvalues --- 0.01939 0.02372 0.02421 0.02985 0.03518 Eigenvalues --- 0.03579 0.03895 0.04420 0.04865 0.05650 Eigenvalues --- 0.06859 0.07043 0.07532 0.07947 0.08247 Eigenvalues --- 0.09014 0.10179 0.10327 0.10896 0.13780 Eigenvalues --- 0.14091 0.18182 0.19090 0.20408 0.25240 Eigenvalues --- 0.34977 0.35332 0.38500 0.38784 0.39079 Eigenvalues --- 0.40112 0.40218 0.40283 0.40517 0.44995 Eigenvalues --- 0.50601 0.55840 Eigenvectors required to have negative eigenvalues: A6 A10 A20 A27 A15 1 0.21468 -0.21133 0.20960 -0.20736 -0.19324 A34 A29 A17 D22 D38 1 0.19324 -0.19187 0.18755 0.18000 0.17980 RFO step: Lambda0=2.607048617D-08 Lambda=-2.63742090D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073536 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62529 0.00019 0.00000 0.00007 0.00007 2.62537 R2 2.03335 0.00000 0.00000 -0.00002 -0.00002 2.03333 R3 2.02978 0.00005 0.00000 0.00034 0.00034 2.03012 R4 4.51736 0.00004 0.00000 0.00296 0.00296 4.52033 R5 2.03305 0.00000 0.00000 0.00002 0.00002 2.03307 R6 2.62486 0.00028 0.00000 0.00064 0.00064 2.62550 R7 4.51754 0.00006 0.00000 0.00230 0.00230 4.51984 R8 2.03021 -0.00009 0.00000 -0.00033 -0.00033 2.02988 R9 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03332 R10 4.51803 0.00010 0.00000 0.00238 0.00238 4.52041 R11 4.51822 0.00003 0.00000 0.00224 0.00224 4.52046 R12 2.62591 -0.00013 0.00000 -0.00062 -0.00062 2.62529 R13 2.03329 0.00001 0.00000 0.00000 0.00000 2.03329 R14 2.02984 0.00002 0.00000 -0.00001 -0.00001 2.02983 R15 2.03301 0.00001 0.00000 0.00007 0.00007 2.03308 R16 2.62555 -0.00006 0.00000 -0.00018 -0.00018 2.62538 R17 2.02946 0.00013 0.00000 0.00065 0.00065 2.03011 R18 2.03329 0.00002 0.00000 0.00002 0.00002 2.03331 A1 2.07697 0.00004 0.00000 0.00028 0.00028 2.07725 A2 2.07410 0.00001 0.00000 0.00071 0.00071 2.07481 A3 1.58045 -0.00007 0.00000 -0.00088 -0.00088 1.57957 A4 1.98654 -0.00002 0.00000 0.00003 0.00003 1.98657 A5 1.49341 0.00001 0.00000 -0.00049 -0.00049 1.49292 A6 2.14086 0.00004 0.00000 -0.00042 -0.00042 2.14044 A7 2.06323 -0.00002 0.00000 -0.00029 -0.00029 2.06294 A8 2.10228 0.00004 0.00000 0.00072 0.00072 2.10301 A9 2.06332 -0.00002 0.00000 -0.00046 -0.00046 2.06286 A10 0.99605 -0.00004 0.00000 0.00019 0.00019 0.99624 A11 2.07385 0.00002 0.00000 0.00079 0.00079 2.07465 A12 2.07718 0.00005 0.00000 0.00003 0.00003 2.07720 A13 1.58008 -0.00010 0.00000 -0.00087 -0.00087 1.57921 A14 1.98688 -0.00004 0.00000 -0.00044 -0.00044 1.98644 A15 2.14077 0.00006 0.00000 0.00036 0.00036 2.14112 A16 1.49345 0.00001 0.00000 -0.00020 -0.00020 1.49324 A17 0.99599 -0.00001 0.00000 -0.00018 -0.00018 0.99582 A18 1.57969 0.00004 0.00000 -0.00007 -0.00007 1.57963 A19 1.49306 -0.00002 0.00000 0.00007 0.00007 1.49313 A20 2.14069 0.00004 0.00000 0.00026 0.00026 2.14096 A21 2.07735 0.00000 0.00000 -0.00007 -0.00007 2.07727 A22 2.07452 -0.00005 0.00000 0.00000 0.00000 2.07452 A23 1.98652 0.00002 0.00000 -0.00009 -0.00009 1.98643 A24 2.06323 -0.00007 0.00000 -0.00039 -0.00039 2.06285 A25 2.10229 0.00011 0.00000 0.00086 0.00086 2.10315 A26 2.06305 -0.00003 0.00000 -0.00022 -0.00022 2.06283 A27 0.99613 -0.00004 0.00000 -0.00013 -0.00013 0.99600 A28 1.57916 0.00005 0.00000 -0.00001 -0.00001 1.57915 A29 2.14107 -0.00002 0.00000 -0.00011 -0.00011 2.14096 A30 1.49361 -0.00003 0.00000 -0.00077 -0.00077 1.49285 A31 2.07450 -0.00005 0.00000 0.00000 0.00000 2.07450 A32 2.07751 0.00000 0.00000 -0.00021 -0.00021 2.07730 A33 1.98620 0.00005 0.00000 0.00065 0.00065 1.98685 A34 0.99603 -0.00003 0.00000 -0.00018 -0.00018 0.99585 D1 0.31496 0.00000 0.00000 0.00034 0.00034 0.31530 D2 3.10230 0.00000 0.00000 0.00015 0.00015 3.10245 D3 2.86913 0.00003 0.00000 0.00222 0.00222 2.87135 D4 -0.62672 0.00004 0.00000 0.00203 0.00203 -0.62468 D5 -1.17270 0.00003 0.00000 0.00140 0.00140 -1.17130 D6 1.61464 0.00004 0.00000 0.00121 0.00121 1.61586 D7 1.87466 -0.00007 0.00000 -0.00129 -0.00129 1.87338 D8 -1.82537 -0.00002 0.00000 0.00057 0.00057 -1.82480 D9 -0.07090 -0.00001 0.00000 -0.00030 -0.00030 -0.07120 D10 -2.03014 0.00004 0.00000 0.00077 0.00077 -2.02938 D11 2.17524 0.00000 0.00000 0.00039 0.00039 2.17563 D12 0.15832 0.00001 0.00000 0.00078 0.00078 0.15911 D13 0.62634 -0.00004 0.00000 -0.00147 -0.00147 0.62486 D14 -3.10202 -0.00001 0.00000 -0.00093 -0.00093 -3.10295 D15 -1.61454 -0.00005 0.00000 -0.00165 -0.00165 -1.61619 D16 -2.86952 -0.00004 0.00000 -0.00163 -0.00163 -2.87115 D17 -0.31470 0.00000 0.00000 -0.00108 -0.00108 -0.31578 D18 1.17279 -0.00004 0.00000 -0.00180 -0.00180 1.17098 D19 -2.03001 0.00003 0.00000 0.00077 0.00077 -2.02924 D20 2.17492 0.00003 0.00000 0.00084 0.00084 2.17576 D21 0.15831 0.00001 0.00000 0.00085 0.00085 0.15916 D22 -1.87435 0.00010 0.00000 0.00068 0.00068 -1.87367 D23 1.82508 0.00004 0.00000 0.00004 0.00004 1.82512 D24 0.07037 0.00002 0.00000 0.00043 0.00043 0.07081 D25 2.03063 -0.00006 0.00000 -0.00051 -0.00051 2.03011 D26 -0.15719 -0.00003 0.00000 -0.00100 -0.00100 -0.15819 D27 -2.17452 -0.00001 0.00000 -0.00041 -0.00041 -2.17493 D28 2.03084 -0.00006 0.00000 -0.00102 -0.00102 2.02981 D29 -0.15722 -0.00002 0.00000 -0.00096 -0.00096 -0.15818 D30 -2.17390 -0.00006 0.00000 -0.00120 -0.00120 -2.17511 D31 -1.17115 0.00001 0.00000 0.00012 0.00012 -1.17103 D32 1.61530 0.00006 0.00000 0.00087 0.00087 1.61617 D33 0.31567 0.00001 0.00000 0.00016 0.00016 0.31583 D34 3.10212 0.00006 0.00000 0.00091 0.00091 3.10303 D35 2.87123 -0.00004 0.00000 -0.00016 -0.00016 2.87107 D36 -0.62550 0.00000 0.00000 0.00059 0.00059 -0.62491 D37 -0.07089 -0.00001 0.00000 -0.00036 -0.00036 -0.07125 D38 1.87381 0.00004 0.00000 -0.00023 -0.00023 1.87358 D39 -1.82478 -0.00002 0.00000 -0.00053 -0.00053 -1.82531 D40 -1.61536 -0.00004 0.00000 -0.00083 -0.00083 -1.61619 D41 0.62552 -0.00005 0.00000 -0.00097 -0.00097 0.62455 D42 -3.10251 -0.00003 0.00000 0.00005 0.00005 -3.10246 D43 1.17113 0.00000 0.00000 -0.00011 -0.00011 1.17102 D44 -2.87117 -0.00001 0.00000 -0.00026 -0.00026 -2.87143 D45 -0.31602 0.00000 0.00000 0.00076 0.00076 -0.31526 D46 0.07041 0.00001 0.00000 0.00038 0.00038 0.07079 D47 -1.87381 -0.00001 0.00000 0.00049 0.00049 -1.87333 D48 1.82501 0.00000 0.00000 -0.00021 -0.00021 1.82479 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.004038 0.001800 NO RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-1.305669D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911287 -2.080586 -0.298707 2 6 0 -3.524599 -0.850768 -0.094975 3 1 0 -2.950256 -2.819112 0.482844 4 1 0 -2.899887 -2.496958 -1.288963 5 1 0 -3.757060 -0.559615 0.914308 6 6 0 -3.453505 0.141741 -1.064600 7 1 0 -3.474542 -0.142553 -2.100251 8 1 0 -3.906357 1.097619 -0.867179 9 6 0 -0.954035 -1.582849 -0.240746 10 6 0 -0.883202 -0.590096 -1.209985 11 1 0 -0.501138 -2.538624 -0.438474 12 1 0 -0.932738 -1.298773 0.794927 13 1 0 -0.650906 -0.880916 -2.219408 14 6 0 -1.496476 0.639688 -1.005897 15 1 0 -1.507650 1.055524 -0.015417 16 1 0 -1.457652 1.378408 -1.787255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074291 2.127395 1.801560 0.000000 5 H 2.121342 1.075854 2.437708 3.056541 0.000000 6 C 2.412329 1.389352 3.378534 2.705469 2.121349 7 H 2.705326 2.127253 3.756491 2.555707 3.056358 8 H 3.378507 2.130316 4.251761 3.756576 2.437706 9 C 2.020380 2.676750 2.456996 2.391797 3.199705 10 C 2.676773 2.878919 3.479496 2.776576 3.573879 11 H 2.457265 3.479679 2.631669 2.545401 4.043207 12 H 2.392053 2.776757 2.545428 3.106110 2.921883 13 H 3.199629 3.573827 4.042992 2.921513 4.423981 14 C 3.146696 2.676662 4.036474 3.447932 3.199337 15 H 3.447555 2.776394 4.164394 4.022483 2.921114 16 H 4.036517 3.479268 5.000039 4.164948 4.042481 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075989 1.801376 0.000000 9 C 3.146474 3.447487 4.036525 0.000000 10 C 2.676411 2.776312 3.479276 1.389245 0.000000 11 H 4.036441 4.164587 5.000157 1.075973 2.130250 12 H 3.447780 4.022395 4.165057 1.074137 2.127052 13 H 3.199058 2.921010 4.042411 2.121250 1.075859 14 C 2.020237 2.392123 2.456923 2.412337 1.389290 15 H 2.392099 3.106539 2.545795 2.705231 2.127203 16 H 2.456625 2.545414 2.630882 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801329 0.000000 13 H 2.437653 3.056183 0.000000 14 C 3.378510 2.705254 2.121281 0.000000 15 H 3.756320 2.555366 3.056368 1.074288 0.000000 16 H 4.251737 3.756394 2.437650 1.075980 1.801711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976349 -1.206494 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 0.976549 1.206540 -0.256596 10 6 0 1.412373 0.000466 0.277676 11 1 0 1.300063 2.126280 0.198522 12 1 0 0.822372 1.278218 -1.317191 13 1 0 1.804189 0.000446 1.279650 14 6 0 0.977417 -1.205797 -0.256989 15 1 0 0.822955 -1.277147 -1.317718 16 1 0 1.301161 -2.125456 0.198150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907167 4.0341978 2.4718668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651606194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322368 A.U. after 10 cycles