Entering Link 1 = C:\G09W\l1.exe PID= 88980. 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 27-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimis ation HF 3-21G\ChairArrangement_Opt_FrozenCoor.chk ------------------------------------------------------------------- # opt=(calcfc,modredundant,noeigen) freq hf/3-21g geom=connectivity ------------------------------------------------------------------- 1/10=4,11=1,18=120,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=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; 1/10=4,11=1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/11=1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.2749 -1.62795 0.33231 H 1.14914 -1.07715 0.61878 H 0.406 -2.65869 0.06068 C -0.98023 -1.03441 0.31216 H -1.05099 0.00111 0.59422 C -2.14999 -1.68999 -0.04822 H -3.09633 -1.18582 -0.04728 H -2.14001 -2.7238 -0.33899 C -1.74102 -2.57398 -2.04604 H -2.64957 -3.02141 -2.39829 H -1.77428 -1.53638 -1.77095 C -0.56467 -3.30517 -1.94807 H -0.59105 -4.3407 -2.23764 C 0.64351 -2.78722 -1.50078 H 1.52517 -3.3948 -1.4435 H 0.7294 -1.76024 -1.19858 The following ModRedundant input section has been read: B 6 9 F B 1 14 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0723 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.074 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,16) 1.6024 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.5846 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.2226 frozen, calculate D2E/DX2 analyt! ! R12 R(6,11) 1.7699 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.7594 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.074 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4548 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4187 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 93.807 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.1265 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 69.176 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 106.1297 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 110.2046 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 117.8527 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 124.2946 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8527 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.4186 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 121.1263 calculate D2E/DX2 analytically ! ! A13 A(4,6,11) 91.8803 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4551 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 98.4757 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 79.516 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 100.5347 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 95.2238 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 80.0217 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 94.521 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 117.4548 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 121.4187 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 121.1265 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 99.9064 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 117.8527 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 124.2946 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 117.8527 calculate D2E/DX2 analytically ! ! A28 A(3,14,12) 102.5484 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 96.694 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 69.9494 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 121.4186 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 121.1263 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4551 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 108.9712 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -91.6163 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 88.3825 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,14) -8.3676 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -0.0041 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 179.9969 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 179.9972 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -0.0018 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -104.9346 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 75.0663 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,14) 130.2758 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,14) 12.303 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,14) -105.4542 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,12) -106.373 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 129.3057 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 12.4765 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 179.9929 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0069 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) -78.8874 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -0.0062 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 179.9941 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 101.1135 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) -84.9592 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 95.041 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,9) 0.8679 calculate D2E/DX2 analytically ! ! D25 D(4,6,11,9) 119.9071 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) -117.9374 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) -1.4192 calculate D2E/DX2 analytically ! ! D28 D(6,8,9,10) -118.4286 calculate D2E/DX2 analytically ! ! D29 D(6,8,9,11) -1.4282 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) 119.4087 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,6) 0.8648 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,6) 91.5964 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,6) -88.4049 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 98.9314 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -81.0676 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -0.0041 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) 179.9969 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) 179.9972 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,3) 73.9773 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,15) 179.9929 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,16) -0.0069 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,3) -106.0218 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) -0.0062 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,16) 179.9941 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,1) -8.2614 calculate D2E/DX2 analytically ! ! D47 D(12,14,16,1) 84.5924 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,1) -95.4074 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.274898 -1.627947 0.332309 2 1 0 1.149144 -1.077147 0.618782 3 1 0 0.406000 -2.658687 0.060676 4 6 0 -0.980225 -1.034405 0.312161 5 1 0 -1.050985 0.001114 0.594225 6 6 0 -2.149992 -1.689993 -0.048215 7 1 0 -3.096333 -1.185820 -0.047277 8 1 0 -2.140008 -2.723795 -0.338991 9 6 0 -1.741016 -2.573982 -2.046038 10 1 0 -2.649575 -3.021415 -2.398288 11 1 0 -1.774284 -1.536380 -1.770949 12 6 0 -0.564666 -3.305169 -1.948069 13 1 0 -0.591054 -4.340696 -2.237642 14 6 0 0.643508 -2.787225 -1.500776 15 1 0 1.525169 -3.394798 -1.443500 16 1 0 0.729396 -1.760240 -1.198579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072266 0.000000 3 H 1.073964 1.834398 0.000000 4 C 1.388536 2.151756 2.150153 0.000000 5 H 2.116696 2.450269 3.079289 1.075577 0.000000 6 C 2.455349 3.421223 2.735566 1.388532 2.116693 7 H 3.421222 4.298781 3.800964 2.151752 2.450262 8 H 2.735562 3.800961 2.578009 2.150148 3.079284 9 C 3.258132 4.206520 3.009169 2.917225 3.752099 10 H 4.236797 5.226198 3.938859 3.752528 4.543819 11 H 2.937894 3.803700 3.060728 2.285138 2.912232 12 C 2.952637 3.806566 2.322754 3.230742 4.198960 13 H 3.835822 4.673136 3.017538 4.193389 5.204067 14 C 2.200000 2.769939 1.584634 2.999271 3.877521 15 H 2.799721 3.125046 2.014186 3.864040 4.724522 16 H 1.602400 1.986354 1.580352 2.394154 3.079978 6 7 8 9 10 6 C 0.000000 7 H 1.072265 0.000000 8 H 1.073963 1.834400 0.000000 9 C 2.222609 2.785484 1.759446 0.000000 10 H 2.746836 3.015999 2.142181 1.072266 0.000000 11 H 1.769905 2.200398 1.895841 1.073964 1.834398 12 C 2.954910 3.809722 2.325689 1.388536 2.151756 13 H 3.774931 4.585560 2.935728 2.116696 2.450269 14 C 3.334290 4.320135 3.016908 2.455349 3.421223 15 H 4.284856 5.309172 3.886349 3.421222 4.298781 16 H 3.101474 4.036292 3.146555 2.735562 3.800961 11 12 13 14 15 11 H 0.000000 12 C 2.150153 0.000000 13 H 3.079289 1.075577 0.000000 14 C 2.735566 1.388532 2.116693 0.000000 15 H 3.800964 2.151752 2.450262 1.072265 0.000000 16 H 2.578009 2.150148 3.079284 1.073963 1.834400 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 0.996614 1.284292 -0.158708 2 1 0 1.390330 2.211802 0.207989 3 1 0 0.107648 1.326870 -0.759811 4 6 0 1.610084 0.072695 0.130631 5 1 0 2.497959 0.091266 0.737426 6 6 0 1.152541 -1.161301 -0.312010 7 1 0 1.663417 -2.069884 -0.060543 8 1 0 0.271287 -1.240908 -0.920657 9 6 0 -0.975721 -1.264401 0.320338 10 1 0 -1.345028 -2.239232 0.069198 11 1 0 -0.099062 -1.211109 0.938420 12 6 0 -1.604414 -0.112895 -0.134425 13 1 0 -2.478720 -0.227525 -0.750309 14 6 0 -1.178438 1.176886 0.153727 15 1 0 -1.699846 2.034929 -0.222635 16 1 0 -0.311985 1.352137 0.763600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8306844 3.4231788 2.1291156 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 227.8297550265 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) = -231.437002092 A.U. after 16 cycles Convg = 0.4274D-08 -V/T = 2.0000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. 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= 8.60D-02 1.45D-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= 2.97D-03 1.86D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 2.26D-05 1.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 1.54D-07 5.18D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 1.03D-09 6.23D-06. 4 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 5.69D-12 3.68D-07. Inverted reduced A of dimension 229 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 -- -11.17981 -11.17641 -11.17352 -11.17286 -11.17111 Alpha occ. eigenvalues -- -11.17102 -1.11738 -1.04624 -0.99335 -0.87956 Alpha occ. eigenvalues -- -0.81792 -0.72299 -0.67492 -0.65214 -0.63325 Alpha occ. eigenvalues -- -0.58951 -0.55884 -0.53985 -0.53411 -0.52605 Alpha occ. eigenvalues -- -0.42121 -0.32931 -0.23156 Alpha virt. eigenvalues -- 0.08079 0.17774 0.27374 0.27990 0.29639 Alpha virt. eigenvalues -- 0.33662 0.34405 0.35070 0.35776 0.38058 Alpha virt. eigenvalues -- 0.39092 0.39954 0.40386 0.49673 0.54617 Alpha virt. eigenvalues -- 0.56224 0.63149 0.81367 0.90192 0.90492 Alpha virt. eigenvalues -- 0.94423 1.00093 1.02445 1.05216 1.05325 Alpha virt. eigenvalues -- 1.06726 1.07243 1.14500 1.17190 1.19401 Alpha virt. eigenvalues -- 1.22805 1.23422 1.28126 1.30737 1.33835 Alpha virt. eigenvalues -- 1.34048 1.35152 1.39322 1.42211 1.43372 Alpha virt. eigenvalues -- 1.45041 1.60060 1.62657 1.65689 1.69830 Alpha virt. eigenvalues -- 1.81022 1.85028 2.00669 2.07497 2.12164 Alpha virt. eigenvalues -- 2.31003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.601696 0.385744 0.400690 0.428993 -0.038120 -0.099722 2 H 0.385744 0.436307 -0.016812 -0.042784 -0.001405 0.002088 3 H 0.400690 -0.016812 0.453840 -0.044942 0.001684 0.002932 4 C 0.428993 -0.042784 -0.044942 5.268382 0.407971 0.412335 5 H -0.038120 -0.001405 0.001684 0.407971 0.439059 -0.037703 6 C -0.099722 0.002088 0.002932 0.412335 -0.037703 5.516396 7 H 0.002286 -0.000032 -0.000023 -0.045700 -0.001644 0.390234 8 H 0.002173 -0.000009 0.001332 -0.046761 0.001596 0.401798 9 C -0.005507 0.000030 -0.000326 -0.031499 -0.000087 0.001001 10 H 0.000077 0.000000 -0.000011 0.000864 -0.000003 -0.003355 11 H 0.000227 0.000004 -0.000025 -0.019581 -0.000189 -0.034866 12 C -0.030254 0.000887 -0.016649 0.004676 -0.000105 -0.028609 13 H -0.000149 -0.000003 -0.000385 -0.000098 0.000000 -0.000104 14 C -0.028003 -0.003997 -0.058296 -0.024862 -0.000151 -0.004063 15 H -0.002983 0.000009 0.000880 0.000707 -0.000002 0.000017 16 H -0.057488 0.000753 -0.057027 -0.012619 -0.000375 -0.000353 7 8 9 10 11 12 1 C 0.002286 0.002173 -0.005507 0.000077 0.000227 -0.030254 2 H -0.000032 -0.000009 0.000030 0.000000 0.000004 0.000887 3 H -0.000023 0.001332 -0.000326 -0.000011 -0.000025 -0.016649 4 C -0.045700 -0.046761 -0.031499 0.000864 -0.019581 0.004676 5 H -0.001644 0.001596 -0.000087 -0.000003 -0.000189 -0.000105 6 C 0.390234 0.401798 0.001001 -0.003355 -0.034866 -0.028609 7 H 0.443739 -0.017416 -0.002214 -0.000059 0.000175 0.000729 8 H -0.017416 0.428769 -0.035195 -0.000324 -0.018767 -0.018274 9 C -0.002214 -0.035195 5.520621 0.390292 0.402238 0.411826 10 H -0.000059 -0.000324 0.390292 0.443759 -0.017148 -0.045461 11 H 0.000175 -0.018767 0.402238 -0.017148 0.427268 -0.046805 12 C 0.000729 -0.018274 0.411826 -0.045461 -0.046805 5.275911 13 H -0.000002 -0.000186 -0.037676 -0.001604 0.001592 0.408308 14 C 0.000055 0.000243 -0.099805 0.002298 0.002057 0.425431 15 H 0.000000 0.000004 0.002098 -0.000031 -0.000005 -0.043111 16 H -0.000007 -0.000056 0.003067 -0.000021 0.001333 -0.044427 13 14 15 16 1 C -0.000149 -0.028003 -0.002983 -0.057488 2 H -0.000003 -0.003997 0.000009 0.000753 3 H -0.000385 -0.058296 0.000880 -0.057027 4 C -0.000098 -0.024862 0.000707 -0.012619 5 H 0.000000 -0.000151 -0.000002 -0.000375 6 C -0.000104 -0.004063 0.000017 -0.000353 7 H -0.000002 0.000055 0.000000 -0.000007 8 H -0.000186 0.000243 0.000004 -0.000056 9 C -0.037676 -0.099805 0.002098 0.003067 10 H -0.001604 0.002298 -0.000031 -0.000021 11 H 0.001592 0.002057 -0.000005 0.001333 12 C 0.408308 0.425431 -0.043111 -0.044427 13 H 0.438586 -0.038170 -0.001399 0.001669 14 C -0.038170 5.604531 0.385184 0.400227 15 H -0.001399 0.385184 0.432992 -0.016613 16 H 0.001669 0.400227 -0.016613 0.451435 Mulliken atomic charges: 1 1 C -0.559660 2 H 0.239222 3 H 0.333139 4 C -0.255082 5 H 0.229475 6 C -0.518026 7 H 0.229878 8 H 0.301073 9 C -0.518865 10 H 0.230727 11 H 0.302492 12 C -0.254072 13 H 0.229620 14 C -0.562679 15 H 0.242255 16 H 0.330504 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012701 4 C -0.025607 6 C 0.012925 9 C 0.014355 12 C -0.024452 14 C 0.010080 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.899233 2 H 0.602764 3 H 0.315395 4 C -0.604514 5 H 0.594779 6 C -0.898865 7 H 0.600710 8 H 0.292075 9 C -0.891497 10 H 0.589670 11 H 0.295860 12 C -0.603886 13 H 0.593402 14 C -0.910046 15 H 0.614851 16 H 0.308535 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018927 2 H 0.000000 3 H 0.000000 4 C -0.009736 5 H 0.000000 6 C -0.006079 7 H 0.000000 8 H 0.000000 9 C -0.005967 10 H 0.000000 11 H 0.000000 12 C -0.010484 13 H 0.000000 14 C 0.013339 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 615.8588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0435 Y= 0.0797 Z= 0.0239 Tot= 0.0940 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7605 YY= -34.5576 ZZ= -43.4356 XY= -0.4989 XZ= 6.0718 YZ= 0.4164 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1760 YY= 5.0270 ZZ= -3.8510 XY= -0.4989 XZ= 6.0718 YZ= 0.4164 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3041 YYY= 0.3813 ZZZ= 0.0746 XYY= -0.2818 XXY= -0.5669 XXZ= -0.1440 XZZ= -0.1110 YZZ= -0.0285 YYZ= 0.1100 XYZ= 0.8137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.4762 YYYY= -304.8101 ZZZZ= -74.0654 XXXY= -2.6394 XXXZ= 31.0465 YYYX= -1.0375 YYYZ= 1.9960 ZZZX= 9.8164 ZZZY= 0.6696 XXYY= -120.1250 XXZZ= -94.0589 YYZZ= -73.9416 XXYZ= 0.5145 YYXZ= 10.1745 ZZXY= -0.1113 N-N= 2.278297550265D+02 E-N=-9.933474363146D+02 KE= 2.314397458748D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 94.593 -0.863 83.800 0.702 0.333 31.648 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 -0.030366401 0.006808892 0.051689032 2 1 0.002437463 0.000038882 -0.006012062 3 1 -0.009615744 -0.010312298 0.069754411 4 6 0.006997818 -0.011765401 0.011564185 5 1 0.001449126 0.000814603 -0.004390721 6 6 0.004376292 -0.011786122 0.026621066 7 1 0.000680762 0.000800239 -0.004651954 8 1 -0.012511173 -0.002689850 0.046511982 9 6 0.014031573 0.011259954 -0.023555417 10 1 -0.000447295 -0.000323907 0.002439920 11 1 0.005955689 0.001662812 -0.048026707 12 6 0.009626207 0.010461101 -0.009929793 13 1 -0.000341425 -0.000714443 0.004590276 14 6 -0.010071688 -0.003942889 -0.058070730 15 1 -0.000319501 -0.000436140 0.008096947 16 1 0.018118297 0.010124566 -0.066630435 ------------------------------------------------------------------- Cartesian Forces: Max 0.069754411 RMS 0.022492600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.049715704 RMS 0.010072399 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00534 0.01069 0.01091 0.01225 0.01553 Eigenvalues --- 0.01735 0.02087 0.02311 0.02400 0.02527 Eigenvalues --- 0.02576 0.02727 0.02847 0.03678 0.03730 Eigenvalues --- 0.05032 0.05263 0.07155 0.08005 0.08374 Eigenvalues --- 0.08688 0.10245 0.14271 0.15012 0.15192 Eigenvalues --- 0.17613 0.22811 0.27395 0.29807 0.31343 Eigenvalues --- 0.33038 0.38727 0.39081 0.40276 0.40346 Eigenvalues --- 0.40369 0.40407 0.45141 0.46802 0.54434 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-7.00784381D-02 EMin= 5.34317878D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.425 Iteration 1 RMS(Cart)= 0.02419424 RMS(Int)= 0.00051663 Iteration 2 RMS(Cart)= 0.00050323 RMS(Int)= 0.00021872 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00021872 Iteration 1 RMS(Cart)= 0.00007634 RMS(Int)= 0.00008793 Iteration 2 RMS(Cart)= 0.00003943 RMS(Int)= 0.00009826 Iteration 3 RMS(Cart)= 0.00002045 RMS(Int)= 0.00011038 Iteration 4 RMS(Cart)= 0.00001066 RMS(Int)= 0.00011801 Iteration 5 RMS(Cart)= 0.00000559 RMS(Int)= 0.00012230 Iteration 6 RMS(Cart)= 0.00000296 RMS(Int)= 0.00012464 Iteration 7 RMS(Cart)= 0.00000158 RMS(Int)= 0.00012590 Iteration 8 RMS(Cart)= 0.00000085 RMS(Int)= 0.00012657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02629 0.00040 0.00000 0.00058 0.00058 2.02686 R2 2.02950 -0.00618 0.00000 -0.02071 -0.01987 2.00963 R3 2.62395 -0.01657 0.00000 -0.01536 -0.01538 2.60857 R4 4.15740 0.02192 0.00000 0.00000 -0.00001 4.15739 R5 3.02810 0.04845 0.00000 0.11725 0.11817 3.14626 R6 2.99452 0.04972 0.00000 0.12090 0.12190 3.11642 R7 2.03255 -0.00046 0.00000 0.00003 0.00003 2.03258 R8 2.62395 -0.00581 0.00000 -0.00182 -0.00181 2.62213 R9 2.02629 -0.00023 0.00000 -0.00017 -0.00017 2.02612 R10 2.02950 -0.01155 0.00000 -0.01760 -0.01727 2.01223 R11 4.20012 0.01027 0.00000 0.00000 0.00000 4.20012 R12 3.34464 0.03387 0.00000 0.11358 0.11412 3.45876 R13 3.32487 0.03403 0.00000 0.11490 0.11542 3.44029 R14 2.02629 -0.00029 0.00000 -0.00032 -0.00032 2.02597 R15 2.02950 -0.01298 0.00000 -0.01815 -0.01785 2.01165 R16 2.62395 -0.00770 0.00000 -0.00261 -0.00260 2.62135 R17 2.03255 -0.00054 0.00000 -0.00002 -0.00002 2.03253 R18 2.62395 -0.01466 0.00000 -0.01471 -0.01473 2.60921 R19 2.02629 0.00042 0.00000 0.00076 0.00076 2.02704 R20 2.02950 -0.00539 0.00000 -0.01990 -0.01914 2.01036 A1 2.04997 -0.00138 0.00000 -0.00235 -0.00236 2.04761 A2 2.11916 0.00164 0.00000 -0.00057 -0.00086 2.11830 A3 1.63724 -0.00495 0.00000 -0.02518 -0.02512 1.61213 A4 2.11406 -0.00026 0.00000 0.00293 0.00307 2.11712 A5 1.20735 0.01283 0.00000 0.06542 0.06501 1.27236 A6 1.85231 -0.00647 0.00000 -0.02053 -0.02070 1.83161 A7 1.92343 -0.01291 0.00000 -0.06721 -0.06668 1.85675 A8 2.05692 -0.00084 0.00000 0.00035 0.00042 2.05734 A9 2.16935 0.00012 0.00000 0.00005 -0.00015 2.16920 A10 2.05692 0.00073 0.00000 -0.00040 -0.00033 2.05659 A11 2.11915 -0.00022 0.00000 -0.00114 -0.00128 2.11787 A12 2.11405 0.00149 0.00000 0.00362 0.00331 2.11736 A13 1.60361 0.00088 0.00000 -0.00867 -0.00850 1.59511 A14 2.04998 -0.00127 0.00000 -0.00249 -0.00228 2.04770 A15 1.71872 -0.00574 0.00000 -0.02537 -0.02542 1.69331 A16 1.38782 0.00735 0.00000 0.05638 0.05606 1.44388 A17 1.75466 -0.00786 0.00000 -0.05702 -0.05667 1.69800 A18 1.66197 -0.00356 0.00000 -0.01648 -0.01652 1.64545 A19 1.39664 0.00769 0.00000 0.05627 0.05596 1.45260 A20 1.64970 -0.00162 0.00000 -0.01696 -0.01677 1.63293 A21 2.04997 -0.00054 0.00000 -0.00045 -0.00050 2.04947 A22 2.11916 0.00034 0.00000 -0.00018 -0.00033 2.11882 A23 2.11406 0.00020 0.00000 0.00063 0.00057 2.11463 A24 1.74370 -0.00720 0.00000 -0.05567 -0.05540 1.68829 A25 2.05692 0.00093 0.00000 0.00030 0.00037 2.05729 A26 2.16935 -0.00033 0.00000 -0.00036 -0.00058 2.16877 A27 2.05692 -0.00060 0.00000 0.00007 0.00014 2.05706 A28 1.78981 -0.00301 0.00000 -0.00968 -0.00984 1.77997 A29 1.68763 -0.00702 0.00000 -0.03323 -0.03314 1.65449 A30 1.22085 0.01238 0.00000 0.06456 0.06401 1.28486 A31 2.11915 0.00055 0.00000 -0.00168 -0.00190 2.11725 A32 2.11405 0.00183 0.00000 0.00681 0.00656 2.12062 A33 2.04998 -0.00238 0.00000 -0.00513 -0.00485 2.04513 A34 1.90191 -0.01227 0.00000 -0.06408 -0.06364 1.83827 D1 -1.59901 -0.00003 0.00000 -0.00526 -0.00508 -1.60409 D2 1.54257 0.00136 0.00000 0.01357 0.01352 1.55608 D3 -0.14604 0.00188 0.00000 0.00246 0.00227 -0.14377 D4 -0.00007 -0.00201 0.00000 -0.00281 -0.00279 -0.00286 D5 3.14154 -0.00450 0.00000 -0.01467 -0.01466 3.12688 D6 3.14154 -0.00347 0.00000 -0.02239 -0.02214 3.11940 D7 -0.00003 -0.00595 0.00000 -0.03424 -0.03401 -0.03404 D8 -1.83145 0.00805 0.00000 0.04373 0.04335 -1.78810 D9 1.31015 0.00556 0.00000 0.03187 0.03148 1.34164 D10 2.27374 0.00037 0.00000 0.00701 0.00670 2.28044 D11 0.21473 0.00153 0.00000 0.00788 0.00805 0.22277 D12 -1.84052 -0.00161 0.00000 -0.00925 -0.00873 -1.84925 D13 -1.85656 -0.00212 0.00000 -0.00621 -0.00607 -1.86263 D14 2.25681 0.00064 0.00000 0.01005 0.00949 2.26630 D15 0.21776 0.00138 0.00000 0.00733 0.00753 0.22529 D16 3.14147 0.00175 0.00000 0.00739 0.00733 -3.13439 D17 -0.00012 0.00451 0.00000 0.03222 0.03212 0.03200 D18 -1.37685 -0.00451 0.00000 -0.02822 -0.02814 -1.40499 D19 -0.00011 -0.00074 0.00000 -0.00447 -0.00454 -0.00464 D20 3.14149 0.00203 0.00000 0.02037 0.02026 -3.12144 D21 1.76476 -0.00700 0.00000 -0.04008 -0.04001 1.72476 D22 -1.48282 -0.00497 0.00000 -0.02338 -0.02345 -1.50627 D23 1.65878 -0.00232 0.00000 0.00051 0.00039 1.65916 D24 0.01515 0.00029 0.00000 0.00036 0.00042 0.01557 D25 2.09277 -0.00009 0.00000 -0.00047 -0.00052 2.09225 D26 -2.05840 -0.00090 0.00000 -0.00670 -0.00636 -2.06475 D27 -0.02477 -0.00089 0.00000 -0.00169 -0.00182 -0.02659 D28 -2.06697 -0.00098 0.00000 -0.00444 -0.00435 -2.07132 D29 -0.02493 -0.00089 0.00000 -0.00168 -0.00181 -0.02674 D30 2.08408 -0.00053 0.00000 0.00091 0.00061 2.08468 D31 0.01509 0.00030 0.00000 0.00039 0.00044 0.01554 D32 1.59866 0.00031 0.00000 0.01080 0.01067 1.60933 D33 -1.54296 -0.00241 0.00000 -0.01356 -0.01358 -1.55654 D34 1.72668 -0.00570 0.00000 -0.03452 -0.03444 1.69224 D35 -1.41490 -0.00322 0.00000 -0.02258 -0.02248 -1.43738 D36 -0.00007 -0.00052 0.00000 -0.00426 -0.00434 -0.00441 D37 3.14154 0.00196 0.00000 0.00768 0.00761 -3.13403 D38 3.14154 0.00231 0.00000 0.02106 0.02088 -3.12076 D39 -0.00003 0.00479 0.00000 0.03300 0.03284 0.03281 D40 1.29115 0.00677 0.00000 0.03581 0.03545 1.32660 D41 3.14147 -0.00382 0.00000 -0.01286 -0.01288 3.12859 D42 -0.00012 -0.00612 0.00000 -0.03463 -0.03446 -0.03458 D43 -1.85043 0.00926 0.00000 0.04776 0.04740 -1.80303 D44 -0.00011 -0.00133 0.00000 -0.00092 -0.00093 -0.00103 D45 3.14149 -0.00364 0.00000 -0.02268 -0.02251 3.11898 D46 -0.14419 0.00178 0.00000 0.00190 0.00177 -0.14242 D47 1.47642 0.00477 0.00000 0.02571 0.02571 1.50212 D48 -1.66517 0.00256 0.00000 0.00478 0.00498 -1.66019 Item Value Threshold Converged? Maximum Force 0.039268 0.000450 NO RMS Force 0.009549 0.000300 NO Maximum Displacement 0.109247 0.001800 NO RMS Displacement 0.024343 0.001200 NO Predicted change in Energy=-2.735334D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.269723 -1.643659 0.343671 2 1 0 1.146407 -1.087340 0.612638 3 1 0 0.396308 -2.675256 0.118487 4 6 0 -0.976341 -1.050478 0.312751 5 1 0 -1.043776 -0.008368 0.570356 6 6 0 -2.146076 -1.707175 -0.041974 7 1 0 -3.089393 -1.197750 -0.056084 8 1 0 -2.146113 -2.742837 -0.289476 9 6 0 -1.738779 -2.558556 -2.054250 10 1 0 -2.649377 -3.010952 -2.394157 11 1 0 -1.764123 -1.519956 -1.822156 12 6 0 -0.564417 -3.289216 -1.948349 13 1 0 -0.594458 -4.330809 -2.214855 14 6 0 0.637472 -2.769690 -1.510189 15 1 0 1.515197 -3.381765 -1.435529 16 1 0 0.737721 -1.742778 -1.251055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072571 0.000000 3 H 1.063450 1.824366 0.000000 4 C 1.380397 2.144142 2.135839 0.000000 5 H 2.109702 2.441899 3.064363 1.075593 0.000000 6 C 2.447211 3.413671 2.725187 1.387574 2.115645 7 H 3.412081 4.289682 3.789935 2.150050 2.447775 8 H 2.728613 3.794096 2.575831 2.143624 3.071120 9 C 3.259009 4.195362 3.048443 2.908316 3.724922 10 H 4.229225 5.210477 3.962609 3.737628 4.514621 11 H 2.973657 3.819235 3.125424 2.323539 2.920258 12 C 2.942279 3.786004 2.360455 3.208458 4.163847 13 H 3.809677 4.641704 3.027698 4.158750 5.161665 14 C 2.199996 2.756031 1.649140 2.980468 3.844498 15 H 2.781685 3.097642 2.041086 3.833946 4.685267 16 H 1.664931 2.017418 1.691663 2.421317 3.082117 6 7 8 9 10 6 C 0.000000 7 H 1.072175 0.000000 8 H 1.064826 1.825251 0.000000 9 C 2.222610 2.769227 1.820524 0.000000 10 H 2.736039 2.991304 2.180560 1.072096 0.000000 11 H 1.830296 2.231405 1.997614 1.064518 1.825906 12 C 2.939177 3.785552 2.356301 1.387158 2.150171 13 H 3.743312 4.549841 2.938771 2.115691 2.448850 14 C 3.321555 4.298248 3.039606 2.446865 3.412182 15 H 4.260418 5.279681 3.889326 3.413041 4.289539 16 H 3.127207 4.046209 3.200195 2.728308 3.793070 11 12 13 14 15 11 H 0.000000 12 C 2.141378 0.000000 13 H 3.069727 1.075567 0.000000 14 C 2.725218 1.380735 2.109810 0.000000 15 H 3.790745 2.143908 2.441040 1.072666 0.000000 16 H 2.575854 2.138516 3.066190 1.063837 1.823398 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 1.010088 1.272530 -0.164962 2 1 0 1.398214 2.194009 0.223166 3 1 0 0.163795 1.331015 -0.806283 4 6 0 1.598561 0.060976 0.137252 5 1 0 2.464637 0.067732 0.775035 6 6 0 1.138013 -1.166604 -0.316954 7 1 0 1.628718 -2.080935 -0.047200 8 1 0 0.296381 -1.236469 -0.965512 9 6 0 -0.988229 -1.255008 0.324349 10 1 0 -1.357343 -2.225032 0.055656 11 1 0 -0.151490 -1.213409 0.981111 12 6 0 -1.593934 -0.096954 -0.140666 13 1 0 -2.447900 -0.200523 -0.786313 14 6 0 -1.163747 1.180042 0.160414 15 1 0 -1.661610 2.043790 -0.235420 16 1 0 -0.337907 1.349931 0.809162 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8283230 3.4440134 2.1474539 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 228.0880043235 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) = -231.464509159 A.U. after 15 cycles Convg = 0.7896D-08 -V/T = 2.0000 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 -0.023622238 0.008081684 0.045687170 2 1 0.001721350 0.000128841 -0.004833398 3 1 -0.006593109 -0.011979617 0.057606631 4 6 0.003786997 -0.007690068 0.012107732 5 1 0.001092078 0.000840868 -0.004199400 6 6 0.003192588 -0.009404100 0.019350465 7 1 0.000582201 0.000701823 -0.003572359 8 1 -0.011071146 -0.006795701 0.040973888 9 6 0.009840958 0.008970301 -0.017234062 10 1 -0.000276004 -0.000295914 0.001667617 11 1 0.005213544 0.006299101 -0.042118766 12 6 0.007457822 0.006811904 -0.011131207 13 1 -0.000588467 -0.000755718 0.004264951 14 6 -0.006018420 -0.005980816 -0.050459277 15 1 -0.000535699 -0.000455049 0.006559541 16 1 0.015817543 0.011522460 -0.054669527 ------------------------------------------------------------------- Cartesian Forces: Max 0.057606631 RMS 0.019046485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.041886679 RMS 0.008428994 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-02 DEPred=-2.74D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.31D-01 DXNew= 5.0454D-01 9.9273D-01 Trust test= 1.01D+00 RLast= 3.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.04618774 RMS(Int)= 0.00630217 Iteration 2 RMS(Cart)= 0.00461470 RMS(Int)= 0.00120825 Iteration 3 RMS(Cart)= 0.00001253 RMS(Int)= 0.00120816 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00120816 Iteration 1 RMS(Cart)= 0.00040628 RMS(Int)= 0.00046163 Iteration 2 RMS(Cart)= 0.00021068 RMS(Int)= 0.00051576 Iteration 3 RMS(Cart)= 0.00010980 RMS(Int)= 0.00057976 Iteration 4 RMS(Cart)= 0.00005760 RMS(Int)= 0.00062038 Iteration 5 RMS(Cart)= 0.00003046 RMS(Int)= 0.00064345 Iteration 6 RMS(Cart)= 0.00001626 RMS(Int)= 0.00065614 Iteration 7 RMS(Cart)= 0.00000878 RMS(Int)= 0.00066305 Iteration 8 RMS(Cart)= 0.00000479 RMS(Int)= 0.00066681 Iteration 9 RMS(Cart)= 0.00000265 RMS(Int)= 0.00066886 Iteration 10 RMS(Cart)= 0.00000148 RMS(Int)= 0.00066998 Iteration 11 RMS(Cart)= 0.00000084 RMS(Int)= 0.00067059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02686 0.00026 0.00115 0.00000 0.00115 2.02802 R2 2.00963 -0.00122 -0.03974 0.00000 -0.03578 1.97385 R3 2.60857 -0.01048 -0.03076 0.00000 -0.03084 2.57773 R4 4.15739 0.02076 -0.00002 0.00000 0.00000 4.15739 R5 3.14626 0.04087 0.23633 0.00000 0.24124 3.38751 R6 3.11642 0.04189 0.24380 0.00000 0.24909 3.36551 R7 2.03258 -0.00026 0.00006 0.00000 0.00006 2.03264 R8 2.62213 -0.00330 -0.00362 0.00000 -0.00356 2.61858 R9 2.02612 -0.00013 -0.00034 0.00000 -0.00034 2.02578 R10 2.01223 -0.00667 -0.03454 0.00000 -0.03323 1.97900 R11 4.20012 0.00879 0.00000 0.00000 0.00000 4.20013 R12 3.45876 0.02895 0.22824 0.00000 0.23094 3.68970 R13 3.44029 0.02914 0.23084 0.00000 0.23341 3.67370 R14 2.02597 -0.00017 -0.00064 0.00000 -0.00064 2.02532 R15 2.01165 -0.00755 -0.03570 0.00000 -0.03455 1.97710 R16 2.62135 -0.00442 -0.00521 0.00000 -0.00518 2.61617 R17 2.03253 -0.00031 -0.00004 0.00000 -0.00004 2.03249 R18 2.60921 -0.00930 -0.02947 0.00000 -0.02959 2.57962 R19 2.02704 0.00028 0.00151 0.00000 0.00151 2.02856 R20 2.01036 -0.00079 -0.03827 0.00000 -0.03466 1.97570 A1 2.04761 -0.00091 -0.00473 0.00000 -0.00472 2.04289 A2 2.11830 0.00118 -0.00171 0.00000 -0.00340 2.11490 A3 1.61213 -0.00405 -0.05023 0.00000 -0.04977 1.56236 A4 2.11712 -0.00029 0.00614 0.00000 0.00695 2.12408 A5 1.27236 0.01062 0.13002 0.00000 0.12750 1.39985 A6 1.83161 -0.00538 -0.04141 0.00000 -0.04232 1.78929 A7 1.85675 -0.01073 -0.13336 0.00000 -0.13019 1.72656 A8 2.05734 -0.00042 0.00084 0.00000 0.00126 2.05860 A9 2.16920 -0.00006 -0.00030 0.00000 -0.00147 2.16773 A10 2.05659 0.00046 -0.00065 0.00000 -0.00026 2.05633 A11 2.11787 -0.00051 -0.00257 0.00000 -0.00340 2.11447 A12 2.11736 0.00145 0.00662 0.00000 0.00473 2.12210 A13 1.59511 0.00053 -0.01700 0.00000 -0.01611 1.57900 A14 2.04770 -0.00101 -0.00456 0.00000 -0.00334 2.04436 A15 1.69331 -0.00515 -0.05084 0.00000 -0.05110 1.64221 A16 1.44388 0.00761 0.11213 0.00000 0.11047 1.55436 A17 1.69800 -0.00793 -0.11333 0.00000 -0.11148 1.58652 A18 1.64545 -0.00328 -0.03304 0.00000 -0.03329 1.61216 A19 1.45260 0.00780 0.11192 0.00000 0.11029 1.56290 A20 1.63293 -0.00147 -0.03354 0.00000 -0.03252 1.60042 A21 2.04947 -0.00053 -0.00100 0.00000 -0.00127 2.04820 A22 2.11882 -0.00013 -0.00066 0.00000 -0.00152 2.11730 A23 2.11463 0.00059 0.00114 0.00000 0.00072 2.11535 A24 1.68829 -0.00750 -0.11080 0.00000 -0.10940 1.57890 A25 2.05729 0.00061 0.00075 0.00000 0.00118 2.05848 A26 2.16877 -0.00035 -0.00115 0.00000 -0.00242 2.16636 A27 2.05706 -0.00029 0.00029 0.00000 0.00076 2.05782 A28 1.77997 -0.00264 -0.01967 0.00000 -0.02057 1.75940 A29 1.65449 -0.00579 -0.06628 0.00000 -0.06559 1.58890 A30 1.28486 0.01021 0.12802 0.00000 0.12480 1.40966 A31 2.11725 0.00051 -0.00381 0.00000 -0.00515 2.11210 A32 2.12062 0.00098 0.01313 0.00000 0.01171 2.13232 A33 2.04513 -0.00152 -0.00970 0.00000 -0.00802 2.03711 A34 1.83827 -0.01012 -0.12728 0.00000 -0.12464 1.71362 D1 -1.60409 -0.00021 -0.01016 0.00000 -0.00903 -1.61312 D2 1.55608 0.00095 0.02703 0.00000 0.02699 1.58307 D3 -0.14377 0.00121 0.00455 0.00000 0.00353 -0.14024 D4 -0.00286 -0.00149 -0.00559 0.00000 -0.00539 -0.00826 D5 3.12688 -0.00383 -0.02932 0.00000 -0.02920 3.09768 D6 3.11940 -0.00271 -0.04429 0.00000 -0.04290 3.07650 D7 -0.03404 -0.00506 -0.06803 0.00000 -0.06670 -0.10075 D8 -1.78810 0.00672 0.08670 0.00000 0.08449 -1.70361 D9 1.34164 0.00437 0.06297 0.00000 0.06068 1.40232 D10 2.28044 0.00046 0.01340 0.00000 0.01161 2.29205 D11 0.22277 0.00133 0.01609 0.00000 0.01716 0.23994 D12 -1.84925 -0.00091 -0.01746 0.00000 -0.01437 -1.86362 D13 -1.86263 -0.00117 -0.01213 0.00000 -0.01128 -1.87391 D14 2.26630 0.00073 0.01898 0.00000 0.01581 2.28212 D15 0.22529 0.00121 0.01506 0.00000 0.01632 0.24161 D16 -3.13439 0.00137 0.01465 0.00000 0.01428 -3.12011 D17 0.03200 0.00474 0.06424 0.00000 0.06368 0.09568 D18 -1.40499 -0.00443 -0.05628 0.00000 -0.05587 -1.46086 D19 -0.00464 -0.00098 -0.00908 0.00000 -0.00949 -0.01413 D20 -3.12144 0.00239 0.04051 0.00000 0.03991 -3.08153 D21 1.72476 -0.00678 -0.08001 0.00000 -0.07964 1.64512 D22 -1.50627 -0.00485 -0.04690 0.00000 -0.04734 -1.55361 D23 1.65916 -0.00162 0.00077 0.00000 0.00017 1.65933 D24 0.01557 0.00024 0.00084 0.00000 0.00115 0.01671 D25 2.09225 0.00028 -0.00104 0.00000 -0.00127 2.09098 D26 -2.06475 -0.00069 -0.01271 0.00000 -0.01073 -2.07548 D27 -0.02659 -0.00073 -0.00365 0.00000 -0.00447 -0.03106 D28 -2.07132 -0.00069 -0.00869 0.00000 -0.00817 -2.07949 D29 -0.02674 -0.00073 -0.00362 0.00000 -0.00446 -0.03119 D30 2.08468 0.00002 0.00122 0.00000 -0.00052 2.08417 D31 0.01554 0.00025 0.00088 0.00000 0.00119 0.01673 D32 1.60933 0.00061 0.02135 0.00000 0.02068 1.63001 D33 -1.55654 -0.00267 -0.02716 0.00000 -0.02738 -1.58391 D34 1.69224 -0.00564 -0.06888 0.00000 -0.06850 1.62374 D35 -1.43738 -0.00328 -0.04496 0.00000 -0.04450 -1.48188 D36 -0.00441 -0.00083 -0.00869 0.00000 -0.00914 -0.01355 D37 -3.13403 0.00153 0.01523 0.00000 0.01486 -3.11917 D38 -3.12076 0.00259 0.04176 0.00000 0.04082 -3.07994 D39 0.03281 0.00495 0.06567 0.00000 0.06482 0.09762 D40 1.32660 0.00537 0.07090 0.00000 0.06872 1.39531 D41 3.12859 -0.00332 -0.02576 0.00000 -0.02580 3.10279 D42 -0.03458 -0.00520 -0.06893 0.00000 -0.06794 -0.10252 D43 -1.80303 0.00772 0.09481 0.00000 0.09271 -1.71032 D44 -0.00103 -0.00097 -0.00185 0.00000 -0.00181 -0.00284 D45 3.11898 -0.00284 -0.04502 0.00000 -0.04395 3.07503 D46 -0.14242 0.00114 0.00354 0.00000 0.00282 -0.13960 D47 1.50212 0.00379 0.05142 0.00000 0.05153 1.55365 D48 -1.66019 0.00201 0.00996 0.00000 0.01112 -1.64907 Item Value Threshold Converged? Maximum Force 0.031975 0.000450 NO RMS Force 0.007857 0.000300 NO Maximum Displacement 0.218437 0.001800 NO RMS Displacement 0.049608 0.001200 NO Predicted change in Energy=-4.178751D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.259008 -1.678033 0.366964 2 1 0 1.140343 -1.111684 0.599807 3 1 0 0.377139 -2.707305 0.234079 4 6 0 -0.967961 -1.084463 0.312916 5 1 0 -1.027561 -0.030396 0.518735 6 6 0 -2.137684 -1.743593 -0.029770 7 1 0 -3.074081 -1.223755 -0.075631 8 1 0 -2.157462 -2.778282 -0.190197 9 6 0 -1.734101 -2.525733 -2.070695 10 1 0 -2.648651 -2.988098 -2.384505 11 1 0 -1.744408 -1.489694 -1.925331 12 6 0 -0.564147 -3.255587 -1.947705 13 1 0 -0.601669 -4.308303 -2.164923 14 6 0 0.624911 -2.731578 -1.529384 15 1 0 1.494104 -3.351663 -1.418349 16 1 0 0.752194 -1.708417 -1.356180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073181 0.000000 3 H 1.044517 1.806168 0.000000 4 C 1.364075 2.127908 2.109296 0.000000 5 H 2.095949 2.423956 3.036455 1.075626 0.000000 6 C 2.430191 3.397225 2.706048 1.385691 2.113829 7 H 3.392896 4.269677 3.769319 2.146186 2.442462 8 H 2.712988 3.778515 2.570847 2.130038 3.054528 9 C 3.260868 4.170556 3.130860 2.888915 3.664840 10 H 4.212046 5.175279 4.011387 3.704676 4.450251 11 H 3.050207 3.852402 3.262911 2.403504 2.935452 12 C 2.919581 3.740511 2.438609 3.160262 4.086556 13 H 3.750938 4.571292 3.045730 4.082524 5.067928 14 C 2.199995 2.724552 1.780950 2.940119 3.771186 15 H 2.741139 3.035722 2.096026 3.768188 4.598033 16 H 1.792591 2.081499 1.915037 2.476718 3.081978 6 7 8 9 10 6 C 0.000000 7 H 1.071995 0.000000 8 H 1.047239 1.808278 0.000000 9 C 2.222611 2.733309 1.944039 0.000000 10 H 2.711947 2.936800 2.258379 1.071755 0.000000 11 H 1.952507 2.293501 2.200400 1.046238 1.809340 12 C 2.905275 3.732663 2.419774 1.384415 2.146509 13 H 3.673685 4.471286 2.942958 2.113962 2.445668 14 C 3.294980 4.250821 3.088236 2.429059 3.393116 15 H 4.207603 5.215285 3.895004 3.395441 4.269432 16 H 3.179937 4.063876 3.312133 2.712968 3.776344 11 12 13 14 15 11 H 0.000000 12 C 2.124122 0.000000 13 H 3.050871 1.075548 0.000000 14 C 2.704205 1.365077 2.096298 0.000000 15 H 3.769870 2.127403 2.421734 1.073466 0.000000 16 H 2.569979 2.115747 3.040792 1.045495 1.804038 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 1.040780 1.245117 -0.176871 2 1 0 1.416506 2.153173 0.254384 3 1 0 0.287137 1.336311 -0.894312 4 6 0 1.573171 0.033443 0.153438 5 1 0 2.388237 0.015309 0.855085 6 6 0 1.105266 -1.179653 -0.325730 7 1 0 1.548988 -2.105741 -0.018084 8 1 0 0.350690 -1.229017 -1.050222 9 6 0 -1.017492 -1.232583 0.330847 10 1 0 -1.386239 -2.191447 0.025454 11 1 0 -0.268552 -1.215894 1.061206 12 6 0 -1.570475 -0.060591 -0.156236 13 1 0 -2.376864 -0.139706 -0.863542 14 6 0 -1.130370 1.188759 0.173716 15 1 0 -1.573754 2.064208 -0.261402 16 1 0 -0.391427 1.345853 0.896450 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8238081 3.4890651 2.1874194 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 228.7314399296 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) = -231.508079753 A.U. after 14 cycles Convg = 0.3553D-08 -V/T = 1.9997 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 -0.008495677 0.011219476 0.033749638 2 1 0.000716644 -0.000119378 -0.002532142 3 1 -0.002186098 -0.020137602 0.040943277 4 6 -0.005289849 0.000670905 0.012342455 5 1 0.000485103 0.000994669 -0.004203315 6 6 0.001571057 -0.001642207 0.004454979 7 1 0.000138037 0.000414468 -0.001367128 8 1 -0.009257425 -0.017938299 0.033096301 9 6 0.002053987 0.001396981 -0.003931025 10 1 -0.000135092 -0.000202435 0.000075500 11 1 0.004412130 0.018558637 -0.033742859 12 6 0.000501866 -0.000634332 -0.013874514 13 1 -0.001171522 -0.000933444 0.004020965 14 6 0.003728756 -0.010612910 -0.034578955 15 1 -0.000592570 -0.000087103 0.003679785 16 1 0.013520654 0.019052574 -0.038132962 ------------------------------------------------------------------- Cartesian Forces: Max 0.040943277 RMS 0.014600275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029484522 RMS 0.006498301 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.205 exceeds DXMaxT= 0.505 scaled by 0.837 Quartic linear search produced a step of 1.67497. Iteration 1 RMS(Cart)= 0.06858711 RMS(Int)= 0.03526547 Iteration 2 RMS(Cart)= 0.02559858 RMS(Int)= 0.00301326 Iteration 3 RMS(Cart)= 0.00030440 RMS(Int)= 0.00299174 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00299174 Iteration 1 RMS(Cart)= 0.00080731 RMS(Int)= 0.00091070 Iteration 2 RMS(Cart)= 0.00042459 RMS(Int)= 0.00101692 Iteration 3 RMS(Cart)= 0.00022520 RMS(Int)= 0.00114561 Iteration 4 RMS(Cart)= 0.00012071 RMS(Int)= 0.00122956 Iteration 5 RMS(Cart)= 0.00006551 RMS(Int)= 0.00127867 Iteration 6 RMS(Cart)= 0.00003605 RMS(Int)= 0.00130653 Iteration 7 RMS(Cart)= 0.00002013 RMS(Int)= 0.00132222 Iteration 8 RMS(Cart)= 0.00001140 RMS(Int)= 0.00133105 Iteration 9 RMS(Cart)= 0.00000654 RMS(Int)= 0.00133603 Iteration 10 RMS(Cart)= 0.00000380 RMS(Int)= 0.00133886 Iteration 11 RMS(Cart)= 0.00000223 RMS(Int)= 0.00134047 Iteration 12 RMS(Cart)= 0.00000132 RMS(Int)= 0.00134140 Iteration 13 RMS(Cart)= 0.00000079 RMS(Int)= 0.00134193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02802 -0.00002 0.00193 0.00000 0.00193 2.02995 R2 1.97385 0.01013 -0.05993 0.00000 -0.05377 1.92008 R3 2.57773 0.00422 -0.05166 0.00000 -0.05161 2.52612 R4 4.15739 0.01829 0.00000 0.00000 0.00000 4.15739 R5 3.38751 0.02896 0.40407 0.00000 0.41432 3.80182 R6 3.36551 0.02948 0.41721 0.00000 0.42796 3.79347 R7 2.03264 0.00014 0.00010 0.00000 0.00010 2.03274 R8 2.61858 0.00120 -0.00596 0.00000 -0.00588 2.61269 R9 2.02578 0.00014 -0.00057 0.00000 -0.00057 2.02521 R10 1.97900 0.00548 -0.05566 0.00000 -0.05475 1.92425 R11 4.20013 0.00567 0.00000 0.00000 0.00000 4.20013 R12 3.68970 0.02051 0.38682 0.00000 0.39102 4.08072 R13 3.67370 0.02071 0.39095 0.00000 0.39497 4.06867 R14 2.02532 0.00018 -0.00108 0.00000 -0.00108 2.02425 R15 1.97710 0.00574 -0.05786 0.00000 -0.05720 1.91991 R16 2.61617 0.00159 -0.00868 0.00000 -0.00887 2.60730 R17 2.03249 0.00014 -0.00006 0.00000 -0.00006 2.03243 R18 2.57962 0.00389 -0.04956 0.00000 -0.04977 2.52985 R19 2.02856 -0.00005 0.00253 0.00000 0.00253 2.03109 R20 1.97570 0.00983 -0.05806 0.00000 -0.05250 1.92320 A1 2.04289 -0.00024 -0.00791 0.00000 -0.00743 2.03546 A2 2.11490 0.00097 -0.00570 0.00000 -0.01049 2.10441 A3 1.56236 -0.00301 -0.08336 0.00000 -0.08192 1.48044 A4 2.12408 -0.00081 0.01165 0.00000 0.01363 2.13771 A5 1.39985 0.00849 0.21355 0.00000 0.20737 1.60722 A6 1.78929 -0.00403 -0.07088 0.00000 -0.07339 1.71590 A7 1.72656 -0.00877 -0.21806 0.00000 -0.21025 1.51632 A8 2.05860 0.00012 0.00211 0.00000 0.00318 2.06177 A9 2.16773 0.00010 -0.00246 0.00000 -0.00551 2.16222 A10 2.05633 -0.00028 -0.00043 0.00000 0.00050 2.05683 A11 2.11447 -0.00082 -0.00570 0.00000 -0.00786 2.10661 A12 2.12210 0.00123 0.00793 0.00000 0.00197 2.12407 A13 1.57900 -0.00030 -0.02698 0.00000 -0.02545 1.55356 A14 2.04436 -0.00071 -0.00559 0.00000 -0.00196 2.04240 A15 1.64221 -0.00422 -0.08559 0.00000 -0.08633 1.55588 A16 1.55436 0.00884 0.18504 0.00000 0.18230 1.73665 A17 1.58652 -0.00881 -0.18673 0.00000 -0.18356 1.40296 A18 1.61216 -0.00301 -0.05576 0.00000 -0.05671 1.55545 A19 1.56290 0.00869 0.18474 0.00000 0.18209 1.74499 A20 1.60042 -0.00129 -0.05447 0.00000 -0.05241 1.54801 A21 2.04820 -0.00062 -0.00212 0.00000 -0.00268 2.04552 A22 2.11730 -0.00082 -0.00255 0.00000 -0.00479 2.11251 A23 2.11535 0.00113 0.00121 0.00000 -0.00054 2.11481 A24 1.57890 -0.00873 -0.18323 0.00000 -0.18110 1.39780 A25 2.05848 -0.00024 0.00198 0.00000 0.00312 2.06160 A26 2.16636 0.00008 -0.00405 0.00000 -0.00761 2.15874 A27 2.05782 0.00010 0.00127 0.00000 0.00261 2.06043 A28 1.75940 -0.00262 -0.03446 0.00000 -0.03745 1.72195 A29 1.58890 -0.00412 -0.10986 0.00000 -0.10766 1.48124 A30 1.40966 0.00830 0.20903 0.00000 0.20111 1.61077 A31 2.11210 0.00097 -0.00862 0.00000 -0.01252 2.09958 A32 2.13232 -0.00078 0.01961 0.00000 0.01560 2.14792 A33 2.03711 -0.00027 -0.01343 0.00000 -0.00848 2.02863 A34 1.71362 -0.00821 -0.20877 0.00000 -0.20227 1.51136 D1 -1.61312 -0.00109 -0.01513 0.00000 -0.01161 -1.62473 D2 1.58307 0.00042 0.04520 0.00000 0.04694 1.63001 D3 -0.14024 0.00002 0.00592 0.00000 0.00347 -0.13676 D4 -0.00826 -0.00045 -0.00903 0.00000 -0.00818 -0.01644 D5 3.09768 -0.00242 -0.04891 0.00000 -0.04806 3.04961 D6 3.07650 -0.00206 -0.07185 0.00000 -0.06885 3.00765 D7 -0.10075 -0.00403 -0.11173 0.00000 -0.10873 -0.20948 D8 -1.70361 0.00546 0.14152 0.00000 0.13596 -1.56765 D9 1.40232 0.00349 0.10165 0.00000 0.09608 1.49841 D10 2.29205 0.00046 0.01944 0.00000 0.01445 2.30650 D11 0.23994 0.00095 0.02874 0.00000 0.03241 0.27235 D12 -1.86362 0.00017 -0.02407 0.00000 -0.01530 -1.87892 D13 -1.87391 0.00045 -0.01890 0.00000 -0.01647 -1.89038 D14 2.28212 0.00080 0.02649 0.00000 0.01781 2.29993 D15 0.24161 0.00088 0.02734 0.00000 0.03131 0.27292 D16 -3.12011 0.00040 0.02392 0.00000 0.02277 -3.09734 D17 0.09568 0.00542 0.10666 0.00000 0.10546 0.20114 D18 -1.46086 -0.00477 -0.09359 0.00000 -0.09327 -1.55413 D19 -0.01413 -0.00156 -0.01589 0.00000 -0.01695 -0.03108 D20 -3.08153 0.00346 0.06685 0.00000 0.06573 -3.01579 D21 1.64512 -0.00673 -0.13340 0.00000 -0.13299 1.51212 D22 -1.55361 -0.00490 -0.07929 0.00000 -0.08076 -1.63437 D23 1.65933 -0.00007 0.00028 0.00000 -0.00072 1.65861 D24 0.01671 0.00016 0.00192 0.00000 0.00265 0.01937 D25 2.09098 0.00084 -0.00213 0.00000 -0.00270 2.08828 D26 -2.07548 -0.00023 -0.01797 0.00000 -0.01236 -2.08784 D27 -0.03106 -0.00038 -0.00748 0.00000 -0.01003 -0.04109 D28 -2.07949 -0.00010 -0.01369 0.00000 -0.01220 -2.09168 D29 -0.03119 -0.00038 -0.00746 0.00000 -0.01004 -0.04123 D30 2.08417 0.00099 -0.00087 0.00000 -0.00581 2.07836 D31 0.01673 0.00016 0.00200 0.00000 0.00273 0.01946 D32 1.63001 0.00126 0.03463 0.00000 0.03323 1.66324 D33 -1.58391 -0.00361 -0.04585 0.00000 -0.04692 -1.63084 D34 1.62374 -0.00591 -0.11473 0.00000 -0.11453 1.50922 D35 -1.48188 -0.00391 -0.07454 0.00000 -0.07427 -1.55615 D36 -0.01355 -0.00154 -0.01530 0.00000 -0.01640 -0.02995 D37 -3.11917 0.00046 0.02489 0.00000 0.02386 -3.09531 D38 -3.07994 0.00351 0.06837 0.00000 0.06673 -3.01321 D39 0.09762 0.00551 0.10857 0.00000 0.10699 0.20461 D40 1.39531 0.00408 0.11510 0.00000 0.10963 1.50495 D41 3.10279 -0.00225 -0.04321 0.00000 -0.04283 3.05996 D42 -0.10252 -0.00408 -0.11379 0.00000 -0.11128 -0.21380 D43 -1.71032 0.00608 0.15528 0.00000 0.14985 -1.56047 D44 -0.00284 -0.00025 -0.00303 0.00000 -0.00261 -0.00546 D45 3.07503 -0.00207 -0.07361 0.00000 -0.07106 3.00397 D46 -0.13960 -0.00005 0.00472 0.00000 0.00300 -0.13660 D47 1.55365 0.00201 0.08631 0.00000 0.08789 1.64154 D48 -1.64907 0.00030 0.01863 0.00000 0.02184 -1.62723 Item Value Threshold Converged? Maximum Force 0.020668 0.000450 NO RMS Force 0.005931 0.000300 NO Maximum Displacement 0.363854 0.001800 NO RMS Displacement 0.086262 0.001200 NO Predicted change in Energy=-4.281647D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240351 -1.744999 0.406827 2 1 0 1.128980 -1.165650 0.575959 3 1 0 0.344965 -2.755468 0.426622 4 6 0 -0.951987 -1.148489 0.309638 5 1 0 -0.994824 -0.079434 0.420878 6 6 0 -2.122014 -1.811906 -0.010421 7 1 0 -3.044160 -1.275794 -0.114141 8 1 0 -2.174024 -2.828755 -0.023951 9 6 0 -1.725795 -2.463913 -2.097980 10 1 0 -2.646556 -2.942284 -2.364057 11 1 0 -1.712946 -1.448025 -2.099288 12 6 0 -0.564530 -3.192572 -1.942557 13 1 0 -0.614845 -4.259497 -2.068541 14 6 0 0.602249 -2.657872 -1.561847 15 1 0 1.455302 -3.287438 -1.385331 16 1 0 0.769805 -1.654490 -1.531982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074203 0.000000 3 H 1.016063 1.778905 0.000000 4 C 1.336765 2.098010 2.068369 0.000000 5 H 2.073634 2.390493 2.992695 1.075680 0.000000 6 C 2.399863 3.366074 2.677182 1.382579 2.111405 7 H 3.358508 4.231249 3.737383 2.138454 2.432550 8 H 2.681288 3.746418 2.560018 2.104269 3.024425 9 C 3.264449 4.121308 3.278211 2.850569 3.544672 10 H 4.176784 5.104391 4.095363 3.638395 4.322036 11 H 3.191266 3.913212 3.510645 2.543955 2.956345 12 C 2.874528 3.649564 2.575122 3.066070 3.932252 13 H 3.630635 4.427888 3.067438 3.930365 4.880012 14 C 2.199996 2.659771 2.007418 2.862925 3.623559 15 H 2.658393 2.907770 2.190665 3.639102 4.422306 16 H 2.011838 2.193487 2.286651 2.571414 3.067308 6 7 8 9 10 6 C 0.000000 7 H 1.071694 0.000000 8 H 1.018268 1.782403 0.000000 9 C 2.222612 2.661829 2.153048 0.000000 10 H 2.663175 2.827968 2.390037 1.071186 0.000000 11 H 2.159424 2.396374 2.534963 1.015970 1.781725 12 C 2.839920 3.628459 2.530590 1.379723 2.138958 13 H 3.535268 4.315523 2.942518 2.111681 2.439310 14 C 3.247181 4.159602 3.178367 2.396841 3.358447 15 H 4.106673 5.089970 3.903300 3.362356 4.231109 16 H 3.271474 4.086565 3.509870 2.683941 3.744635 11 12 13 14 15 11 H 0.000000 12 C 2.094485 0.000000 13 H 3.018468 1.075515 0.000000 14 C 2.666965 1.338738 2.074430 0.000000 15 H 3.732422 2.097433 2.386877 1.074807 0.000000 16 H 2.555096 2.077190 2.998535 1.017714 1.777057 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 1.107823 1.182203 -0.192854 2 1 0 1.459853 2.063866 0.309796 3 1 0 0.536838 1.327387 -1.020672 4 6 0 1.520887 -0.029876 0.190788 5 1 0 2.223727 -0.092723 1.002671 6 6 0 1.034630 -1.212300 -0.335474 7 1 0 1.373321 -2.157790 0.038510 8 1 0 0.453086 -1.226828 -1.171216 9 6 0 -1.083952 -1.178596 0.335704 10 1 0 -1.453353 -2.113381 -0.034645 11 1 0 -0.509977 -1.205212 1.173582 12 6 0 -1.520682 0.018644 -0.192990 13 1 0 -2.222312 -0.012799 -1.007521 14 6 0 -1.057759 1.213876 0.193455 15 1 0 -1.381414 2.108344 -0.306930 16 1 0 -0.485449 1.345423 1.024658 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8208995 3.5777602 2.2654343 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 230.2445780137 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) = -231.554937531 A.U. after 14 cycles Convg = 0.2523D-08 -V/T = 1.9989 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 0.021367276 0.020196210 0.011964974 2 1 0.000173590 -0.001182308 0.001385456 3 1 0.002060217 -0.043898351 0.028728620 4 6 -0.026745331 0.016673113 0.010814815 5 1 -0.000294754 0.001178506 -0.004956421 6 6 0.000435766 0.022800558 -0.020868345 7 1 -0.001223106 -0.000006376 0.002423865 8 1 -0.008436456 -0.043628499 0.025009538 9 6 -0.009874459 -0.022686559 0.019685980 10 1 -0.000365008 -0.000212004 -0.002693414 11 1 0.003838964 0.046269391 -0.025720185 12 6 -0.017008060 -0.015130901 -0.019464564 13 1 -0.002317512 -0.001130251 0.004377991 14 6 0.023817557 -0.022083419 -0.004298409 15 1 0.000472280 0.001245268 -0.000903446 16 1 0.014099038 0.041595623 -0.025486457 ------------------------------------------------------------------- Cartesian Forces: Max 0.046269391 RMS 0.018746475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.037335158 RMS 0.009722337 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.067 exceeds DXMaxT= 0.505 scaled by 0.945 Quartic linear search produced a step of 0.99691. Iteration 1 RMS(Cart)= 0.07260930 RMS(Int)= 0.03600180 Iteration 2 RMS(Cart)= 0.02637889 RMS(Int)= 0.00318243 Iteration 3 RMS(Cart)= 0.00029235 RMS(Int)= 0.00316452 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00316452 Iteration 1 RMS(Cart)= 0.00026059 RMS(Int)= 0.00038348 Iteration 2 RMS(Cart)= 0.00015759 RMS(Int)= 0.00042662 Iteration 3 RMS(Cart)= 0.00009571 RMS(Int)= 0.00048736 Iteration 4 RMS(Cart)= 0.00005832 RMS(Int)= 0.00053304 Iteration 5 RMS(Cart)= 0.00003562 RMS(Int)= 0.00056334 Iteration 6 RMS(Cart)= 0.00002179 RMS(Int)= 0.00058262 Iteration 7 RMS(Cart)= 0.00001334 RMS(Int)= 0.00059467 Iteration 8 RMS(Cart)= 0.00000818 RMS(Int)= 0.00060214 Iteration 9 RMS(Cart)= 0.00000502 RMS(Int)= 0.00060674 Iteration 10 RMS(Cart)= 0.00000308 RMS(Int)= 0.00060958 Iteration 11 RMS(Cart)= 0.00000189 RMS(Int)= 0.00061132 Iteration 12 RMS(Cart)= 0.00000116 RMS(Int)= 0.00061239 Iteration 13 RMS(Cart)= 0.00000071 RMS(Int)= 0.00061305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 -0.00028 0.00193 0.00000 0.00193 2.03187 R2 1.92008 0.03592 -0.05360 0.00000 -0.05118 1.86891 R3 2.52612 0.03553 -0.05145 0.00000 -0.05085 2.47527 R4 4.15739 0.01295 0.00000 0.00000 0.00000 4.15739 R5 3.80182 0.01550 0.41304 0.00000 0.41715 4.21897 R6 3.79347 0.01540 0.42664 0.00000 0.43028 4.22375 R7 2.03274 0.00067 0.00010 0.00000 0.00010 2.03284 R8 2.61269 0.00801 -0.00586 0.00000 -0.00604 2.60665 R9 2.02521 0.00081 -0.00057 0.00000 -0.00057 2.02464 R10 1.92425 0.03513 -0.05458 0.00000 -0.05544 1.86881 R11 4.20013 0.00039 0.00000 0.00000 0.00000 4.20013 R12 4.08072 0.00845 0.38981 0.00000 0.38759 4.46831 R13 4.06867 0.00839 0.39375 0.00000 0.39179 4.46046 R14 2.02425 0.00108 -0.00107 0.00000 -0.00107 2.02317 R15 1.91991 0.03734 -0.05702 0.00000 -0.05790 1.86201 R16 2.60730 0.01113 -0.00884 0.00000 -0.00955 2.59774 R17 2.03243 0.00072 -0.00006 0.00000 -0.00006 2.03237 R18 2.52985 0.03258 -0.04962 0.00000 -0.04958 2.48027 R19 2.03109 -0.00050 0.00253 0.00000 0.00253 2.03362 R20 1.92320 0.03421 -0.05234 0.00000 -0.05054 1.87266 A1 2.03546 0.00004 -0.00741 0.00000 -0.00586 2.02960 A2 2.10441 0.00184 -0.01046 0.00000 -0.01601 2.08840 A3 1.48044 -0.00239 -0.08167 0.00000 -0.08044 1.40000 A4 2.13771 -0.00220 0.01359 0.00000 0.01457 2.15228 A5 1.60722 0.00813 0.20673 0.00000 0.20358 1.81081 A6 1.71590 -0.00274 -0.07316 0.00000 -0.07693 1.63897 A7 1.51632 -0.00888 -0.20960 0.00000 -0.20489 1.31143 A8 2.06177 0.00054 0.00317 0.00000 0.00419 2.06596 A9 2.16222 0.00108 -0.00550 0.00000 -0.00857 2.15365 A10 2.05683 -0.00170 0.00050 0.00000 0.00127 2.05810 A11 2.10661 -0.00064 -0.00784 0.00000 -0.01005 2.09656 A12 2.12407 0.00036 0.00196 0.00000 -0.00654 2.11752 A13 1.55356 -0.00108 -0.02537 0.00000 -0.02570 1.52786 A14 2.04240 -0.00071 -0.00196 0.00000 0.00268 2.04508 A15 1.55588 -0.00250 -0.08606 0.00000 -0.08742 1.46846 A16 1.73665 0.01004 0.18173 0.00000 0.18324 1.91989 A17 1.40296 -0.00952 -0.18299 0.00000 -0.18411 1.21885 A18 1.55545 -0.00254 -0.05654 0.00000 -0.05835 1.49711 A19 1.74499 0.00926 0.18153 0.00000 0.18300 1.92799 A20 1.54801 -0.00029 -0.05224 0.00000 -0.05167 1.49634 A21 2.04552 -0.00087 -0.00267 0.00000 -0.00312 2.04240 A22 2.11251 -0.00132 -0.00478 0.00000 -0.00709 2.10542 A23 2.11481 0.00119 -0.00053 0.00000 -0.00380 2.11101 A24 1.39780 -0.00978 -0.18054 0.00000 -0.18250 1.21529 A25 2.06160 -0.00194 0.00311 0.00000 0.00429 2.06589 A26 2.15874 0.00141 -0.00759 0.00000 -0.01157 2.14718 A27 2.06043 0.00045 0.00260 0.00000 0.00406 2.06449 A28 1.72195 -0.00349 -0.03734 0.00000 -0.04233 1.67962 A29 1.48124 -0.00239 -0.10732 0.00000 -0.10514 1.37610 A30 1.61077 0.00860 0.20049 0.00000 0.19572 1.80650 A31 2.09958 0.00265 -0.01248 0.00000 -0.01716 2.08243 A32 2.14792 -0.00339 0.01555 0.00000 0.00980 2.15773 A33 2.02863 0.00044 -0.00845 0.00000 -0.00181 2.02683 A34 1.51136 -0.00842 -0.20164 0.00000 -0.19797 1.31339 D1 -1.62473 -0.00334 -0.01157 0.00000 -0.00744 -1.63216 D2 1.63001 -0.00024 0.04680 0.00000 0.05236 1.68237 D3 -0.13676 -0.00194 0.00346 0.00000 0.00104 -0.13572 D4 -0.01644 0.00135 -0.00816 0.00000 -0.00682 -0.02326 D5 3.04961 -0.00001 -0.04792 0.00000 -0.04604 3.00357 D6 3.00765 -0.00200 -0.06864 0.00000 -0.06781 2.93984 D7 -0.20948 -0.00335 -0.10840 0.00000 -0.10703 -0.31651 D8 -1.56765 0.00550 0.13554 0.00000 0.13141 -1.43624 D9 1.49841 0.00415 0.09579 0.00000 0.09219 1.59060 D10 2.30650 -0.00051 0.01440 0.00000 0.00820 2.31470 D11 0.27235 0.00012 0.03231 0.00000 0.03760 0.30995 D12 -1.87892 0.00113 -0.01525 0.00000 -0.00496 -1.88388 D13 -1.89038 0.00231 -0.01642 0.00000 -0.01348 -1.90386 D14 2.29993 -0.00012 0.01776 0.00000 0.00743 2.30736 D15 0.27292 0.00013 0.03122 0.00000 0.03650 0.30942 D16 -3.09734 -0.00144 0.02270 0.00000 0.02112 -3.07622 D17 0.20114 0.00624 0.10513 0.00000 0.10460 0.30574 D18 -1.55413 -0.00497 -0.09298 0.00000 -0.09493 -1.64906 D19 -0.03108 -0.00271 -0.01690 0.00000 -0.01781 -0.04890 D20 -3.01579 0.00497 0.06553 0.00000 0.06567 -2.95012 D21 1.51212 -0.00623 -0.13258 0.00000 -0.13386 1.37826 D22 -1.63437 -0.00486 -0.08051 0.00000 -0.08265 -1.71702 D23 1.65861 0.00255 -0.00072 0.00000 -0.00046 1.65815 D24 0.01937 0.00029 0.00264 0.00000 0.00327 0.02264 D25 2.08828 0.00110 -0.00269 0.00000 -0.00359 2.08469 D26 -2.08784 0.00057 -0.01233 0.00000 -0.00538 -2.09322 D27 -0.04109 0.00009 -0.01000 0.00000 -0.01324 -0.05433 D28 -2.09168 0.00078 -0.01216 0.00000 -0.01015 -2.10184 D29 -0.04123 0.00010 -0.01001 0.00000 -0.01328 -0.05452 D30 2.07836 0.00200 -0.00579 0.00000 -0.01211 2.06624 D31 0.01946 0.00027 0.00272 0.00000 0.00337 0.02282 D32 1.66324 0.00207 0.03313 0.00000 0.03267 1.69591 D33 -1.63084 -0.00539 -0.04678 0.00000 -0.04875 -1.67959 D34 1.50922 -0.00599 -0.11417 0.00000 -0.11589 1.39332 D35 -1.55615 -0.00464 -0.07404 0.00000 -0.07619 -1.63235 D36 -0.02995 -0.00290 -0.01635 0.00000 -0.01718 -0.04713 D37 -3.09531 -0.00155 0.02378 0.00000 0.02251 -3.07280 D38 -3.01321 0.00480 0.06653 0.00000 0.06681 -2.94640 D39 0.20461 0.00614 0.10666 0.00000 0.10651 0.31112 D40 1.50495 0.00400 0.10929 0.00000 0.10545 1.61040 D41 3.05996 -0.00044 -0.04270 0.00000 -0.04133 3.01862 D42 -0.21380 -0.00326 -0.11093 0.00000 -0.10930 -0.32309 D43 -1.56047 0.00545 0.14939 0.00000 0.14511 -1.41536 D44 -0.00546 0.00100 -0.00261 0.00000 -0.00168 -0.00713 D45 3.00397 -0.00181 -0.07084 0.00000 -0.06964 2.93433 D46 -0.13660 -0.00208 0.00299 0.00000 0.00137 -0.13523 D47 1.64154 -0.00110 0.08762 0.00000 0.09231 1.73385 D48 -1.62723 -0.00364 0.02177 0.00000 0.02520 -1.60203 Item Value Threshold Converged? Maximum Force 0.037121 0.000450 NO RMS Force 0.009620 0.000300 NO Maximum Displacement 0.357722 0.001800 NO RMS Displacement 0.091122 0.001200 NO Predicted change in Energy=-1.611292D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.221376 -1.823243 0.445516 2 1 0 1.117127 -1.237123 0.546484 3 1 0 0.311153 -2.793288 0.615920 4 6 0 -0.933249 -1.222354 0.298912 5 1 0 -0.954255 -0.146846 0.305509 6 6 0 -2.104536 -1.889456 0.006077 7 1 0 -3.008801 -1.339898 -0.161775 8 1 0 -2.187675 -2.865655 0.140652 9 6 0 -1.717023 -2.393592 -2.123638 10 1 0 -2.643626 -2.885771 -2.336682 11 1 0 -1.682556 -1.420207 -2.272676 12 6 0 -0.566421 -3.120288 -1.929377 13 1 0 -0.629851 -4.193638 -1.953035 14 6 0 0.577474 -2.572115 -1.592220 15 1 0 1.412024 -3.204641 -1.344180 16 1 0 0.778815 -1.608467 -1.705659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075222 0.000000 3 H 0.988982 1.753872 0.000000 4 C 1.309854 2.065322 2.029006 0.000000 5 H 2.052320 2.353167 2.949792 1.075734 0.000000 6 C 2.367986 3.331170 2.650354 1.379380 2.109383 7 H 3.322118 4.187538 3.706649 2.129311 2.421340 8 H 2.642554 3.706553 2.544653 2.073420 2.990055 9 C 3.268522 4.061943 3.431972 2.802650 3.395650 10 H 4.132533 5.017366 4.178174 3.555096 4.163756 11 H 3.343047 3.977362 3.768848 2.685829 2.966296 12 C 2.818344 3.537023 2.712121 2.949913 3.739852 13 H 3.477988 4.247412 3.073434 3.740567 4.645727 14 C 2.199997 2.578272 2.235113 2.771376 3.439404 15 H 2.555175 2.744578 2.285415 3.482746 4.203673 16 H 2.232582 2.307488 2.648064 2.664311 3.030621 6 7 8 9 10 6 C 0.000000 7 H 1.071393 0.000000 8 H 0.988932 1.758876 0.000000 9 C 2.222612 2.574464 2.360374 0.000000 10 H 2.602265 2.693195 2.519024 1.070617 0.000000 11 H 2.364526 2.494249 2.858080 0.985332 1.753748 12 C 2.761653 3.501346 2.641652 1.374667 2.129713 13 H 3.364828 4.124541 2.928118 2.109789 2.431664 14 C 3.195897 4.052888 3.276441 2.361989 3.320857 15 H 3.989875 4.941563 3.908641 3.325100 4.187486 16 H 3.364923 4.098993 3.713415 2.649592 3.707129 11 12 13 14 15 11 H 0.000000 12 C 2.062495 0.000000 13 H 2.983668 1.075482 0.000000 14 C 2.626337 1.312503 2.053572 0.000000 15 H 3.690899 2.064900 2.349057 1.076145 0.000000 16 H 2.532843 2.036004 2.954428 0.990971 1.754820 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 1.203078 1.083020 -0.199925 2 1 0 1.530525 1.935063 0.368320 3 1 0 0.856875 1.268658 -1.107542 4 6 0 1.448751 -0.124846 0.243270 5 1 0 1.996436 -0.230256 1.163125 6 6 0 0.931845 -1.265499 -0.335012 7 1 0 1.118213 -2.223875 0.106198 8 1 0 0.562134 -1.254726 -1.252173 9 6 0 -1.181553 -1.088601 0.330017 10 1 0 -1.556543 -1.991635 -0.106025 11 1 0 -0.822779 -1.149016 1.245719 12 6 0 -1.449139 0.130792 -0.245473 13 1 0 -2.005332 0.150454 -1.165758 14 6 0 -0.952146 1.258901 0.205119 15 1 0 -1.106857 2.164131 -0.355871 16 1 0 -0.577685 1.368604 1.116034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8341892 3.6887339 2.3592131 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 232.4018288454 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) = -231.568789845 A.U. after 14 cycles Convg = 0.2611D-08 -V/T = 1.9975 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 0.054465955 0.039044452 -0.009485796 2 1 0.000673714 -0.002123667 0.005462410 3 1 0.005195512 -0.074796802 0.026753437 4 6 -0.053707441 0.036667977 0.008250120 5 1 -0.000829714 0.000907471 -0.006038526 6 6 0.000276214 0.062571713 -0.045413107 7 1 -0.003063496 0.000129975 0.006482188 8 1 -0.010404093 -0.076627364 0.022905141 9 6 -0.021276673 -0.062086258 0.043664425 10 1 -0.000823902 -0.000800566 -0.005599816 11 1 0.003846364 0.081508528 -0.024905396 12 6 -0.038777032 -0.034036349 -0.026872852 13 1 -0.003505080 -0.000846845 0.005060120 14 6 0.047090245 -0.043593869 0.026991615 15 1 0.002752848 0.002585806 -0.005401951 16 1 0.018086578 0.071495798 -0.021852012 ------------------------------------------------------------------- Cartesian Forces: Max 0.081508528 RMS 0.034027051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.081410774 RMS 0.018348794 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00527 0.01019 0.01034 0.01187 0.01522 Eigenvalues --- 0.01542 0.01852 0.02218 0.02288 0.02445 Eigenvalues --- 0.02472 0.02545 0.02792 0.02963 0.03358 Eigenvalues --- 0.03541 0.04524 0.06608 0.07575 0.07733 Eigenvalues --- 0.08113 0.09475 0.14390 0.14501 0.15007 Eigenvalues --- 0.16768 0.23502 0.26285 0.28109 0.31693 Eigenvalues --- 0.38685 0.39052 0.40270 0.40337 0.40361 Eigenvalues --- 0.40392 0.42966 0.44763 0.46746 0.63588 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-5.80733843D-02 EMin= 5.26985100D-03 Quartic linear search produced a step of -0.13375. Iteration 1 RMS(Cart)= 0.03577997 RMS(Int)= 0.00109243 Iteration 2 RMS(Cart)= 0.00063130 RMS(Int)= 0.00061705 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00061705 Iteration 1 RMS(Cart)= 0.00028932 RMS(Int)= 0.00027949 Iteration 2 RMS(Cart)= 0.00014368 RMS(Int)= 0.00031246 Iteration 3 RMS(Cart)= 0.00007139 RMS(Int)= 0.00034911 Iteration 4 RMS(Cart)= 0.00003550 RMS(Int)= 0.00037088 Iteration 5 RMS(Cart)= 0.00001768 RMS(Int)= 0.00038244 Iteration 6 RMS(Cart)= 0.00000882 RMS(Int)= 0.00038837 Iteration 7 RMS(Cart)= 0.00000441 RMS(Int)= 0.00039136 Iteration 8 RMS(Cart)= 0.00000222 RMS(Int)= 0.00039287 Iteration 9 RMS(Cart)= 0.00000112 RMS(Int)= 0.00039363 Iteration 10 RMS(Cart)= 0.00000057 RMS(Int)= 0.00039402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 -0.00008 -0.00026 -0.00215 -0.00241 2.02946 R2 1.86891 0.07205 0.00684 0.13996 0.14720 2.01611 R3 2.47527 0.07339 0.00680 0.09918 0.10589 2.58115 R4 4.15739 0.00739 0.00000 0.00000 0.00000 4.15739 R5 4.21897 0.00647 -0.05579 0.12592 0.07271 4.29167 R6 4.22375 0.00625 -0.05755 0.12774 0.07295 4.29671 R7 2.03284 0.00089 -0.00001 0.00122 0.00120 2.03404 R8 2.60665 0.01530 0.00081 -0.01127 -0.01038 2.59627 R9 2.02464 0.00164 0.00008 0.00197 0.00204 2.02668 R10 1.86881 0.07722 0.00741 0.12052 0.12820 1.99701 R11 4.20013 -0.00493 0.00000 0.00000 -0.00001 4.20012 R12 4.46831 -0.00053 -0.05184 0.12201 0.07254 4.54084 R13 4.46046 -0.00131 -0.05240 0.12244 0.07233 4.53279 R14 2.02317 0.00220 0.00014 0.00279 0.00293 2.02611 R15 1.86201 0.08141 0.00774 0.12685 0.13482 1.99683 R16 2.59774 0.02168 0.00128 -0.00447 -0.00309 2.59466 R17 2.03237 0.00094 0.00001 0.00141 0.00142 2.03379 R18 2.48027 0.06775 0.00663 0.09249 0.09906 2.57933 R19 2.03362 -0.00063 -0.00034 -0.00295 -0.00329 2.03033 R20 1.87266 0.06908 0.00676 0.13234 0.13961 2.01227 A1 2.02960 -0.00058 0.00078 -0.01143 -0.01085 2.01875 A2 2.08840 0.00346 0.00214 0.00285 0.00521 2.09361 A3 1.40000 -0.00137 0.01076 -0.01896 -0.00742 1.39258 A4 2.15228 -0.00347 -0.00195 0.00279 0.00080 2.15308 A5 1.81081 0.00513 -0.02723 0.07413 0.04525 1.85606 A6 1.63897 0.00029 0.01029 -0.02307 -0.01224 1.62673 A7 1.31143 -0.00646 0.02740 -0.07711 -0.04804 1.26339 A8 2.06596 0.00085 -0.00056 -0.00631 -0.00686 2.05910 A9 2.15365 0.00172 0.00115 0.00195 0.00302 2.15667 A10 2.05810 -0.00269 -0.00017 0.00228 0.00212 2.06022 A11 2.09656 -0.00026 0.00134 0.00727 0.00838 2.10494 A12 2.11752 -0.00002 0.00087 -0.01471 -0.01332 2.10420 A13 1.52786 0.00011 0.00344 -0.00688 -0.00278 1.52508 A14 2.04508 -0.00142 -0.00036 -0.00599 -0.00732 2.03775 A15 1.46846 0.00088 0.01169 0.00043 0.01258 1.48104 A16 1.91989 0.00617 -0.02451 0.06627 0.04020 1.96009 A17 1.21885 -0.00527 0.02462 -0.06482 -0.03867 1.18019 A18 1.49711 -0.00073 0.00780 -0.00531 0.00308 1.50018 A19 1.92799 0.00465 -0.02448 0.06332 0.03728 1.96527 A20 1.49634 0.00290 0.00691 0.00031 0.00766 1.50399 A21 2.04240 -0.00109 0.00042 -0.00751 -0.00743 2.03498 A22 2.10542 -0.00155 0.00095 0.00254 0.00328 2.10869 A23 2.11101 0.00092 0.00051 -0.00850 -0.00813 2.10288 A24 1.21529 -0.00559 0.02441 -0.06475 -0.03873 1.17656 A25 2.06589 -0.00344 -0.00057 -0.00103 -0.00161 2.06428 A26 2.14718 0.00239 0.00155 0.00295 0.00447 2.15164 A27 2.06449 0.00091 -0.00054 -0.00415 -0.00472 2.05977 A28 1.67962 -0.00286 0.00566 -0.02953 -0.02301 1.65661 A29 1.37610 -0.00005 0.01406 -0.01844 -0.00369 1.37241 A30 1.80650 0.00647 -0.02618 0.07582 0.04810 1.85460 A31 2.08243 0.00471 0.00229 0.00759 0.01007 2.09249 A32 2.15773 -0.00467 -0.00131 -0.00592 -0.00648 2.15125 A33 2.02683 -0.00048 0.00024 -0.00705 -0.00752 2.01930 A34 1.31339 -0.00636 0.02648 -0.07551 -0.04742 1.26597 D1 -1.63216 -0.00524 0.00099 -0.01977 -0.01835 -1.65051 D2 1.68237 -0.00175 -0.00700 0.01846 0.01059 1.69296 D3 -0.13572 -0.00447 -0.00014 -0.00830 -0.00809 -0.14380 D4 -0.02326 0.00350 0.00091 0.03386 0.03471 0.01145 D5 3.00357 0.00202 0.00616 0.01223 0.01813 3.02170 D6 2.93984 -0.00051 0.00907 -0.00693 0.00306 2.94290 D7 -0.31651 -0.00200 0.01432 -0.02856 -0.01352 -0.33003 D8 -1.43624 0.00499 -0.01758 0.06879 0.05042 -1.38582 D9 1.59060 0.00350 -0.01233 0.04716 0.03384 1.62444 D10 2.31470 -0.00212 -0.00110 -0.01475 -0.01532 2.29938 D11 0.30995 -0.00087 -0.00503 0.00633 0.00078 0.31073 D12 -1.88388 0.00137 0.00066 -0.00782 -0.00776 -1.89164 D13 -1.90386 0.00332 0.00180 0.00006 0.00197 -1.90189 D14 2.30736 -0.00194 -0.00099 -0.01224 -0.01229 2.29507 D15 0.30942 -0.00075 -0.00488 0.00640 0.00106 0.31048 D16 -3.07622 -0.00273 -0.00282 -0.01350 -0.01611 -3.09233 D17 0.30574 0.00579 -0.01399 0.05336 0.03891 0.34465 D18 -1.64906 -0.00160 0.01270 -0.01801 -0.00416 -1.65322 D19 -0.04890 -0.00399 0.00238 -0.03557 -0.03325 -0.08215 D20 -2.95012 0.00453 -0.00878 0.03129 0.02177 -2.92835 D21 1.37826 -0.00286 0.01790 -0.04008 -0.02131 1.35696 D22 -1.71702 -0.00334 0.01106 -0.02890 -0.01713 -1.73415 D23 1.65815 0.00479 0.00006 0.03427 0.03372 1.69187 D24 0.02264 0.00098 -0.00044 0.00049 -0.00005 0.02259 D25 2.08469 0.00119 0.00048 -0.00561 -0.00502 2.07967 D26 -2.09322 0.00081 0.00072 0.00269 0.00246 -2.09076 D27 -0.05433 0.00004 0.00177 0.00103 0.00296 -0.05137 D28 -2.10184 0.00100 0.00136 0.00423 0.00526 -2.09657 D29 -0.05452 0.00007 0.00178 0.00108 0.00302 -0.05150 D30 2.06624 0.00285 0.00162 0.00100 0.00332 2.06956 D31 0.02282 0.00092 -0.00045 0.00040 -0.00015 0.02267 D32 1.69591 0.00215 -0.00437 0.02570 0.02083 1.71674 D33 -1.67959 -0.00617 0.00652 -0.03755 -0.03042 -1.71000 D34 1.39332 -0.00340 0.01550 -0.04236 -0.02590 1.36742 D35 -1.63235 -0.00200 0.01019 -0.01922 -0.00782 -1.64017 D36 -0.04713 -0.00454 0.00230 -0.03594 -0.03368 -0.08081 D37 -3.07280 -0.00315 -0.00301 -0.01279 -0.01560 -3.08840 D38 -2.94640 0.00400 -0.00894 0.03100 0.02125 -2.92515 D39 0.31112 0.00540 -0.01425 0.05414 0.03933 0.35044 D40 1.61040 0.00233 -0.01410 0.04377 0.02882 1.63922 D41 3.01862 0.00079 0.00553 0.00648 0.01171 3.03033 D42 -0.32309 -0.00192 0.01462 -0.02708 -0.01184 -0.33493 D43 -1.41536 0.00400 -0.01941 0.06670 0.04666 -1.36870 D44 -0.00713 0.00246 0.00022 0.02942 0.02955 0.02242 D45 2.93433 -0.00025 0.00931 -0.00414 0.00600 2.94034 D46 -0.13523 -0.00471 -0.00018 -0.00877 -0.00867 -0.14390 D47 1.73385 -0.00553 -0.01235 0.00895 -0.00430 1.72955 D48 -1.60203 -0.00760 -0.00337 -0.02208 -0.02508 -1.62711 Item Value Threshold Converged? Maximum Force 0.081348 0.000450 NO RMS Force 0.018476 0.000300 NO Maximum Displacement 0.155136 0.001800 NO RMS Displacement 0.035784 0.001200 NO Predicted change in Energy=-3.597473D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244635 -1.831229 0.448547 2 1 0 1.140767 -1.251534 0.567964 3 1 0 0.340032 -2.875383 0.645707 4 6 0 -0.958156 -1.203159 0.292112 5 1 0 -0.968350 -0.126878 0.282742 6 6 0 -2.127057 -1.862730 -0.001484 7 1 0 -3.037077 -1.317389 -0.158551 8 1 0 -2.219175 -2.899664 0.180302 9 6 0 -1.734587 -2.414925 -2.118330 10 1 0 -2.661730 -2.906339 -2.338476 11 1 0 -1.690924 -1.377466 -2.314119 12 6 0 -0.582174 -3.137774 -1.932177 13 1 0 -0.647685 -4.212000 -1.937690 14 6 0 0.611236 -2.569972 -1.591025 15 1 0 1.454257 -3.194259 -1.358801 16 1 0 0.825964 -1.535886 -1.726890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073946 0.000000 3 H 1.066878 1.812210 0.000000 4 C 1.365888 2.117525 2.146312 0.000000 5 H 2.098485 2.407193 3.065597 1.076370 0.000000 6 C 2.414217 3.372908 2.744240 1.373886 2.106316 7 H 3.376719 4.241054 3.805133 2.130272 2.427279 8 H 2.698864 3.762422 2.601294 2.116790 3.043583 9 C 3.293460 4.103330 3.486541 2.807393 3.404030 10 H 4.167771 5.064065 4.232834 3.566929 4.178962 11 H 3.403618 4.042367 3.889615 2.712890 2.971493 12 C 2.838753 3.574511 2.750418 2.971794 3.757724 13 H 3.486893 4.270974 3.071818 3.757863 4.660618 14 C 2.199998 2.584553 2.273719 2.806666 3.460463 15 H 2.566621 2.754066 2.315433 3.536910 4.239400 16 H 2.271056 2.333733 2.767598 2.714804 3.040310 6 7 8 9 10 6 C 0.000000 7 H 1.072475 0.000000 8 H 1.056771 1.813113 0.000000 9 C 2.222609 2.596497 2.398647 0.000000 10 H 2.614676 2.723549 2.557371 1.072169 0.000000 11 H 2.402910 2.542087 2.969558 1.056674 1.811218 12 C 2.782082 3.533567 2.683102 1.373034 2.131477 13 H 3.384746 4.153709 2.945793 2.107953 2.433466 14 C 3.244238 4.114745 3.355223 2.409352 3.374038 15 H 4.054762 5.013514 3.993711 3.369417 4.240756 16 H 3.435723 4.174987 3.843195 2.735390 3.796866 11 12 13 14 15 11 H 0.000000 12 C 2.115158 0.000000 13 H 3.043785 1.076235 0.000000 14 C 2.691631 1.364922 2.097930 0.000000 15 H 3.755734 2.116365 2.406048 1.074405 0.000000 16 H 2.589337 2.142672 3.062297 1.064848 1.811199 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 1.174284 1.136244 -0.213289 2 1 0 1.499064 1.998498 0.338431 3 1 0 0.802397 1.328662 -1.194566 4 6 0 1.459259 -0.116792 0.249682 5 1 0 2.001336 -0.201796 1.175694 6 6 0 0.966913 -1.266752 -0.318430 7 1 0 1.185183 -2.224822 0.111294 8 1 0 0.600886 -1.262255 -1.309776 9 6 0 -1.159174 -1.127282 0.314256 10 1 0 -1.522597 -2.039852 -0.115494 11 1 0 -0.800904 -1.181603 1.306855 12 6 0 -1.462957 0.086463 -0.251217 13 1 0 -2.010534 0.094484 -1.177703 14 6 0 -0.978737 1.273360 0.217631 15 1 0 -1.167476 2.180772 -0.325810 16 1 0 -0.584878 1.396463 1.199274 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6432091 3.6477699 2.3108734 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 228.6798053793 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) = -231.601734485 A.U. after 12 cycles Convg = 0.7101D-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 0.010325987 -0.012263301 -0.012948964 2 1 -0.000290047 -0.000724204 0.004807091 3 1 -0.004772650 0.000602405 0.014918869 4 6 -0.004748518 0.007133975 0.013193235 5 1 0.001015138 -0.000050654 -0.005085550 6 6 -0.000733748 -0.002865868 -0.023162096 7 1 -0.001507603 -0.000370452 0.004060244 8 1 -0.004425441 -0.008798647 0.010285975 9 6 -0.008420510 0.004251995 0.022068835 10 1 -0.000079249 0.000035669 -0.003394729 11 1 0.000542162 0.009196353 -0.010774339 12 6 0.001657043 -0.007351160 -0.013061028 13 1 -0.001361970 0.000052989 0.004975414 14 6 0.009238937 0.009340749 0.015173263 15 1 0.001635830 0.000969275 -0.005304682 16 1 0.001924640 0.000840875 -0.015751538 ------------------------------------------------------------------- Cartesian Forces: Max 0.023162096 RMS 0.008496391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010185798 RMS 0.003165799 Search for a local minimum. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.29D-02 DEPred=-3.60D-02 R= 9.16D-01 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1885D+00 Trust test= 9.16D-01 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00534 0.01018 0.01031 0.01182 0.01528 Eigenvalues --- 0.01542 0.01849 0.02219 0.02283 0.02426 Eigenvalues --- 0.02458 0.02527 0.02788 0.03036 0.03357 Eigenvalues --- 0.03523 0.04479 0.06511 0.07515 0.07643 Eigenvalues --- 0.08014 0.09343 0.14329 0.14457 0.14972 Eigenvalues --- 0.16674 0.23072 0.26642 0.27775 0.31701 Eigenvalues --- 0.38683 0.39064 0.40270 0.40335 0.40357 Eigenvalues --- 0.40392 0.44754 0.46392 0.47252 0.58521 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.78130086D-02 EMin= 5.33776529D-03 Quartic linear search produced a step of 0.19235. Iteration 1 RMS(Cart)= 0.05383397 RMS(Int)= 0.01014523 Iteration 2 RMS(Cart)= 0.00800301 RMS(Int)= 0.00136465 Iteration 3 RMS(Cart)= 0.00003121 RMS(Int)= 0.00136423 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00136423 Iteration 1 RMS(Cart)= 0.00023105 RMS(Int)= 0.00021718 Iteration 2 RMS(Cart)= 0.00011332 RMS(Int)= 0.00024278 Iteration 3 RMS(Cart)= 0.00005563 RMS(Int)= 0.00027087 Iteration 4 RMS(Cart)= 0.00002735 RMS(Int)= 0.00028735 Iteration 5 RMS(Cart)= 0.00001348 RMS(Int)= 0.00029600 Iteration 6 RMS(Cart)= 0.00000666 RMS(Int)= 0.00030039 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00030259 Iteration 8 RMS(Cart)= 0.00000165 RMS(Int)= 0.00030369 Iteration 9 RMS(Cart)= 0.00000083 RMS(Int)= 0.00030424 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02946 -0.00010 -0.00046 -0.00134 -0.00180 2.02766 R2 2.01611 -0.00226 0.02831 -0.02580 0.00255 2.01866 R3 2.58115 0.01019 0.02037 -0.00497 0.01519 2.59634 R4 4.15739 -0.00283 0.00000 0.00000 0.00000 4.15739 R5 4.29167 0.00743 0.01398 0.26367 0.27926 4.57094 R6 4.29671 0.00667 0.01403 0.26144 0.27769 4.57440 R7 2.03404 -0.00002 0.00023 -0.00016 0.00007 2.03411 R8 2.59627 0.00706 -0.00200 0.01193 0.00976 2.60603 R9 2.02668 0.00050 0.00039 0.00065 0.00105 2.02773 R10 1.99701 0.00643 0.02466 0.00824 0.03271 2.02972 R11 4.20012 -0.00717 0.00000 0.00000 0.00000 4.20012 R12 4.54084 0.00233 0.01395 0.20763 0.22371 4.76455 R13 4.53279 0.00243 0.01391 0.20712 0.22284 4.75563 R14 2.02611 0.00075 0.00056 0.00109 0.00165 2.02775 R15 1.99683 0.00693 0.02593 0.00546 0.03124 2.02807 R16 2.59466 0.00888 -0.00059 0.01441 0.01401 2.60867 R17 2.03379 0.00000 0.00027 -0.00027 0.00001 2.03380 R18 2.57933 0.00999 0.01905 -0.00137 0.01784 2.59717 R19 2.03033 -0.00043 -0.00063 -0.00177 -0.00240 2.02793 R20 2.01227 -0.00159 0.02685 -0.02008 0.00700 2.01927 A1 2.01875 -0.00044 -0.00209 -0.00914 -0.01560 2.00315 A2 2.09361 0.00046 0.00100 0.01172 0.00992 2.10353 A3 1.39258 0.00100 -0.00143 0.02985 0.02896 1.42154 A4 2.15308 -0.00101 0.00015 -0.02917 -0.03236 2.12073 A5 1.85606 0.00449 0.00870 0.12267 0.13090 1.98696 A6 1.62673 -0.00043 -0.00235 -0.01540 -0.01731 1.60942 A7 1.26339 -0.00421 -0.00924 -0.11450 -0.12362 1.13977 A8 2.05910 -0.00035 -0.00132 0.00385 0.00228 2.06137 A9 2.15667 0.00061 0.00058 -0.01254 -0.01352 2.14316 A10 2.06022 -0.00042 0.00041 0.00166 0.00183 2.06206 A11 2.10494 0.00079 0.00161 0.00295 0.00318 2.10813 A12 2.10420 -0.00094 -0.00256 -0.00765 -0.01158 2.09262 A13 1.52508 -0.00119 -0.00054 -0.02116 -0.02131 1.50377 A14 2.03775 -0.00088 -0.00141 -0.02202 -0.02651 2.01125 A15 1.48104 0.00009 0.00242 0.02428 0.02730 1.50835 A16 1.96009 0.00501 0.00773 0.09265 0.09923 2.05932 A17 1.18019 -0.00490 -0.00744 -0.09361 -0.09993 1.08026 A18 1.50018 -0.00101 0.00059 0.00167 0.00268 1.50286 A19 1.96527 0.00473 0.00717 0.09453 0.10087 2.06614 A20 1.50399 0.00008 0.00147 0.00087 0.00240 1.50640 A21 2.03498 -0.00061 -0.00143 -0.01459 -0.01793 2.01705 A22 2.10869 0.00025 0.00063 -0.00077 -0.00181 2.10688 A23 2.10288 -0.00070 -0.00156 -0.01231 -0.01654 2.08634 A24 1.17656 -0.00486 -0.00745 -0.09376 -0.10033 1.07623 A25 2.06428 -0.00091 -0.00031 -0.00285 -0.00372 2.06055 A26 2.15164 0.00080 0.00086 -0.00805 -0.00819 2.14345 A27 2.05977 -0.00006 -0.00091 0.00382 0.00251 2.06228 A28 1.65661 -0.00249 -0.00442 -0.05271 -0.05646 1.60015 A29 1.37241 0.00238 -0.00071 0.05135 0.05143 1.42384 A30 1.85460 0.00468 0.00925 0.12173 0.12988 1.98448 A31 2.09249 0.00096 0.00194 0.00568 0.00603 2.09852 A32 2.15125 -0.00128 -0.00125 -0.01518 -0.01711 2.13414 A33 2.01930 -0.00055 -0.00145 -0.01509 -0.02197 1.99733 A34 1.26597 -0.00461 -0.00912 -0.11627 -0.12468 1.14130 D1 -1.65051 -0.00245 -0.00353 -0.06361 -0.06611 -1.71663 D2 1.69296 0.00302 0.00204 0.08431 0.08312 1.77608 D3 -0.14380 0.00064 -0.00156 0.02479 0.02288 -0.12092 D4 0.01145 0.00338 0.00668 0.12214 0.12856 0.14001 D5 3.02170 0.00186 0.00349 0.05846 0.06131 3.08301 D6 2.94290 -0.00243 0.00059 -0.03439 -0.03229 2.91061 D7 -0.33003 -0.00395 -0.00260 -0.09807 -0.09954 -0.42957 D8 -1.38582 0.00250 0.00970 0.09704 0.10557 -1.28025 D9 1.62444 0.00098 0.00651 0.03335 0.03832 1.66276 D10 2.29938 -0.00116 -0.00295 -0.04270 -0.04396 2.25542 D11 0.31073 -0.00064 0.00015 -0.03215 -0.03413 0.27659 D12 -1.89164 -0.00065 -0.00149 -0.02924 -0.03227 -1.92391 D13 -1.90189 0.00033 0.00038 -0.03261 -0.03158 -1.93347 D14 2.29507 -0.00106 -0.00236 -0.04724 -0.04545 2.24962 D15 0.31048 -0.00060 0.00020 -0.03215 -0.03421 0.27627 D16 -3.09233 -0.00161 -0.00310 -0.03457 -0.03741 -3.12974 D17 0.34465 0.00264 0.00748 0.07521 0.08236 0.42702 D18 -1.65322 -0.00232 -0.00080 -0.01932 -0.01877 -1.67200 D19 -0.08215 -0.00313 -0.00640 -0.09814 -0.10466 -0.18682 D20 -2.92835 0.00113 0.00419 0.01163 0.01511 -2.91324 D21 1.35696 -0.00384 -0.00410 -0.08289 -0.08602 1.27093 D22 -1.73415 -0.00115 -0.00329 -0.02975 -0.03212 -1.76627 D23 1.69187 0.00268 0.00649 0.07196 0.07656 1.76843 D24 0.02259 0.00024 -0.00001 0.00202 0.00181 0.02439 D25 2.07967 -0.00095 -0.00097 -0.00605 -0.00753 2.07214 D26 -2.09076 0.00000 0.00047 -0.00288 -0.00475 -2.09551 D27 -0.05137 -0.00038 0.00057 -0.00684 -0.00598 -0.05735 D28 -2.09657 0.00009 0.00101 -0.00439 -0.00405 -2.10063 D29 -0.05150 -0.00038 0.00058 -0.00690 -0.00605 -0.05755 D30 2.06956 -0.00028 0.00064 -0.00330 -0.00161 2.06794 D31 0.02267 0.00023 -0.00003 0.00210 0.00188 0.02456 D32 1.71674 0.00134 0.00401 0.04968 0.05244 1.76918 D33 -1.71000 -0.00265 -0.00585 -0.05544 -0.06018 -1.77019 D34 1.36742 -0.00458 -0.00498 -0.09867 -0.10298 1.26445 D35 -1.64017 -0.00300 -0.00150 -0.03595 -0.03664 -1.67681 D36 -0.08081 -0.00341 -0.00648 -0.10127 -0.10783 -0.18864 D37 -3.08840 -0.00183 -0.00300 -0.03854 -0.04149 -3.12989 D38 -2.92515 0.00089 0.00409 0.01068 0.01349 -2.91166 D39 0.35044 0.00248 0.00756 0.07340 0.07982 0.43026 D40 1.63922 -0.00021 0.00554 0.01639 0.02054 1.65976 D41 3.03033 0.00109 0.00225 0.04556 0.04718 3.07751 D42 -0.33493 -0.00373 -0.00228 -0.09093 -0.09302 -0.42795 D43 -1.36870 0.00143 0.00898 0.07945 0.08738 -1.28131 D44 0.02242 0.00274 0.00568 0.10861 0.11402 0.13644 D45 2.94034 -0.00208 0.00115 -0.02788 -0.02617 2.91416 D46 -0.14390 0.00067 -0.00167 0.02524 0.02323 -0.12067 D47 1.72955 0.00042 -0.00083 0.04369 0.04124 1.77079 D48 -1.62711 -0.00404 -0.00482 -0.08508 -0.08821 -1.71532 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.003001 0.000300 NO Maximum Displacement 0.249711 0.001800 NO RMS Displacement 0.059833 0.001200 NO Predicted change in Energy=-1.154395D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234497 -1.876345 0.450654 2 1 0 1.138911 -1.322390 0.613395 3 1 0 0.276276 -2.900203 0.752447 4 6 0 -0.963696 -1.223984 0.288092 5 1 0 -0.948968 -0.151522 0.197224 6 6 0 -2.141916 -1.884334 0.009679 7 1 0 -3.058034 -1.341335 -0.121738 8 1 0 -2.256588 -2.915288 0.288313 9 6 0 -1.729710 -2.388381 -2.115412 10 1 0 -2.653218 -2.881967 -2.349771 11 1 0 -1.667319 -1.358289 -2.410018 12 6 0 -0.570429 -3.113863 -1.927329 13 1 0 -0.650467 -4.184043 -1.846109 14 6 0 0.632182 -2.527650 -1.612750 15 1 0 1.494962 -3.135297 -1.417817 16 1 0 0.853492 -1.511694 -1.859031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072993 0.000000 3 H 1.068227 1.803599 0.000000 4 C 1.373924 2.129897 2.136087 0.000000 5 H 2.107091 2.429685 3.060187 1.076405 0.000000 6 C 2.416995 3.382910 2.726050 1.379051 2.112093 7 H 3.384469 4.260883 3.783106 2.137284 2.442448 8 H 2.703934 3.764626 2.575082 2.128868 3.058851 9 C 3.271847 4.100209 3.537027 2.778386 3.310798 10 H 4.146390 5.058940 4.266852 3.544251 4.104508 11 H 3.474008 4.125196 4.019483 2.791580 2.961424 12 C 2.798956 3.547745 2.818467 2.938433 3.665035 13 H 3.373982 4.176134 3.042958 3.662632 4.530513 14 C 2.199997 2.581695 2.420666 2.803492 3.379649 15 H 2.581650 2.745766 2.500103 3.550809 4.181396 16 H 2.418836 2.496035 3.013462 2.827558 3.054033 6 7 8 9 10 6 C 0.000000 7 H 1.073028 0.000000 8 H 1.074081 1.813225 0.000000 9 C 2.222609 2.614476 2.516570 0.000000 10 H 2.612222 2.738896 2.667941 1.073042 0.000000 11 H 2.521290 2.677798 3.170563 1.073207 1.815825 12 C 2.780883 3.548265 2.791349 1.380446 2.137813 13 H 3.310140 4.104975 2.957214 2.112272 2.441330 14 C 3.277461 4.153089 3.479840 2.418801 3.385645 15 H 4.102382 5.062400 4.127155 3.382755 4.259121 16 H 3.550128 4.283368 4.031595 2.739935 3.796773 11 12 13 14 15 11 H 0.000000 12 C 2.125604 0.000000 13 H 3.055629 1.076239 0.000000 14 C 2.700138 1.374364 2.107910 0.000000 15 H 3.760617 2.127416 2.426143 1.073137 0.000000 16 H 2.584880 2.144565 3.066515 1.068550 1.800622 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 1.065179 1.220553 -0.217308 2 1 0 1.317641 2.126912 0.298531 3 1 0 0.827707 1.345292 -1.251308 4 6 0 1.440332 0.000565 0.291178 5 1 0 1.873211 -0.026836 1.276325 6 6 0 1.083605 -1.195086 -0.296142 7 1 0 1.385479 -2.130281 0.134753 8 1 0 0.849256 -1.228037 -1.343828 9 6 0 -1.058076 -1.214895 0.297828 10 1 0 -1.340084 -2.155882 -0.133951 11 1 0 -0.829052 -1.236354 1.346094 12 6 0 -1.439680 -0.026190 -0.291230 13 1 0 -1.868726 -0.064728 -1.277498 14 6 0 -1.091435 1.202326 0.217050 15 1 0 -1.360535 2.099700 -0.306332 16 1 0 -0.854445 1.346576 1.248955 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5684623 3.6608148 2.3230900 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 227.8775874967 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) = -231.612631008 A.U. after 14 cycles Convg = 0.2646D-08 -V/T = 2.0019 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 0.006505619 -0.007883153 -0.012636906 2 1 -0.000220183 0.001272489 0.002170357 3 1 -0.002846413 -0.001278593 0.005768264 4 6 -0.002848831 0.004577231 0.007584020 5 1 0.000359179 -0.000476420 -0.002744306 6 6 0.002435460 -0.007132720 -0.015511124 7 1 -0.000131175 0.000995633 0.001022452 8 1 -0.000414997 0.001567867 0.000763499 9 6 -0.001600512 0.005815307 0.015255103 10 1 0.000189163 -0.000643778 -0.001184075 11 1 -0.000962841 -0.000829961 -0.000886798 12 6 -0.001137867 -0.002810697 -0.008561934 13 1 -0.000327221 0.000401463 0.002696713 14 6 0.001930707 0.006611620 0.015295427 15 1 0.000657949 -0.001333959 -0.002037920 16 1 -0.001588037 0.001147673 -0.006992773 ------------------------------------------------------------------- Cartesian Forces: Max 0.015511124 RMS 0.005428659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006230157 RMS 0.001480962 Search for a local minimum. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.09D-02 DEPred=-1.15D-02 R= 9.44D-01 SS= 1.41D+00 RLast= 7.44D-01 DXNew= 1.4270D+00 2.2326D+00 Trust test= 9.44D-01 RLast= 7.