Convg = 0.2329D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010225 0.000013568 -0.000044925 2 6 -0.000005107 -0.000005989 -0.000050476 3 1 -0.000017036 0.000005913 -0.000002290 4 1 -0.000040814 0.000008621 0.000042568 5 1 0.000002010 -0.000007284 -0.000004956 6 6 0.000000656 -0.000021085 0.000084624 7 1 -0.000006382 -0.000014934 -0.000052767 8 1 -0.000005361 -0.000003200 0.000017447 9 6 0.000040747 0.000049755 -0.000012989 10 6 0.000044428 -0.000007239 -0.000049491 11 1 -0.000010527 -0.000012296 -0.000026960 12 1 0.000003204 0.000010860 0.000083635 13 1 -0.000001351 0.000002882 0.000002747 14 6 -0.000068529 -0.000054264 0.000053248 15 1 0.000013250 0.000026403 -0.000052780 16 1 0.000040587 0.000008290 0.000013365 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084624 RMS 0.000033172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058716 RMS 0.000015947 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 23 24 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07760 0.00809 0.00998 0.01424 0.01522 Eigenvalues --- 0.01925 0.02360 0.02441 0.02939 0.03469 Eigenvalues --- 0.03611 0.03783 0.04503 0.04878 0.05639 Eigenvalues --- 0.06875 0.07037 0.07556 0.07953 0.08251 Eigenvalues --- 0.09029 0.10183 0.10464 0.10972 0.13783 Eigenvalues --- 0.14099 0.18407 0.19102 0.20934 0.25283 Eigenvalues --- 0.34981 0.35354 0.38530 0.38817 0.39079 Eigenvalues --- 0.40117 0.40220 0.40282 0.40524 0.45495 Eigenvalues --- 0.50602 0.56027 Eigenvectors required to have negative eigenvalues: A6 A10 A20 A27 A15 1 0.21529 -0.21274 0.21171 -0.20871 -0.19139 A34 A29 A17 D38 D22 1 0.19122 -0.19006 0.18590 0.18183 0.17682 RFO step: Lambda0=8.175868940D-10 Lambda=-3.44713304D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029536 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00005 0.00000 -0.00005 -0.00005 2.62532 R2 2.03333 -0.00001 0.00000 -0.00002 -0.00002 2.03331 R3 2.03012 -0.00004 0.00000 -0.00037 -0.00037 2.02975 R4 4.52033 0.00004 0.00000 0.00060 0.00060 4.52092 R5 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R6 2.62550 -0.00005 0.00000 -0.00021 -0.00021 2.62528 R7 4.51984 0.00001 0.00000 0.00143 0.00143 4.52127 R8 2.02988 0.00005 0.00000 0.00038 0.00038 2.03027 R9 2.03332 0.00000 0.00000 0.00000 0.00000 2.03333 R10 4.52041 0.00000 0.00000 0.00110 0.00110 4.52151 R11 4.52046 0.00002 0.00000 0.00057 0.00057 4.52103 R12 2.62529 0.00000 0.00000 -0.00003 -0.00003 2.62526 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R14 2.02983 0.00006 0.00000 0.00044 0.00044 2.03026 R15 2.03308 0.00000 0.00000 -0.00001 -0.00001 2.03307 R16 2.62538 0.00000 0.00000 -0.00008 -0.00008 2.62529 R17 2.03011 -0.00003 0.00000 -0.00026 -0.00026 2.02985 R18 2.03331 0.00000 0.00000 0.00000 0.00000 2.03331 A1 2.07725 -0.00001 0.00000 -0.00015 -0.00015 2.07710 A2 2.07481 0.00000 0.00000 0.00001 0.00001 2.07482 A3 1.57957 0.00000 0.00000 0.00001 0.00001 1.57959 A4 1.98657 0.00000 0.00000 -0.00028 -0.00028 1.98629 A5 1.49292 0.00000 0.00000 0.00017 0.00017 1.49309 A6 2.14044 0.00002 0.00000 0.00054 0.00054 2.14098 A7 2.06294 -0.00001 0.00000 -0.00015 -0.00015 2.06279 A8 2.10301 0.00000 0.00000 0.00009 0.00009 2.10310 A9 2.06286 0.00000 0.00000 0.00000 0.00000 2.06285 A10 0.99624 0.00001 0.00000 -0.00023 -0.00023 0.99601 A11 2.07465 0.00000 0.00000 0.00024 0.00024 2.07489 A12 2.07720 -0.00001 0.00000 0.00001 0.00001 2.07721 A13 1.57921 0.00002 0.00000 0.00008 0.00008 1.57929 A14 1.98644 0.00001 0.00000 0.00019 0.00019 1.98663 A15 2.14112 -0.00002 0.00000 -0.00051 -0.00051 2.14061 A16 1.49324 0.00000 0.00000 -0.00039 -0.00039 1.49285 A17 0.99582 0.00000 0.00000 0.00022 0.00022 0.99604 A18 1.57963 0.00000 0.00000 -0.00025 -0.00025 1.57938 A19 1.49313 0.00000 0.00000 -0.00066 -0.00066 1.49247 A20 2.14096 -0.00002 0.00000 -0.00053 -0.00053 2.14043 A21 2.07727 -0.00002 0.00000 -0.00015 -0.00015 2.07713 A22 2.07452 0.00002 0.00000 0.00044 0.00044 2.07496 A23 1.98643 0.00001 0.00000 0.00046 0.00046 1.98689 A24 2.06285 0.00002 0.00000 0.00001 0.00001 2.06286 A25 2.10315 -0.00003 0.00000 0.00015 0.00015 2.10330 A26 2.06283 0.00001 0.00000 -0.00010 -0.00010 2.06273 A27 0.99600 0.00000 0.00000 0.00018 0.00018 0.99619 A28 1.57915 0.00000 0.00000 0.00014 0.00014 1.57929 A29 2.14096 0.00001 0.00000 0.00025 0.00025 2.14121 A30 1.49285 0.00002 0.00000 0.00027 0.00027 1.49312 A31 2.07450 0.00001 0.00000 0.00025 0.00025 2.07475 A32 2.07730 -0.00001 0.00000 -0.00020 -0.00020 2.07711 A33 1.98685 -0.00001 0.00000 -0.00047 -0.00047 1.98638 A34 0.99585 0.00001 0.00000 -0.00005 -0.00005 0.99580 D1 0.31530 0.00001 0.00000 0.00093 0.00093 0.31623 D2 3.10245 0.00001 0.00000 0.00073 0.00073 3.10318 D3 2.87135 -0.00001 0.00000 0.00005 0.00005 2.87140 D4 -0.62468 -0.00001 0.00000 -0.00015 -0.00015 -0.62484 D5 -1.17130 0.00001 0.00000 0.00073 0.00073 -1.17057 D6 1.61586 0.00001 0.00000 0.00052 0.00052 1.61638 D7 1.87338 0.00001 0.00000 0.00031 0.00031 1.87369 D8 -1.82480 -0.00001 0.00000 -0.00049 -0.00049 -1.82529 D9 -0.07120 0.00000 0.00000 -0.00017 -0.00017 -0.07137 D10 -2.02938 0.00000 0.00000 0.00009 0.00009 -2.02929 D11 2.17563 0.00001 0.00000 0.00025 0.00025 2.17588 D12 0.15911 0.00000 0.00000 0.00036 0.00036 0.15947 D13 0.62486 0.00000 0.00000 -0.00047 -0.00047 0.62439 D14 -3.10295 0.00000 0.00000 0.00039 0.00039 -3.10256 D15 -1.61619 0.00001 0.00000 -0.00001 -0.00001 -1.61619 D16 -2.87115 0.00000 0.00000 -0.00070 -0.00070 -2.87186 D17 -0.31578 0.00000 0.00000 0.00016 0.00016 -0.31563 D18 1.17098 0.00001 0.00000 -0.00024 -0.00024 1.17074 D19 -2.02924 -0.00002 0.00000 0.00015 0.00015 -2.02909 D20 2.17576 0.00001 0.00000 0.00026 0.00026 2.17602 D21 0.15916 0.00000 0.00000 0.00026 0.00026 0.15942 D22 -1.87367 0.00000 0.00000 0.00039 0.00039 -1.87328 D23 1.82512 0.00000 0.00000 -0.00037 -0.00037 1.82475 D24 0.07081 0.00000 0.00000 0.00030 0.00030 0.07111 D25 2.03011 -0.00001 0.00000 -0.00061 -0.00061 2.02951 D26 -0.15819 -0.00001 0.00000 -0.00074 -0.00074 -0.15893 D27 -2.17493 -0.00002 0.00000 -0.00059 -0.00059 -2.17552 D28 2.02981 0.00001 0.00000 -0.00026 -0.00026 2.02955 D29 -0.15818 -0.00001 0.00000 -0.00081 -0.00081 -0.15898 D30 -2.17511 0.00000 0.00000 -0.00048 -0.00048 -2.17558 D31 -1.17103 -0.00001 0.00000 -0.00020 -0.00020 -1.17124 D32 1.61617 -0.00002 0.00000 -0.00003 -0.00003 1.61614 D33 0.31583 -0.00001 0.00000 -0.00109 -0.00109 0.31474 D34 3.10303 -0.00002 0.00000 -0.00092 -0.00092 3.10212 D35 2.87107 0.00001 0.00000 0.00043 0.00043 2.87150 D36 -0.62491 0.00000 0.00000 0.00061 0.00061 -0.62431 D37 -0.07125 0.00000 0.00000 -0.00007 -0.00007 -0.07132 D38 1.87358 0.00000 0.00000 -0.00049 -0.00049 1.87309 D39 -1.82531 0.00001 0.00000 0.00076 0.00076 -1.82455 D40 -1.61619 0.00000 0.00000 -0.00032 -0.00032 -1.61651 D41 0.62455 0.00001 0.00000 0.00020 0.00020 0.62475 D42 -3.10246 -0.00002 0.00000 -0.00072 -0.00072 -3.10318 D43 1.17102 0.00000 0.00000 -0.00012 -0.00012 1.17090 D44 -2.87143 0.00001 0.00000 0.00039 0.00039 -2.87103 D45 -0.31526 -0.00002 0.00000 -0.00052 -0.00052 -0.31578 D46 0.07079 0.00001 0.00000 0.00037 0.00037 0.07116 D47 -1.87333 -0.00001 0.00000 -0.00027 -0.00027 -1.87360 D48 1.82479 0.00002 0.00000 0.00052 0.00052 1.82532 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001059 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-1.719612D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3894 -DE/DX = -0.0001 ! ! R7 R(4,9) 2.3918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0741 -DE/DX = 0.0001 ! ! R15 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8781 -DE/DX = 0.0 ! ! A3 A(2,1,12) 90.503 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8221 -DE/DX = 0.0 ! ! A5 A(3,1,12) 85.538 -DE/DX = 0.0 ! ! A6 A(4,1,12) 122.638 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.198 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4933 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.193 -DE/DX = 0.0 ! ! A10 A(1,4,9) 57.0801 -DE/DX = 0.0 ! ! A11 A(2,6,7) 118.8686 -DE/DX = 0.0 ! ! A12 A(2,6,8) 119.015 -DE/DX = 0.0 ! ! A13 A(2,6,15) 90.4821 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8145 -DE/DX = 0.0 ! ! A15 A(7,6,15) 122.6774 -DE/DX = 0.0 ! ! A16 A(8,6,15) 85.5566 -DE/DX = 0.0 ! ! A17 A(6,7,14) 57.056 -DE/DX = 0.0 ! ! A18 A(4,9,10) 90.5059 -DE/DX = 0.0 ! ! A19 A(4,9,11) 85.5501 -DE/DX = 0.0 ! ! A20 A(4,9,12) 122.6678 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.019 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8612 -DE/DX = 0.0 ! ! A23 A(11,9,12) 113.8138 -DE/DX = 0.0 ! ! A24 A(9,10,13) 118.1924 -DE/DX = 0.0 ! ! A25 A(9,10,14) 120.5014 -DE/DX = 0.0 ! ! A26 A(13,10,14) 118.1916 -DE/DX = 0.0 ! ! A27 A(1,12,9) 57.0668 -DE/DX = 0.0 ! ! A28 A(7,14,10) 90.4787 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.668 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5339 -DE/DX = 0.0 ! ! A31 A(10,14,15) 118.86 -DE/DX = 0.0 ! ! A32 A(10,14,16) 119.0207 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8381 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.0579 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 18.0655 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.7575 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 164.5162 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -35.7917 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -67.1103 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 92.5817 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) 107.3365 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) -104.5532 -DE/DX = 0.0 ! ! D9 D(12,1,4,9) -4.0796 -DE/DX = 0.0 ! ! D10 D(2,1,12,9) -116.2747 -DE/DX = 0.0 ! ! D11 D(3,1,12,9) 124.6546 -DE/DX = 0.0 ! ! D12 D(4,1,12,9) 9.1162 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) 35.8021 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -177.7862 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) -92.6007 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) -164.5049 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) -18.0931 -DE/DX = 0.0 ! ! D18 D(5,2,6,15) 67.0924 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) -116.2667 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) 124.6619 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 9.1189 -DE/DX = 0.0 ! ! D22 D(2,6,7,14) -107.3533 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5718 -DE/DX = 0.0 ! ! D24 D(15,6,7,14) 4.057 -DE/DX = 0.0 ! ! D25 D(2,6,15,14) 116.3168 -DE/DX = 0.0 ! ! D26 D(7,6,15,14) -9.0638 -DE/DX = 0.0 ! ! D27 D(8,6,15,14) -124.6141 -DE/DX = 0.0 ! ! D28 D(6,7,14,10) 116.2997 -DE/DX = 0.0 ! ! D29 D(6,7,14,15) -9.0629 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -124.6244 -DE/DX = 0.0 ! ! D31 D(4,9,10,13) -67.0954 -DE/DX = 0.0 ! ! D32 D(4,9,10,14) 92.5996 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 18.0958 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 177.7907 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 164.5001 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -35.805 -DE/DX = 0.0 ! ! D37 D(4,9,12,1) -4.0822 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) 107.3482 -DE/DX = 0.0 ! ! D39 D(11,9,12,1) -104.5825 -DE/DX = 0.0 ! ! D40 D(9,10,14,7) -92.6006 -DE/DX = 0.0 ! ! D41 D(9,10,14,15) 35.7843 -DE/DX = 0.0 ! ! D42 D(9,10,14,16) -177.758 -DE/DX = 0.0 ! ! D43 D(13,10,14,7) 67.0945 -DE/DX = 0.0 ! ! D44 D(13,10,14,15) -164.5206 -DE/DX = 0.0 ! ! D45 D(13,10,14,16) -18.0629 -DE/DX = 0.0 ! ! D46 D(7,14,15,6) 4.056 -DE/DX = 0.0 ! ! D47 D(10,14,15,6) -107.3337 -DE/DX = 0.0 ! ! D48 D(16,14,15,6) 104.553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.911287 -2.080586 -0.298707 2 6 0 -3.524599 -0.850768 -0.094975 3 1 0 -2.950256 -2.819112 0.482844 4 1 0 -2.899887 -2.496958 -1.288963 5 1 0 -3.757060 -0.559615 0.914308 6 6 0 -3.453505 0.141741 -1.064600 7 1 0 -3.474542 -0.142553 -2.100251 8 1 0 -3.906357 1.097619 -0.867179 9 6 0 -0.954035 -1.582849 -0.240746 10 6 0 -0.883202 -0.590096 -1.209985 11 1 0 -0.501138 -2.538624 -0.438474 12 1 0 -0.932738 -1.298773 0.794927 13 1 0 -0.650906 -0.880916 -2.219408 14 6 0 -1.496476 0.639688 -1.005897 15 1 0 -1.507650 1.055524 -0.015417 16 1 0 -1.457652 1.378408 -1.787255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074291 2.127395 1.801560 0.000000 5 H 2.121342 1.075854 2.437708 3.056541 0.000000 6 C 2.412329 1.389352 3.378534 2.705469 2.121349 7 H 2.705326 2.127253 3.756491 2.555707 3.056358 8 H 3.378507 2.130316 4.251761 3.756576 2.437706 9 C 2.020380 2.676750 2.456996 2.391797 3.199705 10 C 2.676773 2.878919 3.479496 2.776576 3.573879 11 H 2.457265 3.479679 2.631669 2.545401 4.043207 12 H 2.392053 2.776757 2.545428 3.106110 2.921883 13 H 3.199629 3.573827 4.042992 2.921513 4.423981 14 C 3.146696 2.676662 4.036474 3.447932 3.199337 15 H 3.447555 2.776394 4.164394 4.022483 2.921114 16 H 4.036517 3.479268 5.000039 4.164948 4.042481 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075989 1.801376 0.000000 9 C 3.146474 3.447487 4.036525 0.000000 10 C 2.676411 2.776312 3.479276 1.389245 0.000000 11 H 4.036441 4.164587 5.000157 1.075973 2.130250 12 H 3.447780 4.022395 4.165057 1.074137 2.127052 13 H 3.199058 2.921010 4.042411 2.121250 1.075859 14 C 2.020237 2.392123 2.456923 2.412337 1.389290 15 H 2.392099 3.106539 2.545795 2.705231 2.127203 16 H 2.456625 2.545414 2.630882 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801329 0.000000 13 H 2.437653 3.056183 0.000000 14 C 3.378510 2.705254 2.121281 0.000000 15 H 3.756320 2.555366 3.056368 1.074288 0.000000 16 H 4.251737 3.756394 2.437650 1.075980 1.801711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976349 -1.206494 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 0.976549 1.206540 -0.256596 10 6 0 1.412373 0.000466 0.277676 11 1 0 1.300063 2.126280 0.198522 12 1 0 0.822372 1.278218 -1.317191 13 1 0 1.804189 0.000446 1.279650 14 6 0 0.977417 -1.205797 -0.256989 15 1 0 0.822955 -1.277147 -1.317718 16 1 0 1.301161 -2.125456 0.198150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907167 4.0341978 2.4718668 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03223 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52890 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37757 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38828 0.41865 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88005 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09158 1.12131 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28947 1.29575 1.31546 1.33181 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45982 1.48873 1.61263 1.62752 1.67678 Alpha virt. eigenvalues -- 1.77718 1.95847 2.00063 2.28238 2.30831 Alpha virt. eigenvalues -- 2.75441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373176 0.438518 0.387643 0.397089 -0.042362 -0.112867 2 C 0.438518 5.303750 -0.044467 -0.049720 0.407682 0.438433 3 H 0.387643 -0.044467 0.471723 -0.024070 -0.002375 0.003384 4 H 0.397089 -0.049720 -0.024070 0.474384 0.002273 0.000556 5 H -0.042362 0.407682 -0.002375 0.002273 0.468707 -0.042366 6 C -0.112867 0.438433 0.003384 0.000556 -0.042366 5.373265 7 H 0.000556 -0.049732 -0.000042 0.001855 0.002274 0.397084 8 H 0.003385 -0.044455 -0.000062 -0.000042 -0.002376 0.387636 9 C 0.093215 -0.055821 -0.010549 -0.021032 0.000217 -0.018453 10 C -0.055814 -0.052669 0.001084 -0.006396 0.000010 -0.055863 11 H -0.010543 0.001083 -0.000292 -0.000564 -0.000016 0.000187 12 H -0.021010 -0.006390 -0.000564 0.000961 0.000398 0.000461 13 H 0.000216 0.000010 -0.000016 0.000398 0.000004 0.000216 14 C -0.018444 -0.055835 0.000187 0.000461 0.000216 0.093334 15 H 0.000461 -0.006393 -0.000011 -0.000005 0.000399 -0.021016 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010571 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093215 -0.055814 -0.010543 -0.021010 2 C -0.049732 -0.044455 -0.055821 -0.052669 0.001083 -0.006390 3 H -0.000042 -0.000062 -0.010549 0.001084 -0.000292 -0.000564 4 H 0.001855 -0.000042 -0.021032 -0.006396 -0.000564 0.000961 5 H 0.002274 -0.002376 0.000217 0.000010 -0.000016 0.000398 6 C 0.397084 0.387636 -0.018453 -0.055863 0.000187 0.000461 7 H 0.474395 -0.024081 0.000461 -0.006395 -0.000011 -0.000005 8 H -0.024081 0.471738 0.000187 0.001085 0.000000 -0.000011 9 C 0.000461 0.000187 5.373243 0.438511 0.387656 0.397095 10 C -0.006395 0.001085 0.438511 5.303824 -0.044460 -0.049764 11 H -0.000011 0.000000 0.387656 -0.044460 0.471730 -0.024085 12 H -0.000005 -0.000011 0.397095 -0.049764 -0.024085 0.474411 13 H 0.000399 -0.000016 -0.042373 0.407676 -0.002378 0.002276 14 C -0.021015 -0.010561 -0.112854 0.438401 0.003384 0.000554 15 H 0.000960 -0.000563 0.000558 -0.049756 -0.000042 0.001857 16 H -0.000563 -0.000293 0.003383 -0.044461 -0.000062 -0.000042 13 14 15 16 1 C 0.000216 -0.018444 0.000461 0.000187 2 C 0.000010 -0.055835 -0.006393 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000216 0.093334 -0.021016 -0.010571 7 H 0.000399 -0.021015 0.000960 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000293 9 C -0.042373 -0.112854 0.000558 0.003383 10 C 0.407676 0.438401 -0.049756 -0.044461 11 H -0.002378 0.003384 -0.000042 -0.000062 12 H 0.002276 0.000554 0.001857 -0.000042 13 H 0.468745 -0.042374 0.002274 -0.002374 14 C -0.042374 5.373262 0.397090 0.387647 15 H 0.002274 0.397090 0.474379 -0.024045 16 H -0.002374 0.387647 -0.024045 0.471667 Mulliken atomic charges: 1 1 C -0.433405 2 C -0.225079 3 H 0.218427 4 H 0.223862 5 H 0.207332 6 C -0.433421 7 H 0.223859 8 H 0.218430 9 C -0.433445 10 C -0.225013 11 H 0.218413 12 H 0.223857 13 H 0.207315 14 C -0.433453 15 H 0.223852 16 H 0.218470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017747 6 C 0.008867 9 C 0.008825 10 C -0.017698 14 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6403 ZZ= -36.8773 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3247 ZZ= 2.0877 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0014 