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00522 0.00992 0.01015 0.01165 0.01529 Eigenvalues --- 0.01631 0.01893 0.02223 0.02300 0.02319 Eigenvalues --- 0.02400 0.02458 0.02758 0.02978 0.03316 Eigenvalues --- 0.03426 0.04262 0.06205 0.07203 0.07305 Eigenvalues --- 0.07677 0.08976 0.14109 0.14299 0.14802 Eigenvalues --- 0.16414 0.21511 0.26514 0.26645 0.30848 Eigenvalues --- 0.38668 0.39051 0.40268 0.40339 0.40359 Eigenvalues --- 0.40400 0.44639 0.46227 0.47030 0.55814 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.74996208D-03 EMin= 5.22192233D-03 Quartic linear search produced a step of 0.40983. Iteration 1 RMS(Cart)= 0.04472835 RMS(Int)= 0.00206167 Iteration 2 RMS(Cart)= 0.00178431 RMS(Int)= 0.00134602 Iteration 3 RMS(Cart)= 0.00000223 RMS(Int)= 0.00134602 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00134602 Iteration 1 RMS(Cart)= 0.00017419 RMS(Int)= 0.00017096 Iteration 2 RMS(Cart)= 0.00008665 RMS(Int)= 0.00019101 Iteration 3 RMS(Cart)= 0.00004347 RMS(Int)= 0.00021380 Iteration 4 RMS(Cart)= 0.00002205 RMS(Int)= 0.00022777 Iteration 5 RMS(Cart)= 0.00001133 RMS(Int)= 0.00023548 Iteration 6 RMS(Cart)= 0.00000592 RMS(Int)= 0.00023963 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.00024185 Iteration 8 RMS(Cart)= 0.00000170 RMS(Int)= 0.00024303 Iteration 9 RMS(Cart)= 0.00000094 RMS(Int)= 0.00024367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02766 0.00080 -0.00074 0.00207 0.00133 2.02900 R2 2.01866 0.00069 0.00104 0.00438 0.00536 2.02402 R3 2.59634 0.00347 0.00622 0.01253 0.01910 2.61544 R4 4.15739 -0.00478 0.00000 0.00000 0.00000 4.15739 R5 4.57094 0.00116 0.11445 0.06229 0.17871 4.74964 R6 4.57440 0.00115 0.11380 0.04080 0.15605 4.73044 R7 2.03411 -0.00024 0.00003 -0.00128 -0.00125 2.03286 R8 2.60603 0.00143 0.00400 -0.00454 -0.00049 2.60553 R9 2.02773 0.00049 0.00043 0.00174 0.00217 2.02990 R10 2.02972 -0.00138 0.01341 -0.01126 0.00183 2.03155 R11 4.20012 -0.00623 0.00000 0.00000 0.00000 4.20013 R12 4.76455 -0.00229 0.09168 -0.04780 0.04472 4.80926 R13 4.75563 -0.00223 0.09133 -0.02762 0.06510 4.82073 R14 2.02775 0.00039 0.00068 0.00160 0.00227 2.03003 R15 2.02807 -0.00085 0.01280 -0.01193 0.00041 2.02848 R16 2.60867 0.00047 0.00574 -0.01365 -0.00826 2.60040 R17 2.03380 -0.00017 0.00000 -0.00070 -0.00070 2.03310 R18 2.59717 0.00285 0.00731 0.00603 0.01329 2.61046 R19 2.02793 0.00091 -0.00098 0.00139 0.00041 2.02835 R20 2.01927 0.00041 0.00287 0.00818 0.01129 2.03056 A1 2.00315 0.00072 -0.00639 0.00656 -0.00459 1.99857 A2 2.10353 -0.00096 0.00406 -0.01759 -0.01490 2.08863 A3 1.42154 0.00051 0.01187 0.03720 0.04902 1.47056 A4 2.12073 -0.00059 -0.01326 0.00780 -0.00576 2.11497 A5 1.98696 0.00297 0.05365 0.02673 0.07801 2.06497 A6 1.60942 -0.00119 -0.00709 -0.05397 -0.05996 1.54946 A7 1.13977 -0.00289 -0.05066 -0.01820 -0.06952 1.07024 A8 2.06137 0.00035 0.00093 0.00069 0.00095 2.06232 A9 2.14316 -0.00052 -0.00554 -0.00642 -0.01353 2.12963 A10 2.06206 -0.00003 0.00075 -0.00228 -0.00275 2.05930 A11 2.10813 -0.00082 0.00131 -0.00811 -0.00748 2.10064 A12 2.09262 -0.00008 -0.00475 -0.01213 -0.01818 2.07444 A13 1.50377 -0.00021 -0.00873 0.04632 0.03707 1.54083 A14 2.01125 0.00023 -0.01086 0.01688 0.00454 2.01579 A15 1.50835 -0.00057 0.01119 -0.03160 -0.02020 1.48815 A16 2.05932 0.00224 0.04067 -0.01070 0.02997 2.08929 A17 1.08026 -0.00211 -0.04095 0.01205 -0.02905 1.05120 A18 1.50286 -0.00028 0.00110 -0.00864 -0.00687 1.49599 A19 2.06614 0.00194 0.04134 -0.02398 0.01690 2.08304 A20 1.50640 -0.00027 0.00099 0.02681 0.02752 1.53392 A21 2.01705 -0.00013 -0.00735 0.00284 -0.00544 2.01161 A22 2.10688 -0.00082 -0.00074 -0.00303 -0.00424 2.10264 A23 2.08634 0.00029 -0.00678 0.00165 -0.00700 2.07934 A24 1.07623 -0.00207 -0.04112 0.02104 -0.02001 1.05622 A25 2.06055 0.00022 -0.00153 0.00574 0.00352 2.06408 A26 2.14345 -0.00020 -0.00336 -0.01678 -0.02236 2.12109 A27 2.06228 -0.00021 0.00103 0.00274 0.00310 2.06538 A28 1.60015 -0.00044 -0.02314 0.00199 -0.01975 1.58040 A29 1.42384 0.00016 0.02108 0.01131 0.03145 1.45529 A30 1.98448 0.00310 0.05323 0.03863 0.09015 2.07463 A31 2.09852 -0.00037 0.00247 -0.00318 -0.00277 2.09575 A32 2.13414 -0.00163 -0.00701 -0.04361 -0.05083 2.08331 A33 1.99733 0.00108 -0.00901 0.03063 0.01586 2.01319 A34 1.14130 -0.00289 -0.05110 -0.02780 -0.07943 1.06186 D1 -1.71663 -0.00184 -0.02710 -0.02224 -0.04950 -1.76613 D2 1.77608 0.00086 0.03406 -0.00879 0.02264 1.79872 D3 -0.12092 0.00050 0.00938 0.03768 0.04659 -0.07434 D4 0.14001 0.00154 0.05269 0.04087 0.09285 0.23286 D5 3.08301 0.00031 0.02513 -0.00677 0.01709 3.10010 D6 2.91061 -0.00098 -0.01323 0.03179 0.01921 2.92983 D7 -0.42957 -0.00221 -0.04080 -0.01584 -0.05654 -0.48611 D8 -1.28025 0.00160 0.04327 0.02863 0.07001 -1.21024 D9 1.66276 0.00037 0.01570 -0.01901 -0.00575 1.65701 D10 2.25542 -0.00008 -0.01802 -0.06200 -0.07712 2.17830 D11 0.27659 -0.00116 -0.01399 -0.08539 -0.10189 0.17470 D12 -1.92391 -0.00089 -0.01322 -0.07324 -0.08687 -2.01077 D13 -1.93347 -0.00013 -0.01294 -0.04870 -0.06255 -1.99602 D14 2.24962 0.00018 -0.01863 -0.04458 -0.06083 2.18879 D15 0.27627 -0.00114 -0.01402 -0.08373 -0.10073 0.17553 D16 -3.12974 -0.00015 -0.01533 0.02848 0.01347 -3.11627 D17 0.42702 0.00166 0.03375 0.03393 0.06664 0.49365 D18 -1.67200 -0.00084 -0.00769 0.02068 0.01300 -1.65899 D19 -0.18682 -0.00134 -0.04289 -0.01885 -0.06176 -0.24857 D20 -2.91324 0.00047 0.00619 -0.01340 -0.00859 -2.92183 D21 1.27093 -0.00203 -0.03525 -0.02665 -0.06223 1.20870 D22 -1.76627 -0.00119 -0.01317 -0.03046 -0.04231 -1.80859 D23 1.76843 0.00076 0.03138 -0.02003 0.01076 1.77919 D24 0.02439 0.00006 0.00074 0.01566 0.01643 0.04082 D25 2.07214 0.00021 -0.00309 -0.02627 -0.02920 2.04294 D26 -2.09551 -0.00053 -0.00195 -0.03604 -0.03894 -2.13445 D27 -0.05735 -0.00014 -0.00245 -0.03658 -0.03951 -0.09686 D28 -2.10063 -0.00021 -0.00166 -0.02987 -0.03208 -2.13271 D29 -0.05755 -0.00013 -0.00248 -0.03632 -0.03902 -0.09657 D30 2.06794 0.00055 -0.00066 -0.02464 -0.02537 2.04257 D31 0.02456 0.00005 0.00077 0.01547 0.01607 0.04062 D32 1.76918 0.00074 0.02149 -0.00768 0.01355 1.78273 D33 -1.77019 -0.00116 -0.02466 -0.00461 -0.02822 -1.79841 D34 1.26445 -0.00171 -0.04220 -0.00578 -0.04741 1.21704 D35 -1.67681 -0.00058 -0.01502 0.04238 0.02850 -1.64831 D36 -0.18864 -0.00133 -0.04419 -0.01232 -0.05642 -0.24506 D37 -3.12989 -0.00020 -0.01701 0.03585 0.01949 -3.11040 D38 -2.91166 0.00049 0.00553 -0.01698 -0.01211 -2.92377 D39 0.43026 0.00162 0.03271 0.03118 0.06381 0.49407 D40 1.65976 0.00069 0.00842 0.00139 0.00845 1.66820 D41 3.07751 0.00064 0.01934 0.01585 0.03351 3.11102 D42 -0.42795 -0.00221 -0.03812 -0.03111 -0.06829 -0.49624 D43 -1.28131 0.00177 0.03581 0.04927 0.08437 -1.19694 D44 0.13644 0.00172 0.04673 0.06374 0.10944 0.24588 D45 2.91416 -0.00112 -0.01073 0.01677 0.00764 2.92180 D46 -0.12067 0.00048 0.00952 0.03667 0.04584 -0.07483 D47 1.77079 0.00129 0.01690 0.04141 0.05383 1.82462 D48 -1.71532 -0.00164 -0.03615 -0.00850 -0.04610 -1.76142 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.145773 0.001800 NO RMS Displacement 0.045121 0.001200 NO Predicted change in Energy=-2.080352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232578 -1.927441 0.475135 2 1 0 1.140229 -1.389477 0.674121 3 1 0 0.236037 -2.944402 0.811226 4 6 0 -0.952464 -1.232779 0.305837 5 1 0 -0.900657 -0.168046 0.161331 6 6 0 -2.136411 -1.870303 0.001058 7 1 0 -3.036129 -1.302573 -0.147432 8 1 0 -2.277975 -2.885088 0.326491 9 6 0 -1.728104 -2.403724 -2.117609 10 1 0 -2.646462 -2.914334 -2.340982 11 1 0 -1.676301 -1.385898 -2.454636 12 6 0 -0.561170 -3.111413 -1.941494 13 1 0 -0.627047 -4.176433 -1.804060 14 6 0 0.624397 -2.480598 -1.617824 15 1 0 1.514930 -3.058158 -1.458243 16 1 0 0.784524 -1.465918 -1.933090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073700 0.000000 3 H 1.071064 1.803927 0.000000 4 C 1.384030 2.130622 2.144203 0.000000 5 H 2.116167 2.433118 3.069623 1.075742 0.000000 6 C 2.416634 3.379434 2.727374 1.378789 2.109610 7 H 3.385630 4.257284 3.784402 2.133538 2.437770 8 H 2.691107 3.747241 2.561004 2.118379 3.050672 9 C 3.285337 4.129139 3.567668 2.801039 3.297953 10 H 4.146486 5.074945 4.271548 3.564114 4.105059 11 H 3.538452 4.209747 4.092899 2.857901 2.987988 12 C 2.805695 3.563883 2.870697 2.955144 3.633254 13 H 3.315366 4.126957 3.017041 3.636298 4.472672 14 C 2.199996 2.590297 2.503241 2.782806 3.292276 15 H 2.580871 2.733472 2.607488 3.540059 4.100101 16 H 2.513403 2.632474 3.165126 2.843286 2.985114 6 7 8 9 10 6 C 0.000000 7 H 1.074178 0.000000 8 H 1.075051 1.817623 0.000000 9 C 2.222611 2.608650 2.551018 0.000000 10 H 2.614442 2.749777 2.692963 1.074244 0.000000 11 H 2.544952 2.679415 3.216247 1.073424 1.813903 12 C 2.791997 3.551899 2.853489 1.376073 2.132340 13 H 3.294672 4.099654 2.988709 2.110246 2.441150 14 C 3.258113 4.116946 3.516778 2.406233 3.377811 15 H 4.107657 5.050984 4.195397 3.373473 4.256419 16 H 3.526517 4.220503 4.061853 2.688276 3.746459 11 12 13 14 15 11 H 0.000000 12 C 2.117601 0.000000 13 H 3.051437 1.075869 0.000000 14 C 2.681759 1.381397 2.115810 0.000000 15 H 3.738075 2.132266 2.440942 1.073355 0.000000 16 H 2.516759 2.125704 3.058770 1.074527 1.814993 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 1.129500 1.166574 -0.244611 2 1 0 1.442627 2.066126 0.250957 3 1 0 0.957657 1.275368 -1.296187 4 6 0 1.442133 -0.063763 0.306815 5 1 0 1.797882 -0.089648 1.321702 6 6 0 1.023386 -1.247663 -0.262474 7 1 0 1.261710 -2.187016 0.200858 8 1 0 0.860601 -1.283639 -1.324520 9 6 0 -1.135297 -1.159400 0.259352 10 1 0 -1.456032 -2.074811 -0.202331 11 1 0 -0.970526 -1.213918 1.318652 12 6 0 -1.445739 0.054844 -0.308815 13 1 0 -1.806151 0.065735 -1.322462 14 6 0 -1.013643 1.243720 0.246276 15 1 0 -1.245618 2.176301 -0.231814 16 1 0 -0.844191 1.299636 1.305884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5731030 3.6354536 2.3232182 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 227.5442410833 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) = -231.614422354 A.U. after 13 cycles Convg = 0.2128D-08 -V/T = 2.0021 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 0.003445090 -0.000792173 -0.015443471 2 1 0.000357531 0.000515443 0.000761834 3 1 -0.002669483 -0.000874788 0.001151724 4 6 -0.000317644 -0.001241104 -0.000280200 5 1 0.000838990 0.000106761 -0.000007607 6 6 0.002238650 -0.003551160 -0.007694687 7 1 0.000098774 -0.000227118 0.000328026 8 1 -0.001162550 0.000807836 -0.002728693 9 6 -0.003742515 0.003376466 0.008700350 10 1 0.000205561 0.000050617 -0.000002285 11 1 -0.001515473 0.000351733 0.001529602 12 6 0.000447854 -0.002123859 0.002048857 13 1 0.000219675 -0.000057842 0.000321627 14 6 0.000014930 0.004873578 0.012009727 15 1 0.000896911 -0.000005743 -0.001109112 16 1 0.000643700 -0.001208647 0.000414309 ------------------------------------------------------------------- Cartesian Forces: Max 0.015443471 RMS 0.003643236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006584253 RMS 0.001385960 Search for a local minimum. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -1.79D-03 DEPred=-2.08D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 4.85D-01 DXNew= 2.4000D+00 1.4563D+00 Trust test= 8.61D-01 RLast= 4.85D-01 DXMaxT set to 1.46D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00511 0.00983 0.01031 0.01157 0.01389 Eigenvalues --- 0.01551 0.01945 0.02157 0.02220 0.02309 Eigenvalues --- 0.02425 0.02557 0.02733 0.02964 0.03224 Eigenvalues --- 0.03914 0.04253 0.06022 0.06919 0.07228 Eigenvalues --- 0.07539 0.08760 0.13973 0.14024 0.14564 Eigenvalues --- 0.16244 0.20603 0.26168 0.26205 0.30481 Eigenvalues --- 0.38683 0.39044 0.40267 0.40322 0.40352 Eigenvalues --- 0.40384 0.44842 0.45975 0.46826 0.55506 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09831065D-03 EMin= 5.10784578D-03 Quartic linear search produced a step of -0.06157. Iteration 1 RMS(Cart)= 0.02477397 RMS(Int)= 0.00087286 Iteration 2 RMS(Cart)= 0.00073854 RMS(Int)= 0.00038738 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00038738 Iteration 1 RMS(Cart)= 0.00004213 RMS(Int)= 0.00004290 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00004792 Iteration 3 RMS(Cart)= 0.00001078 RMS(Int)= 0.00005375 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00005740 Iteration 5 RMS(Cart)= 0.00000292 RMS(Int)= 0.00005947 Iteration 6 RMS(Cart)= 0.00000156 RMS(Int)= 0.00006061 Iteration 7 RMS(Cart)= 0.00000085 RMS(Int)= 0.00006123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00070 -0.00008 0.00031 0.00023 2.02923 R2 2.02402 0.00138 -0.00033 0.01578 0.01509 2.03910 R3 2.61544 -0.00058 -0.00118 -0.00581 -0.00731 2.60813 R4 4.15739 -0.00658 0.00000 0.00000 0.00000 4.15739 R5 4.74964 -0.00322 -0.01100 0.00744 -0.00331 4.74633 R6 4.73044 -0.00247 -0.00961 0.07020 0.06155 4.79199 R7 2.03286 0.00015 0.00008 0.00017 0.00025 2.03311 R8 2.60553 0.00072 0.00003 0.00166 0.00168 2.60722 R9 2.02990 -0.00025 -0.00013 0.00130 0.00116 2.03107 R10 2.03155 -0.00086 -0.00011 -0.00449 -0.00452 2.02704 R11 4.20013 -0.00550 0.00000 0.00000 0.00000 4.20013 R12 4.80926 -0.00262 -0.00275 -0.00590 -0.00852 4.80074 R13 4.82073 -0.00333 -0.00401 -0.01997 -0.02404 4.79669 R14 2.03003 -0.00020 -0.00014 0.00121 0.00107 2.03110 R15 2.02848 0.00007 -0.00003 0.00735 0.00754 2.03602 R16 2.60040 0.00330 0.00051 0.01615 0.01698 2.61738 R17 2.03310 0.00008 0.00004 0.00008 0.00012 2.03322 R18 2.61046 0.00209 -0.00082 0.00915 0.00836 2.61882 R19 2.02835 0.00058 -0.00003 0.00202 0.00200 2.03035 R20 2.03056 -0.00054 -0.00070 -0.01102 -0.01181 2.01875 A1 1.99857 0.00076 0.00028 0.02503 0.02434 2.02291 A2 2.08863 0.00067 0.00092 0.01230 0.01226 2.10089 A3 1.47056 -0.00071 -0.00302 0.01329 0.00959 1.48015 A4 2.11497 -0.00231 0.00035 -0.06987 -0.07048 2.04449 A5 2.06497 0.00176 -0.00480 0.03424 0.03001 2.09497 A6 1.54946 0.00129 0.00369 0.03695 0.04148 1.59094 A7 1.07024 -0.00211 0.00428 -0.03095 -0.02694 1.04330 A8 2.06232 -0.00099 -0.00006 0.00450 0.00451 2.06683 A9 2.12963 0.00056 0.00083 -0.01209 -0.01164 2.11798 A10 2.05930 0.00057 0.00017 0.00287 0.00335 2.06265 A11 2.10064 0.00006 0.00046 -0.01161 -0.01122 2.08943 A12 2.07444 0.00039 0.00112 0.02736 0.02868 2.10312 A13 1.54083 -0.00094 -0.00228 -0.00030 -0.00241 1.53842 A14 2.01579 -0.00050 -0.00028 -0.01156 -0.01197 2.00381 A15 1.48815 -0.00031 0.00124 -0.00478 -0.00337 1.48477 A16 2.08929 0.00138 -0.00185 -0.00945 -0.01176 2.07753 A17 1.05120 -0.00126 0.00179 0.00876 0.01060 1.06181 A18 1.49599 -0.00060 0.00042 -0.00975 -0.00936 1.48662 A19 2.08304 0.00138 -0.00104 -0.00593 -0.00736 2.07569 A20 1.53392 -0.00094 -0.00169 0.00333 0.00153 1.53544 A21 2.01161 -0.00024 0.00034 -0.01065 -0.01044 2.00116 A22 2.10264 0.00008 0.00026 -0.01740 -0.01730 2.08534 A23 2.07934 0.00024 0.00043 0.03033 0.03117 2.11050 A24 1.05622 -0.00154 0.00123 0.00294 0.00410 1.06032 A25 2.06408 -0.00024 -0.00022 -0.01204 -0.01227 2.05180 A26 2.12109 0.00074 0.00138 0.02058 0.02213 2.14322 A27 2.06538 -0.00041 -0.00019 -0.01111 -0.01128 2.05410 A28 1.58040 -0.00186 0.00122 -0.03802 -0.03662 1.54378 A29 1.45529 0.00067 -0.00194 0.05378 0.05201 1.50730 A30 2.07463 0.00224 -0.00555 0.00552 -0.00034 2.07429 A31 2.09575 0.00011 0.00017 -0.00438 -0.00371 2.09204 A32 2.08331 0.00012 0.00313 0.01082 0.01380 2.09711 A33 2.01319 -0.00065 -0.00098 -0.01528 -0.01625 1.99694 A34 1.06186 -0.00183 0.00489 -0.00369 0.00108 1.06295 D1 -1.76613 -0.00032 0.00305 -0.03390 -0.03147 -1.79760 D2 1.79872 0.00164 -0.00139 0.04189 0.03893 1.83765 D3 -0.07434 0.00017 -0.00287 0.01567 0.01282 -0.06152 D4 0.23286 0.00055 -0.00572 0.05985 0.05403 0.28689 D5 3.10010 0.00119 -0.00105 0.04055 0.03925 3.13935 D6 2.92983 -0.00154 -0.00118 -0.01821 -0.01808 2.91175 D7 -0.48611 -0.00090 0.00348 -0.03751 -0.03286 -0.51897 D8 -1.21024 0.00069 -0.00431 0.02434 0.01960 -1.19064 D9 1.65701 0.00133 0.00035 0.00504 0.00482 1.66183 D10 2.17830 0.00025 0.00475 0.00445 0.00874 2.18704 D11 0.17470 -0.00048 0.00627 -0.03620 -0.02989 0.14482 D12 -2.01077 0.00082 0.00535 0.01100 0.01593 -1.99484 D13 -1.99602 -0.00020 0.00385 -0.02837 -0.02441 -2.02042 D14 2.18879 -0.00051 0.00375 -0.02580 -0.02142 2.16737 D15 0.17553 -0.00043 0.00620 -0.03882 -0.03218 0.14336 D16 -3.11627 -0.00036 -0.00083 -0.00166 -0.00221 -3.11848 D17 0.49365 -0.00011 -0.00410 -0.00876 -0.01251 0.48114 D18 -1.65899 -0.00128 -0.00080 -0.00627 -0.00643 -1.66542 D19 -0.24857 0.00005 0.00380 -0.02068 -0.01678 -0.26535 D20 -2.92183 0.00029 0.00053 -0.02778 -0.02708 -2.94891 D21 1.20870 -0.00087 0.00383 -0.02529 -0.02099 1.18771 D22 -1.80859 0.00027 0.00261 0.00865 0.01147 -1.79712 D23 1.77919 0.00036 -0.00066 0.00256 0.00213 1.78132 D24 0.04082 0.00029 -0.00101 0.02182 0.02082 0.06164 D25 2.04294 -0.00034 0.00180 -0.02203 -0.02012 2.02282 D26 -2.13445 -0.00014 0.00240 -0.03329 -0.03085 -2.16530 D27 -0.09686 -0.00064 0.00243 -0.05148 -0.04889 -0.14576 D28 -2.13271 -0.00028 0.00198 -0.03214 -0.03013 -2.16283 D29 -0.09657 -0.00064 0.00240 -0.05148 -0.04904 -0.14561 D30 2.04257 -0.00051 0.00156 -0.01512 -0.01336 2.02921 D31 0.04062 0.00028 -0.00099 0.02170 0.02073 0.06135 D32 1.78273 0.00015 -0.00083 -0.00117 -0.00202 1.78071 D33 -1.79841 0.00036 0.00174 -0.00083 0.00101 -1.79739 D34 1.21704 -0.00131 0.00292 -0.03115 -0.02828 1.18876 D35 -1.64831 -0.00157 -0.00176 -0.01860 -0.02038 -1.66869 D36 -0.24506 -0.00005 0.00347 -0.02354 -0.02008 -0.26514 D37 -3.11040 -0.00031 -0.00120 -0.01100 -0.01218 -3.12258 D38 -2.92377 -0.00019 0.00075 -0.02651 -0.02583 -2.94960 D39 0.49407 -0.00046 -0.00393 -0.01396 -0.01793 0.47614 D40 1.66820 0.00051 -0.00052 -0.02445 -0.02527 1.64293 D41 3.11102 0.00019 -0.00206 0.01592 0.01387 3.12490 D42 -0.49624 -0.00098 0.00420 -0.00932 -0.00504 -0.50128 D43 -1.19694 0.00022 -0.00520 -0.01176 -0.01722 -1.21416 D44 0.24588 -0.00010 -0.00674 0.02862 0.02192 0.26780 D45 2.92180 -0.00127 -0.00047 0.00337 0.00301 2.92481 D46 -0.07483 0.00009 -0.00282 0.01706 0.01410 -0.06073 D47 1.82462 -0.00063 -0.00331 -0.02288 -0.02622 1.79840 D48 -1.76142 -0.00157 0.00284 -0.04456 -0.04145 -1.80287 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.129245 0.001800 NO RMS Displacement 0.024964 0.001200 NO Predicted change in Energy=-5.781590D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230384 -1.916402 0.453458 2 1 0 1.139672 -1.391360 0.678445 3 1 0 0.167644 -2.929154 0.820526 4 6 0 -0.955437 -1.226129 0.304480 5 1 0 -0.912733 -0.162205 0.150386 6 6 0 -2.134845 -1.879923 0.012819 7 1 0 -3.039183 -1.314176 -0.118654 8 1 0 -2.281210 -2.899026 0.313832 9 6 0 -1.729059 -2.392762 -2.111406 10 1 0 -2.636447 -2.923967 -2.334303 11 1 0 -1.716622 -1.366701 -2.439839 12 6 0 -0.550282 -3.099342 -1.939292 13 1 0 -0.624450 -4.161948 -1.787628 14 6 0 0.653471 -2.486955 -1.628716 15 1 0 1.536824 -3.082724 -1.490475 16 1 0 0.842248 -1.483810 -1.943806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073821 0.000000 3 H 1.079048 1.824784 0.000000 4 C 1.380161 2.134627 2.104260 0.000000 5 H 2.115603 2.449905 3.045047 1.075873 0.000000 6 C 2.406200 3.377012 2.656074 1.379679 2.112590 7 H 3.373434 4.254897 3.711328 2.128096 2.433354 8 H 2.700583 3.756119 2.500906 2.134560 3.064251 9 C 3.262647 4.125008 3.532906 2.792137 3.279860 10 H 4.123775 5.067998 4.220889 3.559723 4.095388 11 H 3.530463 4.228796 4.076972 2.851395 2.967544 12 C 2.781014 3.553265 2.856743 2.950863 3.622831 13 H 3.285679 4.107286 2.991598 3.620152 4.453869 14 C 2.199996 2.599944 2.535814 2.813453 3.320040 15 H 2.616480 2.778966 2.690532 3.588896 4.149962 16 H 2.511651 2.640683 3.191496 2.890132 3.035168 6 7 8 9 10 6 C 0.000000 7 H 1.074794 0.000000 8 H 1.072661 1.809231 0.000000 9 C 2.222611 2.617410 2.538298 0.000000 10 H 2.617368 2.768162 2.671972 1.074809 0.000000 11 H 2.540441 2.672046 3.201482 1.077416 1.811710 12 C 2.794380 3.563168 2.848299 1.385060 2.130463 13 H 3.275750 4.089769 2.959047 2.110689 2.424785 14 C 3.292086 4.158292 3.543395 2.432758 3.392992 15 H 4.145814 5.094065 4.226896 3.395231 4.260686 16 H 3.584462 4.292489 4.105576 2.732381 3.785216 11 12 13 14 15 11 H 0.000000 12 C 2.147775 0.000000 13 H 3.071094 1.075934 0.000000 14 C 2.744127 1.385820 2.112802 0.000000 15 H 3.798807 2.134883 2.433953 1.074413 0.000000 16 H 2.609134 2.132863 3.057452 1.068278 1.801241 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 1.007610 1.251436 -0.235980 2 1 0 1.253046 2.187121 0.230224 3 1 0 0.871659 1.279272 -1.306067 4 6 0 1.444620 0.062699 0.312444 5 1 0 1.792084 0.065680 1.330660 6 6 0 1.138933 -1.150962 -0.268157 7 1 0 1.474887 -2.061826 0.192979 8 1 0 0.960554 -1.219992 -1.323627 9 6 0 -1.014926 -1.258227 0.269789 10 1 0 -1.261790 -2.191561 -0.202611 11 1 0 -0.828990 -1.325824 1.328884 12 6 0 -1.437997 -0.070830 -0.304223 13 1 0 -1.780370 -0.104959 -1.323659 14 6 0 -1.140127 1.171041 0.233854 15 1 0 -1.479659 2.063174 -0.259279 16 1 0 -0.990108 1.277979 1.286127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5500036 3.6359963 2.3178173 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 227.2588999509 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) = -231.614135283 A.U. after 14 cycles Convg = 0.1783D-08 -V/T = 2.0023 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 0.002740791 -0.010392760 -0.006914890 2 1 0.000341316 -0.000766682 -0.000074565 3 1 0.004872565 0.002960463 -0.002463235 4 6 -0.002487370 0.001394681 -0.004391794 5 1 -0.000497650 0.000194918 0.000520695 6 6 0.000459352 0.001743844 -0.009654806 7 1 -0.000005351 -0.000489576 -0.000636017 8 1 0.001213196 -0.000229679 -0.000264985 9 6 0.002414045 0.000463656 0.009375152 10 1 -0.000019192 0.000230771 0.000638497 11 1 0.001765017 -0.003305593 0.001650764 12 6 -0.003669365 0.004072049 -0.000460850 13 1 0.000111305 -0.000276652 -0.000902835 14 6 -0.006049321 0.001295952 0.013835722 15 1 -0.000572749 -0.000584250 0.001147430 16 1 -0.000616588 0.003688856 -0.001404284 ------------------------------------------------------------------- Cartesian Forces: Max 0.013835722 RMS 0.003871040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007144542 RMS 0.001798378 Search for a local minimum. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 2.87D-04 DEPred=-5.78D-04 R=-4.97D-01 Trust test=-4.97D-01 RLast= 2.28D-01 DXMaxT set to 7.28D-01 ITU= -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00482 0.00991 0.01043 0.01162 0.01548 Eigenvalues --- 0.01660 0.02058 0.02106 0.02209 0.02313 Eigenvalues --- 0.02422 0.02688 0.02720 0.02893 0.03185 Eigenvalues --- 0.04078 0.05979 0.06527 0.06919 0.07546 Eigenvalues --- 0.08262 0.08926 0.13889 0.14022 0.14588 Eigenvalues --- 0.16224 0.21747 0.26265 0.26404 0.31441 Eigenvalues --- 0.38804 0.39056 0.40242 0.40273 0.40360 Eigenvalues --- 0.40388 0.45380 0.46765 0.47498 0.55668 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-2.71999880D-04 EMin= 4.82421908D-03 Quartic linear search produced a step of -0.60053. Iteration 1 RMS(Cart)= 0.02534362 RMS(Int)= 0.00055447 Iteration 2 RMS(Cart)= 0.00051095 RMS(Int)= 0.00013291 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00013291 Iteration 1 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000293 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 -0.00010 -0.00014 0.00114 0.00101 2.03023 R2 2.03910 -0.00336 -0.00906 -0.00346 -0.01261 2.02649 R3 2.60813 0.00424 0.00439 0.00621 0.01064 2.61877 R4 4.15739 -0.00714 0.00000 0.00000 0.00001 4.15740 R5 4.74633 -0.00171 0.00199 0.01316 0.01516 4.76149 R6 4.79199 -0.00401 -0.03696 0.00933 -0.02760 4.76439 R7 2.03311 0.00010 -0.00015 0.00056 0.00041 2.03352 R8 2.60722 -0.00130 -0.00101 -0.00274 -0.00362 2.60359 R9 2.03107 -0.00018 -0.00070 0.00031 -0.00039 2.03067 R10 2.02704 0.00076 0.00271 -0.00210 0.00074 2.02778 R11 4.20013 -0.00514 0.00000 0.00000 0.00000 4.20013 R12 4.80074 -0.00398 0.00512 -0.02811 -0.02300 4.77774 R13 4.79669 -0.00252 0.01444 -0.04335 -0.02904 4.76765 R14 2.03110 -0.00023 -0.00064 -0.00007 -0.00071 2.03038 R15 2.03602 -0.00195 -0.00453 -0.00299 -0.00754 2.02849 R16 2.61738 -0.00637 -0.01020 -0.00475 -0.01499 2.60239 R17 2.03322 0.00014 -0.00007 0.00026 0.00019 2.03341 R18 2.61882 -0.00163 -0.00502 0.00347 -0.00168 2.61714 R19 2.03035 0.00000 -0.00120 0.00115 -0.00005 2.03030 R20 2.01875 0.00259 0.00709 0.00089 0.00800 2.02675 A1 2.02291 -0.00193 -0.01462 -0.00762 -0.02177 2.00115 A2 2.10089 -0.00048 -0.00736 -0.00459 -0.01149 2.08940 A3 1.48015 0.00001 -0.00576 0.01387 0.00831 1.48846 A4 2.04449 0.00300 0.04232 0.00965 0.05213 2.09662 A5 2.09497 0.00302 -0.01802 0.00541 -0.01253 2.08245 A6 1.59094 -0.00444 -0.02491 -0.01545 -0.04064 1.55030 A7 1.04330 -0.00188 0.01618 -0.00431 0.01182 1.05512 A8 2.06683 -0.00018 -0.00271 -0.00778 -0.01057 2.05626 A9 2.11798 0.00084 0.00699 0.01312 0.02005 2.13803 A10 2.06265 -0.00060 -0.00201 -0.00180 -0.00387 2.05878 A11 2.08943 0.00079 0.00674 -0.00011 0.00658 2.09601 A12 2.10312 -0.00091 -0.01722 0.01692 -0.00026 2.10285 A13 1.53842 -0.00061 0.00145 0.00615 0.00737 1.54579 A14 2.00381 0.00009 0.00719 -0.00613 0.00096 2.00477 A15 1.48477 0.00005 0.00203 -0.00827 -0.00616 1.47861 A16 2.07753 0.00096 0.00706 -0.02395 -0.01676 2.06077 A17 1.06181 -0.00138 -0.00637 0.01937 0.01303 1.07484 A18 1.48662 -0.00056 0.00562 -0.02121 -0.01546 1.47116 A19 2.07569 0.00134 0.00442 -0.01310 -0.00848 2.06720 A20 1.53544 0.00091 -0.00092 0.02393 0.02286 1.55830 A21 2.00116 0.00051 0.00627 0.00435 0.01057 2.01173 A22 2.08534 0.00069 0.01039 0.00100 0.01145 2.09679 A23 2.11050 -0.00182 -0.01872 -0.00150 -0.02015 2.09035 A24 1.06032 -0.00082 -0.00246 0.01244 0.01002 1.07034 A25 2.05180 0.00071 0.00737 0.00125 0.00873 2.06054 A26 2.14322 -0.00067 -0.01329 0.00267 -0.01090 2.13232 A27 2.05410 0.00013 0.00677 -0.00089 0.00593 2.06003 A28 1.54378 0.00153 0.02199 -0.01954 0.00215 1.54593 A29 1.50730 -0.00229 -0.03123 0.01367 -0.01752 1.48978 A30 2.07429 0.00148 0.00020 0.00571 0.00604 2.08033 A31 2.09204 -0.00026 0.00223 -0.00502 -0.00285 2.08919 A32 2.09711 -0.00106 -0.00829 0.01019 0.00188 2.09899 A33 1.99694 0.00091 0.00976 -0.00543 0.00444 2.00137 A34 1.06295 -0.00269 -0.00065 -0.00589 -0.00651 1.05643 D1 -1.79760 -0.00090 0.01890 -0.01247 0.00658 -1.79103 D2 1.83765 -0.00189 -0.02338 -0.00597 -0.02917 1.80848 D3 -0.06152 -0.00040 -0.00770 0.00363 -0.00412 -0.06564 D4 0.28689 -0.00088 -0.03245 0.01192 -0.02043 0.26646 D5 3.13935 -0.00077 -0.02357 0.02553 0.00198 3.14133 D6 2.91175 -0.00021 0.01086 0.00449 0.01539 2.92713 D7 -0.51897 -0.00010 0.01973 0.01810 0.03779 -0.48118 D8 -1.19064 0.00169 -0.01177 0.00474 -0.00708 -1.19772 D9 1.66183 0.00180 -0.00289 0.01834 0.01533 1.67715 D10 2.18704 -0.00098 -0.00525 -0.00778 -0.01290 2.17413 D11 0.14482 0.00070 0.01795 -0.00826 0.00987 0.15469 D12 -1.99484 -0.00105 -0.00957 -0.01136 -0.02080 -2.01564 D13 -2.02042 0.00034 0.01466 -0.00961 0.00543 -2.01499 D14 2.16737 0.00058 0.01287 -0.00537 0.00726 2.17462 D15 0.14336 0.00057 0.01932 -0.00816 0.01117 0.15452 D16 -3.11848 0.00054 0.00133 0.00753 0.00889 -3.10959 D17 0.48114 0.00060 0.00751 -0.01745 -0.00993 0.47121 D18 -1.66542 0.00017 0.00386 0.00154 0.00541 -1.66001 D19 -0.26535 0.00072 0.01007 0.02014 0.03027 -0.23508 D20 -2.94891 0.00077 0.01626 -0.00483 0.01144 -2.93747 D21 1.18771 0.00035 0.01261 0.01415 0.02679 1.21450 D22 -1.79712 0.00045 -0.00689 0.01748 0.01057 -1.78655 D23 1.78132 0.00031 -0.00128 -0.00747 -0.00876 1.77257 D24 0.06164 -0.00034 -0.01250 0.02008 0.00755 0.06919 D25 2.02282 -0.00037 0.01209 -0.03116 -0.01908 2.00374 D26 -2.16530 0.00049 0.01853 -0.03127 -0.01280 -2.17810 D27 -0.14576 0.00079 0.02936 -0.04722 -0.01785 -0.16361 D28 -2.16283 0.00026 0.01809 -0.03861 -0.02062 -2.18345 D29 -0.14561 0.00076 0.02945 -0.04796 -0.01852 -0.16413 D30 2.02921 -0.00038 0.00802 -0.03870 -0.03066 1.99855 D31 0.06135 -0.00026 -0.01245 0.02062 0.00822 0.06957 D32 1.78071 0.00009 0.00121 -0.01068 -0.00944 1.77127 D33 -1.79739 -0.00120 -0.00061 -0.00114 -0.00165 -1.79904 D34 1.18876 0.00043 0.01698 0.00017 0.01741 1.20617 D35 -1.66869 -0.00034 0.01224 -0.01203 0.00057 -1.66812 D36 -0.26514 0.00061 0.01206 0.01101 0.02310 -0.24204 D37 -3.12258 -0.00015 0.00732 -0.00119 0.00626 -3.11633 D38 -2.94960 0.00205 0.01551 0.00026 0.01568 -2.93392 D39 0.47614 0.00128 0.01077 -0.01194 -0.00116 0.47498 D40 1.64293 0.00274 0.01518 0.01653 0.03174 1.67467 D41 3.12490 0.00101 -0.00833 0.02142 0.01297 3.13787 D42 -0.50128 0.00029 0.00303 0.01932 0.02232 -0.47896 D43 -1.21416 0.00189 0.01034 0.00399 0.01447 -1.19969 D44 0.26780 0.00015 -0.01317 0.00887 -0.00429 0.26351 D45 2.92481 -0.00056 -0.00181 0.00678 0.00506 2.92986 D46 -0.06073 -0.00019 -0.00847 0.00366 -0.00477 -0.06550 D47 1.79840 0.00227 0.01575 -0.01124 0.00430 1.80270 D48 -1.80287 0.00132 0.02489 -0.01341 0.01132 -1.79155 Item Value Threshold Converged? Maximum Force 0.006288 0.000450 NO RMS Force 0.001335 0.000300 NO Maximum Displacement 0.080860 0.001800 NO RMS Displacement 0.025293 0.001200 NO Predicted change in Energy=-3.601026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232127 -1.939588 0.467577 2 1 0 1.138280 -1.409959 0.696957 3 1 0 0.210433 -2.956766 0.806488 4 6 0 -0.950488 -1.236945 0.299836 5 1 0 -0.886053 -0.172384 0.156545 6 6 0 -2.144687 -1.857369 0.004558 7 1 0 -3.033087 -1.271985 -0.146464 8 1 0 -2.319017 -2.873039 0.303669 9 6 0 -1.730390 -2.415450 -2.106582 10 1 0 -2.640258 -2.946452 -2.317729 11 1 0 -1.706350 -1.396168 -2.442341 12 6 0 -0.551644 -3.105721 -1.931748 13 1 0 -0.605435 -4.170480 -1.785997 14 6 0 0.639227 -2.466724 -1.629181 15 1 0 1.535177 -3.044922 -1.497778 16 1 0 0.802138 -1.452634 -1.937981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074354 0.000000 3 H 1.072372 1.807072 0.000000 4 C 1.385793 2.133211 2.135935 0.000000 5 H 2.114256 2.433427 3.062269 1.076092 0.000000 6 C 2.422890 3.384889 2.719993 1.377762 2.108657 7 H 3.388858 4.258016 3.777171 2.130172 2.431192 8 H 2.721495 3.774677 2.580302 2.133001 3.060812 9 C 3.271729 4.135228 3.542004 2.790693 3.296361 10 H 4.125809 5.072129 4.229335 3.553785 4.110319 11 H 3.538449 4.236426 4.082207 2.848897 2.987431 12 C 2.780454 3.555495 2.846206 2.937919 3.616250 13 H 3.279784 4.101961 2.976528 3.615991 4.453874 14 C 2.199999 2.603215 2.521208 2.785796 3.283184 15 H 2.604289 2.765410 2.659391 3.560720 4.104950 16 H 2.519671 2.656635 3.185065 2.850622 2.979273 6 7 8 9 10 6 C 0.000000 7 H 1.074586 0.000000 8 H 1.073054 1.809941 0.000000 9 C 2.222613 2.616600 2.522930 0.000000 10 H 2.612414 2.769936 2.642028 1.074433 0.000000 11 H 2.528272 2.654563 3.177590 1.073428 1.814137 12 C 2.800973 3.564742 2.859167 1.377128 2.129942 13 H 3.305430 4.121024 2.997736 2.109130 2.433411 14 C 3.284904 4.136634 3.556995 2.417772 3.385152 15 H 4.148337 5.083147 4.257883 3.380947 4.256321 16 H 3.552611 4.236876 4.096847 2.714616 3.771709 11 12 13 14 15 11 H 0.000000 12 C 2.125234 0.000000 13 H 3.056078 1.076034 0.000000 14 C 2.703525 1.384932 2.115788 0.000000 15 H 3.757404 2.132334 2.435605 1.074386 0.000000 16 H 2.559312 2.136694 3.064482 1.072510 1.807348 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 1.040629 1.231845 -0.258304 2 1 0 1.317841 2.157405 0.211513 3 1 0 0.869989 1.299942 -1.314820 4 6 0 1.435650 0.029564 0.306409 5 1 0 1.790151 0.044448 1.322323 6 6 0 1.112165 -1.189962 -0.247073 7 1 0 1.413722 -2.099440 0.239392 8 1 0 0.935640 -1.279491 -1.301714 9 6 0 -1.054093 -1.229727 0.248662 10 1 0 -1.315425 -2.154976 -0.230947 11 1 0 -0.880176 -1.294890 1.305901 12 6 0 -1.436543 -0.029902 -0.308682 13 1 0 -1.790950 -0.033859 -1.324669 14 6 0 -1.097558 1.187638 0.257642 15 1 0 -1.414220 2.100160 -0.212821 16 1 0 -0.928080 1.263961 1.313923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5457043 3.6518678 2.3222172 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 227.4410856132 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) = -231.614680776 A.U. after 12 cycles Convg = 0.7963D-08 -V/T = 2.0022 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 0.002515200 -0.002276380 -0.014214422 2 1 0.000098573 0.000165267 -0.000428671 3 1 -0.000982789 -0.000415086 0.000178300 4 6 -0.000380181 -0.000628332 0.001397347 5 1 -0.000007385 0.000005059 0.000251865 6 6 0.002479044 -0.002014618 -0.009132015 7 1 0.000385066 0.000028904 -0.000176636 8 1 0.000974551 0.000210798 0.000117646 9 6 -0.001301582 0.002271717 0.007771117 10 1 0.000109693 0.000337582 0.000118341 11 1 -0.000497321 -0.000361693 0.000577752 12 6 -0.000538638 0.000322825 -0.001090396 13 1 0.000395329 0.000010997 -0.000140781 14 6 -0.002277492 0.002118471 0.015030444 15 1 0.000005190 -0.000036913 0.000454866 16 1 -0.000977259 0.000261400 -0.000714756 ------------------------------------------------------------------- Cartesian Forces: Max 0.015030444 RMS 0.003592465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007038826 RMS 0.001218819 Search for a local minimum. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 DE= -2.58D-04 DEPred=-3.60D-04 R= 7.18D-01 SS= 1.41D+00 RLast= 2.09D-01 DXNew= 1.2246D+00 6.2710D-01 Trust test= 7.18D-01 RLast= 2.09D-01 DXMaxT set to 7.28D-01 ITU= 1 -1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00496 0.01027 0.01087 0.01250 0.01523 Eigenvalues --- 0.01668 0.01878 0.02096 0.02239 0.02412 Eigenvalues --- 0.02444 0.02609 0.02721 0.02935 0.03633 Eigenvalues --- 0.04910 0.06001 0.06634 0.06926 0.07590 Eigenvalues --- 0.08371 0.09014 0.13840 0.14171 0.14700 Eigenvalues --- 0.16270 0.21789 0.26085 0.26427 0.31673 Eigenvalues --- 0.38830 0.39056 0.40106 0.40270 0.40358 Eigenvalues --- 0.40409 0.46047 0.47152 0.47471 0.56253 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.31386924D-04 EMin= 4.96120698D-03 Quartic linear search produced a step of -0.20770. Iteration 1 RMS(Cart)= 0.00843408 RMS(Int)= 0.00007345 Iteration 2 RMS(Cart)= 0.00005600 RMS(Int)= 0.00004072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004072 Iteration 1 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000542 Iteration 2 RMS(Cart)= 0.00000232 RMS(Int)= 0.00000605 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000687 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03023 0.00007 -0.00026 0.00031 0.00006 2.03029 R2 2.02649 0.00101 -0.00051 -0.00081 -0.00132 2.02517 R3 2.61877 -0.00116 -0.00069 -0.00015 -0.00081 2.61796 R4 4.15740 -0.00704 0.00000 0.00000 0.00000 4.15739 R5 4.76149 -0.00320 -0.00246 0.00753 0.00511 4.76660 R6 4.76439 -0.00332 -0.00705 -0.00052 -0.00756 4.75683 R7 2.03352 -0.00003 -0.00014 0.00011 -0.00003 2.03349 R8 2.60359 -0.00128 0.00040 -0.00097 -0.00053 2.60306 R9 2.03067 -0.00028 -0.00016 -0.00069 -0.00085 2.02983 R10 2.02778 -0.00009 0.00078 0.00008 0.00088 2.02866 R11 4.20013 -0.00458 0.00000 0.00000 0.00000 4.20013 R12 4.77774 -0.00217 0.00655 -0.02464 -0.01815 4.75959 R13 4.76765 -0.00202 0.01102 -0.01285 -0.00188 4.76576 R14 2.03038 -0.00028 -0.00007 -0.00034 -0.00041 2.02997 R15 2.02849 -0.00031 0.00000 -0.00202 -0.00201 2.02647 R16 2.60239 -0.00054 -0.00041 0.00123 0.00078 2.60318 R17 2.03341 -0.00005 -0.00006 0.00005 -0.00001 2.03340 R18 2.61714 -0.00040 -0.00139 0.00213 0.00070 2.61785 R19 2.03030 0.00008 -0.00040 0.00021 -0.00019 2.03011 R20 2.02675 0.00087 0.00079 0.00284 0.00362 2.03037 A1 2.00115 0.00030 -0.00054 0.00509 0.00463 2.00577 A2 2.08940 -0.00006 -0.00016 0.00498 0.00486 2.09426 A3 1.48846 -0.00065 -0.00372 0.00748 0.00378 1.49224 A4 2.09662 -0.00077 0.00381 -0.01394 -0.01010 2.08652 A5 2.08245 0.00195 -0.00363 0.00100 -0.00268 2.07976 A6 1.55030 -0.00015 -0.00018 0.00262 0.00243 1.55273 A7 1.05512 -0.00196 0.00314 0.00020 0.00334 1.05846 A8 2.05626 0.00018 0.00126 0.00084 0.00208 2.05834 A9 2.13803 -0.00030 -0.00175 -0.00530 -0.00700 2.13103 A10 2.05878 0.00011 0.00011 0.00361 0.00369 2.06248 A11 2.09601 -0.00011 0.00096 0.00049 0.00147 2.09748 A12 2.10285 -0.00040 -0.00590 -0.00097 -0.00688 2.09597 A13 1.54579 -0.00012 -0.00103 0.00545 0.00435 1.55014 A14 2.00477 0.00024 0.00229 0.00101 0.00337 2.00814 A15 1.47861 -0.00060 0.00198 -0.00189 0.00012 1.47874 A16 2.06077 0.00133 0.00592 -0.00492 0.00109 2.06186 A17 1.07484 -0.00136 -0.00491 0.00575 0.00087 1.07570 A18 1.47116 0.00004 0.00516 0.00211 0.00727 1.47843 A19 2.06720 0.00135 0.00329 -0.01183 -0.00839 2.05881 A20 1.55830 -0.00135 -0.00506 -0.00425 -0.00933 1.54897 A21 2.01173 -0.00042 -0.00003 -0.00399 -0.00398 2.00775 A22 2.09679 -0.00010 0.00121 -0.00119 0.00002 2.09681 A23 2.09035 0.00050 -0.00229 0.01083 0.00845 2.09880 A24 1.07034 -0.00130 -0.00293 0.01096 0.00806 1.07841 A25 2.06054 0.00025 0.00074 0.00084 0.00161 2.06214 A26 2.13232 0.00018 -0.00233 0.00046 -0.00194 2.13038 A27 2.06003 -0.00047 0.00111 -0.00193 -0.00079 2.05924 A28 1.54593 -0.00013 0.00716 0.00201 0.00917 1.55510 A29 1.48978 -0.00075 -0.00716 0.00884 0.00168 1.49146 A30 2.08033 0.00209 -0.00118 0.00461 0.00342 2.08375 A31 2.08919 0.00015 0.00136 0.00339 0.00470 2.09388 A32 2.09899 -0.00094 -0.00326 -0.01354 -0.01683 2.08216 A33 2.00137 0.00027 0.00245 0.00412 0.00658 2.00796 A34 1.05643 -0.00202 0.00113 -0.00327 -0.00215 1.05428 D1 -1.79103 -0.00026 0.00517 -0.00389 0.00133 -1.78969 D2 1.80848 0.00092 -0.00203 0.00313 0.00119 1.80967 D3 -0.06564 0.00019 -0.00181 0.00944 0.00762 -0.05801 D4 0.26646 -0.00014 -0.00698 0.00170 -0.00526 0.26120 D5 3.14133 -0.00018 -0.00856 -0.00137 -0.00990 3.13144 D6 2.92713 -0.00129 0.00056 -0.00599 -0.00545 2.92168 D7 -0.48118 -0.00133 -0.00102 -0.00907 -0.01008 -0.49126 D8 -1.19772 0.00069 -0.00260 -0.00803 -0.01066 -1.20838 D9 1.67715 0.00065 -0.00418 -0.01111 -0.01529 1.66186 D10 2.17413 -0.00029 0.00086 -0.01188 -0.01101 2.16312 D11 0.15469 -0.00061 0.00416 -0.02233 -0.01810 0.13659 D12 -2.01564 -0.00029 0.00101 -0.00768 -0.00664 -2.02228 D13 -2.01499 -0.00013 0.00394 -0.00876 -0.00477 -2.01976 D14 2.17462 -0.00035 0.00294 -0.01128 -0.00842 2.16621 D15 0.15452 -0.00060 0.00436 -0.02203 -0.01767 0.13685 D16 -3.10959 -0.00004 -0.00139 -0.00040 -0.00183 -3.11142 D17 0.47121 0.00060 0.00466 -0.00202 0.00264 0.47385 D18 -1.66001 -0.00080 0.00021 0.00056 0.00073 -1.65928 D19 -0.23508 -0.00007 -0.00280 -0.00388 -0.00672 -0.24180 D20 -2.93747 0.00057 0.00325 -0.00551 -0.00224 -2.93971 D21 1.21450 -0.00083 -0.00120 -0.00293 -0.00415 1.21035 D22 -1.78655 -0.00062 -0.00458 -0.00268 -0.00739 -1.79393 D23 1.77257 0.00006 0.00138 -0.00413 -0.00284 1.76973 D24 0.06919 -0.00005 -0.00589 0.00029 -0.00561 0.06358 D25 2.00374 0.00006 0.00814 0.00071 0.00882 2.01256 D26 -2.17810 0.00001 0.00907 0.00069 0.00977 -2.16834 D27 -0.16361 0.00016 0.01386 0.00007 0.01386 -0.14976 D28 -2.18345 0.00042 0.01054 0.00581 0.01642 -2.16704 D29 -0.16413 0.00016 0.01403 0.00063 0.01459 -0.14954 D30 1.99855 0.00035 0.00914 0.00664 0.01582 2.01437 D31 0.06957 -0.00004 -0.00601 -0.00010 -0.00612 0.06345 D32 1.77127 0.00049 0.00238 -0.00634 -0.00394 1.76733 D33 -1.79904 0.00041 0.00013 0.00673 0.00685 -1.79219 D34 1.20617 -0.00051 0.00226 0.00270 0.00497 1.21114 D35 -1.66812 -0.00027 0.00412 0.00571 0.00986 -1.65826 D36 -0.24204 0.00024 -0.00063 0.00264 0.00201 -0.24003 D37 -3.11633 0.00047 0.00123 0.00566 0.00690 -3.10943 D38 -2.93392 0.00039 0.00211 -0.01059 -0.00850 -2.94242 D39 0.47498 0.00062 0.00397 -0.00757 -0.00361 0.47136 D40 1.67467 0.00080 -0.00134 -0.01052 -0.01190 1.66277 D41 3.13787 -0.00016 -0.00558 0.00056 -0.00502 3.13285 D42 -0.47896 -0.00132 -0.00359 -0.01267 -0.01622 -0.49518 D43 -1.19969 0.00093 0.00057 -0.00791 -0.00737 -1.20706 D44 0.26351 -0.00003 -0.00366 0.00317 -0.00050 0.26301 D45 2.92986 -0.00119 -0.00168 -0.01006 -0.01170 2.91817 D46 -0.06550 0.00017 -0.00194 0.00928 0.00737 -0.05813 D47 1.80270 0.00092 0.00455 0.00534 0.00985 1.81255 D48 -1.79155 -0.00020 0.00626 -0.00714 -0.00091 -1.79246 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.039007 0.001800 NO RMS Displacement 0.008441 0.001200 NO Predicted change in Energy=-8.479492D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232728 -1.931371 0.469232 2 1 0 1.141627 -1.404842 0.695003 3 1 0 0.202435 -2.946841 0.810393 4 6 0 -0.950818 -1.230560 0.303970 5 1 0 -0.890543 -0.165401 0.163451 6 6 0 -2.138279 -1.860148 0.002294 7 1 0 -3.032400 -1.283792 -0.146481 8 1 0 -2.298376 -2.878819 0.300823 9 6 0 -1.728828 -2.412504 -2.111296 10 1 0 -2.640939 -2.938279 -2.324721 11 1 0 -1.708048 -1.390203 -2.434452 12 6 0 -0.553369 -3.109316 -1.937026 13 1 0 -0.610772 -4.174504 -1.795894 14 6 0 0.637798 -2.475305 -1.623623 15 1 0 1.533384 -3.052726 -1.487241 16 1 0 0.794375 -1.461971 -1.944603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074385 0.000000 3 H 1.071675 1.809187 0.000000 4 C 1.385363 2.135792 2.128868 0.000000 5 H 2.115157 2.438949 3.057702 1.076077 0.000000 6 C 2.417597 3.383035 2.704231 1.377480 2.110683 7 H 3.385192 4.259724 3.761050 2.130428 2.436065 8 H 2.707860 3.763191 2.553104 2.129009 3.059984 9 C 3.276937 4.138865 3.542817 2.799249 3.305551 10 H 4.132553 5.077200 4.232468 3.561295 4.116277 11 H 3.534240 4.232535 4.074565 2.845670 2.986228 12 C 2.792057 3.564522 2.854111 2.951229 3.632124 13 H 3.297564 4.116612 2.993525 3.632060 4.471041 14 C 2.199997 2.603030 2.517205 2.790825 3.296228 15 H 2.603253 2.762460 2.657397 3.563703 4.115441 16 H 2.522376 2.662962 3.185159 2.855753 2.993983 6 7 8 9 10 6 C 0.000000 7 H 1.074138 0.000000 8 H 1.073518 1.811900 0.000000 9 C 2.222613 2.614151 2.521934 0.000000 10 H 2.613433 2.763204 2.648465 1.074214 0.000000 11 H 2.518666 2.645760 3.169573 1.072362 1.810764 12 C 2.798808 3.561486 2.847130 1.377542 2.130143 13 H 3.304996 4.115951 2.987143 2.110490 2.435053 14 C 3.275458 4.131828 3.533756 2.417165 3.384671 15 H 4.137881 5.076726 4.231997 3.382507 4.259042 16 H 3.542514 4.231926 4.076089 2.701454 3.758371 11 12 13 14 15 11 H 0.000000 12 C 2.129804 0.000000 13 H 3.060081 1.076029 0.000000 14 C 2.708852 1.385305 2.115628 0.000000 15 H 3.764049 2.135426 2.439479 1.074285 0.000000 16 H 2.550925 2.128430 3.058494 1.074426 1.812683 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 1.072986 1.208406 -0.252689 2 1 0 1.367644 2.128493 0.217330 3 1 0 0.905016 1.274509 -1.309053 4 6 0 1.443491 -0.004124 0.305636 5 1 0 1.804548 -0.002981 1.319331 6 6 0 1.079679 -1.209182 -0.253763 7 1 0 1.360451 -2.131224 0.220345 8 1 0 0.893909 -1.278571 -1.308806 9 6 0 -1.084181 -1.205787 0.253888 10 1 0 -1.367213 -2.126628 -0.221382 11 1 0 -0.895827 -1.277886 1.307114 12 6 0 -1.443685 0.000465 -0.305876 13 1 0 -1.804681 0.002258 -1.319541 14 6 0 -1.068197 1.211325 0.252601 15 1 0 -1.360501 2.132406 -0.216714 16 1 0 -0.903903 1.273020 1.312597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5573604 3.6389736 2.3190055 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 227.3993000879 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) = -231.614745641 A.U. after 12 cycles Convg = 0.5068D-08 -V/T = 2.0022 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 0.002584549 -0.003217668 -0.014444415 2 1 -0.000145287 0.000083554 -0.000189594 3 1 0.000016581 -0.001005001 0.000425560 4 6 -0.000189209 -0.000178550 -0.000520807 5 1 -0.000180287 -0.000014247 0.000114799 6 6 0.001891255 -0.002441947 -0.007848723 7 1 0.000031350 0.000021361 -0.000148555 8 1 0.000351788 0.000596532 -0.000171915 9 6 -0.001521104 0.001413957 0.008606467 10 1 0.000008104 -0.000000825 0.000078933 11 1 0.000512541 0.000106432 -0.000145678 12 6 -0.000582221 0.000325305 0.000473517 13 1 -0.000106481 -0.000005813 -0.000156245 14 6 -0.002922826 0.005084282 0.013166332 15 1 -0.000064633 0.000094462 0.000148372 16 1 0.000315881 -0.000861833 0.000611951 ------------------------------------------------------------------- Cartesian Forces: Max 0.014444415 RMS 0.003498147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007494069 RMS 0.001259259 Search for a local minimum. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 DE= -6.49D-05 DEPred=-8.48D-05 R= 7.65D-01 SS= 1.41D+00 RLast= 7.46D-02 DXNew= 1.2246D+00 2.2373D-01 Trust test= 7.65D-01 RLast= 7.46D-02 DXMaxT set to 7.28D-01 ITU= 1 1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00462 0.01033 0.01058 0.01281 0.01575 Eigenvalues --- 0.01706 0.01763 0.02169 0.02273 0.02385 Eigenvalues --- 0.02461 0.02665 0.02721 0.02902 0.03947 Eigenvalues --- 0.05404 0.06109 0.06697 0.06969 0.07597 Eigenvalues --- 0.08774 0.08957 0.13782 0.14235 0.14669 Eigenvalues --- 0.16276 0.22939 0.25693 0.26524 0.32047 Eigenvalues --- 0.38829 0.39053 0.40133 0.40269 0.40357 Eigenvalues --- 0.40401 0.45921 0.47041 0.47532 0.56028 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-1.69727461D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.80391 0.19609 Iteration 1 RMS(Cart)= 0.00560753 RMS(Int)= 0.00002560 Iteration 2 RMS(Cart)= 0.00002478 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03029 -0.00012 -0.00001 -0.00012 -0.00013 2.03016 R2 2.02517 0.00095 0.00026 0.00444 0.00471 2.02988 R3 2.61796 -0.00005 0.00016 0.00037 0.00053 2.61848 R4 4.15739 -0.00749 0.00000 0.00000 0.00000 4.15739 R5 4.76660 -0.00348 -0.00100 -0.00217 -0.00317 4.76343 R6 4.75683 -0.00284 0.00148 0.01278 0.01428 4.77111 R7 2.03349 -0.00004 0.00001 -0.00013 -0.00013 2.03337 R8 2.60306 -0.00084 0.00010 -0.00437 -0.00427 2.59879 R9 2.02983 0.00001 0.00017 -0.00044 -0.00028 2.02955 R10 2.02866 -0.00041 -0.00017 -0.00311 -0.00328 2.02537 R11 4.20013 -0.00487 0.00000 0.00000 0.00000 4.20013 R12 4.75959 -0.00190 0.00356 -0.00574 -0.00218 4.75741 R13 4.76576 -0.00221 0.00037 -0.00630 -0.00593 4.75984 R14 2.02997 -0.00002 0.00008 -0.00045 -0.00037 2.02960 R15 2.02647 0.00019 0.00039 -0.00055 -0.00015 2.02632 R16 2.60318 -0.00097 -0.00015 -0.00251 -0.00266 2.60052 R17 2.03340 -0.00001 0.00000 -0.00003 -0.00003 2.03337 R18 2.61785 0.00018 -0.00014 0.00255 0.00241 2.62026 R19 2.03011 -0.00009 0.00004 0.00017 0.00021 2.03032 R20 2.03037 -0.00056 -0.00071 -0.00331 -0.00403 2.02634 A1 2.00577 0.00003 -0.00091 0.00352 0.00261 2.00838 A2 2.09426 -0.00017 -0.00095 -0.00043 -0.00139 2.09287 A3 1.49224 -0.00081 -0.00074 -0.00322 -0.00396 1.48828 A4 2.08652 -0.00027 0.00198 -0.00377 -0.00178 2.08474 A5 2.07976 0.00211 0.00053 0.00584 0.00637 2.08613 A6 1.55273 -0.00046 -0.00048 -0.00108 -0.00157 1.55115 A7 1.05846 -0.00240 -0.00065 -0.00557 -0.00622 1.05225 A8 2.05834 0.00009 -0.00041 0.00261 0.00221 2.06055 A9 2.13103 0.00005 0.00137 -0.00580 -0.00443 2.12660 A10 2.06248 -0.00009 -0.00072 0.00313 0.00242 2.06489 A11 2.09748 0.00012 -0.00029 0.00345 0.00316 2.10064 A12 2.09597 -0.00035 0.00135 -0.00747 -0.00612 2.08985 A13 1.55014 -0.00071 -0.00085 0.00481 0.00395 1.55409 A14 2.00814 0.00003 -0.00066 0.00454 0.00388 2.01202 A15 1.47874 -0.00031 -0.00002 -0.00300 -0.00303 1.47571 A16 2.06186 0.00155 -0.00021 -0.00179 -0.00200 2.05986 A17 1.07570 -0.00143 -0.00017 0.00273 0.00256 1.07827 A18 1.47843 -0.00028 -0.00143 0.00088 -0.00055 1.47788 A19 2.05881 0.00146 0.00165 -0.00270 -0.00105 2.05776 A20 1.54897 -0.00056 0.00183 -0.00002 0.00179 1.55076 A21 2.00775 0.00009 0.00078 0.00155 0.00234 2.01009 A22 2.09681 0.00023 0.00000 0.00314 0.00314 2.09995 A23 2.09880 -0.00053 -0.00166 -0.00341 -0.00506 2.09374 A24 1.07841 -0.00155 -0.00158 0.00255 0.00097 1.07937 A25 2.06214 -0.00014 -0.00031 0.00124 0.00091 2.06305 A26 2.13038 0.00017 0.00038 0.00042 0.00080 2.13118 A27 2.05924 0.00002 0.00015 -0.00135 -0.00120 2.05805 A28 1.55510 -0.00084 -0.00180 -0.00697 -0.00877 1.54633 A29 1.49146 -0.00080 -0.00033 -0.00036 -0.00068 1.49077 A30 2.08375 0.00246 -0.00067 -0.00036 -0.00103 2.08271 A31 2.09388 -0.00012 -0.00092 -0.00144 -0.00238 2.09150 A32 2.08216 -0.00004 0.00330 0.00635 0.00965 2.09181 A33 2.00796 -0.00024 -0.00129 -0.00160 -0.00290 2.00505 A34 1.05428 -0.00217 0.00042 0.00084 0.00126 1.05555 D1 -1.78969 -0.00019 -0.00026 0.00156 0.00127 -1.78842 D2 1.80967 0.00076 -0.00023 0.00310 0.00283 1.81250 D3 -0.05801 -0.00002 -0.00149 0.00298 0.00148 -0.05653 D4 0.26120 0.00003 0.00103 -0.00231 -0.00129 0.25991 D5 3.13144 0.00024 0.00194 -0.00199 -0.00007 3.13137 D6 2.92168 -0.00092 0.00107 -0.00296 -0.00188 2.91980 D7 -0.49126 -0.00071 0.00198 -0.00264 -0.00066 -0.49193 D8 -1.20838 0.00122 0.00209 0.00201 0.00410 -1.20428 D9 1.66186 0.00144 0.00300 0.00233 0.00532 1.66718 D10 2.16312 -0.00005 0.00216 -0.00366 -0.00152 2.16160 D11 0.13659 0.00000 0.00355 -0.00696 -0.00341 0.13317 D12 -2.02228 -0.00012 0.00130 -0.00378 -0.00248 -2.02475 D13 -2.01976 -0.00025 0.00094 -0.01024 -0.00930 -2.02907 D14 2.16621 -0.00026 0.00165 -0.00952 -0.00787 2.15833 D15 0.13685 0.00002 0.00347 -0.00738 -0.00390 0.13295 D16 -3.11142 0.00005 0.00036 0.00362 0.00399 -3.10744 D17 0.47385 0.00054 -0.00052 0.00118 0.00067 0.47452 D18 -1.65928 -0.00073 -0.00014 0.00265 0.00252 -1.65676 D19 -0.24180 0.00030 0.00132 0.00386 0.00517 -0.23662 D20 -2.93971 0.00078 0.00044 0.00142 0.00186 -2.93785 D21 1.21035 -0.00049 0.00081 0.00289 0.00371 1.21406 D22 -1.79393 -0.00001 0.00145 -0.00272 -0.00128 -1.79521 D23 1.76973 0.00042 0.00056 -0.00497 -0.00442 1.76531 D24 0.06358 -0.00006 0.00110 -0.00296 -0.00185 0.06173 D25 2.01256 -0.00013 -0.00173 0.00075 -0.00099 2.01157 D26 -2.16834 0.00010 -0.00192 0.00388 0.00196 -2.16638 D27 -0.14976 0.00021 -0.00272 0.00715 0.00443 -0.14533 D28 -2.16704 0.00004 -0.00322 0.00537 0.00215 -2.16488 D29 -0.14954 0.00021 -0.00286 0.00721 0.00436 -0.14518 D30 2.01437 -0.00028 -0.00310 0.00227 -0.00084 2.01353 D31 0.06345 -0.00007 0.00120 -0.00305 -0.00186 0.06159 D32 1.76733 0.00041 0.00077 -0.00249 -0.00173 1.76560 D33 -1.79219 -0.00004 -0.00134 0.00151 0.00016 -1.79203 D34 1.21114 -0.00045 -0.00097 0.00663 0.00564 1.21678 D35 -1.65826 -0.00069 -0.00193 0.00557 0.00363 -1.65464 D36 -0.24003 0.00023 -0.00039 0.00592 0.00551 -0.23451 D37 -3.10943 -0.00001 -0.00135 0.00486 0.00350 -3.10593 D38 -2.94242 0.00075 0.00167 0.00220 0.00386 -2.93855 D39 0.47136 0.00051 0.00071 0.00115 0.00185 0.47322 D40 1.66277 0.00157 0.00233 -0.00033 0.00196 1.66474 D41 3.13285 0.00016 0.00099 -0.00470 -0.00373 3.12912 D42 -0.49518 -0.00081 0.00318 0.00248 0.00566 -0.48952 D43 -1.20706 0.00136 0.00144 -0.00177 -0.00036 -1.20742 D44 0.26301 -0.00005 0.00010 -0.00614 -0.00605 0.25697 D45 2.91817 -0.00103 0.00229 0.00104 0.00334 2.92151 D46 -0.05813 -0.00007 -0.00145 0.00318 0.00172 -0.05641 D47 1.81255 0.00062 -0.00193 -0.00186 -0.00382 1.80873 D48 -1.79246 -0.00028 0.00018 0.00488 0.00505 -1.78741 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.021271 0.001800 NO RMS Displacement 0.005610 0.001200 NO Predicted change in Energy=-2.181887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.229402 -1.936618 0.468211 2 1 0 1.140581 -1.414328 0.694310 3 1 0 0.191179 -2.954213 0.810080 4 6 0 -0.950239 -1.228607 0.303380 5 1 0 -0.886144 -0.163504 0.164650 6 6 0 -2.136576 -1.855370 0.001700 7 1 0 -3.030578 -1.280328 -0.151752 8 1 0 -2.292397 -2.872040 0.303053 9 6 0 -1.731018 -2.417746 -2.109996 10 1 0 -2.643329 -2.945138 -2.317513 11 1 0 -1.710121 -1.396646 -2.436658 12 6 0 -0.553302 -3.108315 -1.937237 13 1 0 -0.604550 -4.173794 -1.796049 14 6 0 0.637298 -2.468869 -1.627097 15 1 0 1.533376 -3.045299 -1.488891 16 1 0 0.796392 -1.455769 -1.940364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074316 0.000000 3 H 1.074168 1.812737 0.000000 4 C 1.385641 2.135146 2.130093 0.000000 5 H 2.116726 2.439820 3.060272 1.076011 0.000000 6 C 2.412900 3.378459 2.698032 1.375223 2.110105 7 H 3.382682 4.258209 3.755892 2.130171 2.438442 8 H 2.694766 3.750113 2.536134 2.121853 3.054975 9 C 3.274428 4.137277 3.536875 2.801437 3.312013 10 H 4.126737 5.072715 4.220943 3.561195 4.121447 11 H 3.534343 4.234357 4.072133 2.848415 2.994392 12 C 2.787773 3.558634 2.850571 2.951479 3.633267 13 H 3.290487 4.106340 2.985376 3.633350 4.472814 14 C 2.199996 2.598900 2.524760 2.790209 3.293318 15 H 2.599955 2.753311 2.663655 3.561032 4.110112 16 H 2.520699 2.657384 3.190072 2.852492 2.988639 6 7 8 9 10 6 C 0.000000 7 H 1.073992 0.000000 8 H 1.071780 1.812541 0.000000 9 C 2.222612 2.610994 2.518796 0.000000 10 H 2.612115 2.758999 2.644970 1.074019 0.000000 11 H 2.517515 2.641578 3.165731 1.072282 1.811877 12 C 2.799304 3.558987 2.845906 1.376134 2.130598 13 H 3.309697 4.118430 2.991592 2.109786 2.436830 14 C 3.274712 4.128267 3.531451 2.417587 3.386152 15 H 4.135981 5.072744 4.228193 3.381695 4.259285 16 H 3.540282 4.227956 4.071777 2.709608 3.767246 11 12 13 14 15 11 H 0.000000 12 C 2.125431 0.000000 13 H 3.056995 1.076014 0.000000 14 C 2.704705 1.386582 2.116011 0.000000 15 H 3.759866 2.135231 2.436919 1.074396 0.000000 16 H 2.555859 2.133680 3.061229 1.072296 1.809303 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 1.068246 1.207332 -0.258538 2 1 0 1.359212 2.130655 0.207262 3 1 0 0.901103 1.264892 -1.318060 4 6 0 1.443971 -0.000466 0.307197 5 1 0 1.805916 0.006059 1.320485 6 6 0 1.083435 -1.205500 -0.248811 7 1 0 1.361134 -2.127509 0.226840 8 1 0 0.900505 -1.271196 -1.302819 9 6 0 -1.082796 -1.208799 0.248618 10 1 0 -1.359749 -2.129431 -0.230183 11 1 0 -0.897967 -1.280438 1.302419 12 6 0 -1.443223 -0.001800 -0.305449 13 1 0 -1.805286 0.004760 -1.318698 14 6 0 -1.070134 1.208735 0.258483 15 1 0 -1.362097 2.129812 -0.211308 16 1 0 -0.899770 1.275388 1.315058 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631409 3.6394194 2.3211530 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 227.4799061930 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) = -231.614741143 A.U. after 11 cycles Convg = 0.5741D-08 -V/T = 2.0022 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 0.003091035 -0.003969004 -0.014172274 2 1 -0.000017253 -0.000182030 0.000168856 3 1 0.000378501 0.000734053 -0.000352414 4 6 0.000855620 0.000466317 -0.000445031 5 1 0.000011602 -0.000034666 -0.000030733 6 6 0.000705342 -0.002208976 -0.007924906 7 1 -0.000059423 -0.000032711 0.000097890 8 1 -0.000542854 -0.000660163 -0.000064239 9 6 -0.001398042 0.002435081 0.008058002 10 1 0.000047088 -0.000092660 -0.000069487 11 1 -0.000062034 0.000259473 -0.000103685 12 6 0.000720133 0.000349366 0.000186530 13 1 -0.000013882 0.000013605 -0.000008164 14 6 -0.003364084 0.002442975 0.015151372 15 1 -0.000060974 -0.000012974 -0.000116636 16 1 -0.000290774 0.000492315 -0.000375081 ------------------------------------------------------------------- Cartesian Forces: Max 0.015151372 RMS 0.003588269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007496894 RMS 0.001255060 Search for a local minimum. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 DE= 4.50D-06 DEPred=-2.18D-05 R=-2.06D-01 Trust test=-2.06D-01 RLast= 3.81D-02 DXMaxT set to 3.64D-01 ITU= -1 1 1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00541 0.00926 0.01086 0.01313 0.01576 Eigenvalues --- 0.01606 0.01690 0.02154 0.02244 0.02433 Eigenvalues --- 0.02473 0.02721 0.02763 0.03233 0.05253 Eigenvalues --- 0.05883 0.06388 0.06631 0.07237 0.07798 Eigenvalues --- 0.08644 0.09199 0.13886 0.14330 0.14660 Eigenvalues --- 0.16311 0.24733 0.25960 0.26561 0.33207 Eigenvalues --- 0.38879 0.39071 0.40113 0.40269 0.40358 Eigenvalues --- 0.40390 0.46186 0.47180 0.48482 0.56148 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.74125474D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40434 0.49113 0.10453 Iteration 1 RMS(Cart)= 0.00554006 RMS(Int)= 0.00002106 Iteration 2 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000511 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03016 -0.00007 0.00007 -0.00016 -0.00009 2.03008 R2 2.02988 -0.00015 -0.00267 0.00155 -0.00112 2.02876 R3 2.61848 0.00038 -0.00023 -0.00010 -0.00033 2.61815 R4 4.15739 -0.00750 0.00000 0.00000 0.00001 4.15740 R5 4.76343 -0.00329 0.00135 -0.00299 -0.00164 4.76179 R6 4.77111 -0.00367 -0.00771 -0.00026 -0.00797 4.76313 R7 2.03337 -0.00003 0.00008 -0.00009 -0.00001 2.03336 R8 2.59879 0.00102 0.00260 0.00029 0.00288 2.60168 R9 2.02955 0.00002 0.00025 -0.00009 0.00017 2.02972 R10 2.02537 0.00051 0.00186 -0.00081 0.00105 2.02642 R11 4.20013 -0.00476 0.00000 0.00000 0.00000 4.20012 R12 4.75741 -0.00185 0.00319 0.00333 0.00653 4.76394 R13 4.75984 -0.00171 0.00373 -0.00297 0.00076 4.76060 R14 2.02960 0.00002 0.00026 -0.00023 0.00003 2.02963 R15 2.02632 0.00021 0.00030 0.00051 0.00081 2.02713 R16 2.60052 0.00012 0.00150 -0.00078 0.00072 2.60124 R17 2.03337 -0.00001 0.00002 -0.00003 -0.00002 2.03336 R18 2.62026 -0.00056 -0.00151 -0.00099 -0.00250 2.61776 R19 2.03032 -0.00006 -0.00011 -0.00012 -0.00022 2.03009 R20 2.02634 0.00088 0.00202 -0.00123 0.00079 2.02713 A1 2.00838 -0.00026 -0.00204 0.00057 -0.00148 2.00691 A2 2.09287 0.00007 0.00032 -0.00017 0.00014 2.09302 A3 1.48828 -0.00048 0.00196 -0.00170 0.00026 1.48855 A4 2.08474 -0.00031 0.00211 0.00010 0.00222 2.08697 A5 2.08613 0.00229 -0.00351 -0.00067 -0.00419 2.08194 A6 1.55115 -0.00070 0.00068 0.00115 0.00182 1.55297 A7 1.05225 -0.00207 0.00335 0.00017 0.00353 1.05577 A8 2.06055 -0.00017 -0.00153 0.00024 -0.00129 2.05926 A9 2.12660 0.00043 0.00337 0.00071 0.00407 2.13067 A10 2.06489 -0.00021 -0.00182 -0.00050 -0.00232 2.06257 A11 2.10064 0.00012 -0.00204 -0.00032 -0.00235 2.09829 A12 2.08985 0.00005 0.00437 0.00163 0.00599 2.09584 A13 1.55409 -0.00112 -0.00281 -0.00405 -0.00685 1.54724 A14 2.01202 -0.00022 -0.00266 0.00030 -0.00237 2.00965 A15 1.47571 -0.00019 0.00179 0.00161 0.00340 1.47911 A16 2.05986 0.00152 0.00108 -0.00133 -0.00025 2.05962 A17 1.07827 -0.00157 -0.00162 0.00130 -0.00032 1.07795 A18 1.47788 -0.00042 -0.00043 0.00158 0.00115 1.47903 A19 2.05776 0.00157 0.00150 0.00223 0.00374 2.06150 A20 1.55076 -0.00062 -0.00009 -0.00196 -0.00206 1.54870 A21 2.01009 -0.00001 -0.00098 0.00094 -0.00004 2.01005 A22 2.09995 0.00009 -0.00187 0.00074 -0.00113 2.09882 A23 2.09374 -0.00028 0.00213 -0.00224 -0.00010 2.09364 A24 1.07937 -0.00152 -0.00142 -0.00148 -0.00290 1.07648 A25 2.06305 -0.00007 -0.00071 0.00099 0.00028 2.06333 A26 2.13118 0.00014 -0.00027 -0.00148 -0.00175 2.12943 A27 2.05805 0.00000 0.00080 0.00085 0.00165 2.05969 A28 1.54633 0.00008 0.00427 0.00303 0.00729 1.55362 A29 1.49077 -0.00070 0.00023 -0.00282 -0.00258 1.48819 A30 2.08271 0.00200 0.00026 -0.00110 -0.00084 2.08187 A31 2.09150 0.00009 0.00092 0.00094 0.00187 2.09338 A32 2.09181 -0.00082 -0.00399 -0.00133 -0.00532 2.08650 A33 2.00505 0.00012 0.00104 0.00086 0.00191 2.00696 A34 1.05555 -0.00220 -0.00053 0.00129 0.00077 1.05631 D1 -1.78842 -0.00052 -0.00090 0.00090 0.00000 -1.78842 D2 1.81250 0.00054 -0.00181 -0.00015 -0.00197 1.81052 D3 -0.05653 0.00000 -0.00168 -0.00130 -0.00298 -0.05951 D4 0.25991 0.00003 0.00132 -0.00451 -0.00320 0.25671 D5 3.13137 0.00018 0.00108 -0.00270 -0.00163 3.12974 D6 2.91980 -0.00118 0.00169 -0.00321 -0.00152 2.91828 D7 -0.49193 -0.00103 0.00145 -0.00140 0.00005 -0.49188 D8 -1.20428 0.00099 -0.00133 -0.00322 -0.00455 -1.20883 D9 1.66718 0.00114 -0.00157 -0.00141 -0.00298 1.66420 D10 2.16160 -0.00030 0.00205 0.00259 0.00465 2.16625 D11 0.13317 -0.00014 0.00393 0.00307 0.00699 0.14016 D12 -2.02475 -0.00011 0.00217 0.00242 0.00458 -2.02017 D13 -2.02907 0.00007 0.00604 0.00302 0.00905 -2.02001 D14 2.15833 -0.00007 0.00557 0.00218 0.00776 2.16609 D15 0.13295 -0.00016 0.00417 0.00304 0.00721 0.14016 D16 -3.10744 0.00002 -0.00218 -0.00006 -0.00223 -3.10967 D17 0.47452 0.00022 -0.00068 -0.00429 -0.00496 0.46956 D18 -1.65676 -0.00087 -0.00158 -0.00055 -0.00212 -1.65888 D19 -0.23662 0.00017 -0.00238 0.00187 -0.00051 -0.23713 D20 -2.93785 0.00037 -0.00087 -0.00236 -0.00324 -2.94109 D21 1.21406 -0.00072 -0.00177 0.00137 -0.00039 1.21366 D22 -1.79521 0.00043 0.00153 0.00245 0.00400 -1.79121 D23 1.76531 0.00054 0.00293 -0.00140 0.00154 1.76685 D24 0.06173 0.00007 0.00169 -0.00288 -0.00119 0.06054 D25 2.01157 -0.00024 -0.00033 0.00567 0.00534 2.01691 D26 -2.16638 0.00002 -0.00219 0.00572 0.00353 -2.16285 D27 -0.14533 -0.00010 -0.00409 0.00673 0.00264 -0.14269 D28 -2.16488 -0.00010 -0.00300 0.00421 0.00121 -2.16368 D29 -0.14518 -0.00010 -0.00412 0.00648 0.00236 -0.14282 D30 2.01353 -0.00030 -0.00115 0.00335 0.00219 2.01572 D31 0.06159 0.00008 0.00175 -0.00271 -0.00096 0.06063 D32 1.76560 0.00039 0.00144 0.00105 0.00250 1.76810 D33 -1.79203 -0.00005 -0.00081 -0.00012 -0.00091 -1.79295 D34 1.21678 -0.00079 -0.00388 -0.00004 -0.00392 1.21285 D35 -1.65464 -0.00108 -0.00319 -0.00174 -0.00493 -1.65957 D36 -0.23451 0.00008 -0.00350 -0.00065 -0.00415 -0.23866 D37 -3.10593 -0.00021 -0.00281 -0.00235 -0.00516 -3.11108 D38 -2.93855 0.00058 -0.00141 0.00058 -0.00083 -2.93939 D39 0.47322 0.00029 -0.00073 -0.00112 -0.00184 0.47138 D40 1.66474 0.00121 0.00007 -0.00029 -0.00022 1.66451 D41 3.12912 0.00044 0.00275 -0.00187 0.00087 3.12999 D42 -0.48952 -0.00097 -0.00168 -0.00054 -0.00222 -0.49174 D43 -1.20742 0.00093 0.00098 -0.00201 -0.00103 -1.20845 D44 0.25697 0.00016 0.00365 -0.00359 0.00006 0.25703 D45 2.92151 -0.00125 -0.00077 -0.00225 -0.00303 2.91848 D46 -0.05641 0.00003 -0.00179 -0.00133 -0.00312 -0.05954 D47 1.80873 0.00105 0.00124 0.00100 0.00225 1.81098 D48 -1.78741 -0.00027 -0.00291 0.00233 -0.00058 -1.78799 Item Value Threshold Converged? Maximum Force 0.001144 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.020985 0.001800 NO RMS Displacement 0.005539 0.001200 NO Predicted change in Energy=-1.880349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.232304 -1.931855 0.468383 2 1 0 1.141166 -1.404191 0.691086 3 1 0 0.202284 -2.948481 0.812089 4 6 0 -0.951146 -1.230673 0.303127 5 1 0 -0.891638 -0.165404 0.163663 6 6 0 -2.138281 -1.860232 0.003460 7 1 0 -3.032518 -1.284643 -0.147165 8 1 0 -2.296411 -2.878588 0.299853 9 6 0 -1.729039 -2.412998 -2.110060 10 1 0 -2.642168 -2.936699 -2.323334 11 1 0 -1.702762 -1.390980 -2.434861 12 6 0 -0.554477 -3.109418 -1.936288 13 1 0 -0.610579 -4.174820 -1.796434 14 6 0 0.636565 -2.474212 -1.625040 15 1 0 1.531816 -3.051552 -1.486190 16 1 0 0.794859 -1.461838 -1.942461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074271 0.000000 3 H 1.073575 1.811346 0.000000 4 C 1.385467 2.135039 2.130799 0.000000 5 H 2.115762 2.438249 3.059843 1.076007 0.000000 6 C 2.416807 3.381654 2.704887 1.376748 2.110030 7 H 3.384796 4.258708 3.761976 2.130208 2.435709 8 H 2.705384 3.760831 2.551616 2.127292 3.058317 9 C 3.275169 4.135479 3.543403 2.797585 3.304956 10 H 4.131099 5.074340 4.233429 3.559266 4.114558 11 H 3.530701 4.226068 4.074027 2.843801 2.985345 12 C 2.790720 3.561754 2.855199 2.949916 3.631898 13 H 3.297080 4.114942 2.994836 3.632099 4.471732 14 C 2.199999 2.600770 2.520541 2.790169 3.296279 15 H 2.600540 2.758067 2.657135 3.561229 4.113999 16 H 2.519832 2.656844 3.185718 2.853881 2.993454 6 7 8 9 10 6 C 0.000000 7 H 1.074080 0.000000 8 H 1.072336 1.811723 0.000000 9 C 2.222610 2.612508 2.519200 0.000000 10 H 2.612786 2.759959 2.646514 1.074036 0.000000 11 H 2.520968 2.648228 3.169237 1.072710 1.812228 12 C 2.798486 3.559698 2.843931 1.376515 2.130280 13 H 3.306177 4.115701 2.986079 2.110292 2.436786 14 C 3.275478 4.130540 3.531442 2.415590 3.384022 15 H 4.136171 5.074258 4.227906 3.380849 4.258655 16 H 3.542406 4.231229 4.073218 2.702380 3.759446 11 12 13 14 15 11 H 0.000000 12 C 2.126068 0.000000 13 H 3.057813 1.076006 0.000000 14 C 2.702157 1.385259 2.115848 0.000000 15 H 3.757655 2.135077 2.438818 1.074279 0.000000 16 H 2.546683 2.129616 3.058897 1.072713 1.810657 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 1.070197 1.209693 -0.253330 2 1 0 1.361284 2.129813 0.218586 3 1 0 0.903808 1.275772 -1.311873 4 6 0 1.442698 -0.001882 0.305997 5 1 0 1.804805 -0.000189 1.319242 6 6 0 1.082465 -1.207083 -0.253608 7 1 0 1.362682 -2.128895 0.221145 8 1 0 0.894812 -1.275824 -1.307157 9 6 0 -1.081513 -1.206909 0.253536 10 1 0 -1.361857 -2.129462 -0.219598 11 1 0 -0.895547 -1.273083 1.307928 12 6 0 -1.442947 -0.002498 -0.306423 13 1 0 -1.805329 -0.000772 -1.319569 14 6 0 -1.070641 1.208657 0.253431 15 1 0 -1.362095 2.129192 -0.217467 16 1 0 -0.904108 1.273584 1.311147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5604506 3.6406510 2.3207892 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 227.4626152783 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) = -231.614758188 A.U. after 10 cycles Convg = 0.8495D-08 -V/T = 2.0022 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 0.002568184 -0.004109622 -0.014231907 2 1 -0.000030617 -0.000033135 0.000043678 3 1 0.000097328 0.000360584 -0.000117919 4 6 0.000003619 -0.000101105 -0.000014869 5 1 -0.000048441 -0.000002520 -0.000008929 6 6 0.001717685 -0.001884369 -0.008454349 7 1 -0.000015188 0.000008323 0.000016517 8 1 0.000071163 -0.000167945 0.000180312 9 6 -0.001654836 0.002242175 0.008049471 10 1 -0.000047294 -0.000001439 0.000018126 11 1 -0.000073624 -0.000032433 0.000058501 12 6 0.000023984 -0.000127104 0.000179493 13 1 -0.000058403 0.000014322 0.000005709 14 6 -0.002693176 0.003559925 0.014369178 15 1 -0.000020402 0.000022166 -0.000056037 16 1 0.000160018 0.000252175 -0.000036976 ------------------------------------------------------------------- Cartesian Forces: Max 0.014369178 RMS 0.003545433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007407021 RMS 0.001228089 Search for a local minimum. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 DE= -1.70D-05 DEPred=-1.88D-05 R= 9.06D-01 SS= 1.41D+00 RLast= 3.20D-02 DXNew= 6.1229D-01 9.6010D-02 Trust test= 9.06D-01 RLast= 3.20D-02 DXMaxT set to 3.64D-01 ITU= 1 -1 1 1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00505 0.01085 0.01116 0.01415 0.01606 Eigenvalues --- 0.01670 0.01783 0.02145 0.02329 0.02434 Eigenvalues --- 0.02527 0.02683 0.02761 0.03162 0.05316 Eigenvalues --- 0.06225 0.06668 0.06730 0.07396 0.08350 Eigenvalues --- 0.09171 0.09402 0.13813 0.14613 0.14778 Eigenvalues --- 0.16295 0.25711 0.26384 0.27127 0.33508 Eigenvalues --- 0.38907 0.39067 0.40129 0.40271 0.40350 Eigenvalues --- 0.40379 0.46203 0.47196 0.49439 0.56170 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-5.87561267D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.56423 0.16759 0.20918 0.05900 Iteration 1 RMS(Cart)= 0.00083789 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000207 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03008 -0.00003 0.00007 -0.00011 -0.00005 2.03003 R2 2.02876 -0.00001 -0.00070 -0.00033 -0.00103 2.02774 R3 2.61815 0.00010 0.00005 -0.00037 -0.00032 2.61784 R4 4.15740 -0.00741 0.00000 0.00000 0.00000 4.15740 R5 4.76179 -0.00316 0.00126 -0.00073 0.00053 4.76232 R6 4.76313 -0.00336 0.00009 -0.00089 -0.00080 4.76234 R7 2.03336 0.00000 0.00004 -0.00006 -0.00002 2.03333 R8 2.60168 -0.00026 -0.00008 -0.00009 -0.00017 2.60150 R9 2.02972 0.00001 0.00005 -0.00006 0.00000 2.02971 R10 2.02642 0.00023 0.00037 0.00023 0.00060 2.02702 R11 4.20012 -0.00480 0.00000 0.00000 0.00000 4.20013 R12 4.76394 -0.00200 -0.00119 0.00018 -0.00101 4.76293 R13 4.76060 -0.00191 0.00137 0.00173 0.00310 4.76370 R14 2.02963 0.00004 0.00011 -0.00001 0.00010 2.02974 R15 2.02713 0.00005 -0.00019 0.00002 -0.00017 2.02696 R16 2.60124 0.00000 0.00035 -0.00006 0.00030 2.60153 R17 2.03336 -0.00001 0.00002 -0.00003 -0.00001 2.03335 R18 2.61776 0.00026 0.00040 -0.00029 0.00011 2.61787 R19 2.03009 -0.00004 0.00005 -0.00010 -0.00005 2.03004 R20 2.02713 0.00048 0.00052 0.00026 0.00079 2.02792 A1 2.00691 -0.00010 -0.00033 -0.00047 -0.00080 2.00611 A2 2.09302 -0.00004 0.00002 -0.00019 -0.00017 2.09285 A3 1.48855 -0.00070 0.00072 -0.00073 -0.00001 1.48854 A4 2.08697 -0.00036 0.00010 0.00087 0.00097 2.08794 A5 2.08194 0.00226 0.00027 -0.00043 -0.00015 2.08179 A6 1.55297 -0.00046 -0.00052 0.00054 0.00003 1.55300 A7 1.05577 -0.00216 -0.00007 0.00038 0.00032 1.05609 A8 2.05926 -0.00003 -0.00015 0.00057 0.00042 2.05968 A9 2.13067 0.00015 -0.00017 -0.00020 -0.00037 2.13030 A10 2.06257 -0.00008 0.00015 -0.00007 0.00007 2.06264 A11 2.09829 0.00020 0.00009 0.00021 0.00030 2.09859 A12 2.09584 -0.00040 -0.00056 -0.00102 -0.00158 2.09426 A13 1.54724 -0.00058 0.00167 -0.00094 0.00073 1.54797 A14 2.00965 -0.00001 -0.00021 0.00067 0.00047 2.01012 A15 1.47911 -0.00031 -0.00068 0.00041 -0.00027 1.47884 A16 2.05962 0.00148 0.00058 0.00106 0.00164 2.06126 A17 1.07795 -0.00151 -0.00060 -0.00077 -0.00137 1.07658 A18 1.47903 -0.00027 -0.00078 0.00085 0.00007 1.47910 A19 2.06150 0.00151 -0.00085 0.00012 -0.00073 2.06077 A20 1.54870 -0.00079 0.00097 -0.00235 -0.00138 1.54732 A21 2.01005 -0.00007 -0.00037 0.00019 -0.00018 2.00986 A22 2.09882 0.00015 -0.00035 0.00006 -0.00030 2.09853 A23 2.09364 -0.00024 0.00090 0.00039 0.00129 2.09493 A24 1.07648 -0.00147 0.00053 -0.00008 0.00045 1.07692 A25 2.06333 -0.00012 -0.00046 -0.00032 -0.00078 2.06255 A26 2.12943 0.00022 0.00066 0.00042 0.00109 2.13052 A27 2.05969 -0.00006 -0.00035 0.00024 -0.00011 2.05959 A28 1.55362 -0.00053 -0.00137 0.00104 -0.00033 1.55329 A29 1.48819 -0.00063 0.00121 -0.00125 -0.00004 1.48815 A30 2.08187 0.00214 0.00044 -0.00063 -0.00019 2.08168 A31 2.09338 -0.00006 -0.00046 -0.00001 -0.00046 2.09291 A32 2.08650 -0.00029 0.00072 0.00053 0.00125 2.08775 A33 2.00696 -0.00011 -0.00044 -0.00019 -0.00063 2.00633 A34 1.05631 -0.00223 -0.00055 0.00033 -0.00021 1.05611 D1 -1.78842 -0.00033 -0.00042 0.00009 -0.00033 -1.78875 D2 1.81052 0.00080 0.00003 -0.00030 -0.00027 1.81025 D3 -0.05951 -0.00003 0.00045 -0.00138 -0.00093 -0.06044 D4 0.25671 0.00010 0.00205 -0.00147 0.00058 0.25729 D5 3.12974 0.00028 0.00131 -0.00018 0.00114 3.13088 D6 2.91828 -0.00110 0.00149 -0.00111 0.00038 2.91866 D7 -0.49188 -0.00092 0.00075 0.00018 0.00093 -0.49094 D8 -1.20883 0.00118 0.00151 -0.00095 0.00056 -1.20827 D9 1.66420 0.00136 0.00078 0.00034 0.00111 1.66531 D10 2.16625 -0.00019 -0.00097 0.00219 0.00122 2.16747 D11 0.14016 -0.00007 -0.00106 0.00324 0.00218 0.14234 D12 -2.02017 -0.00013 -0.00094 0.00199 0.00104 -2.01913 D13 -2.02001 -0.00014 -0.00117 0.00212 0.00095 -2.01906 D14 2.16609 -0.00018 -0.00077 0.00216 0.00138 2.16747 D15 0.14016 -0.00008 -0.00105 0.00322 0.00217 0.14233 D16 -3.10967 -0.00006 0.00001 -0.00133 -0.00132 -3.11099 D17 0.46956 0.00048 0.00183 -0.00112 0.00071 0.47027 D18 -1.65888 -0.00079 0.00020 -0.00142 -0.00122 -1.66010 D19 -0.23713 0.00012 -0.00077 0.00006 -0.00071 -0.23784 D20 -2.94109 0.00066 0.00105 0.00027 0.00132 -2.93977 D21 1.21366 -0.00060 -0.00058 -0.00003 -0.00062 1.21305 D22 -1.79121 -0.00004 -0.00097 -0.00003 -0.00099 -1.79220 D23 1.76685 0.00042 0.00068 0.00026 0.00094 1.76779 D24 0.06054 0.00000 0.00134 -0.00124 0.00010 0.06064 D25 2.01691 -0.00029 -0.00258 0.00151 -0.00108 2.01584 D26 -2.16285 0.00000 -0.00264 0.00179 -0.00084 -2.16369 D27 -0.14269 0.00006 -0.00316 0.00295 -0.00020 -0.14289 D28 -2.16368 0.00005 -0.00207 0.00232 0.00025 -2.16343 D29 -0.14282 0.00005 -0.00306 0.00302 -0.00004 -0.14286 D30 2.01572 -0.00022 -0.00166 0.00205 0.00038 2.01610 D31 0.06063 0.00001 0.00128 -0.00129 -0.00001 0.06062 D32 1.76810 0.00045 -0.00039 -0.00004 -0.00044 1.76766 D33 -1.79295 0.00011 -0.00005 0.00154 0.00148 -1.79146 D34 1.21285 -0.00061 -0.00010 0.00071 0.00062 1.21347 D35 -1.65957 -0.00076 0.00060 -0.00081 -0.00022 -1.65979 D36 -0.23866 0.00019 0.00021 0.00112 0.00133 -0.23733 D37 -3.11108 0.00004 0.00090 -0.00041 0.00049 -3.11059 D38 -2.93939 0.00061 -0.00017 -0.00058 -0.00075 -2.94013 D39 0.47138 0.00046 0.00052 -0.00210 -0.00159 0.46979 D40 1.66451 0.00126 0.00027 0.00075 0.00103 1.66554 D41 3.12999 0.00023 0.00092 -0.00010 0.00082 3.13081 D42 -0.49174 -0.00086 0.00041 0.00063 0.00103 -0.49071 D43 -1.20845 0.00112 0.00098 -0.00069 0.00029 -1.20816 D44 0.25703 0.00009 0.00162 -0.00154 0.00008 0.25711 D45 2.91848 -0.00100 0.00111 -0.00082 0.00029 2.91877 D46 -0.05954 -0.00001 0.00047 -0.00136 -0.00090 -0.06043 D47 1.81098 0.00068 -0.00054 -0.00001 -0.00054 1.81044 D48 -1.78799 -0.00034 -0.00105 0.00071 -0.00033 -1.78832 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.000838 0.001200 YES Predicted change in Energy=-1.651733D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231945 -1.932215 0.468455 2 1 0 1.140667 -1.404788 0.692182 3 1 0 0.202377 -2.948458 0.811633 4 6 0 -0.950997 -1.230671 0.302505 5 1 0 -0.891455 -0.165422 0.163001 6 6 0 -2.138010 -1.860259 0.002834 7 1 0 -3.032562 -1.285035 -0.147289 8 1 0 -2.295081 -2.878556 0.301136 9 6 0 -1.729469 -2.412817 -2.110877 10 1 0 -2.642308 -2.937424 -2.323439 11 1 0 -1.704806 -1.390732 -2.435294 12 6 0 -0.554568 -3.108688 -1.935960 13 1 0 -0.611096 -4.174025 -1.795831 14 6 0 0.636894 -2.474006 -1.624981 15 1 0 1.531598 -3.052178 -1.486287 16 1 0 0.796845 -1.461312 -1.941959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.073031 1.810406 0.000000 4 C 1.385300 2.134765 2.130792 0.000000 5 H 2.115865 2.438356 3.059817 1.075994 0.000000 6 C 2.416333 3.381179 2.704763 1.376656 2.109982 7 H 3.384522 4.258508 3.761827 2.130301 2.436012 8 H 2.703593 3.758892 2.550057 2.126520 3.057833 9 C 3.275832 4.136537 3.544010 2.797838 3.305082 10 H 4.131156 5.074824 4.233324 3.559371 4.114835 11 H 3.532133 4.228240 4.075094 2.844185 2.985642 12 C 2.789965 3.561491 2.854454 2.948700 3.630694 13 H 3.295971 4.114311 2.993765 3.630686 4.470405 14 C 2.199999 2.601203 2.520119 2.789710 3.295798 15 H 2.600852 2.759066 2.656694 3.561032 4.113963 16 H 2.520110 2.657086 3.185477 2.854079 2.993416 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072653 1.812257 0.000000 9 C 2.222611 2.612589 2.520839 0.000000 10 H 2.612690 2.760130 2.648098 1.074090 0.000000 11 H 2.520434 2.647465 3.170187 1.072619 1.812092 12 C 2.797282 3.558864 2.843755 1.376672 2.130289 13 H 3.304570 4.114299 2.985183 2.109945 2.435852 14 C 3.275143 4.130633 3.531297 2.416508 3.384636 15 H 4.135720 5.074177 4.227114 3.381339 4.258578 16 H 3.543268 4.232762 4.074317 2.704839 3.761941 11 12 13 14 15 11 H 0.000000 12 C 2.126912 0.000000 13 H 3.058077 1.076000 0.000000 14 C 2.704375 1.385319 2.115829 0.000000 15 H 3.759698 2.134827 2.438339 1.074251 0.000000 16 H 2.550807 2.130774 3.059814 1.073130 1.810623 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 1.071876 1.208083 -0.253420 2 1 0 1.364857 2.127805 0.218044 3 1 0 0.905435 1.274906 -1.311356 4 6 0 1.442179 -0.003727 0.306445 5 1 0 1.804029 -0.002666 1.319769 6 6 0 1.080471 -1.208236 -0.253473 7 1 0 1.359720 -2.130699 0.220579 8 1 0 0.894466 -1.275125 -1.307756 9 6 0 -1.083567 -1.206097 0.253414 10 1 0 -1.364850 -2.127749 -0.221041 11 1 0 -0.897279 -1.274219 1.307533 12 6 0 -1.442135 -0.000574 -0.306379 13 1 0 -1.803967 0.001446 -1.319714 14 6 0 -1.068927 1.210367 0.253486 15 1 0 -1.359529 2.130824 -0.218026 16 1 0 -0.902260 1.276580 1.311525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595075 3.6417913 2.3211078 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 227.4670783914 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) = -231.614759327 A.U. after 10 cycles Convg = 0.7351D-08 -V/T = 2.0022 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 0.002816331 -0.003685900 -0.014299025 2 1 0.000009108 0.000012110 -0.000013915 3 1 -0.000036148 -0.000020481 0.000008798 4 6 -0.000083204 0.000006883 0.000050409 5 1 0.000003447 -0.000001452 -0.000009131 6 6 0.001633621 -0.002139218 -0.008240097 7 1 -0.000012340 -0.000015180 -0.000005670 8 1 -0.000017250 0.000014107 -0.000025759 9 6 -0.001575887 0.002109314 0.008365865 10 1 -0.000001367 0.000005588 0.000001190 11 1 0.000044868 -0.000005357 -0.000015121 12 6 -0.000021865 0.000007259 -0.000112045 13 1 -0.000009473 0.000005047 0.000006267 14 6 -0.002739549 0.003765392 0.014301453 15 1 -0.000000511 -0.000003464 -0.000012909 16 1 -0.000009782 -0.000054648 -0.000000309 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301453 RMS 0.003548155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007370759 RMS 0.001220111 Search for a local minimum. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 9 8 10 11 12 13 14 DE= -1.14D-06 DEPred=-1.65D-06 R= 6.90D-01 SS= 1.41D+00 RLast= 8.66D-03 DXNew= 6.1229D-01 2.5987D-02 Trust test= 6.90D-01 RLast= 8.66D-03 DXMaxT set to 3.64D-01 ITU= 1 1 -1 1 1 -1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.00497 0.01080 0.01166 0.01443 0.01612 Eigenvalues --- 0.01686 0.01731 0.02166 0.02304 0.02433 Eigenvalues --- 0.02572 0.02737 0.02988 0.03549 0.05329 Eigenvalues --- 0.06261 0.06671 0.06787 0.07473 0.08302 Eigenvalues --- 0.09170 0.09608 0.13802 0.14673 0.14923 Eigenvalues --- 0.16293 0.25794 0.26471 0.27606 0.33268 Eigenvalues --- 0.38910 0.39068 0.40141 0.40269 0.40356 Eigenvalues --- 0.40376 0.46165 0.47189 0.49622 0.56035 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.87242743D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.69814 0.20992 0.04335 0.03739 0.01120 Iteration 1 RMS(Cart)= 0.00028854 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03003 0.00001 0.00003 -0.00002 0.00001 2.03004 R2 2.02774 0.00033 0.00020 -0.00024 -0.00004 2.02770 R3 2.61784 0.00016 0.00011 0.00004 0.00014 2.61798 R4 4.15740 -0.00737 0.00000 0.00000 0.00000 4.15740 R5 4.76232 -0.00327 0.00009 0.00024 0.00033 4.76265 R6 4.76234 -0.00325 0.00036 -0.00045 -0.00008 4.76225 R7 2.03333 0.00000 0.00001 -0.00001 0.00000 2.03334 R8 2.60150 -0.00015 0.00000 -0.00009 -0.00009 2.60142 R9 2.02971 0.00000 0.00001 0.00000 0.00001 2.02972 R10 2.02702 0.00006 -0.00013 0.00013 0.00000 2.02702 R11 4.20013 -0.00477 0.00000 0.00000 0.00000 4.20012 R12 4.76293 -0.00196 0.00001 0.00015 0.00017 4.76310 R13 4.76370 -0.00197 -0.00070 0.00008 -0.00061 4.76308 R14 2.02974 0.00000 -0.00001 0.00000 -0.00002 2.02972 R15 2.02696 0.00007 0.00001 -0.00001 0.00000 2.02696 R16 2.60153 -0.00017 -0.00003 -0.00009 -0.00012 2.60141 R17 2.03335 0.00000 0.00001 -0.00002 -0.00001 2.03333 R18 2.61787 0.00013 0.00007 0.00004 0.00011 2.61798 R19 2.03004 0.00000 0.00003 -0.00004 -0.00001 2.03003 R20 2.02792 0.00027 -0.00016 0.00010 -0.00005 2.02787 A1 2.00611 -0.00005 0.00020 0.00006 0.00026 2.00637 A2 2.09285 -0.00004 0.00005 -0.00001 0.00004 2.09289 A3 1.48854 -0.00068 0.00013 -0.00030 -0.00018 1.48837 A4 2.08794 -0.00039 -0.00030 -0.00005 -0.00034 2.08760 A5 2.08179 0.00218 0.00015 -0.00021 -0.00006 2.08173 A6 1.55300 -0.00045 -0.00013 0.00047 0.00034 1.55334 A7 1.05609 -0.00218 -0.00016 0.00019 0.00003 1.05613 A8 2.05968 -0.00009 -0.00014 0.00011 -0.00003 2.05965 A9 2.13030 0.00017 0.00003 -0.00009 -0.00006 2.13024 A10 2.06264 -0.00005 0.00003 -0.00003 0.00000 2.06265 A11 2.09859 0.00015 -0.00004 0.00020 0.00016 2.09874 A12 2.09426 -0.00025 0.00030 -0.00011 0.00020 2.09445 A13 1.54797 -0.00071 0.00017 -0.00045 -0.00028 1.54769 A14 2.01012 -0.00007 -0.00015 -0.00005 -0.00020 2.00992 A15 1.47884 -0.00027 -0.00009 0.00038 0.00030 1.47914 A16 2.06126 0.00148 -0.00039 0.00005 -0.00033 2.06092 A17 1.07658 -0.00147 0.00031 -0.00004 0.00027 1.07686 A18 1.47910 -0.00030 -0.00018 0.00010 -0.00008 1.47902 A19 2.06077 0.00148 0.00002 0.00017 0.00019 2.06096 A20 1.54732 -0.00065 0.00062 -0.00007 0.00055 1.54787 A21 2.00986 -0.00004 -0.00001 0.00016 0.00016 2.01002 A22 2.09853 0.00015 0.00004 0.00016 0.00020 2.09873 A23 2.09493 -0.00030 -0.00023 -0.00038 -0.00061 2.09433 A24 1.07692 -0.00148 -0.00001 -0.00007 -0.00008 1.07685 A25 2.06255 -0.00005 0.00015 -0.00008 0.00007 2.06262 A26 2.13052 0.00016 -0.00018 -0.00009 -0.00028 2.13024 A27 2.05959 -0.00007 -0.00005 0.00013 0.00008 2.05967 A28 1.55329 -0.00047 -0.00025 0.00014 -0.00011 1.55318 A29 1.48815 -0.00066 0.00027 0.00022 0.00048 1.48863 A30 2.08168 0.00219 0.00015 0.00008 0.00023 2.08191 A31 2.09291 -0.00005 0.00003 -0.00007 -0.00004 2.09288 A32 2.08775 -0.00038 -0.00017 0.00008 -0.00009 2.08766 A33 2.00633 -0.00006 0.00008 -0.00022 -0.00014 2.00619 A34 1.05611 -0.00217 -0.00005 -0.00011 -0.00015 1.05595 D1 -1.78875 -0.00031 0.00002 0.00026 0.00029 -1.78847 D2 1.81025 0.00076 0.00011 0.00024 0.00036 1.81061 D3 -0.06044 0.00001 0.00040 -0.00020 0.00019 -0.06025 D4 0.25729 0.00008 0.00024 -0.00012 0.00012 0.25741 D5 3.13088 0.00021 -0.00008 -0.00018 -0.00026 3.13062 D6 2.91866 -0.00106 0.00018 -0.00008 0.00009 2.91876 D7 -0.49094 -0.00093 -0.00014 -0.00014 -0.00028 -0.49123 D8 -1.20827 0.00112 0.00017 -0.00004 0.00013 -1.20814 D9 1.66531 0.00125 -0.00015 -0.00010 -0.00025 1.66506 D10 2.16747 -0.00019 -0.00060 0.00034 -0.00025 2.16722 D11 0.14234 -0.00013 -0.00093 0.00049 -0.00044 0.14189 D12 -2.01913 -0.00014 -0.00054 0.00031 -0.00024 -2.01936 D13 -2.01906 -0.00015 -0.00061 0.00029 -0.00032 -2.01938 D14 2.16747 -0.00019 -0.00065 0.00039 -0.00026 2.16721 D15 0.14233 -0.00013 -0.00093 0.00051 -0.00042 0.14191 D16 -3.11099 0.00002 0.00043 0.00002 0.00045 -3.11053 D17 0.47027 0.00049 0.00018 -0.00008 0.00010 0.47037 D18 -1.66010 -0.00073 0.00043 0.00019 0.00062 -1.65948 D19 -0.23784 0.00014 0.00008 -0.00002 0.00007 -0.23777 D20 -2.93977 0.00061 -0.00016 -0.00012 -0.00029 -2.94006 D21 1.21305 -0.00061 0.00009 0.00015 0.00024 1.21328 D22 -1.79220 0.00004 0.00008 0.00020 0.00028 -1.79192 D23 1.76779 0.00043 -0.00018 0.00004 -0.00014 1.76765 D24 0.06064 0.00001 0.00023 -0.00044 -0.00021 0.06043 D25 2.01584 -0.00021 -0.00022 0.00065 0.00044 2.01627 D26 -2.16369 0.00005 -0.00027 0.00088 0.00060 -2.16309 D27 -0.14289 0.00005 -0.00055 0.00104 0.00049 -0.14240 D28 -2.16343 0.00003 -0.00047 0.00076 0.00029 -2.16314 D29 -0.14286 0.00005 -0.00058 0.00103 0.00045 -0.14240 D30 2.01610 -0.00023 -0.00045 0.00060 0.00014 2.01625 D31 0.06062 0.00001 0.00025 -0.00043 -0.00018 0.06043 D32 1.76766 0.00041 0.00003 -0.00012 -0.00009 1.76758 D33 -1.79146 -0.00001 -0.00045 -0.00019 -0.00064 -1.79210 D34 1.21347 -0.00062 -0.00016 -0.00016 -0.00032 1.21315 D35 -1.65979 -0.00075 0.00023 -0.00001 0.00022 -1.65957 D36 -0.23733 0.00012 -0.00031 -0.00022 -0.00053 -0.23786 D37 -3.11059 -0.00001 0.00008 -0.00007 0.00001 -3.11059 D38 -2.94013 0.00062 0.00021 -0.00014 0.00007 -2.94006 D39 0.46979 0.00049 0.00060 0.00002 0.00061 0.47040 D40 1.66554 0.00125 -0.00025 -0.00034 -0.00059 1.66495 D41 3.13081 0.00021 -0.00009 0.00000 -0.00009 3.13072 D42 -0.49071 -0.00094 -0.00020 -0.00056 -0.00076 -0.49147 D43 -1.20816 0.00112 0.00011 -0.00015 -0.00005 -1.20820 D44 0.25711 0.00008 0.00027 0.00018 0.00045 0.25756 D45 2.91877 -0.00108 0.00016 -0.00037 -0.00022 2.91856 D46 -0.06043 0.00000 0.00039 -0.00021 0.00018 -0.06026 D47 1.81044 0.00076 0.00003 0.00010 0.00013 1.81057 D48 -1.78832 -0.00034 -0.00008 -0.00040 -0.00048 -1.78880 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001551 0.001800 YES RMS Displacement 0.000289 0.001200 YES Predicted change in Energy=-1.822941D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3853 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0074 ! ! R5 R(1,16) 2.5201 -DE/DX = -0.0033 ! ! R6 R(3,14) 2.5201 -DE/DX = -0.0032 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3767 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0741 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0727 -DE/DX = 0.0001 ! ! R11 R(6,9) 2.2226 -DE/DX = -0.0048 ! ! R12 R(6,11) 2.5204 -DE/DX = -0.002 ! ! R13 R(8,9) 2.5208 -DE/DX = -0.002 ! ! R14 R(9,10) 1.0741 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0726 -DE/DX = 0.0001 ! ! R16 R(9,12) 1.3767 -DE/DX = -0.0002 ! ! R17 R(12,13) 1.076 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3853 -DE/DX = 0.0001 ! ! R19 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0731 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 114.9414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9113 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.2872 -DE/DX = -0.0007 ! ! A4 A(3,1,4) 119.6302 -DE/DX = -0.0004 ! ! A5 A(3,1,16) 119.2779 -DE/DX = 0.0022 ! ! A6 A(4,1,16) 88.9804 -DE/DX = -0.0005 ! ! A7 A(1,3,14) 60.5096 -DE/DX = -0.0022 ! ! A8 A(1,4,5) 118.0109 -DE/DX = -0.0001 ! ! A9 A(1,4,6) 122.0573 -DE/DX = 0.0002 ! ! A10 A(5,4,6) 118.1808 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.2401 -DE/DX = 0.0001 ! ! A12 A(4,6,8) 119.9921 -DE/DX = -0.0002 ! ! A13 A(4,6,11) 88.6922 -DE/DX = -0.0007 ! ! A14 A(7,6,8) 115.1713 -DE/DX = -0.0001 ! ! A15 A(7,6,11) 84.7315 -DE/DX = -0.0003 ! ! A16 A(8,6,11) 118.1013 -DE/DX = 0.0015 ! ! A17 A(6,8,9) 61.6836 -DE/DX = -0.0015 ! ! A18 A(8,9,10) 84.746 -DE/DX = -0.0003 ! ! A19 A(8,9,11) 118.0737 -DE/DX = 0.0015 ! ! A20 A(8,9,12) 88.655 -DE/DX = -0.0007 ! ! A21 A(10,9,11) 115.1567 -DE/DX = 0.0 ! ! A22 A(10,9,12) 120.2366 -DE/DX = 0.0002 ! ! A23 A(11,9,12) 120.0307 -DE/DX = -0.0003 ! ! A24 A(6,11,9) 61.7032 -DE/DX = -0.0015 ! ! A25 A(9,12,13) 118.1756 -DE/DX = -0.0001 ! ! A26 A(9,12,14) 122.0696 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 118.0056 -DE/DX = -0.0001 ! ! A28 A(3,14,12) 88.9972 -DE/DX = -0.0005 ! ! A29 A(3,14,15) 85.2646 -DE/DX = -0.0007 ! ! A30 A(3,14,16) 119.2717 -DE/DX = 0.0022 ! ! A31 A(12,14,15) 119.9152 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.6192 -DE/DX = -0.0004 ! ! A33 A(15,14,16) 114.9543 -DE/DX = -0.0001 ! ! A34 A(1,16,14) 60.5105 -DE/DX = -0.0022 ! ! D1 D(2,1,3,14) -102.4881 -DE/DX = -0.0003 ! ! D2 D(4,1,3,14) 103.7198 -DE/DX = 0.0008 ! ! D3 D(16,1,3,14) -3.4632 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 14.7419 -DE/DX = 0.0001 ! ! D5 D(2,1,4,6) 179.3859 -DE/DX = 0.0002 ! ! D6 D(3,1,4,5) 167.227 -DE/DX = -0.0011 ! ! D7 D(3,1,4,6) -28.129 -DE/DX = -0.0009 ! ! D8 D(16,1,4,5) -69.2286 -DE/DX = 0.0011 ! ! D9 D(16,1,4,6) 95.4154 -DE/DX = 0.0013 ! ! D10 D(2,1,16,14) 124.187 -DE/DX = -0.0002 ! ! D11 D(3,1,16,14) 8.1553 -DE/DX = -0.0001 ! ! D12 D(4,1,16,14) -115.6875 -DE/DX = -0.0001 ! ! D13 D(1,3,14,12) -115.6837 -DE/DX = -0.0001 ! ! D14 D(1,3,14,15) 124.1871 -DE/DX = -0.0002 ! ! D15 D(1,3,14,16) 8.1549 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) -178.2463 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 26.9444 -DE/DX = 0.0005 ! ! D18 D(1,4,6,11) -95.1167 -DE/DX = -0.0007 ! ! D19 D(5,4,6,7) -13.6272 -DE/DX = 0.0001 ! ! D20 D(5,4,6,8) -168.4365 -DE/DX = 0.0006 ! ! D21 D(5,4,6,11) 69.5024 -DE/DX = -0.0006 ! ! D22 D(4,6,8,9) -102.6855 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 101.2867 -DE/DX = 0.0004 ! ! D24 D(11,6,8,9) 3.4745 -DE/DX = 0.0 ! ! D25 D(4,6,11,9) 115.499 -DE/DX = -0.0002 ! ! D26 D(7,6,11,9) -123.9704 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) -8.187 -DE/DX = 0.0 ! ! D28 D(6,8,9,10) -123.9554 -DE/DX = 0.0 ! ! D29 D(6,8,9,11) -8.185 -DE/DX = 0.0 ! ! D30 D(6,8,9,12) 115.5142 -DE/DX = -0.0002 ! ! D31 D(8,9,11,6) 3.4731 -DE/DX = 0.0 ! ! D32 D(10,9,11,6) 101.2797 -DE/DX = 0.0004 ! ! D33 D(12,9,11,6) -102.6433 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 69.5268 -DE/DX = -0.0006 ! ! D35 D(8,9,12,14) -95.099 -DE/DX = -0.0008 ! ! D36 D(10,9,12,13) -13.5981 -DE/DX = 0.0001 ! ! D37 D(10,9,12,14) -178.2239 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -168.4573 -DE/DX = 0.0006 ! ! D39 D(11,9,12,14) 26.917 -DE/DX = 0.0005 ! ! D40 D(9,12,14,3) 95.4285 -DE/DX = 0.0012 ! ! D41 D(9,12,14,15) 179.3822 -DE/DX = 0.0002 ! ! D42 D(9,12,14,16) -28.1158 -DE/DX = -0.0009 ! ! D43 D(13,12,14,3) -69.2223 -DE/DX = 0.0011 ! ! D44 D(13,12,14,15) 14.7315 -DE/DX = 0.0001 ! ! D45 D(13,12,14,16) 167.2335 -DE/DX = -0.0011 ! ! D46 D(3,14,16,1) -3.4626 -DE/DX = 0.0 ! ! D47 