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0001 XXZ= -0.0017 XZZ= 0.0004 YZZ= 0.0003 YYZ= 0.0018 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6000 YYYY= -308.1884 ZZZZ= -86.5007 XXXY= -0.0159 XXXZ= 13.2378 YYYX= -0.0020 YYYZ= -0.0032 ZZZX= 2.6580 ZZZY= 0.0012 XXYY= -111.4751 XXZZ= -73.4591 YYZZ= -68.8304 XXYZ= -0.0010 YYXZ= 4.0273 ZZXY= 0.0001 N-N= 2.317651606194D+02 E-N=-1.001871140244D+03 KE= 2.312268530457D+02 1|1|UNPC-CHWS-145|FTS|RHF|3-21G|C6H10|YC5410|05-Feb-2013|0||# opt=(cal cfc,ts,noeigen) freq hf/3-21g geom=connectivity||chair opt berny||0,1| C,-2.9112868021,-2.0805861746,-0.2987065438|C,-3.5245990314,-0.8507679 394,-0.0949754702|H,-2.9502564387,-2.8191119776,0.4828439532|H,-2.8998 872037,-2.4969576287,-1.2889625796|H,-3.7570604153,-0.5596146355,0.914 3080243|C,-3.4535048795,0.1417408027,-1.064599987|H,-3.4745418587,-0.1 425529118,-2.1002507873|H,-3.9063574448,1.0976185488,-0.8671793794|C,- 0.9540349237,-1.582849213,-0.2407456627|C,-0.8832024405,-0.5900960768, -1.2099853539|H,-0.5011379717,-2.5386237158,-0.4384738518|H,-0.9327384 001,-1.298773129,0.794927083|H,-0.6509055551,-0.8809159975,-2.21940820 71|C,-1.4964763727,0.6396879226,-1.0058974915|H,-1.5076496853,1.055523 7073,-0.0154170935|H,-1.4576516466,1.3784075883,-1.7872551627||Version =EM64W-G09RevC.01|State=1-A|HF=-231.6193224|RMSD=2.329e-009|RMSF=3.317 e-005|Dipole=0.0000698,0.0001871,-0.0001055|Quadrupole=-3.9988979,2.01 37755,1.9851223,-1.6090841,-0.0843553,-0.1887055|PG=C01 [X(C6H10)]||@ MISERY NO LONGER LOVES COMPANY. NOWADAYS IT INSISTS ON IT. -- BAKER'S LAW Job cpu time: 0 days 0 hours 1 minutes 36.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 17:32:26 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=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=1,30=1/3; 99//99; Structure from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\chairberny.chk --------------- chair opt berny --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9112868021,-2.0805861746,-0.2987065438 C,0,-3.5245990314,-0.8507679394,-0.0949754702 H,0,-2.9502564387,-2.8191119776,0.4828439532 H,0,-2.8998872037,-2.4969576287,-1.2889625796 H,0,-3.7570604153,-0.5596146355,0.9143080243 C,0,-3.4535048795,0.1417408027,-1.064599987 H,0,-3.4745418587,-0.1425529118,-2.1002507873 H,0,-3.9063574448,1.0976185488,-0.8671793794 C,0,-0.9540349237,-1.582849213,-0.2407456627 C,0,-0.8832024405,-0.5900960768,-1.2099853539 H,0,-0.5011379717,-2.5386237158,-0.4384738518 H,0,-0.9327384001,-1.298773129,0.794927083 H,0,-0.6509055551,-0.8809159975,-2.2194082071 C,0,-1.4964763727,0.6396879226,-1.0058974915 H,0,-1.5076496853,1.0555237073,-0.0154170935 H,0,-1.4576516466,1.3784075883,-1.7872551627 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.3921 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(4,9) 2.3918 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,15) 2.3921 calculate D2E/DX2 analytically ! ! R11 R(7,14) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0759 calculate D2E/DX2 analytically ! ! R16 R(10,14) 1.3893 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.0177 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8781 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 90.503 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.8221 calculate D2E/DX2 analytically ! ! A5 A(3,1,12) 85.538 calculate D2E/DX2 analytically ! ! A6 A(4,1,12) 122.638 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 118.198 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 120.4933 calculate D2E/DX2 analytically ! ! A9 A(5,2,6) 118.193 calculate D2E/DX2 analytically ! ! A10 A(1,4,9) 57.0801 calculate D2E/DX2 analytically ! ! A11 A(2,6,7) 118.8686 calculate D2E/DX2 analytically ! ! A12 A(2,6,8) 119.015 calculate D2E/DX2 analytically ! ! A13 A(2,6,15) 90.4821 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8145 calculate D2E/DX2 analytically ! ! A15 A(7,6,15) 122.6774 calculate D2E/DX2 analytically ! ! A16 A(8,6,15) 85.5566 calculate D2E/DX2 analytically ! ! A17 A(6,7,14) 57.056 calculate D2E/DX2 analytically ! ! A18 A(4,9,10) 90.5059 calculate D2E/DX2 analytically ! ! A19 A(4,9,11) 85.5501 calculate D2E/DX2 analytically ! ! A20 A(4,9,12) 122.6678 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 119.019 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 118.8612 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 113.8138 calculate D2E/DX2 analytically ! ! A24 A(9,10,13) 118.1924 calculate D2E/DX2 analytically ! ! A25 A(9,10,14) 120.5014 calculate D2E/DX2 analytically ! ! A26 A(13,10,14) 118.1916 calculate D2E/DX2 analytically ! ! A27 A(1,12,9) 57.0668 calculate D2E/DX2 analytically ! ! A28 A(7,14,10) 90.4787 calculate D2E/DX2 analytically ! ! A29 A(7,14,15) 122.668 calculate D2E/DX2 analytically ! ! A30 A(7,14,16) 85.5339 calculate D2E/DX2 analytically ! ! A31 A(10,14,15) 118.86 calculate D2E/DX2 analytically ! ! A32 A(10,14,16) 119.0207 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8381 calculate D2E/DX2 analytically ! ! A34 A(6,15,14) 57.0579 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 18.0655 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 177.7575 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 164.5162 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) -35.7917 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,5) -67.1103 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 92.5817 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,9) 107.3365 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,9) -104.5532 calculate D2E/DX2 analytically ! ! D9 D(12,1,4,9) -4.0796 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,9) -116.2747 calculate D2E/DX2 analytically ! ! D11 D(3,1,12,9) 124.6546 calculate D2E/DX2 analytically ! ! D12 D(4,1,12,9) 9.1162 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,7) 35.8021 calculate D2E/DX2 analytically ! ! D14 D(1,2,6,8) -177.7862 calculate D2E/DX2 analytically ! ! D15 D(1,2,6,15) -92.6007 calculate D2E/DX2 analytically ! ! D16 D(5,2,6,7) -164.5049 calculate D2E/DX2 analytically ! ! D17 D(5,2,6,8) -18.0931 calculate D2E/DX2 analytically ! ! D18 D(5,2,6,15) 67.0924 calculate D2E/DX2 analytically ! ! D19 D(1,4,9,10) -116.2667 calculate D2E/DX2 analytically ! ! D20 D(1,4,9,11) 124.6619 calculate D2E/DX2 analytically ! ! D21 D(1,4,9,12) 9.1189 calculate D2E/DX2 analytically ! ! D22 D(2,6,7,14) -107.3533 calculate D2E/DX2 analytically ! ! D23 D(8,6,7,14) 104.5718 calculate D2E/DX2 analytically ! ! D24 D(15,6,7,14) 4.057 calculate D2E/DX2 analytically ! ! D25 D(2,6,15,14) 116.3168 calculate D2E/DX2 analytically ! ! D26 D(7,6,15,14) -9.0638 calculate D2E/DX2 analytically ! ! D27 D(8,6,15,14) -124.6141 calculate D2E/DX2 analytically ! ! D28 D(6,7,14,10) 116.2997 calculate D2E/DX2 analytically ! ! D29 D(6,7,14,15) -9.0629 calculate D2E/DX2 analytically ! ! D30 D(6,7,14,16) -124.6244 calculate D2E/DX2 analytically ! ! D31 D(4,9,10,13) -67.0954 calculate D2E/DX2 analytically ! ! D32 D(4,9,10,14) 92.5996 calculate D2E/DX2 analytically ! ! D33 D(11,9,10,13) 18.0958 calculate D2E/DX2 analytically ! ! D34 D(11,9,10,14) 177.7907 calculate D2E/DX2 analytically ! ! D35 D(12,9,10,13) 164.5001 calculate D2E/DX2 analytically ! ! D36 D(12,9,10,14) -35.805 calculate D2E/DX2 analytically ! ! D37 D(4,9,12,1) -4.0822 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,1) 107.3482 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,1) -104.5825 calculate D2E/DX2 analytically ! ! D40 D(9,10,14,7) -92.6006 calculate D2E/DX2 analytically ! ! D41 D(9,10,14,15) 35.7843 calculate D2E/DX2 analytically ! ! D42 D(9,10,14,16) -177.758 calculate D2E/DX2 analytically ! ! D43 D(13,10,14,7) 67.0945 calculate D2E/DX2 analytically ! ! D44 D(13,10,14,15) -164.5206 calculate D2E/DX2 analytically ! ! D45 D(13,10,14,16) -18.0629 calculate D2E/DX2 analytically ! ! D46 D(7,14,15,6) 4.056 calculate D2E/DX2 analytically ! ! D47 D(10,14,15,6) -107.3337 calculate D2E/DX2 analytically ! ! D48 D(16,14,15,6) 104.553 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 -2.911287 -2.080586 -0.298707 2 6 0 -3.524599 -0.850768 -0.094975 3 1 0 -2.950256 -2.819112 0.482844 4 1 0 -2.899887 -2.496958 -1.288963 5 1 0 -3.757060 -0.559615 0.914308 6 6 0 -3.453505 0.141741 -1.064600 7 1 0 -3.474542 -0.142553 -2.100251 8 1 0 -3.906357 1.097619 -0.867179 9 6 0 -0.954035 -1.582849 -0.240746 10 6 0 -0.883202 -0.590096 -1.209985 11 1 0 -0.501138 -2.538624 -0.438474 12 1 0 -0.932738 -1.298773 0.794927 13 1 0 -0.650906 -0.880916 -2.219408 14 6 0 -1.496476 0.639688 -1.005897 15 1 0 -1.507650 1.055524 -0.015417 16 1 0 -1.457652 1.378408 -1.787255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389284 0.000000 3 H 1.075993 2.130287 0.000000 4 H 1.074291 2.127395 1.801560 0.000000 5 H 2.121342 1.075854 2.437708 3.056541 0.000000 6 C 2.412329 1.389352 3.378534 2.705469 2.121349 7 H 2.705326 2.127253 3.756491 2.555707 3.056358 8 H 3.378507 2.130316 4.251761 3.756576 2.437706 9 C 2.020380 2.676750 2.456996 2.391797 3.199705 10 C 2.676773 2.878919 3.479496 2.776576 3.573879 11 H 2.457265 3.479679 2.631669 2.545401 4.043207 12 H 2.392053 2.776757 2.545428 3.106110 2.921883 13 H 3.199629 3.573827 4.042992 2.921513 4.423981 14 C 3.146696 2.676662 4.036474 3.447932 3.199337 15 H 3.447555 2.776394 4.164394 4.022483 2.921114 16 H 4.036517 3.479268 5.000039 4.164948 4.042481 6 7 8 9 10 6 C 0.000000 7 H 1.074169 0.000000 8 H 1.075989 1.801376 0.000000 9 C 3.146474 3.447487 4.036525 0.000000 10 C 2.676411 2.776312 3.479276 1.389245 0.000000 11 H 4.036441 4.164587 5.000157 1.075973 2.130250 12 H 3.447780 4.022395 4.165057 1.074137 2.127052 13 H 3.199058 2.921010 4.042411 2.121250 1.075859 14 C 2.020237 2.392123 2.456923 2.412337 1.389290 15 H 2.392099 3.106539 2.545795 2.705231 2.127203 16 H 2.456625 2.545414 2.630882 3.378515 2.130314 11 12 13 14 15 11 H 0.000000 12 H 1.801329 0.000000 13 H 2.437653 3.056183 0.000000 14 C 3.378510 2.705254 2.121281 0.000000 15 H 3.756320 2.555366 3.056368 1.074288 0.000000 16 H 4.251737 3.756394 2.437650 1.075980 1.801711 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977557 1.205834 0.256637 2 6 0 -1.412468 -0.000583 -0.277705 3 1 0 -1.301451 2.125343 -0.198727 4 1 0 -0.823012 1.277800 1.317316 5 1 0 -1.804359 -0.000951 -1.279644 6 6 0 -0.976349 -1.206494 0.256971 7 1 0 -0.821963 -1.277907 1.317586 8 1 0 -1.299739 -2.126418 -0.197906 9 6 0 0.976549 1.206540 -0.256596 10 6 0 1.412373 0.000466 0.277676 11 1 0 1.300063 2.126280 0.198522 12 1 0 0.822372 1.278218 -1.317191 13 1 0 1.804189 0.000446 1.279650 14 6 0 0.977417 -1.205797 -0.256989 15 1 0 0.822955 -1.277147 -1.317718 16 1 0 1.301161 -2.125456 0.198150 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907167 4.0341978 2.4718668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7651606194 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\homework\lab\3rd year\Computational\Mod 3\chairberny.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322368 A.U. after 1 cycles Convg = 0.7220D-09 -V/T = 2.0017 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. Keep R1 ints in memory in canonical form, NReq=4652463. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.11D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.25D-10 5.64D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.51D-11 2.47D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.20D-12 4.80D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-14 7.55D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652799. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.12D-12 5.57D-07. 27 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.88D-08. Inverted reduced A of dimension 297 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. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03223 -0.95524 -0.87200 Alpha occ. eigenvalues -- -0.76461 -0.74767 -0.65472 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57220 -0.52890 -0.50793 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14413 0.20681 0.28004 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33094 0.34110 0.37757 0.38019 Alpha virt. eigenvalues -- 0.38454 0.38828 0.41865 0.53030 0.53981 Alpha virt. eigenvalues -- 0.57312 0.57353 0.88005 0.88844 0.89368 Alpha virt. eigenvalues -- 0.93603 0.97946 0.98263 1.06956 1.07132 Alpha virt. eigenvalues -- 1.07489 1.09158 1.12131 1.14695 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28947 1.29575 1.31546 1.33181 Alpha virt. eigenvalues -- 1.34294 1.38373 1.40631 1.41958 1.43380 Alpha virt. eigenvalues -- 1.45982 1.48873 1.61263 1.62752 1.67678 Alpha virt. eigenvalues -- 1.77718 1.95847 2.00063 2.28238 2.30831 Alpha virt. eigenvalues -- 2.75441 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373176 0.438518 0.387643 0.397089 -0.042362 -0.112867 2 C 0.438518 5.303751 -0.044467 -0.049720 0.407682 0.438433 3 H 0.387643 -0.044467 0.471723 -0.024070 -0.002375 0.003384 4 H 0.397089 -0.049720 -0.024070 0.474384 0.002273 0.000556 5 H -0.042362 0.407682 -0.002375 0.002273 0.468707 -0.042366 6 C -0.112867 0.438433 0.003384 0.000556 -0.042366 5.373265 7 H 0.000556 -0.049732 -0.000042 0.001855 0.002274 0.397084 8 H 0.003385 -0.044455 -0.000062 -0.000042 -0.002376 0.387636 9 C 0.093215 -0.055821 -0.010549 -0.021032 0.000217 -0.018453 10 C -0.055814 -0.052669 0.001084 -0.006396 0.000010 -0.055863 11 H -0.010543 0.001083 -0.000292 -0.000564 -0.000016 0.000187 12 H -0.021010 -0.006390 -0.000564 0.000961 0.000398 0.000461 13 H 0.000216 0.000010 -0.000016 0.000398 0.000004 0.000216 14 C -0.018444 -0.055835 0.000187 0.000461 0.000216 0.093334 15 H 0.000461 -0.006393 -0.000011 -0.000005 0.000399 -0.021016 16 H 0.000187 0.001084 0.000000 -0.000011 -0.000016 -0.010571 7 8 9 10 11 12 1 C 0.000556 0.003385 0.093215 -0.055814 -0.010543 -0.021010 2 C -0.049732 -0.044455 -0.055821 -0.052669 0.001083 -0.006390 3 H -0.000042 -0.000062 -0.010549 0.001084 -0.000292 -0.000564 4 H 0.001855 -0.000042 -0.021032 -0.006396 -0.000564 0.000961 5 H 0.002274 -0.002376 0.000217 0.000010 -0.000016 0.000398 6 C 0.397084 0.387636 -0.018453 -0.055863 0.000187 0.000461 7 H 0.474395 -0.024081 0.000461 -0.006395 -0.000011 -0.000005 8 H -0.024081 0.471738 0.000187 0.001085 0.000000 -0.000011 9 C 0.000461 0.000187 5.373243 0.438511 0.387656 0.397095 10 C -0.006395 0.001085 0.438511 5.303824 -0.044460 -0.049764 11 H -0.000011 0.000000 0.387656 -0.044460 0.471730 -0.024085 12 H -0.000005 -0.000011 0.397095 -0.049764 -0.024085 0.474411 13 H 0.000399 -0.000016 -0.042373 0.407676 -0.002378 0.002276 14 C -0.021015 -0.010561 -0.112854 0.438401 0.003384 0.000554 15 H 0.000960 -0.000563 0.000558 -0.049756 -0.000042 0.001857 16 H -0.000563 -0.000293 0.003383 -0.044461 -0.000062 -0.000042 13 14 15 16 1 C 0.000216 -0.018444 0.000461 0.000187 2 C 0.000010 -0.055835 -0.006393 0.001084 3 H -0.000016 0.000187 -0.000011 0.000000 4 H 0.000398 0.000461 -0.000005 -0.000011 5 H 0.000004 0.000216 0.000399 -0.000016 6 C 0.000216 0.093334 -0.021016 -0.010571 7 H 0.000399 -0.021015 0.000960 -0.000563 8 H -0.000016 -0.010561 -0.000563 -0.000293 9 C -0.042373 -0.112854 0.000558 0.003383 10 C 0.407676 0.438401 -0.049756 -0.044461 11 H -0.002378 0.003384 -0.000042 -0.000062 12 H 0.002276 0.000554 0.001857 -0.000042 13 H 0.468745 -0.042374 0.002274 -0.002374 14 C -0.042374 5.373262 0.397090 0.387647 15 H 0.002274 0.397090 0.474379 -0.024045 16 H -0.002374 0.387647 -0.024045 0.471667 Mulliken atomic charges: 1 1 C -0.433405 2 C -0.225079 3 H 0.218427 4 H 0.223862 5 H 0.207332 6 C -0.433421 7 H 0.223859 8 H 0.218430 9 C -0.433445 10 C -0.225013 11 H 0.218413 12 H 0.223857 13 H 0.207315 14 C -0.433453 15 H 0.223852 16 H 0.218470 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008884 2 C -0.017747 6 C 0.008867 9 C 0.008825 10 C -0.017698 14 C 0.008869 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084182 2 C -0.212491 3 H 0.018067 4 H -0.009698 5 H 0.027472 6 C 0.084216 7 H -0.009739 8 H 0.018041 9 C 0.084096 10 C -0.212418 11 H 0.018060 12 H -0.009731 13 H 0.027439 14 C 0.084102 15 H -0.009703 16 H 0.018107 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092551 2 C -0.185020 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092518 7 H 0.000000 8 H 0.000000 9 C 0.092425 10 C -0.184979 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.092505 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= 0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3774 YY= -35.6403 ZZ= -36.8773 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3247 ZZ= 2.0877 XY= -0.0026 XZ= 2.0263 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0013 YYY= -0.0014 ZZZ= -0.0003 XYY= 0.0009 XXY= 0.0001 XXZ= -0.0017 XZZ= 0.0004 YZZ= 0.0003 YYZ= 0.0018 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6000 YYYY= -308.1884 ZZZZ= -86.5007 XXXY= -0.0159 XXXZ= 13.2378 YYYX= -0.0020 YYYZ= -0.0032 ZZZX= 2.6580 ZZZY= 0.0012 XXYY= -111.4751 XXZZ= -73.4591 YYZZ= -68.8304 XXYZ= -0.0010 YYXZ= 4.0273 ZZXY= 0.0001 N-N= 2.317651606194D+02 E-N=-1.001871140444D+03 KE= 2.312268531058D+02 Exact polarizability: 64.158 -0.003 70.937 5.805 0.003 49.762 Approx polarizability: 63.867 -0.003 69.189 7.401 0.003 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0178 -4.9281 -0.0009 -0.0008 -0.0007 0.4924 Low frequencies --- 3.8402 209.5550 396.1288 ****** 1 imaginary frequencies (negative Signs) ****** 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 -- -818.0178 209.5549 396.1288 Red. masses -- 9.8847 2.2189 6.7661 Frc consts -- 3.8971 0.0574 0.6255 IR Inten -- 5.8638 1.5754 0.0000 Raman Activ -- 0.0001 0.0000 16.9068 Depolar (P) -- 0.2964 0.5368 0.3842 Depolar (U) -- 0.4573 0.6986 0.5552 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 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 8 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 9 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 10 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 11 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 4 5 6 A A A Frequencies -- 419.2351 422.0681 497.1128 Red. masses -- 4.3761 1.9980 1.8037 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3520 0.0000 Raman Activ -- 17.2154 0.0001 3.8764 Depolar (P) -- 0.7500 0.7195 0.5423 Depolar (U) -- 0.8571 0.8369 0.7032 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 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 8 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 11 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1184 574.8975 876.2485 Red. masses -- 1.5774 2.6376 1.6025 Frc consts -- 0.2592 0.5136 0.7249 IR Inten -- 1.2922 0.0000 171.4554 Raman Activ -- 0.0001 36.2310 0.0252 Depolar (P) -- 0.7346 0.7495 0.7204 Depolar (U) -- 0.8470 0.8568 0.8375 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 0.03 -0.01 2 6 -0.10 0.00 -0.05 0.22 0.00 0.02 0.15 0.00 -0.02 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 4 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 -0.35 0.00 0.19 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 0.15 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 10 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 11 1 0.00 -0.03 0.24 0.06 -0.01 0.02 -0.35 0.03 0.11 12 1 0.19 0.27 -0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 -0.31 0.00 0.17 14 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 15 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 10 11 12 A A A Frequencies -- 876.7259 905.2363 909.6643 Red. masses -- 1.3917 1.1816 1.1448 Frc consts -- 0.6303 0.5705 0.5581 IR Inten -- 0.4433 30.1881 0.0010 Raman Activ -- 9.7242 0.0000 0.7414 Depolar (P) -- 0.7223 0.6913 0.7500 Depolar (U) -- 0.8387 0.8175 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 2 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 3 1 0.29 -0.02 -0.15 -0.42 -0.02 0.17 -0.21 0.11 0.25 4 1 -0.13 0.05 0.03 -0.18 -0.03 0.05 0.29 -0.20 -0.07 5 1 0.40 0.00 -0.15 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.13 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 8 1 0.29 0.02 -0.15 0.42 -0.02 -0.17 0.20 0.11 -0.25 9 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 10 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 11 1 -0.32 -0.02 0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 12 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 0.06 0.00 14 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 15 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 -0.32 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1759 1087.0844 1097.1032 Red. masses -- 1.2973 1.9471 1.2737 Frc consts -- 0.7939 1.3557 0.9032 IR Inten -- 3.4689 0.0001 38.3387 Raman Activ -- 0.0000 36.4389 0.0001 Depolar (P) -- 0.4677 0.1281 0.0854 Depolar (U) -- 0.6373 0.2272 0.1573 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 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 3 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.11 0.14 0.20 4 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 8 1 -0.01 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 9 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 10 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 11 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 12 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 13 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 14 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.11 0.14 0.20 16 17 18 A A A Frequencies -- 1107.3986 1135.2802 1137.3565 Red. masses -- 1.0524 1.7018 1.0263 Frc consts -- 0.7604 1.2923 0.7822 IR Inten -- 0.0000 4.3087 2.7814 Raman Activ -- 3.5623 0.0000 0.0000 Depolar (P) -- 0.7500 0.7217 0.6503 Depolar (U) -- 0.8571 0.8384 0.7881 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 -0.02 0.01 0.01 2 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 3 1 0.26 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.13 0.06 4 1 -0.23 -0.25 0.02 0.03 0.02 -0.04 -0.35 -0.18 0.08 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 -0.01 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 0.23 -0.25 -0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 8 1 -0.26 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 11 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 12 1 -0.23 0.25 0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 13 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 14 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 15 1 0.23 0.25 -0.02 0.03 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1164.8907 1222.0138 1247.3664 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0051 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9833 12.6035 7.7042 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 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 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 4 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 5 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 7 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 8 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 0.34 -0.06 -0.09 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 10 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 11 1 -0.40 0.20 0.00 0.03 -0.02 0.01 -0.34 0.06 0.09 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 13 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 14 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.1667 1367.7537 1391.5461 Red. masses -- 1.3421 1.4597 1.8721 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.2269 2.9326 0.0000 Raman Activ -- 0.0000 0.0001 23.8914 Depolar (P) -- 0.6277 0.6667 0.2108 Depolar (U) -- 0.7713 0.8000 0.3482 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 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 8 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 11 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 -0.40 -0.08 0.07 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8022 1414.4080 1575.1468 Red. masses -- 1.3657 1.9622 1.4006 Frc consts -- 1.6039 2.3128 2.0475 IR Inten -- 0.0001 1.1708 4.9029 Raman Activ -- 26.1151 0.0019 0.0000 Depolar (P) -- 0.7500 0.6888 0.4784 Depolar (U) -- 0.8571 0.8157 0.6472 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 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 3 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 1 -0.07 -0.19 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 5 1 0.00 0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 11 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 12 1 -0.07 0.19 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 0.00 -0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 0.08 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.05 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.8864 1677.6506 1679.4089 Red. masses -- 1.2442 1.4319 1.2231 Frc consts -- 1.8905 2.3745 2.0324 IR Inten -- 0.0000 0.1985 11.5419 Raman Activ -- 18.3062 0.0031 0.0051 Depolar (P) -- 0.7500 0.7486 0.7460 Depolar (U) -- 0.8571 0.8562 0.8545 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.02 0.01 0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 3 1 0.07 0.19 0.29 0.01 -0.08 -0.28 -0.07 -0.15 -0.32 4 1 -0.08 0.26 -0.02 0.11 -0.33 0.03 0.07 -0.32 0.04 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 7 1 0.08 0.26 0.01 -0.11 -0.35 -0.03 0.07 0.32 0.04 8 1 -0.07 0.19 -0.29 -0.01 -0.08 0.30 -0.07 0.15 -0.31 9 6 0.00 0.00 -0.02 0.01 0.07 -0.03 0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 -0.02 11 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 -0.07 0.15 -0.32 12 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 0.07 0.33 0.05 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 -0.03 14 6 0.00 0.00 0.02 -0.01 0.07 0.03 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 0.11 -0.34 0.03 0.08 -0.33 0.05 16 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.6449 1731.9050 3299.2690 Red. masses -- 1.2185 2.5152 1.0605 Frc consts -- 2.0278 4.4451 6.8012 IR Inten -- 0.0032 0.0000 18.9446 Raman Activ -- 18.7346 3.3284 0.1960 Depolar (P) -- 0.7470 0.7500 0.7192 Depolar (U) -- 0.8552 0.8571 0.8367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.04 0.02 0.11 0.03 0.00 -0.03 -0.01 2 6 0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 -0.02 3 1 0.06 0.15 0.34 -0.03 -0.02 -0.22 -0.11 0.31 -0.16 4 1 -0.08 0.33 -0.05 0.04 -0.32 0.06 0.04 0.01 0.25 5 1 0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 0.26 6 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 0.03 -0.01 7 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 0.05 -0.01 0.26 8 1 0.06 -0.15 0.33 0.03 -0.02 0.22 -0.11 -0.33 -0.17 9 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 0.03 -0.01 10 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 11 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 -0.10 -0.29 -0.15 12 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.22 13 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 0.26 14 6 0.01 0.05 0.03 -0.02 -0.11 -0.03 0.01 -0.03 -0.01 15 1 0.07 -0.31 0.04 -0.04 0.32 -0.06 0.05 0.01 0.29 16 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 -0.12 0.35 -0.18 34 35 36 A A A Frequencies -- 3299.7883 3304.0686 3306.1764 Red. masses -- 1.0589 1.0635 1.0571 Frc consts -- 6.7930 6.8407 6.8081 IR Inten -- 0.0773 0.0162 42.0655 Raman Activ -- 48.9272 147.5683 0.0475 Depolar (P) -- 0.7393 0.2738 0.4564 Depolar (U) -- 0.8501 0.4299 0.6267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 2 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 3 1 0.12 -0.36 0.19 0.09 -0.27 0.14 -0.10 0.30 -0.16 4 1 -0.06 -0.02 -0.36 -0.04 -0.01 -0.20 0.05 0.02 0.33 5 1 -0.01 0.00 -0.03 -0.14 0.00 -0.36 0.00 0.00 -0.01 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.29 -0.05 0.01 -0.25 -0.05 0.01 -0.33 8 1 -0.10 -0.29 -0.15 0.11 0.31 0.16 0.11 0.31 0.16 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 11 1 0.11 0.32 0.17 -0.11 -0.31 -0.16 0.12 0.33 0.17 12 1 -0.05 0.01 -0.31 0.04 -0.01 0.24 -0.06 0.02 -0.34 13 1 0.00 0.00 0.00 0.15 0.00 0.36 -0.01 0.00 -0.03 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.22 0.05 0.01 0.33 16 1 -0.11 0.31 -0.16 -0.10 0.28 -0.15 -0.10 0.30 -0.16 37 38 39 A A A Frequencies -- 3316.8808 3319.4871 3372.6427 Red. masses -- 1.0876 1.0835 1.1146 Frc consts -- 7.0501 7.0341 7.4700 IR Inten -- 26.6363 0.0004 6.2602 Raman Activ -- 0.0046 321.1125 0.0224 Depolar (P) -- 0.0998 0.1402 0.7374 Depolar (U) -- 0.1814 0.2459 0.8489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 2 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.30 -0.15 4 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.26 -0.06 -0.03 -0.38 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 -0.01 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 -0.04 0.01 -0.22 -0.04 0.01 -0.26 0.06 -0.03 0.36 8 1 0.03 0.08 0.04 0.04 0.13 0.06 0.10 0.28 0.14 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 11 1 0.03 0.08 0.04 -0.04 -0.13 -0.07 0.09 0.27 0.13 12 1 -0.04 0.01 -0.22 0.04 -0.02 0.27 0.06 -0.03 0.34 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 -0.01 14 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.37 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.30 -0.14 40 41 42 A A A Frequencies -- 3378.0530 3378.8666 3383.1640 Red. masses -- 1.1143 1.1138 1.1122 Frc consts -- 7.4920 7.4921 7.5002 IR Inten -- 0.0059 0.0139 43.1879 Raman Activ -- 116.6323 101.1647 0.0496 Depolar (P) -- 0.6636 0.7168 0.6765 Depolar (U) -- 0.7978 0.8350 0.8070 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.06 0.00 0.01 -0.01 0.01 -0.02 0.04 2 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.01 3 1 0.13 -0.39 0.19 0.03 -0.08 0.04 -0.09 0.26 -0.12 4 1 0.08 0.04 0.49 0.02 0.01 0.13 -0.05 -0.03 -0.35 5 1 0.05 0.00 0.14 -0.03 0.00 -0.08 -0.06 0.00 -0.16 6 6 0.00 -0.01 -0.01 0.02 0.03 0.06 0.01 0.02 0.04 7 1 0.02 -0.01 0.11 -0.08 0.04 -0.50 -0.06 0.03 -0.37 8 1 0.03 0.10 0.05 -0.13 -0.38 -0.18 -0.09 -0.27 -0.13 9 6 0.00 0.01 0.01 -0.02 -0.03 -0.06 0.01 0.02 0.04 10 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.01 11 1 -0.03 -0.09 -0.05 0.13 0.38 0.18 -0.10 -0.28 -0.14 12 1 -0.02 0.01 -0.10 0.08 -0.04 0.50 -0.06 0.03 -0.39 13 1 -0.05 0.00 -0.13 0.03 0.00 0.08 -0.07 0.00 -0.16 14 6 0.02 -0.03 0.06 0.00 -0.01 0.02 0.01 -0.02 0.04 15 1 -0.08 -0.04 -0.49 -0.02 -0.01 -0.15 -0.05 -0.03 -0.35 16 1 -0.13 0.39 -0.19 -0.03 0.10 -0.05 -0.09 0.26 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12842 447.36061 730.11263 X 0.99990 -0.00014 0.01382 Y 0.00014 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19361 0.11863 Rotational constants (GHZ): 4.59072 4.03420 2.47187 1 imaginary frequencies ignored. Zero-point vibrational energy 400715.4 (Joules/Mol) 95.77327 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.94 603.19 607.26 715.23 (Kelvin) 759.84 827.15 1260.72 1261.41 1302.43 1308.80 1466.37 1564.07 1578.48 1593.30 1633.41 1636.40 1676.02 1758.20 1794.68 1823.17 1967.89 2002.12 2031.27 2035.02 2266.28 2310.51 2413.76 2416.29 2418.07 2491.82 4746.91 4747.65 4753.81 4756.84 4772.25 4776.00 4852.47 4860.26 4861.43 4867.61 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158928 Thermal correction to Gibbs Free Energy= 0.124119 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495203 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.359 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.478 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.811718D-57 -57.090595 -131.455952 Total V=0 0.129305D+14 13.111615 30.190609 Vib (Bot) 0.216506D-69 -69.664530 -160.408507 Vib (Bot) 1 0.947969D+00 -0.023206 -0.053433 Vib (Bot) 2 0.451217D+00 -0.345615 -0.795807 Vib (Bot) 3 0.419077D+00 -0.377706 -0.869700 Vib (Bot) 4 0.415363D+00 -0.381572 -0.878602 Vib (Bot) 5 0.331462D+00 -0.479567 -1.104243 Vib (Bot) 6 0.303358D+00 -0.518044 -1.192841 Vib (Bot) 7 0.266413D+00 -0.574445 -1.322708 Vib (V=0) 0.344890D+01 0.537680 1.238054 Vib (V=0) 1 0.157175D+01 0.196383 0.452189 Vib (V=0) 2 0.117350D+01 0.069482 0.159987 Vib (V=0) 3 0.115240D+01 0.061603 0.141847 Vib (V=0) 4 0.115002D+01 0.060706 0.139780 Vib (V=0) 5 0.109989D+01 0.041349 0.095209 Vib (V=0) 6 0.108483D+01 0.035362 0.081423 Vib (V=0) 7 0.106655D+01 0.027980 0.064427 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128274D+06 5.108137 11.761921 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010226 0.000013569 -0.000044925 2 6 -0.000005110 -0.000005988 -0.000050478 3 1 -0.000017035 0.000005912 -0.000002288 4 1 -0.000040814 0.000008621 0.000042566 5 1 0.000002011 -0.000007284 -0.000004955 6 6 0.000000657 -0.000021084 0.000084620 7 1 -0.000006383 -0.000014934 -0.000052765 8 1 -0.000005359 -0.000003201 0.000017448 9 6 0.000040746 0.000049755 -0.000012991 10 6 0.000044426 -0.000007236 -0.000049491 11 1 -0.000010526 -0.000012297 -0.000026961 12 1 0.000003204 0.000010860 0.000083637 13 1 -0.000001351 0.000002881 0.000002748 14 6 -0.000068530 -0.000054261 0.000053248 15 1 0.000013250 0.000026402 -0.000052780 16 1 0.000040587 0.000008288 0.000013367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084620 RMS 0.000033171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058718 RMS 0.000015947 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. ITU= 0 Eigenvalues --- -0.07966 0.00593 0.01025 0.01361 0.01614 Eigenvalues --- 0.01961 0.02028 0.02071 0.02663 0.02905 Eigenvalues --- 0.02913 0.03365 0.03816 0.04005 0.04202 Eigenvalues --- 0.05507 0.06537 0.07953 0.08049 0.08831 Eigenvalues --- 0.09567 0.10210 0.10500 0.10656 0.13931 Eigenvalues --- 0.14610 0.14833 0.21323 0.29663 0.30037 Eigenvalues --- 0.32453 0.38574 0.39001 0.39066 0.39254 Eigenvalues --- 0.39323 0.39468 0.39688 0.41972 0.44288 Eigenvalues --- 0.51339 0.54449 Eigenvectors required to have negative eigenvalues: R11 R10 R4 R7 A20 1 0.22813 0.22811 -0.22805 -0.22798 0.17250 A6 A15 A29 A10 A27 1 0.17244 -0.17238 -0.17235 -0.17138 -0.17137 Angle between quadratic step and forces= 61.66 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027422 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62537 -0.00005 0.00000 -0.00003 -0.00003 2.62534 R2 2.03333 -0.00001 0.00000 0.00000 0.00000 2.03333 R3 2.03012 -0.00004 0.00000 -0.00010 -0.00010 2.03002 R4 4.52033 0.00004 0.00000 0.00037 0.00037 4.52070 R5 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R6 2.62550 -0.00005 0.00000 -0.00016 -0.00016 2.62534 R7 4.51984 0.00001 0.00000 0.00086 0.00086 4.52070 R8 2.02988 0.00005 0.00000 0.00014 0.00014 2.03002 R9 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R10 4.52041 0.00000 0.00000 0.00029 0.00029 4.52070 R11 4.52046 0.00002 0.00000 0.00024 0.00024 4.52070 R12 2.62529 0.00000 0.00000 0.00004 0.00004 2.62534 R13 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R14 2.02983 0.00006 0.00000 0.00019 0.00019 2.03002 R15 2.03308 0.00000 0.00000 -0.00002 -0.00002 2.03306 R16 2.62538 0.00000 0.00000 -0.00004 -0.00004 2.62534 R17 2.03011 -0.00003 0.00000 -0.00009 -0.00009 2.03002 R18 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 A1 2.07725 -0.00001 0.00000 -0.00018 -0.00018 2.07707 A2 2.07481 0.00000 0.00000 -0.00007 -0.00007 2.07474 A3 1.57957 0.00000 0.00000 -0.00004 -0.00004 1.57954 A4 1.98657 0.00000 0.00000 -0.00006 -0.00006 1.98651 A5 1.49292 0.00000 0.00000 0.00005 0.00005 1.49297 A6 2.14044 0.00002 0.00000 0.00048 0.00048 2.14092 A7 2.06294 -0.00001 0.00000 -0.00012 -0.00012 2.06283 A8 2.10301 0.00000 0.00000 0.00014 0.00014 2.10314 A9 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A10 0.99624 0.00001 0.00000 -0.00034 -0.00034 0.99590 A11 2.07465 0.00000 0.00000 0.00010 0.00010 2.07474 A12 2.07720 -0.00001 0.00000 -0.00013 -0.00013 2.07707 A13 1.57921 0.00002 0.00000 0.00033 0.00033 1.57954 A14 1.98644 0.00001 0.00000 0.00007 0.00007 1.98651 A15 2.14112 -0.00002 0.00000 -0.00021 -0.00021 2.14092 A16 1.49324 0.00000 0.00000 -0.00027 -0.00027 1.49297 A17 0.99582 0.00000 0.00000 0.00008 0.00008 0.99590 A18 1.57963 0.00000 0.00000 -0.00009 -0.00009 1.57954 A19 1.49313 0.00000 0.00000 -0.00016 -0.00016 1.49297 A20 2.14096 -0.00002 0.00000 -0.00004 -0.00004 2.14092 A21 2.07727 -0.00002 0.00000 -0.00020 -0.00020 2.07707 A22 2.07452 0.00002 0.00000 0.00022 0.00022 2.07474 A23 1.98643 0.00001 0.00000 0.00009 0.00009 1.98651 A24 2.06285 0.00002 0.00000 -0.00002 -0.00002 2.06283 A25 2.10315 -0.00003 0.00000 0.00000 0.00000 2.10314 A26 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A27 0.99600 0.00000 0.00000 -0.00011 -0.00011 0.99590 A28 1.57915 0.00000 0.00000 0.00039 0.00039 1.57954 A29 2.14096 0.00001 0.00000 -0.00004 -0.00004 2.14092 A30 1.49285 0.00002 0.00000 0.00013 0.00013 1.49297 A31 2.07450 0.00001 0.00000 0.00025 0.00025 2.07474 A32 2.07730 -0.00001 0.00000 -0.00023 -0.00023 2.07707 A33 1.98685 -0.00001 0.00000 -0.00034 -0.00034 1.98651 A34 0.99585 0.00001 0.00000 0.00005 0.00005 0.99590 D1 0.31530 0.00001 0.00000 0.00026 0.00026 0.31556 D2 3.10245 0.00001 0.00000 0.00023 0.00023 3.10268 D3 2.87135 -0.00001 0.00000 -0.00031 -0.00031 2.87103 D4 -0.62468 -0.00001 0.00000 -0.00035 -0.00035 -0.62503 D5 -1.17130 0.00001 0.00000 0.00022 0.00022 -1.17108 D6 1.61586 0.00001 0.00000 0.00018 0.00018 1.61604 D7 1.87338 0.00001 0.00000 0.00025 0.00025 1.87362 D8 -1.82480 -0.00001 0.00000 -0.00034 -0.00034 -1.82514 D9 -0.07120 0.00000 0.00000 -0.00004 -0.00004 -0.07124 D10 -2.02938 0.00000 0.00000 -0.00003 -0.00003 -2.02941 D11 2.17563 0.00001 0.00000 0.00015 0.00015 2.17578 D12 0.15911 0.00000 0.00000 0.00007 0.00007 0.15918 D13 0.62486 0.00000 0.00000 0.00017 0.00017 0.62503 D14 -3.10295 0.00000 0.00000 0.00027 0.00027 -3.10268 D15 -1.61619 0.00001 0.00000 0.00015 0.00015 -1.61604 D16 -2.87115 0.00000 0.00000 0.00012 0.00012 -2.87103 D17 -0.31578 0.00000 0.00000 0.00022 0.00022 -0.31556 D18 1.17098 0.00001 0.00000 0.00010 0.00010 1.17108 D19 -2.02924 -0.00002 0.00000 -0.00017 -0.00017 -2.02941 D20 2.17576 0.00001 0.00000 0.00002 0.00002 2.17578 D21 0.15916 0.00000 0.00000 0.00003 0.00003 0.15918 D22 -1.87367 0.00000 0.00000 0.00004 0.00004 -1.87362 D23 1.82512 0.00000 0.00000 0.00001 0.00001 1.82514 D24 0.07081 0.00000 0.00000 0.00043 0.00043 0.07124 D25 2.03011 -0.00001 0.00000 -0.00071 -0.00071 2.02941 D26 -0.15819 -0.00001 0.00000 -0.00099 -0.00099 -0.15918 D27 -2.17493 -0.00002 0.00000 -0.00085 -0.00085 -2.17578 D28 2.02981 0.00001 0.00000 -0.00041 -0.00041 2.02941 D29 -0.15818 -0.00001 0.00000 -0.00100 -0.00100 -0.15918 D30 -2.17511 0.00000 0.00000 -0.00067 -0.00067 -2.17578 D31 -1.17103 -0.00001 0.00000 -0.00005 -0.00005 -1.17108 D32 1.61617 -0.00002 0.00000 -0.00013 -0.00013 1.61604 D33 0.31583 -0.00001 0.00000 -0.00027 -0.00027 0.31556 D34 3.10303 -0.00002 0.00000 -0.00035 -0.00035 3.10268 D35 2.87107 0.00001 0.00000 -0.00003 -0.00003 2.87103 D36 -0.62491 0.00000 0.00000 -0.00012 -0.00012 -0.62503 D37 -0.07125 0.00000 0.00000 0.00001 0.00001 -0.07124 D38 1.87358 0.00000 0.00000 0.00005 0.00005 1.87362 D39 -1.82531 0.00001 0.00000 0.00017 0.00017 -1.82514 D40 -1.61619 0.00000 0.00000 0.00015 0.00015 -1.61604 D41 0.62455 0.00001 0.00000 0.00048 0.00048 0.62503 D42 -3.10246 -0.00002 0.00000 -0.00022 -0.00022 -3.10268 D43 1.17102 0.00000 0.00000 0.00006 0.00006 1.17108 D44 -2.87143 0.00001 0.00000 0.00039 0.00039 -2.87103 D45 -0.31526 -0.00002 0.00000 -0.00031 -0.00031 -0.31556 D46 0.07079 0.00001 0.00000 0.00045 0.00045 0.07124 D47 -1.87333 -0.00001 0.00000 -0.00030 -0.00030 -1.87362 D48 1.82479 0.00002 0.00000 0.00034 0.00034 1.82514 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001109 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.099080D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R4 R(1,12) 2.3921 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(2,6) 1.3894 -DE/DX = -0.0001 ! ! R7 R(4,9) 2.3918 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,15) 2.3921 -DE/DX = 0.0 ! ! R11 R(7,14) 2.3921 -DE/DX = 0.0 ! ! R12 R(9,10) 1.3892 -DE/DX = 0.0 ! ! R13 R(9,11) 1.076 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0741 -DE/DX = 0.0001 ! ! R15 R(10,13) 1.0759 -DE/DX = 0.0 ! ! R16 R(10,14) 1.3893 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.0177 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8781 -DE/DX = 0.0 ! ! A3 A(2,1,12) 90.503 -DE/DX = 0.0 ! ! A4 A(3,1,4) 113.8221 -DE/DX = 0.0 ! ! A5 A(3,1,12) 85.538 -DE/DX = 0.0 ! ! A6 A(4,1,12) 122.638 -DE/DX = 0.0 ! ! A7 A(1,2,5) 118.198 -DE/DX = 0.0 ! ! A8 A(1,2,6) 120.4933 -DE/DX = 0.0 ! ! A9 A(5,2,6) 118.193 -DE/DX = 0.0 ! ! A10 A(1,4,9) 57.0801 -DE/DX = 0.0 ! ! A11 A(2,6,7) 118.8686 -DE/DX = 0.0 ! ! A12 A(2,6,8) 119.015 -DE/DX = 0.0 ! ! A13 A(2,6,15) 90.4821 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8145 -DE/DX = 0.0 ! ! A15 A(7,6,15) 122.6774 -DE/DX = 0.0 ! ! A16 A(8,6,15) 85.5566 -DE/DX = 0.0 ! ! A17 A(6,7,14) 57.056 -DE/DX = 0.0 ! ! A18 A(4,9,10) 90.5059 -DE/DX = 0.0 ! ! A19 A(4,9,11) 85.5501 -DE/DX = 0.0 ! ! A20 A(4,9,12) 122.6678 -DE/DX = 0.0 ! ! A21 A(10,9,11) 119.019 -DE/DX = 0.0 ! ! A22 A(10,9,12) 118.8612 -DE/DX = 0.0 ! ! A23 A(11,9,12) 113.8138 -DE/DX = 0.0 ! ! A24 A(9,10,13) 118.1924 -DE/DX = 0.0 ! ! A25 A(9,10,14) 120.5014 -DE/DX = 0.0 ! ! A26 A(13,10,14) 118.1916 -DE/DX = 0.0 ! ! A27 A(1,12,9) 57.0668 -DE/DX = 0.0 ! ! A28 A(7,14,10) 90.4787 -DE/DX = 0.0 ! ! A29 A(7,14,15) 122.668 -DE/DX = 0.0 ! ! A30 A(7,14,16) 85.5339 -DE/DX = 0.0 ! ! A31 A(10,14,15) 118.86 -DE/DX = 0.0 ! ! A32 A(10,14,16) 119.0207 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8381 -DE/DX = 0.0 ! ! A34 A(6,15,14) 57.0579 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 18.0655 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 177.7575 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 164.5162 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -35.7917 -DE/DX = 0.0 ! ! D5 D(12,1,2,5) -67.1103 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 92.5817 -DE/DX = 0.0 ! ! D7 D(2,1,4,9) 107.3365 -DE/DX = 0.0 ! ! D8 D(3,1,4,9) -104.5532 -DE/DX = 0.0 ! ! D9 D(12,1,4,9) -4.0796 -DE/DX = 0.0 ! ! D10 D(2,1,12,9) -116.2747 -DE/DX = 0.0 ! ! D11 D(3,1,12,9) 124.6546 -DE/DX = 0.0 ! ! D12 D(4,1,12,9) 9.1162 -DE/DX = 0.0 ! ! D13 D(1,2,6,7) 35.8021 -DE/DX = 0.0 ! ! D14 D(1,2,6,8) -177.7862 -DE/DX = 0.0 ! ! D15 D(1,2,6,15) -92.6007 -DE/DX = 0.0 ! ! D16 D(5,2,6,7) -164.5049 -DE/DX = 0.0 ! ! D17 D(5,2,6,8) -18.0931 -DE/DX = 0.0 ! ! D18 D(5,2,6,15) 67.0924 -DE/DX = 0.0 ! ! D19 D(1,4,9,10) -116.2667 -DE/DX = 0.0 ! ! D20 D(1,4,9,11) 124.6619 -DE/DX = 0.0 ! ! D21 D(1,4,9,12) 9.1189 -DE/DX = 0.0 ! ! D22 D(2,6,7,14) -107.3533 -DE/DX = 0.0 ! ! D23 D(8,6,7,14) 104.5718 -DE/DX = 0.0 ! ! D24 D(15,6,7,14) 4.057 -DE/DX = 0.0 ! ! D25 D(2,6,15,14) 116.3168 -DE/DX = 0.0 ! ! D26 D(7,6,15,14) -9.0638 -DE/DX = 0.0 ! ! D27 D(8,6,15,14) -124.6141 -DE/DX = 0.0 ! ! D28 D(6,7,14,10) 116.2997 -DE/DX = 0.0 ! ! D29 D(6,7,14,15) -9.0629 -DE/DX = 0.0 ! ! D30 D(6,7,14,16) -124.6244 -DE/DX = 0.0 ! ! D31 D(4,9,10,13) -67.0954 -DE/DX = 0.0 ! ! D32 D(4,9,10,14) 92.5996 -DE/DX = 0.0 ! ! D33 D(11,9,10,13) 18.0958 -DE/DX = 0.0 ! ! D34 D(11,9,10,14) 177.7907 -DE/DX = 0.0 ! ! D35 D(12,9,10,13) 164.5001 -DE/DX = 0.0 ! ! D36 D(12,9,10,14) -35.805 -DE/DX = 0.0 ! ! D37 D(4,9,12,1) -4.0822 -DE/DX = 0.0 ! ! D38 D(10,9,12,1) 107.3482 -DE/DX = 0.0 ! ! D39 D(11,9,12,1) -104.5825 -DE/DX = 0.0 ! ! D40 D(9,10,14,7) -92.6006 -DE/DX = 0.0 ! ! D41 D(9,10,14,15) 35.7843 -DE/DX = 0.0 ! ! D42 D(9,10,14,16) -177.758 -DE/DX = 0.0 ! ! D43 D(13,10,14,7) 67.0945 -DE/DX = 0.0 ! ! D44 D(13,10,14,15) -164.5206 -DE/DX = 0.0 ! ! D45 D(13,10,14,16) -18.0629 -DE/DX = 0.0 ! ! D46 D(7,14,15,6) 4.056 -DE/DX = 0.0 ! ! D47 D(10,14,15,6) -107.3337 -DE/DX = 0.0 ! ! D48 D(16,14,15,6) 104.553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-145|Freq|RHF|3-21G|C6H10|YC5410|05-Feb-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chair opt berny ||0,1|C,-2.9112868021,-2.0805861746,-0.2987065438|C,-3.5245990314,-0.8 507679394,-0.0949754702|H,-2.9502564387,-2.8191119776,0.4828439532|H,- 2.8998872037,-2.4969576287,-1.2889625796|H,-3.7570604153,-0.5596146355 ,0.9143080243|C,-3.4535048795,0.1417408027,-1.064599987|H,-3.474541858 7,-0.1425529118,-2.1002507873|H,-3.9063574448,1.0976185488,-0.86717937 94|C,-0.9540349237,-1.582849213,-0.2407456627|C,-0.8832024405,-0.59009 60768,-1.2099853539|H,-0.5011379717,-2.5386237158,-0.4384738518|H,-0.9 327384001,-1.298773129,0.794927083|H,-0.6509055551,-0.8809159975,-2.21 94082071|C,-1.4964763727,0.6396879226,-1.0058974915|H,-1.5076496853,1. 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File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 05 17:32:40 2013.