D(12,14,16,1) 103.7304 -DE/DX = 0.0008 ! ! D48 D(15,14,16,1) -102.4634 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231945 -1.932215 0.468455 2 1 0 1.140667 -1.404788 0.692182 3 1 0 0.202377 -2.948458 0.811633 4 6 0 -0.950997 -1.230671 0.302505 5 1 0 -0.891455 -0.165422 0.163001 6 6 0 -2.138010 -1.860259 0.002834 7 1 0 -3.032562 -1.285035 -0.147289 8 1 0 -2.295081 -2.878556 0.301136 9 6 0 -1.729469 -2.412817 -2.110877 10 1 0 -2.642308 -2.937424 -2.323439 11 1 0 -1.704806 -1.390732 -2.435294 12 6 0 -0.554568 -3.108688 -1.935960 13 1 0 -0.611096 -4.174025 -1.795831 14 6 0 0.636894 -2.474006 -1.624981 15 1 0 1.531598 -3.052178 -1.486287 16 1 0 0.796845 -1.461312 -1.941959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.073031 1.810406 0.000000 4 C 1.385300 2.134765 2.130792 0.000000 5 H 2.115865 2.438356 3.059817 1.075994 0.000000 6 C 2.416333 3.381179 2.704763 1.376656 2.109982 7 H 3.384522 4.258508 3.761827 2.130301 2.436012 8 H 2.703593 3.758892 2.550057 2.126520 3.057833 9 C 3.275832 4.136537 3.544010 2.797838 3.305082 10 H 4.131156 5.074824 4.233324 3.559371 4.114835 11 H 3.532133 4.228240 4.075094 2.844185 2.985642 12 C 2.789965 3.561491 2.854454 2.948700 3.630694 13 H 3.295971 4.114311 2.993765 3.630686 4.470405 14 C 2.199999 2.601203 2.520119 2.789710 3.295798 15 H 2.600852 2.759066 2.656694 3.561032 4.113963 16 H 2.520110 2.657086 3.185477 2.854079 2.993416 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072653 1.812257 0.000000 9 C 2.222611 2.612589 2.520839 0.000000 10 H 2.612690 2.760130 2.648098 1.074090 0.000000 11 H 2.520434 2.647465 3.170187 1.072619 1.812092 12 C 2.797282 3.558864 2.843755 1.376672 2.130289 13 H 3.304570 4.114299 2.985183 2.109945 2.435852 14 C 3.275143 4.130633 3.531297 2.416508 3.384636 15 H 4.135720 5.074177 4.227114 3.381339 4.258578 16 H 3.543268 4.232762 4.074317 2.704839 3.761941 11 12 13 14 15 11 H 0.000000 12 C 2.126912 0.000000 13 H 3.058077 1.076000 0.000000 14 C 2.704375 1.385319 2.115829 0.000000 15 H 3.759698 2.134827 2.438339 1.074251 0.000000 16 H 2.550807 2.130774 3.059814 1.073130 1.810623 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 1.071876 1.208083 -0.253420 2 1 0 1.364857 2.127805 0.218044 3 1 0 0.905435 1.274906 -1.311356 4 6 0 1.442179 -0.003727 0.306445 5 1 0 1.804029 -0.002666 1.319769 6 6 0 1.080471 -1.208236 -0.253473 7 1 0 1.359720 -2.130699 0.220579 8 1 0 0.894466 -1.275125 -1.307756 9 6 0 -1.083567 -1.206097 0.253414 10 1 0 -1.364850 -2.127749 -0.221041 11 1 0 -0.897279 -1.274219 1.307533 12 6 0 -1.442135 -0.000574 -0.306379 13 1 0 -1.803967 0.001446 -1.319714 14 6 0 -1.068927 1.210367 0.253486 15 1 0 -1.359529 2.130824 -0.218026 16 1 0 -0.902260 1.276580 1.311525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595075 3.6417913 2.3211078 ********************************************************************** 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 -- -11.17112 -11.17037 -11.16927 -11.16859 -11.15309 Alpha occ. eigenvalues -- -11.15306 -1.08898 -1.03984 -0.93929 -0.87986 Alpha occ. eigenvalues -- -0.75779 -0.74719 -0.65304 -0.63722 -0.60319 Alpha occ. eigenvalues -- -0.57923 -0.52964 -0.51300 -0.50395 -0.49579 Alpha occ. eigenvalues -- -0.47946 -0.30402 -0.29866 Alpha virt. eigenvalues -- 0.15546 0.17037 0.28187 0.28800 0.31338 Alpha virt. eigenvalues -- 0.31860 0.32714 0.32978 0.37687 0.38189 Alpha virt. eigenvalues -- 0.38739 0.38758 0.41737 0.53989 0.53994 Alpha virt. eigenvalues -- 0.58290 0.58701 0.87457 0.88045 0.88593 Alpha virt. eigenvalues -- 0.93192 0.98252 0.99774 1.06093 1.07123 Alpha virt. eigenvalues -- 1.07210 1.08267 1.11510 1.13314 1.18154 Alpha virt. eigenvalues -- 1.24152 1.30048 1.30376 1.31640 1.33924 Alpha virt. eigenvalues -- 1.34764 1.38096 1.40375 1.41025 1.43295 Alpha virt. eigenvalues -- 1.46202 1.51181 1.60740 1.64596 1.65813 Alpha virt. eigenvalues -- 1.75734 1.85908 1.97088 2.22965 2.26031 Alpha virt. eigenvalues -- 2.65502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300638 0.389457 0.396541 0.434059 -0.040632 -0.105611 2 H 0.389457 0.471574 -0.023666 -0.045986 -0.002125 0.003063 3 H 0.396541 -0.023666 0.470358 -0.051623 0.002183 0.000641 4 C 0.434059 -0.045986 -0.051623 5.271362 0.405788 0.448552 5 H -0.040632 -0.002125 0.002183 0.405788 0.463921 -0.040995 6 C -0.105611 0.003063 0.000641 0.448552 -0.040995 5.300907 7 H 0.003029 -0.000058 -0.000015 -0.046421 -0.002128 0.390161 8 H 0.000533 -0.000014 0.001809 -0.051858 0.002197 0.397675 9 C -0.016647 0.000123 0.000315 -0.034533 0.000101 0.086258 10 H 0.000115 0.000000 -0.000005 0.000475 -0.000007 -0.005838 11 H 0.000309 -0.000005 0.000002 -0.003696 0.000262 -0.011079 12 C -0.036006 0.000503 -0.003507 -0.037666 0.000026 -0.034595 13 H 0.000158 -0.000007 0.000255 0.000026 0.000003 0.000101 14 C 0.106483 -0.006871 -0.011724 -0.036050 0.000158 -0.016677 15 H -0.006881 -0.000028 -0.000220 0.000504 -0.000007 0.000123 16 H -0.011723 -0.000220 0.000507 -0.003510 0.000255 0.000316 7 8 9 10 11 12 1 C 0.003029 0.000533 -0.016647 0.000115 0.000309 -0.036006 2 H -0.000058 -0.000014 0.000123 0.000000 -0.000005 0.000503 3 H -0.000015 0.001809 0.000315 -0.000005 0.000002 -0.003507 4 C -0.046421 -0.051858 -0.034533 0.000475 -0.003696 -0.037666 5 H -0.002128 0.002197 0.000101 -0.000007 0.000262 0.000026 6 C 0.390161 0.397675 0.086258 -0.005838 -0.011079 -0.034595 7 H 0.470264 -0.023522 -0.005850 -0.000050 -0.000240 0.000475 8 H -0.023522 0.468575 -0.011071 -0.000239 0.000499 -0.003701 9 C -0.005850 -0.011071 5.300738 0.390152 0.397653 0.448597 10 H -0.000050 -0.000239 0.390152 0.470281 -0.023540 -0.046431 11 H -0.000240 0.000499 0.397653 -0.023540 0.468490 -0.051780 12 C 0.000475 -0.003701 0.448597 -0.046431 -0.051780 5.271300 13 H -0.000007 0.000262 -0.041001 -0.002129 0.002194 0.405791 14 C 0.000116 0.000310 -0.105550 0.003028 0.000537 0.434026 15 H 0.000000 -0.000005 0.003061 -0.000058 -0.000014 -0.045983 16 H -0.000005 0.000002 0.000643 -0.000015 0.001806 -0.051644 13 14 15 16 1 C 0.000158 0.106483 -0.006881 -0.011723 2 H -0.000007 -0.006871 -0.000028 -0.000220 3 H 0.000255 -0.011724 -0.000220 0.000507 4 C 0.000026 -0.036050 0.000504 -0.003510 5 H 0.000003 0.000158 -0.000007 0.000255 6 C 0.000101 -0.016677 0.000123 0.000316 7 H -0.000007 0.000116 0.000000 -0.000005 8 H 0.000262 0.000310 -0.000005 0.000002 9 C -0.041001 -0.105550 0.003061 0.000643 10 H -0.002129 0.003028 -0.000058 -0.000015 11 H 0.002194 0.000537 -0.000014 0.001806 12 C 0.405791 0.434026 -0.045983 -0.051644 13 H 0.463915 -0.040637 -0.002123 0.002183 14 C -0.040637 5.300704 0.389461 0.396545 15 H -0.002123 0.389461 0.471536 -0.023647 16 H 0.002183 0.396545 -0.023647 0.470372 Mulliken atomic charges: 1 1 C -0.413822 2 H 0.214260 3 H 0.218150 4 C -0.249424 5 H 0.211002 6 C -0.413003 7 H 0.214251 8 H 0.218550 9 C -0.412990 10 H 0.214260 11 H 0.218600 12 C -0.249405 13 H 0.211016 14 C -0.413859 15 H 0.214282 16 H 0.218134 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018587 4 C -0.038423 6 C 0.019798 9 C 0.019870 12 C -0.038390 14 C 0.018557 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 596.3296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0020 Z= -0.0002 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9478 YY= -35.6228 ZZ= -36.5943 XY= 0.0111 XZ= 1.9011 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2262 YY= 3.0988 ZZ= 2.1273 XY= 0.0111 XZ= 1.9011 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.1927 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.2021 XXZ= -0.0016 XZZ= 0.0009 YZZ= -0.0170 YYZ= 0.0005 XYZ= -0.0458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3807 YYYY= -307.8015 ZZZZ= -87.1231 XXXY= 0.0825 XXXZ= 13.6060 YYYX= 0.0260 YYYZ= -0.0224 ZZZX= 2.5951 ZZZY= -0.0074 XXYY= -116.7401 XXZZ= -79.1017 YYZZ= -68.7612 XXYZ= -0.0065 YYXZ= 4.1374 ZZXY= 0.0040 N-N= 2.274670783914D+02 E-N=-9.932022852536D+02 KE= 2.311098929377D+02 1|1|UNPC-CHWS-105|FOpt|RHF|3-21G|C6H10|SL2810|27-Nov-2012|0||# opt=(ca lcfc,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|C,0.2319453183,-1.9322145362,0.4684550319|H,1.140666516 ,-1.4047884379,0.6921816711|H,0.2023770647,-2.9484577106,0.8116333977| C,-0.9509974389,-1.2306711476,0.3025052878|H,-0.8914547197,-0.16542193 55,0.1630005884|C,-2.1380097588,-1.8602586769,0.0028344558|H,-3.032562 1919,-1.285034783,-0.1472891842|H,-2.2950805165,-2.878555984,0.3011355 85|C,-1.7294690331,-2.4128168759,-2.1108765268|H,-2.6423077379,-2.9374 240226,-2.3234392736|H,-1.7048060426,-1.3907322529,-2.435293534|C,-0.5 545676678,-3.1086875502,-1.9359600016|H,-0.6110955112,-4.1740252494,-1 .795831439|C,0.6368936438,-2.4740057496,-1.624981367|H,1.5315982168,-3 .0521778065,-1.4862870354|H,0.7968446188,-1.4613118311,-1.9419590359|| Version=EM64W-G09RevC.01|State=1-A|HF=-231.6147593|RMSD=7.351e-009|RMS F=3.548e-003|Dipole=-0.0007848,0.0000093,-0.0000413|Quadrupole=2.07855 83,1.5701493,-3.6487076,0.2621931,1.1572488,-1.4119995|PG=C01 [X(C6H10 )]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:50:06 2012. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 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; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimisation HF 3-21G\ChairArrangement_Opt_FrozenCoor.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.2319453183,-1.9322145362,0.4684550319 H,0,1.140666516,-1.4047884379,0.6921816711 H,0,0.2023770647,-2.9484577106,0.8116333977 C,0,-0.9509974389,-1.2306711476,0.3025052878 H,0,-0.8914547197,-0.1654219355,0.1630005884 C,0,-2.1380097588,-1.8602586769,0.0028344558 H,0,-3.0325621919,-1.285034783,-0.1472891842 H,0,-2.2950805165,-2.878555984,0.301135585 C,0,-1.7294690331,-2.4128168759,-2.1108765268 H,0,-2.6423077379,-2.9374240226,-2.3234392736 H,0,-1.7048060426,-1.3907322529,-2.435293534 C,0,-0.5545676678,-3.1086875502,-1.9359600016 H,0,-0.6110955112,-4.1740252494,-1.795831439 C,0,0.6368936438,-2.4740057496,-1.624981367 H,0,1.5315982168,-3.0521778065,-1.4862870354 H,0,0.7968446188,-1.4613118311,-1.9419590359 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.073 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3853 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R5 R(1,16) 2.5201 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.5201 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.3767 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0741 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0727 calculate D2E/DX2 analytically ! ! R11 R(6,9) 2.2226 frozen, calculate D2E/DX2 analyt! ! R12 R(6,11) 2.5204 calculate D2E/DX2 analytically ! ! R13 R(8,9) 2.5208 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0741 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.0726 calculate D2E/DX2 analytically ! ! R16 R(9,12) 1.3767 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.3853 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0731 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.9414 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.9113 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 85.2872 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.6302 calculate D2E/DX2 analytically ! ! A5 A(3,1,16) 119.2779 calculate D2E/DX2 analytically ! ! A6 A(4,1,16) 88.9804 calculate D2E/DX2 analytically ! ! A7 A(1,3,14) 60.5096 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 118.0109 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 122.0573 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1808 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.2401 calculate D2E/DX2 analytically ! ! A12 A(4,6,8) 119.9921 calculate D2E/DX2 analytically ! ! A13 A(4,6,11) 88.6922 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 115.1713 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 84.7315 calculate D2E/DX2 analytically ! ! A16 A(8,6,11) 118.1013 calculate D2E/DX2 analytically ! ! A17 A(6,8,9) 61.6836 calculate D2E/DX2 analytically ! ! A18 A(8,9,10) 84.746 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 118.0737 calculate D2E/DX2 analytically ! ! A20 A(8,9,12) 88.655 calculate D2E/DX2 analytically ! ! A21 A(10,9,11) 115.1567 calculate D2E/DX2 analytically ! ! A22 A(10,9,12) 120.2366 calculate D2E/DX2 analytically ! ! A23 A(11,9,12) 120.0307 calculate D2E/DX2 analytically ! ! A24 A(6,11,9) 61.7032 calculate D2E/DX2 analytically ! ! A25 A(9,12,13) 118.1756 calculate D2E/DX2 analytically ! ! A26 A(9,12,14) 122.0696 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 118.0056 calculate D2E/DX2 analytically ! ! A28 A(3,14,12) 88.9972 calculate D2E/DX2 analytically ! ! A29 A(3,14,15) 85.2646 calculate D2E/DX2 analytically ! ! A30 A(3,14,16) 119.2717 calculate D2E/DX2 analytically ! ! A31 A(12,14,15) 119.9152 calculate D2E/DX2 analytically ! ! A32 A(12,14,16) 119.6192 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.9543 calculate D2E/DX2 analytically ! ! A34 A(1,16,14) 60.5105 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -102.4881 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,14) 103.7198 calculate D2E/DX2 analytically ! ! D3 D(16,1,3,14) -3.4632 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 14.7419 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) 179.3859 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 167.227 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) -28.129 calculate D2E/DX2 analytically ! ! D8 D(16,1,4,5) -69.2286 calculate D2E/DX2 analytically ! ! D9 D(16,1,4,6) 95.4154 calculate D2E/DX2 analytically ! ! D10 D(2,1,16,14) 124.187 calculate D2E/DX2 analytically ! ! D11 D(3,1,16,14) 8.1553 calculate D2E/DX2 analytically ! ! D12 D(4,1,16,14) -115.6875 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,12) -115.6837 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 124.1871 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 8.1549 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -178.2463 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 26.9444 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,11) -95.1167 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -13.6272 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -168.4365 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,11) 69.5024 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,9) -102.6855 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 101.2867 calculate D2E/DX2 analytically ! ! D24 D(11,6,8,9) 3.4745 calculate D2E/DX2 analytically ! ! D25 D(4,6,11,9) 115.499 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,9) -123.9704 calculate D2E/DX2 analytically ! ! D27 D(8,6,11,9) -8.187 calculate D2E/DX2 analytically ! ! D28 D(6,8,9,10) -123.9554 calculate D2E/DX2 analytically ! ! D29 D(6,8,9,11) -8.185 calculate D2E/DX2 analytically ! ! D30 D(6,8,9,12) 115.5142 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,6) 3.4731 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,6) 101.2797 calculate D2E/DX2 analytically ! ! D33 D(12,9,11,6) -102.6433 calculate D2E/DX2 analytically ! ! D34 D(8,9,12,13) 69.5268 calculate D2E/DX2 analytically ! ! D35 D(8,9,12,14) -95.099 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,13) -13.5981 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,14) -178.2239 calculate D2E/DX2 analytically ! ! D38 D(11,9,12,13) -168.4573 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,14) 26.917 calculate D2E/DX2 analytically ! ! D40 D(9,12,14,3) 95.4285 calculate D2E/DX2 analytically ! ! D41 D(9,12,14,15) 179.3822 calculate D2E/DX2 analytically ! ! D42 D(9,12,14,16) -28.1158 calculate D2E/DX2 analytically ! ! D43 D(13,12,14,3) -69.2223 calculate D2E/DX2 analytically ! ! D44 D(13,12,14,15) 14.7315 calculate D2E/DX2 analytically ! ! D45 D(13,12,14,16) 167.2335 calculate D2E/DX2 analytically ! ! D46 D(3,14,16,1) -3.4626 calculate D2E/DX2 analytically ! ! D47 D(12,14,16,1) 103.7304 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,1) -102.4634 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.231945 -1.932215 0.468455 2 1 0 1.140667 -1.404788 0.692182 3 1 0 0.202377 -2.948458 0.811633 4 6 0 -0.950997 -1.230671 0.302505 5 1 0 -0.891455 -0.165422 0.163001 6 6 0 -2.138010 -1.860259 0.002834 7 1 0 -3.032562 -1.285035 -0.147289 8 1 0 -2.295081 -2.878556 0.301136 9 6 0 -1.729469 -2.412817 -2.110877 10 1 0 -2.642308 -2.937424 -2.323439 11 1 0 -1.704806 -1.390732 -2.435294 12 6 0 -0.554568 -3.108688 -1.935960 13 1 0 -0.611096 -4.174025 -1.795831 14 6 0 0.636894 -2.474006 -1.624981 15 1 0 1.531598 -3.052178 -1.486287 16 1 0 0.796845 -1.461312 -1.941959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074247 0.000000 3 H 1.073031 1.810406 0.000000 4 C 1.385300 2.134765 2.130792 0.000000 5 H 2.115865 2.438356 3.059817 1.075994 0.000000 6 C 2.416333 3.381179 2.704763 1.376656 2.109982 7 H 3.384522 4.258508 3.761827 2.130301 2.436012 8 H 2.703593 3.758892 2.550057 2.126520 3.057833 9 C 3.275832 4.136537 3.544010 2.797838 3.305082 10 H 4.131156 5.074824 4.233324 3.559371 4.114835 11 H 3.532133 4.228240 4.075094 2.844185 2.985642 12 C 2.789965 3.561491 2.854454 2.948700 3.630694 13 H 3.295971 4.114311 2.993765 3.630686 4.470405 14 C 2.199999 2.601203 2.520119 2.789710 3.295798 15 H 2.600852 2.759066 2.656694 3.561032 4.113963 16 H 2.520110 2.657086 3.185477 2.854079 2.993416 6 7 8 9 10 6 C 0.000000 7 H 1.074078 0.000000 8 H 1.072653 1.812257 0.000000 9 C 2.222611 2.612589 2.520839 0.000000 10 H 2.612690 2.760130 2.648098 1.074090 0.000000 11 H 2.520434 2.647465 3.170187 1.072619 1.812092 12 C 2.797282 3.558864 2.843755 1.376672 2.130289 13 H 3.304570 4.114299 2.985183 2.109945 2.435852 14 C 3.275143 4.130633 3.531297 2.416508 3.384636 15 H 4.135720 5.074177 4.227114 3.381339 4.258578 16 H 3.543268 4.232762 4.074317 2.704839 3.761941 11 12 13 14 15 11 H 0.000000 12 C 2.126912 0.000000 13 H 3.058077 1.076000 0.000000 14 C 2.704375 1.385319 2.115829 0.000000 15 H 3.759698 2.134827 2.438339 1.074251 0.000000 16 H 2.550807 2.130774 3.059814 1.073130 1.810623 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 1.071876 1.208083 -0.253420 2 1 0 1.364857 2.127805 0.218044 3 1 0 0.905435 1.274906 -1.311356 4 6 0 1.442179 -0.003727 0.306445 5 1 0 1.804029 -0.002666 1.319769 6 6 0 1.080471 -1.208236 -0.253473 7 1 0 1.359720 -2.130699 0.220579 8 1 0 0.894466 -1.275125 -1.307756 9 6 0 -1.083567 -1.206097 0.253414 10 1 0 -1.364850 -2.127749 -0.221041 11 1 0 -0.897279 -1.274219 1.307533 12 6 0 -1.442135 -0.000574 -0.306379 13 1 0 -1.803967 0.001446 -1.319714 14 6 0 -1.068927 1.210367 0.253486 15 1 0 -1.359529 2.130824 -0.218026 16 1 0 -0.902260 1.276580 1.311525 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5595075 3.6417913 2.3211078 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 227.4670783914 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: \\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\CH2CHCH2\Optimisation HF 3-21G\ChairArrangement_Opt_FrozenCoor.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) = -231.614759327 A.U. after 1 cycles Convg = 0.9788D-09 -V/T = 2.0022 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= 2.97D+01 4.37D+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= 3.12D+00 5.72D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 2.38D-01 1.91D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 3.93D-03 2.20D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.89D-05 3.72D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 6.80D-06 9.81D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 1.07D-06 5.25D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.24D-08 4.98D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.86D-10 4.59D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 3.89D-11 1.17D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 7.58D-13 2.17D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.51D-14 3.53D-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= 7.58D-02 1.38D-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= 2.56D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.84D-05 8.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.47D-07 5.99D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.07D-10 5.25D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.76D-12 2.79D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.17D-14 1.48D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 64.94 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 -- -11.17112 -11.17037 -11.16927 -11.16859 -11.15309 Alpha occ. eigenvalues -- -11.15306 -1.08898 -1.03984 -0.93929 -0.87986 Alpha occ. eigenvalues -- -0.75779 -0.74719 -0.65304 -0.63722 -0.60319 Alpha occ. eigenvalues -- -0.57923 -0.52964 -0.51300 -0.50395 -0.49579 Alpha occ. eigenvalues -- -0.47946 -0.30402 -0.29866 Alpha virt. eigenvalues -- 0.15546 0.17037 0.28187 0.28800 0.31338 Alpha virt. eigenvalues -- 0.31860 0.32714 0.32978 0.37687 0.38189 Alpha virt. eigenvalues -- 0.38739 0.38758 0.41737 0.53989 0.53994 Alpha virt. eigenvalues -- 0.58290 0.58701 0.87457 0.88045 0.88593 Alpha virt. eigenvalues -- 0.93192 0.98252 0.99774 1.06093 1.07123 Alpha virt. eigenvalues -- 1.07210 1.08267 1.11510 1.13314 1.18154 Alpha virt. eigenvalues -- 1.24152 1.30048 1.30376 1.31640 1.33924 Alpha virt. eigenvalues -- 1.34764 1.38096 1.40375 1.41025 1.43295 Alpha virt. eigenvalues -- 1.46202 1.51181 1.60740 1.64596 1.65813 Alpha virt. eigenvalues -- 1.75734 1.85908 1.97088 2.22965 2.26031 Alpha virt. eigenvalues -- 2.65502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.300638 0.389457 0.396541 0.434059 -0.040632 -0.105611 2 H 0.389457 0.471574 -0.023666 -0.045986 -0.002125 0.003063 3 H 0.396541 -0.023666 0.470358 -0.051623 0.002183 0.000641 4 C 0.434059 -0.045986 -0.051623 5.271362 0.405788 0.448552 5 H -0.040632 -0.002125 0.002183 0.405788 0.463921 -0.040995 6 C -0.105611 0.003063 0.000641 0.448552 -0.040995 5.300907 7 H 0.003029 -0.000058 -0.000015 -0.046421 -0.002128 0.390161 8 H 0.000533 -0.000014 0.001809 -0.051858 0.002197 0.397675 9 C -0.016647 0.000123 0.000315 -0.034533 0.000101 0.086258 10 H 0.000115 0.000000 -0.000005 0.000475 -0.000007 -0.005838 11 H 0.000309 -0.000005 0.000002 -0.003696 0.000262 -0.011079 12 C -0.036006 0.000503 -0.003507 -0.037666 0.000026 -0.034595 13 H 0.000158 -0.000007 0.000255 0.000026 0.000003 0.000101 14 C 0.106483 -0.006871 -0.011724 -0.036050 0.000158 -0.016677 15 H -0.006881 -0.000028 -0.000220 0.000504 -0.000007 0.000123 16 H -0.011723 -0.000220 0.000507 -0.003510 0.000255 0.000316 7 8 9 10 11 12 1 C 0.003029 0.000533 -0.016647 0.000115 0.000309 -0.036006 2 H -0.000058 -0.000014 0.000123 0.000000 -0.000005 0.000503 3 H -0.000015 0.001809 0.000315 -0.000005 0.000002 -0.003507 4 C -0.046421 -0.051858 -0.034533 0.000475 -0.003696 -0.037666 5 H -0.002128 0.002197 0.000101 -0.000007 0.000262 0.000026 6 C 0.390161 0.397675 0.086258 -0.005838 -0.011079 -0.034595 7 H 0.470264 -0.023522 -0.005850 -0.000050 -0.000240 0.000475 8 H -0.023522 0.468575 -0.011071 -0.000239 0.000499 -0.003701 9 C -0.005850 -0.011071 5.300738 0.390152 0.397653 0.448597 10 H -0.000050 -0.000239 0.390152 0.470281 -0.023540 -0.046431 11 H -0.000240 0.000499 0.397653 -0.023540 0.468490 -0.051780 12 C 0.000475 -0.003701 0.448597 -0.046431 -0.051780 5.271300 13 H -0.000007 0.000262 -0.041001 -0.002129 0.002194 0.405791 14 C 0.000116 0.000310 -0.105550 0.003028 0.000537 0.434026 15 H 0.000000 -0.000005 0.003061 -0.000058 -0.000014 -0.045983 16 H -0.000005 0.000002 0.000643 -0.000015 0.001806 -0.051644 13 14 15 16 1 C 0.000158 0.106483 -0.006881 -0.011723 2 H -0.000007 -0.006871 -0.000028 -0.000220 3 H 0.000255 -0.011724 -0.000220 0.000507 4 C 0.000026 -0.036050 0.000504 -0.003510 5 H 0.000003 0.000158 -0.000007 0.000255 6 C 0.000101 -0.016677 0.000123 0.000316 7 H -0.000007 0.000116 0.000000 -0.000005 8 H 0.000262 0.000310 -0.000005 0.000002 9 C -0.041001 -0.105550 0.003061 0.000643 10 H -0.002129 0.003028 -0.000058 -0.000015 11 H 0.002194 0.000537 -0.000014 0.001806 12 C 0.405791 0.434026 -0.045983 -0.051644 13 H 0.463915 -0.040637 -0.002123 0.002183 14 C -0.040637 5.300704 0.389461 0.396545 15 H -0.002123 0.389461 0.471536 -0.023647 16 H 0.002183 0.396545 -0.023647 0.470372 Mulliken atomic charges: 1 1 C -0.413822 2 H 0.214260 3 H 0.218150 4 C -0.249424 5 H 0.211002 6 C -0.413003 7 H 0.214251 8 H 0.218550 9 C -0.412990 10 H 0.214260 11 H 0.218600 12 C -0.249405 13 H 0.211016 14 C -0.413859 15 H 0.214282 16 H 0.218134 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018587 4 C -0.038423 6 C 0.019798 9 C 0.019870 12 C -0.038390 14 C 0.018557 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.072229 2 H 0.005838 3 H -0.007811 4 C -0.162691 5 H 0.022743 6 C 0.062410 7 H 0.011571 8 H -0.004319 9 C 0.062437 10 H 0.011578 11 H -0.004225 12 C -0.162601 13 H 0.022737 14 C 0.072001 15 H 0.005899 16 H -0.007797 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.070256 2 H 0.000000 3 H 0.000000 4 C -0.139947 5 H 0.000000 6 C 0.069663 7 H 0.000000 8 H 0.000000 9 C 0.069790 10 H 0.000000 11 H 0.000000 12 C -0.139864 13 H 0.000000 14 C 0.070103 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 596.3296 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.0020 Z= -0.0002 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9478 YY= -35.6228 ZZ= -36.5943 XY= 0.0111 XZ= 1.9011 YZ= -0.0040 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2262 YY= 3.0988 ZZ= 2.1273 XY= 0.0111 XZ= 1.9011 YZ= -0.0040 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0036 YYY= -0.1927 ZZZ= -0.0002 XYY= 0.0000 XXY= 0.2021 XXZ= -0.0016 XZZ= 0.0009 YZZ= -0.0170 YYZ= 0.0005 XYZ= -0.0458 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -444.3807 YYYY= -307.8015 ZZZZ= -87.1231 XXXY= 0.0825 XXXZ= 13.6060 YYYX= 0.0260 YYYZ= -0.0224 ZZZX= 2.5951 ZZZY= -0.0074 XXYY= -116.7401 XXZZ= -79.1017 YYZZ= -68.7612 XXYZ= -0.0065 YYXZ= 4.1374 ZZXY= 0.0040 N-N= 2.274670783914D+02 E-N=-9.932022856007D+02 KE= 2.311098930545D+02 Exact polarizability: 69.118 0.017 74.580 1.677 -0.005 51.124 Approx polarizability: 64.363 0.022 74.312 4.673 -0.009 46.342 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 --- -756.6275 -0.0009 -0.0006 -0.0006 3.9688 58.3730 Low frequencies --- 71.6696 201.5827 299.9807 ****** 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 -- -756.6275 201.4055 299.9683 Red. masses -- 10.1739 2.3085 6.2878 Frc consts -- 3.4317 0.0552 0.3333 IR Inten -- 0.1640 1.3945 0.0090 Raman Activ -- 1.9833 0.0130 78.7192 Depolar (P) -- 0.2298 0.4104 0.2397 Depolar (U) -- 0.3737 0.5820 0.3867 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.07 -0.06 0.04 0.03 0.16 0.31 0.01 -0.04 2 1 0.04 0.01 0.03 0.01 -0.05 0.33 0.26 0.01 -0.01 3 1 -0.17 -0.04 0.06 0.15 0.20 0.15 0.19 0.01 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.19 0.00 -0.01 5 1 -0.01 0.05 0.00 0.00 -0.22 0.00 0.22 0.00 -0.02 6 6 -0.43 -0.06 0.05 -0.04 0.03 -0.16 0.32 -0.01 -0.04 7 1 -0.05 0.01 -0.02 -0.02 -0.05 -0.33 0.27 -0.01 -0.02 8 1 0.18 -0.04 -0.07 -0.14 0.20 -0.15 0.18 0.00 -0.01 9 6 0.43 -0.06 -0.05 0.04 0.03 0.16 -0.32 -0.01 0.04 10 1 0.05 0.01 0.02 0.02 -0.05 0.33 -0.27 -0.01 0.02 11 1 -0.18 -0.04 0.07 0.14 0.20 0.15 -0.18 0.00 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.19 0.00 0.01 13 1 0.01 0.05 0.00 0.00 -0.22 0.00 -0.22 0.00 0.02 14 6 -0.45 -0.07 0.06 -0.04 0.03 -0.16 -0.31 0.01 0.04 15 1 -0.04 0.01 -0.03 -0.01 -0.05 -0.33 -0.26 0.01 0.01 16 1 0.17 -0.04 -0.06 -0.15 0.20 -0.15 -0.19 0.01 0.01 4 5 6 A A A Frequencies -- 375.1481 406.5058 496.0835 Red. masses -- 4.2952 1.9131 1.8534 Frc consts -- 0.3562 0.1863 0.2687 IR Inten -- 0.0364 4.9284 0.0005 Raman Activ -- 25.7880 0.0150 8.5866 Depolar (P) -- 0.7500 0.7500 0.7485 Depolar (U) -- 0.8571 0.8571 0.8561 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.16 -0.03 -0.07 0.03 0.05 0.01 -0.09 -0.07 2 1 0.19 0.13 0.03 0.02 -0.01 0.07 -0.04 0.03 -0.28 3 1 0.24 0.21 -0.03 -0.26 0.13 0.09 0.01 -0.35 -0.09 4 6 0.01 0.12 0.00 0.12 0.00 -0.11 -0.03 0.00 0.12 5 1 0.03 0.10 -0.01 0.46 0.00 -0.23 -0.15 0.00 0.15 6 6 -0.20 0.16 0.03 -0.06 -0.03 0.05 0.01 0.09 -0.07 7 1 -0.21 0.13 -0.03 0.04 0.00 0.07 -0.05 -0.03 -0.28 8 1 -0.27 0.21 0.04 -0.26 -0.14 0.09 0.02 0.34 -0.09 9 6 -0.20 -0.16 0.03 -0.06 0.03 0.05 -0.01 0.09 0.07 10 1 -0.21 -0.13 -0.03 0.04 0.00 0.07 0.05 -0.03 0.28 11 1 -0.27 -0.21 0.04 -0.26 0.14 0.09 -0.02 0.34 0.09 12 6 0.01 -0.12 0.00 0.12 0.00 -0.11 0.03 0.00 -0.12 13 1 0.03 -0.10 -0.01 0.46 0.00 -0.23 0.15 0.00 -0.15 14 6 0.19 -0.16 -0.03 -0.07 -0.03 0.05 -0.01 -0.09 0.07 15 1 0.19 -0.13 0.03 0.02 0.01 0.07 0.04 0.03 0.28 16 1 0.24 -0.21 -0.03 -0.26 -0.13 0.09 -0.01 -0.35 0.09 7 8 9 A A A Frequencies -- 501.7676 517.6811 840.3284 Red. masses -- 1.6776 2.4174 1.3050 Frc consts -- 0.2489 0.3817 0.5430 IR Inten -- 4.1400 0.0099 43.3200 Raman Activ -- 0.0078 33.8276 0.1439 Depolar (P) -- 0.7488 0.5394 0.6698 Depolar (U) -- 0.8564 0.7008 0.8022 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.08 0.02 -0.05 -0.05 0.07 0.01 -0.01 0.01 2 1 0.01 -0.03 0.28 -0.03 0.02 -0.07 -0.06 0.00 0.03 3 1 0.15 0.33 0.02 -0.16 -0.15 0.08 -0.22 -0.01 0.05 4 6 -0.08 0.00 -0.09 0.20 0.00 0.04 -0.08 0.04 0.00 5 1 -0.23 0.00 -0.03 0.54 0.00 -0.08 0.14 0.06 -0.08 6 6 0.03 -0.08 0.02 -0.06 0.05 0.07 0.03 -0.03 -0.01 7 1 0.01 0.04 0.27 -0.03 -0.02 -0.08 0.55 0.03 -0.18 8 1 0.14 -0.33 0.02 -0.18 0.16 0.09 0.02 0.02 -0.01 9 6 0.03 0.08 0.02 0.06 0.05 -0.07 0.01 0.00 0.02 10 1 0.01 -0.04 0.27 0.03 -0.02 0.08 0.07 0.01 -0.04 11 1 0.14 0.33 0.02 0.18 0.16 -0.09 -0.32 -0.03 0.08 12 6 -0.07 0.00 -0.09 -0.21 0.00 -0.04 -0.10 0.04 0.01 13 1 -0.23 0.00 -0.03 -0.54 0.00 0.08 0.20 0.05 -0.10 14 6 0.04 -0.08 0.02 0.05 -0.05 -0.07 0.04 -0.04 -0.01 15 1 0.01 0.03 0.28 0.03 0.02 0.07 0.58 0.03 -0.19 16 1 0.15 -0.33 0.02 0.16 -0.15 -0.08 0.04 0.02 -0.01 10 11 12 A A A Frequencies -- 840.4678 843.7608 867.5628 Red. masses -- 1.2580 1.3371 1.0883 Frc consts -- 0.5236 0.5609 0.4826 IR Inten -- 36.4884 0.9052 0.0811 Raman Activ -- 0.2282 12.5904 0.4999 Depolar (P) -- 0.6885 0.7053 0.7500 Depolar (U) -- 0.8155 0.8272 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.01 -0.01 -0.02 -0.02 0.02 0.02 0.04 2 1 0.60 -0.03 -0.20 -0.25 -0.01 0.11 0.29 0.07 -0.23 3 1 0.07 -0.02 -0.02 0.20 0.04 -0.05 -0.35 -0.14 0.08 4 6 -0.09 -0.04 0.01 0.10 -0.01 -0.04 -0.01 0.01 0.00 5 1 0.18 -0.06 -0.09 -0.30 -0.02 0.11 0.01 -0.03 -0.01 6 6 0.01 0.00 0.02 -0.01 0.03 -0.02 -0.01 0.02 -0.03 7 1 -0.01 -0.01 -0.01 -0.44 0.00 0.17 -0.22 0.07 0.20 8 1 -0.32 0.03 0.08 0.14 -0.04 -0.04 0.30 -0.13 -0.08 9 6 0.03 0.03 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.03 10 1 0.53 -0.03 -0.17 0.45 0.00 -0.18 -0.22 -0.07 0.20 11 1 0.08 -0.02 -0.03 -0.15 -0.04 0.04 0.30 0.13 -0.08 12 6 -0.06 -0.04 0.00 -0.11 -0.01 0.04 -0.01 -0.01 0.00 13 1 0.10 -0.06 -0.06 0.31 -0.02 -0.11 0.01 0.03 -0.01 14 6 0.01 0.02 0.01 0.01 -0.02 0.02 0.02 -0.02 0.04 15 1 -0.16 0.00 0.07 0.26 -0.01 -0.11 0.29 -0.07 -0.23 16 1 -0.22 0.00 0.05 -0.20 0.04 0.05 -0.35 0.14 0.08 13 14 15 A A A Frequencies -- 964.4880 1081.8551 1083.7876 Red. masses -- 1.1880 1.0963 1.0734 Frc consts -- 0.6511 0.7560 0.7429 IR Inten -- 10.4282 0.0423 0.3206 Raman Activ -- 0.0965 2.3520 0.2458 Depolar (P) -- 0.6597 0.7500 0.7106 Depolar (U) -- 0.7950 0.8571 0.8308 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.07 0.01 0.01 0.04 -0.02 -0.01 -0.03 2 1 -0.19 -0.08 0.18 -0.21 0.17 -0.15 0.21 -0.16 0.13 3 1 0.37 0.16 -0.12 0.18 -0.29 -0.01 -0.22 0.28 0.03 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 5 1 -0.01 0.11 0.00 0.01 -0.25 0.00 -0.01 0.22 0.01 6 6 -0.01 -0.01 0.06 -0.02 0.02 -0.04 0.01 -0.02 0.03 7 1 0.16 -0.07 -0.17 0.21 0.19 0.16 -0.17 -0.18 -0.18 8 1 -0.36 0.16 0.12 -0.16 -0.30 0.01 0.24 0.29 -0.04 9 6 0.01 -0.01 -0.06 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 10 1 -0.16 -0.07 0.17 0.21 -0.19 0.17 0.17 -0.18 0.18 11 1 0.36 0.16 -0.12 -0.16 0.30 0.01 -0.24 0.29 0.04 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 13 1 0.01 0.11 0.00 0.01 0.25 0.00 0.01 0.22 -0.01 14 6 -0.01 -0.01 0.07 0.01 -0.01 0.04 0.02 -0.01 0.03 15 1 0.19 -0.08 -0.19 -0.22 -0.17 -0.15 -0.21 -0.16 -0.13 16 1 -0.37 0.17 0.12 0.18 0.29 -0.01 0.22 0.28 -0.03 16 17 18 A A A Frequencies -- 1098.1622 1108.1182 1125.5094 Red. masses -- 1.5283 1.2929 1.4061 Frc consts -- 1.0859 0.9354 1.0495 IR Inten -- 0.0020 63.1625 0.1083 Raman Activ -- 23.1744 0.0045 34.5835 Depolar (P) -- 0.7308 0.7480 0.1511 Depolar (U) -- 0.8445 0.8558 0.2625 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 -0.02 -0.01 -0.07 -0.01 -0.03 -0.09 0.00 2 1 -0.23 -0.12 0.23 -0.01 -0.17 0.18 0.28 -0.25 0.12 3 1 -0.24 0.09 0.05 0.24 0.07 -0.04 0.30 0.05 -0.05 4 6 -0.09 0.00 0.01 -0.05 0.00 0.02 -0.01 0.00 -0.03 5 1 0.31 0.03 -0.14 0.45 0.01 -0.17 0.10 0.01 -0.07 6 6 0.05 0.07 -0.01 -0.01 0.07 -0.01 -0.03 0.09 0.00 7 1 -0.30 0.09 0.21 -0.05 0.16 0.18 0.24 0.23 0.12 8 1 -0.18 -0.03 0.04 0.27 -0.06 -0.05 0.30 -0.05 -0.05 9 6 -0.05 0.07 0.01 -0.01 -0.07 -0.01 0.03 0.09 0.00 10 1 0.30 0.08 -0.21 -0.05 -0.16 0.18 -0.24 0.23 -0.12 11 1 0.17 -0.03 -0.04 0.27 0.06 -0.05 -0.30 -0.05 0.05 12 6 0.09 0.00 -0.01 -0.05 0.00 0.02 0.01 0.00 0.03 13 1 -0.31 0.03 0.14 0.44 -0.01 -0.17 -0.10 0.01 0.07 14 6 -0.05 -0.07 0.02 -0.01 0.07 -0.01 0.03 -0.09 0.00 15 1 0.23 -0.12 -0.23 -0.01 0.17 0.18 -0.28 -0.25 -0.12 16 1 0.24 0.09 -0.05 0.24 -0.07 -0.04 -0.30 0.05 0.05 19 20 21 A A A Frequencies -- 1139.6380 1169.1848 1182.8896 Red. masses -- 1.5455 1.2487 1.2073 Frc consts -- 1.1826 1.0057 0.9953 IR Inten -- 4.3996 0.6779 0.0263 Raman Activ -- 0.0070 9.5071 10.0342 Depolar (P) -- 0.7432 0.7500 0.3907 Depolar (U) -- 0.8527 0.8571 0.5619 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.02 -0.06 0.01 0.02 -0.01 0.05 -0.03 2 1 -0.32 0.23 -0.07 0.33 -0.06 -0.08 -0.17 0.12 -0.05 3 1 -0.01 -0.02 -0.03 0.29 -0.03 -0.05 0.31 -0.02 -0.09 4 6 -0.04 0.00 0.06 0.00 0.01 0.00 -0.03 0.00 0.04 5 1 0.39 -0.01 -0.09 -0.01 -0.02 0.00 0.42 -0.01 -0.12 6 6 0.04 -0.09 -0.02 0.08 0.02 -0.02 -0.01 -0.05 -0.02 7 1 -0.33 -0.22 -0.06 -0.36 -0.03 0.11 -0.15 -0.10 -0.04 8 1 -0.01 0.02 -0.02 -0.37 -0.03 0.07 0.32 0.01 -0.09 9 6 0.04 0.09 -0.02 0.08 -0.02 -0.02 0.01 -0.05 0.02 10 1 -0.33 0.22 -0.06 -0.35 0.03 0.11 0.16 -0.10 0.04 11 1 -0.01 -0.02 -0.02 -0.37 0.03 0.07 -0.32 0.01 0.09 12 6 -0.04 0.00 0.06 0.00 -0.01 0.00 0.03 0.00 -0.04 13 1 0.39 0.01 -0.09 -0.01 0.02 0.00 -0.42 -0.01 0.12 14 6 0.03 -0.09 -0.02 -0.06 -0.01 0.02 0.01 0.05 0.03 15 1 -0.32 -0.23 -0.07 0.33 0.06 -0.08 0.17 0.11 0.05 16 1 0.00 0.02 -0.03 0.29 0.03 -0.05 -0.32 -0.01 0.09 22 23 24 A A A Frequencies -- 1190.5498 1369.6240 1399.0954 Red. masses -- 1.4438 1.5448 2.0348 Frc consts -- 1.2058 1.7074 2.3467 IR Inten -- 2.0699 2.5518 0.1412 Raman Activ -- 0.4941 0.2930 15.9523 Depolar (P) -- 0.7500 0.3681 0.0970 Depolar (U) -- 0.8571 0.5381 0.1769 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.07 -0.02 -0.01 -0.05 0.07 -0.03 0.00 -0.07 2 1 -0.24 -0.08 0.18 0.11 -0.06 0.00 0.12 -0.09 0.06 3 1 -0.42 0.08 0.08 0.19 -0.26 0.04 -0.09 0.35 -0.04 4 6 -0.04 0.00 0.00 -0.01 0.10 -0.03 0.06 0.02 0.15 5 1 -0.04 0.01 0.00 0.00 0.54 -0.03 0.04 0.14 0.17 6 6 0.06 0.06 -0.02 0.02 -0.05 -0.04 -0.03 -0.03 -0.10 7 1 -0.15 0.10 0.16 -0.15 -0.11 -0.05 0.06 0.06 0.05 8 1 -0.35 -0.07 0.07 -0.14 -0.11 -0.02 -0.15 -0.45 -0.05 9 6 0.06 -0.06 -0.02 -0.02 -0.05 0.04 0.03 -0.03 0.10 10 1 -0.15 -0.10 0.16 0.15 -0.11 0.05 -0.06 0.06 -0.05 11 1 -0.35 0.07 0.07 0.14 -0.11 0.02 0.15 -0.45 0.05 12 6 -0.04 0.00 0.00 0.01 0.10 0.03 -0.06 0.02 -0.16 13 1 -0.05 -0.01 0.00 0.01 0.53 0.03 -0.04 0.14 -0.18 14 6 0.08 0.07 -0.02 0.01 -0.05 -0.07 0.03 0.00 0.07 15 1 -0.23 0.08 0.18 -0.11 -0.06 0.00 -0.12 -0.10 -0.06 16 1 -0.42 -0.08 0.08 -0.19 -0.25 -0.04 0.09 0.36 0.04 25 26 27 A A A Frequencies -- 1408.5361 1421.6640 1580.8976 Red. masses -- 1.9240 1.4061 1.3690 Frc consts -- 2.2490 1.6744 2.0158 IR Inten -- 2.1934 0.4163 8.5406 Raman Activ -- 7.5570 33.8311 0.1048 Depolar (P) -- 0.7500 0.7500 0.0770 Depolar (U) -- 0.8571 0.8571 0.1429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.05 -0.10 0.01 -0.03 0.02 -0.02 -0.01 -0.03 2 1 0.15 -0.05 0.00 0.03 -0.05 0.05 0.11 -0.19 0.22 3 1 -0.12 0.45 -0.07 0.03 -0.05 0.02 0.00 -0.15 -0.03 4 6 0.06 -0.04 0.14 0.02 0.06 0.05 0.00 0.12 0.00 5 1 0.03 -0.29 0.16 0.01 0.59 0.06 0.00 -0.48 0.00 6 6 -0.02 0.00 -0.05 -0.03 -0.05 -0.08 0.02 -0.01 0.02 7 1 0.13 0.09 0.05 0.06 -0.02 -0.04 -0.11 -0.19 -0.23 8 1 -0.06 -0.27 -0.03 -0.09 -0.32 -0.06 -0.01 -0.17 0.03 9 6 -0.02 0.00 -0.05 -0.03 0.05 -0.08 -0.02 -0.01 -0.02 10 1 0.13 -0.09 0.05 0.06 0.02 -0.04 0.11 -0.19 0.23 11 1 -0.06 0.26 -0.02 -0.09 0.31 -0.06 0.01 -0.17 -0.03 12 6 0.06 0.04 0.14 0.02 -0.06 0.05 0.00 0.12 0.00 13 1 0.03 0.29 0.16 0.01 -0.59 0.06 0.00 -0.48 0.00 14 6 -0.05 -0.05 -0.10 0.01 0.03 0.02 0.02 -0.01 0.03 15 1 0.15 0.05 0.00 0.03 0.05 0.05 -0.11 -0.18 -0.22 16 1 -0.12 -0.45 -0.07 0.03 0.05 0.02 0.00 -0.15 0.03 28 29 30 A A A Frequencies -- 1604.5460 1676.1376 1679.8443 Red. masses -- 1.2115 1.3888 1.2462 Frc consts -- 1.8378 2.2988 2.0720 IR Inten -- 0.0126 0.0006 9.4320 Raman Activ -- 28.8338 4.3016 0.1039 Depolar (P) -- 0.7500 0.7311 0.7500 Depolar (U) -- 0.8571 0.8447 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.09 -0.04 0.01 -0.06 0.04 2 1 -0.07 0.19 -0.29 0.03 -0.15 0.41 -0.07 0.16 -0.34 3 1 0.06 0.26 0.02 -0.11 -0.46 -0.05 0.06 0.35 0.05 4 6 0.00 -0.09 0.00 0.01 -0.08 0.01 -0.02 0.01 -0.02 5 1 0.00 0.28 0.00 0.01 0.20 0.02 -0.01 -0.02 -0.03 6 6 0.00 -0.01 -0.02 -0.02 0.03 0.00 0.01 0.05 0.03 7 1 0.08 0.20 0.30 0.04 0.02 -0.05 -0.07 -0.15 -0.31 8 1 -0.06 0.28 -0.02 0.05 -0.10 0.00 0.05 -0.31 0.05 9 6 0.00 0.01 -0.02 0.02 0.03 0.00 0.01 -0.05 0.03 10 1 0.08 -0.20 0.30 -0.04 0.02 0.04 -0.07 0.15 -0.30 11 1 -0.06 -0.28 -0.02 -0.05 -0.10 0.00 0.05 0.30 0.05 12 6 0.00 0.09 0.00 -0.01 -0.08 -0.01 -0.02 -0.01 -0.02 13 1 0.00 -0.28 0.00 -0.01 0.20 -0.02 -0.01 0.02 -0.03 14 6 0.00 0.01 0.02 0.00 0.09 0.04 0.01 0.06 0.04 15 1 -0.07 -0.19 -0.29 -0.03 -0.15 -0.42 -0.07 -0.15 -0.33 16 1 0.06 -0.26 0.02 0.11 -0.47 0.05 0.06 -0.34 0.05 31 32 33 A A A Frequencies -- 1683.1381 1751.3145 3308.4609 Red. masses -- 1.3275 2.7799 1.0757 Frc consts -- 2.2158 5.0236 6.9377 IR Inten -- 0.0034 0.0309 22.8266 Raman Activ -- 10.1372 42.9735 0.2819 Depolar (P) -- 0.7347 0.7500 0.7439 Depolar (U) -- 0.8471 0.8571 0.8532 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.02 0.02 -0.11 0.03 0.00 0.02 0.00 2 1 0.06 -0.10 0.15 -0.01 -0.01 -0.18 -0.07 -0.22 -0.12 3 1 0.00 -0.11 -0.03 0.03 0.28 0.06 0.02 0.00 0.12 4 6 0.02 0.05 0.02 0.00 0.22 0.01 -0.02 0.00 -0.04 5 1 0.01 -0.12 0.03 0.00 -0.36 0.01 0.19 0.00 0.53 6 6 0.00 -0.09 -0.05 -0.02 -0.13 -0.04 0.00 -0.02 0.00 7 1 0.05 0.17 0.42 0.03 0.01 0.23 -0.06 0.19 -0.10 8 1 -0.09 0.45 -0.06 -0.04 0.33 -0.08 0.02 0.00 0.09 9 6 0.00 -0.09 0.05 -0.02 0.13 -0.04 0.00 0.02 0.00 10 1 -0.05 0.17 -0.42 0.03 -0.01 0.23 -0.06 -0.20 -0.11 11 1 0.10 0.45 0.06 -0.04 -0.33 -0.08 0.02 0.00 0.09 12 6 -0.02 0.05 -0.02 0.00 -0.22 0.01 -0.02 0.00 -0.05 13 1 -0.01 -0.12 -0.03 0.01 0.36 0.01 0.21 0.00 0.58 14 6 0.02 0.02 0.02 0.02 0.11 0.03 0.00 -0.02 0.00 15 1 -0.06 -0.10 -0.15 -0.01 0.01 -0.18 -0.07 0.23 -0.13 16 1 0.00 -0.12 0.03 0.03 -0.28 0.06 0.02 0.00 0.14 34 35 36 A A A Frequencies -- 3309.5652 3316.2484 3320.0808 Red. masses -- 1.0782 1.0595 1.0565 Frc consts -- 6.9578 6.8651 6.8612 IR Inten -- 0.1379 2.1363 32.2890 Raman Activ -- 92.7990 34.9946 14.9479 Depolar (P) -- 0.7499 0.7457 0.0803 Depolar (U) -- 0.8571 0.8543 0.1486 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.00 -0.03 0.02 0.00 0.03 -0.02 2 1 -0.06 -0.20 -0.11 0.10 0.33 0.18 -0.11 -0.35 -0.19 3 1 0.02 0.00 0.11 -0.06 0.02 -0.36 0.07 -0.02 0.39 4 6 -0.02 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.01 5 1 0.22 0.00 0.60 0.03 0.00 0.09 -0.02 0.00 -0.06 6 6 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 7 1 -0.05 0.18 -0.10 -0.08 0.26 -0.14 0.09 -0.29 0.15 8 1 0.02 0.00 0.08 0.05 0.01 0.25 -0.05 -0.01 -0.29 9 6 0.00 -0.01 0.00 0.00 0.03 -0.01 0.00 0.02 -0.01 10 1 0.05 0.16 0.09 -0.08 -0.28 -0.15 -0.07 -0.24 -0.13 11 1 -0.02 0.00 -0.07 0.05 -0.01 0.26 0.05 -0.01 0.24 12 6 0.02 0.00 0.05 0.00 -0.01 -0.01 0.00 0.00 -0.01 13 1 -0.20 0.00 -0.56 0.04 0.00 0.11 0.03 0.00 0.09 14 6 0.00 0.02 0.00 0.00 0.04 0.02 0.00 0.03 0.02 15 1 0.06 -0.19 0.10 0.11 -0.36 0.19 0.11 -0.33 0.18 16 1 -0.02 0.00 -0.11 -0.07 -0.02 -0.40 -0.07 -0.02 -0.39 37 38 39 A A A Frequencies -- 3323.6077 3327.9960 3394.6874 Red. masses -- 1.0708 1.0677 1.1160 Frc consts -- 6.9690 6.9672 7.5771 IR Inten -- 30.1820 1.0581 5.7163 Raman Activ -- 1.5088 355.7844 12.3378 Depolar (P) -- 0.7483 0.0774 0.6439 Depolar (U) -- 0.8561 0.1437 0.7834 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.01 -0.01 -0.03 -0.05 2 1 0.06 0.19 0.10 0.06 0.20 0.10 0.11 0.34 0.17 3 1 -0.05 0.01 -0.26 -0.05 0.01 -0.27 0.07 -0.03 0.42 4 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.11 0.00 0.32 0.10 0.00 0.28 0.01 0.00 0.03 6 6 0.00 0.03 0.02 0.00 0.03 0.02 0.01 -0.01 0.03 7 1 0.09 -0.30 0.16 0.09 -0.32 0.17 -0.06 0.19 -0.09 8 1 -0.07 -0.02 -0.36 -0.07 -0.02 -0.38 -0.04 -0.02 -0.24 9 6 0.00 -0.03 0.02 0.00 0.03 -0.02 -0.01 -0.01 -0.03 10 1 0.10 0.33 0.18 -0.10 -0.32 -0.17 0.06 0.20 0.10 11 1 -0.08 0.02 -0.38 0.08 -0.02 0.38 0.05 -0.02 0.25 12 6 -0.01 0.00 -0.03 0.01 0.00 0.02 0.00 0.00 0.00 13 1 0.11 0.00 0.31 -0.10 0.00 -0.27 -0.01 0.00 -0.04 14 6 0.00 0.02 0.01 0.00 -0.02 -0.01 0.02 -0.03 0.06 15 1 0.05 -0.16 0.09 -0.06 0.19 -0.10 -0.12 0.39 -0.19 16 1 -0.04 -0.01 -0.23 0.05 0.01 0.26 -0.08 -0.03 -0.46 40 41 42 A A A Frequencies -- 3398.5896 3400.4953 3403.8876 Red. masses -- 1.1147 1.1159 1.1139 Frc consts -- 7.5861 7.6023 7.6044 IR Inten -- 4.1077 0.4828 34.7736 Raman Activ -- 92.9040 119.9738 10.1138 Depolar (P) -- 0.7496 0.6744 0.7499 Depolar (U) -- 0.8569 0.8055 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.05 0.01 0.02 0.03 -0.01 -0.01 -0.03 2 1 -0.11 -0.37 -0.18 -0.06 -0.22 -0.11 0.05 0.18 0.09 3 1 -0.08 0.03 -0.47 -0.05 0.02 -0.26 0.04 -0.02 0.23 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 5 1 -0.01 0.00 -0.04 -0.04 0.00 -0.11 0.04 0.00 0.12 6 6 -0.01 0.02 -0.03 0.01 -0.03 0.05 -0.02 0.03 -0.05 7 1 0.06 -0.21 0.11 -0.10 0.34 -0.17 0.10 -0.35 0.18 8 1 0.05 0.02 0.27 -0.08 -0.03 -0.42 0.09 0.03 0.46 9 6 -0.01 -0.01 -0.02 -0.02 -0.03 -0.05 -0.02 -0.03 -0.05 10 1 0.04 0.15 0.07 0.11 0.37 0.18 0.10 0.35 0.18 11 1 0.03 -0.01 0.19 0.09 -0.04 0.46 0.09 -0.03 0.46 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 13 1 -0.02 0.00 -0.05 0.04 0.00 0.11 0.04 0.00 0.12 14 6 0.02 -0.03 0.05 -0.01 0.01 -0.02 -0.01 0.01 -0.02 15 1 -0.11 0.36 -0.18 0.05 -0.17 0.09 0.05 -0.17 0.08 16 1 -0.07 -0.03 -0.45 0.04 0.02 0.20 0.04 0.02 0.22 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 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 -- 395.81933 495.56415 777.53441 X 0.99993 0.00043 0.01154 Y -0.00043 1.00000 -0.00002 Z -0.01154 0.00002 0.99993 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21882 0.17478 0.11140 Rotational constants (GHZ): 4.55951 3.64179 2.32111 1 imaginary frequencies ignored. Zero-point vibrational energy 397239.6 (Joules/Mol) 94.94255 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 289.78 431.59 539.75 584.87 713.75 (Kelvin) 721.93 744.83 1209.04 1209.24 1213.98 1248.23 1387.68 1556.55 1559.33 1580.01 1594.33 1619.35 1639.68 1682.19 1701.91 1712.93 1970.58 2012.98 2026.57 2045.45 2274.56 2308.58 2411.59 2416.92 2421.66 2519.75 4760.13 4761.72 4771.34 4776.85 4781.92 4788.24 4884.19 4889.81 4892.55 4897.43 Zero-point correction= 0.151301 (Hartree/Particle) Thermal correction to Energy= 0.156961 Thermal correction to Enthalpy= 0.157906 Thermal correction to Gibbs Free Energy= 0.122494 Sum of electronic and zero-point Energies= -231.463459 Sum of electronic and thermal Energies= -231.457798 Sum of electronic and thermal Enthalpies= -231.456854 Sum of electronic and thermal Free Energies= -231.492266 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.495 21.872 74.530 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.525 Vibrational 96.717 15.910 8.876 Vibration 1 0.638 1.838 2.120 Vibration 2 0.693 1.674 1.417 Vibration 3 0.746 1.523 1.059 Vibration 4 0.771 1.456 0.939 Vibration 5 0.852 1.259 0.668 Vibration 6 0.857 1.246 0.654 Vibration 7 0.873 1.211 0.615 Q Log10(Q) Ln(Q) Total Bot 0.453822D-56 -56.343115 -129.734816 Total V=0 0.177899D+14 13.250173 30.509652 Vib (Bot) 0.111067D-68 -68.954417 -158.773412 Vib (Bot) 1 0.989486D+00 -0.004590 -0.010570 Vib (Bot) 2 0.634001D+00 -0.197910 -0.455705 Vib (Bot) 3 0.483586D+00 -0.315526 -0.726525 Vib (Bot) 4 0.436362D+00 -0.360153 -0.829284 Vib (Bot) 5 0.332451D+00 -0.478272 -1.101262 Vib (Bot) 6 0.327034D+00 -0.485407 -1.117691 Vib (Bot) 7 0.312464D+00 -0.505200 -1.163266 Vib (V=0) 0.435383D+01 0.638871 1.471056 Vib (V=0) 1 0.160864D+01 0.206459 0.475389 Vib (V=0) 2 0.130744D+01 0.116421 0.268070 Vib (V=0) 3 0.119560D+01 0.077585 0.178646 Vib (V=0) 4 0.116364D+01 0.065817 0.151549 Vib (V=0) 5 0.110044D+01 0.041565 0.095707 Vib (V=0) 6 0.109745D+01 0.040386 0.092993 Vib (V=0) 7 0.108960D+01 0.037269 0.085815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.139799D+06 5.145505 11.847962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002816323 -0.003685896 -0.014299021 2 1 0.000009110 0.000012111 -0.000013915 3 1 -0.000036148 -0.000020483 0.000008796 4 6 -0.000083196 0.000006883 0.000050409 5 1 0.000003448 -0.000001452 -0.000009132 6 6 0.001633618 -0.002139223 -0.008240104 7 1 -0.000012340 -0.000015180 -0.000005671 8 1 -0.000017250 0.000014107 -0.000025756 9 6 -0.001575894 0.002109319 0.008365875 10 1 -0.000001367 0.000005587 0.000001189 11 1 0.000044869 -0.000005355 -0.000015123 12 6 -0.000021854 0.000007257 -0.000112042 13 1 -0.000009474 0.000005047 0.000006267 14 6 -0.002739551 0.003765387 0.014301446 15 1 -0.000000511 -0.000003464 -0.000012908 16 1 -0.000009782 -0.000054646 -0.000000310 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301446 RMS 0.003548154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007370757 RMS 0.001220111 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00488 0.01097 0.01326 0.01624 0.01671 Eigenvalues --- 0.01717 0.01848 0.02265 0.02716 0.02908 Eigenvalues --- 0.02943 0.03171 0.03340 0.04188 0.05490 Eigenvalues --- 0.06725 0.07096 0.07901 0.09061 0.09387 Eigenvalues --- 0.09609 0.10347 0.14363 0.14852 0.15056 Eigenvalues --- 0.18660 0.31015 0.31490 0.32958 0.38394 Eigenvalues --- 0.38633 0.38962 0.39701 0.39784 0.39887 Eigenvalues --- 0.39952 0.41758 0.45764 0.52344 0.57047 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Angle between quadratic step and forces= 46.72 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023898 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 0.00001 0.00000 0.00001 0.00001 2.03005 R2 2.02774 0.00033 0.00000 0.00007 0.00007 2.02780 R3 2.61784 0.00016 0.00000 0.00019 0.00019 2.61803 R4 4.15740 -0.00737 0.00000 0.00000 0.00000 4.15740 R5 4.76232 -0.00327 0.00000 0.00026 0.00026 4.76258 R6 4.76234 -0.00325 0.00000 0.00026 0.00026 4.76259 R7 2.03333 0.00000 0.00000 0.00000 0.00000 2.03334 R8 2.60150 -0.00015 0.00000 -0.00013 -0.00013 2.60138 R9 2.02971 0.00000 0.00000 0.00001 0.00001 2.02972 R10 2.02702 0.00006 0.00000 -0.00005 -0.00005 2.02697 R11 4.20013 -0.00477 0.00000 0.00000 0.00000 4.20013 R12 4.76293 -0.00196 0.00000 0.00014 0.00014 4.76307 R13 4.76370 -0.00197 0.00000 -0.00063 -0.00063 4.76307 R14 2.02974 0.00000 0.00000 -0.00001 -0.00001 2.02972 R15 2.02696 0.00007 0.00000 0.00002 0.00002 2.02698 R16 2.60153 -0.00017 0.00000 -0.00016 -0.00016 2.60138 R17 2.03335 0.00000 0.00000 -0.00001 -0.00001 2.03334 R18 2.61787 0.00013 0.00000 0.00016 0.00016 2.61803 R19 2.03004 0.00000 0.00000 0.00001 0.00001 2.03005 R20 2.02792 0.00027 0.00000 -0.00012 -0.00012 2.02780 A1 2.00611 -0.00005 0.00000 0.00020 0.00020 2.00631 A2 2.09285 -0.00004 0.00000 0.00001 0.00001 2.09286 A3 1.48854 -0.00068 0.00000 -0.00005 -0.00005 1.48849 A4 2.08794 -0.00039 0.00000 -0.00035 -0.00035 2.08759 A5 2.08179 0.00218 0.00000 0.00009 0.00009 2.08188 A6 1.55300 -0.00045 0.00000 0.00027 0.00027 1.55328 A7 1.05609 -0.00218 0.00000 -0.00011 -0.00011 1.05598 A8 2.05968 -0.00009 0.00000 -0.00003 -0.00003 2.05965 A9 2.13030 0.00017 0.00000 -0.00004 -0.00004 2.13026 A10 2.06264 -0.00005 0.00000 -0.00001 -0.00001 2.06263 A11 2.09859 0.00015 0.00000 0.00015 0.00015 2.09874 A12 2.09426 -0.00025 0.00000 0.00021 0.00021 2.09447 A13 1.54797 -0.00071 0.00000 -0.00026 -0.00026 1.54771 A14 2.01012 -0.00007 0.00000 -0.00017 -0.00017 2.00995 A15 1.47884 -0.00027 0.00000 0.00016 0.00016 1.47901 A16 2.06126 0.00148 0.00000 -0.00033 -0.00033 2.06093 A17 1.07658 -0.00147 0.00000 0.00028 0.00028 1.07686 A18 1.47910 -0.00030 0.00000 -0.00009 -0.00009 1.47901 A19 2.06077 0.00148 0.00000 0.00016 0.00016 2.06093 A20 1.54732 -0.00065 0.00000 0.00039 0.00039 1.54771 A21 2.00986 -0.00004 0.00000 0.00009 0.00009 2.00995 A22 2.09853 0.00015 0.00000 0.00022 0.00022 2.09874 A23 2.09493 -0.00030 0.00000 -0.00047 -0.00047 2.09446 A24 1.07692 -0.00148 0.00000 -0.00006 -0.00006 1.07686 A25 2.06255 -0.00005 0.00000 0.00008 0.00008 2.06263 A26 2.13052 0.00016 0.00000 -0.00026 -0.00026 2.13026 A27 2.05959 -0.00007 0.00000 0.00006 0.00006 2.05965 A28 1.55329 -0.00047 0.00000 -0.00002 -0.00002 1.55328 A29 1.48815 -0.00066 0.00000 0.00035 0.00035 1.48850 A30 2.08168 0.00219 0.00000 0.00019 0.00019 2.08187 A31 2.09291 -0.00005 0.00000 -0.00006 -0.00006 2.09286 A32 2.08775 -0.00038 0.00000 -0.00016 -0.00016 2.08759 A33 2.00633 -0.00006 0.00000 -0.00002 -0.00002 2.00631 A34 1.05611 -0.00217 0.00000 -0.00012 -0.00012 1.05599 D1 -1.78875 -0.00031 0.00000 0.00005 0.00005 -1.78871 D2 1.81025 0.00076 0.00000 0.00034 0.00034 1.81060 D3 -0.06044 0.00001 0.00000 0.00016 0.00016 -0.06028 D4 0.25729 0.00008 0.00000 0.00023 0.00023 0.25752 D5 3.13088 0.00021 0.00000 -0.00016 -0.00016 3.13071 D6 2.91866 -0.00106 0.00000 -0.00004 -0.00004 2.91862 D7 -0.49094 -0.00093 0.00000 -0.00043 -0.00043 -0.49137 D8 -1.20827 0.00112 0.00000 0.00012 0.00012 -1.20814 D9 1.66531 0.00125 0.00000 -0.00027 -0.00027 1.66505 D10 2.16747 -0.00019 0.00000 -0.00015 -0.00015 2.16732 D11 0.14234 -0.00013 0.00000 -0.00037 -0.00037 0.14196 D12 -2.01913 -0.00014 0.00000 -0.00016 -0.00016 -2.01929 D13 -2.01906 -0.00015 0.00000 -0.00023 -0.00023 -2.01929 D14 2.16747 -0.00019 0.00000 -0.00015 -0.00015 2.16732 D15 0.14233 -0.00013 0.00000 -0.00037 -0.00037 0.14196 D16 -3.11099 0.00002 0.00000 0.00045 0.00045 -3.11054 D17 0.47027 0.00049 0.00000 -0.00003 -0.00003 0.47024 D18 -1.66010 -0.00073 0.00000 0.00047 0.00047 -1.65963 D19 -0.23784 0.00014 0.00000 0.00006 0.00006 -0.23778 D20 -2.93977 0.00061 0.00000 -0.00042 -0.00042 -2.94019 D21 1.21305 -0.00061 0.00000 0.00008 0.00008 1.21312 D22 -1.79220 0.00004 0.00000 0.00025 0.00025 -1.79195 D23 1.76779 0.00043 0.00000 -0.00027 -0.00027 1.76751 D24 0.06064 0.00001 0.00000 -0.00020 -0.00020 0.06044 D25 2.01584 -0.00021 0.00000 0.00045 0.00045 2.01628 D26 -2.16369 0.00005 0.00000 0.00062 0.00062 -2.16307 D27 -0.14289 0.00005 0.00000 0.00047 0.00047 -0.14242 D28 -2.16343 0.00003 0.00000 0.00036 0.00036 -2.16307 D29 -0.14286 0.00005 0.00000 0.00044 0.00044 -0.14242 D30 2.01610 -0.00023 0.00000 0.00018 0.00018 2.01628 D31 0.06062 0.00001 0.00000 -0.00018 -0.00018 0.06044 D32 1.76766 0.00041 0.00000 -0.00015 -0.00015 1.76752 D33 -1.79146 -0.00001 0.00000 -0.00049 -0.00049 -1.79195 D34 1.21347 -0.00062 0.00000 -0.00035 -0.00035 1.21312 D35 -1.65979 -0.00075 0.00000 0.00016 0.00016 -1.65963 D36 -0.23733 0.00012 0.00000 -0.00045 -0.00045 -0.23778 D37 -3.11059 -0.00001 0.00000 0.00005 0.00005 -3.11054 D38 -2.94013 0.00062 0.00000 -0.00006 -0.00006 -2.94019 D39 0.46979 0.00049 0.00000 0.00045 0.00045 0.47024 D40 1.66554 0.00125 0.00000 -0.00050 -0.00050 1.66504 D41 3.13081 0.00021 0.00000 -0.00010 -0.00010 3.13071 D42 -0.49071 -0.00094 0.00000 -0.00065 -0.00065 -0.49137 D43 -1.20816 0.00112 0.00000 0.00001 0.00001 -1.20815 D44 0.25711 0.00008 0.00000 0.00041 0.00041 0.25752 D45 2.91877 -0.00108 0.00000 -0.00015 -0.00015 2.91863 D46 -0.06043 0.00000 0.00000 0.00016 0.00016 -0.06028 D47 1.81044 0.00076 0.00000 0.00015 0.00015 1.81059 D48 -1.78832 -0.00034 0.00000 -0.00038 -0.00038 -1.78871 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.310062D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.073 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.3853 -DE/DX = 0.0002 ! ! R4 R(1,14) 2.2 -DE/DX = -0.0074 ! ! R5 R(1,16) 2.5201 -DE/DX = -0.0033 ! ! R6 R(3,14) 2.5201 -DE/DX = -0.0032 ! ! R7 R(4,5) 1.076 -DE/DX = 0.0 ! ! R8 R(4,6) 1.3767 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.0741 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0727 -DE/DX = 0.0001 ! ! R11 R(6,9) 2.2226 -DE/DX = -0.0048 ! ! R12 R(6,11) 2.5204 -DE/DX = -0.002 ! ! R13 R(8,9) 2.5208 -DE/DX = -0.002 ! ! R14 R(9,10) 1.0741 -DE/DX = 0.0 ! ! R15 R(9,11) 1.0726 -DE/DX = 0.0001 ! ! R16 R(9,12) 1.3767 -DE/DX = -0.0002 ! ! R17 R(12,13) 1.076 -DE/DX = 0.0 ! ! R18 R(12,14) 1.3853 -DE/DX = 0.0001 ! ! R19 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0731 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 114.9414 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.9113 -DE/DX = 0.0 ! ! A3 A(2,1,16) 85.2872 -DE/DX = -0.0007 ! ! A4 A(3,1,4) 119.6302 -DE/DX = -0.0004 ! ! A5 A(3,1,16) 119.2779 -DE/DX = 0.0022 ! ! A6 A(4,1,16) 88.9804 -DE/DX = -0.0005 ! ! A7 A(1,3,14) 60.5096 -DE/DX = -0.0022 ! ! A8 A(1,4,5) 118.0109 -DE/DX = -0.0001 ! ! A9 A(1,4,6) 122.0573 -DE/DX = 0.0002 ! ! A10 A(5,4,6) 118.1808 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.2401 -DE/DX = 0.0001 ! ! A12 A(4,6,8) 119.9921 -DE/DX = -0.0002 ! ! A13 A(4,6,11) 88.6922 -DE/DX = -0.0007 ! ! A14 A(7,6,8) 115.1713 -DE/DX = -0.0001 ! ! A15 A(7,6,11) 84.7315 -DE/DX = -0.0003 ! ! A16 A(8,6,11) 118.1013 -DE/DX = 0.0015 ! ! A17 A(6,8,9) 61.6836 -DE/DX = -0.0015 ! ! A18 A(8,9,10) 84.746 -DE/DX = -0.0003 ! ! A19 A(8,9,11) 118.0737 -DE/DX = 0.0015 ! ! A20 A(8,9,12) 88.655 -DE/DX = -0.0007 ! ! A21 A(10,9,11) 115.1567 -DE/DX = 0.0 ! ! A22 A(10,9,12) 120.2366 -DE/DX = 0.0002 ! ! A23 A(11,9,12) 120.0307 -DE/DX = -0.0003 ! ! A24 A(6,11,9) 61.7032 -DE/DX = -0.0015 ! ! A25 A(9,12,13) 118.1756 -DE/DX = -0.0001 ! ! A26 A(9,12,14) 122.0696 -DE/DX = 0.0002 ! ! A27 A(13,12,14) 118.0056 -DE/DX = -0.0001 ! ! A28 A(3,14,12) 88.9972 -DE/DX = -0.0005 ! ! A29 A(3,14,15) 85.2646 -DE/DX = -0.0007 ! ! A30 A(3,14,16) 119.2717 -DE/DX = 0.0022 ! ! A31 A(12,14,15) 119.9152 -DE/DX = 0.0 ! ! A32 A(12,14,16) 119.6192 -DE/DX = -0.0004 ! ! A33 A(15,14,16) 114.9543 -DE/DX = -0.0001 ! ! A34 A(1,16,14) 60.5105 -DE/DX = -0.0022 ! ! D1 D(2,1,3,14) -102.4881 -DE/DX = -0.0003 ! ! D2 D(4,1,3,14) 103.7198 -DE/DX = 0.0008 ! ! D3 D(16,1,3,14) -3.4632 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 14.7419 -DE/DX = 0.0001 ! ! D5 D(2,1,4,6) 179.3859 -DE/DX = 0.0002 ! ! D6 D(3,1,4,5) 167.227 -DE/DX = -0.0011 ! ! D7 D(3,1,4,6) -28.129 -DE/DX = -0.0009 ! ! D8 D(16,1,4,5) -69.2286 -DE/DX = 0.0011 ! ! D9 D(16,1,4,6) 95.4154 -DE/DX = 0.0013 ! ! D10 D(2,1,16,14) 124.187 -DE/DX = -0.0002 ! ! D11 D(3,1,16,14) 8.1553 -DE/DX = -0.0001 ! ! D12 D(4,1,16,14) -115.6875 -DE/DX = -0.0001 ! ! D13 D(1,3,14,12) -115.6837 -DE/DX = -0.0001 ! ! D14 D(1,3,14,15) 124.1871 -DE/DX = -0.0002 ! ! D15 D(1,3,14,16) 8.1549 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) -178.2463 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 26.9444 -DE/DX = 0.0005 ! ! D18 D(1,4,6,11) -95.1167 -DE/DX = -0.0007 ! ! D19 D(5,4,6,7) -13.6272 -DE/DX = 0.0001 ! ! D20 D(5,4,6,8) -168.4365 -DE/DX = 0.0006 ! ! D21 D(5,4,6,11) 69.5024 -DE/DX = -0.0006 ! ! D22 D(4,6,8,9) -102.6855 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 101.2867 -DE/DX = 0.0004 ! ! D24 D(11,6,8,9) 3.4745 -DE/DX = 0.0 ! ! D25 D(4,6,11,9) 115.499 -DE/DX = -0.0002 ! ! D26 D(7,6,11,9) -123.9704 -DE/DX = 0.0 ! ! D27 D(8,6,11,9) -8.187 -DE/DX = 0.0 ! ! D28 D(6,8,9,10) -123.9554 -DE/DX = 0.0 ! ! D29 D(6,8,9,11) -8.185 -DE/DX = 0.0 ! ! D30 D(6,8,9,12) 115.5142 -DE/DX = -0.0002 ! ! D31 D(8,9,11,6) 3.4731 -DE/DX = 0.0 ! ! D32 D(10,9,11,6) 101.2797 -DE/DX = 0.0004 ! ! D33 D(12,9,11,6) -102.6433 -DE/DX = 0.0 ! ! D34 D(8,9,12,13) 69.5268 -DE/DX = -0.0006 ! ! D35 D(8,9,12,14) -95.099 -DE/DX = -0.0008 ! ! D36 D(10,9,12,13) -13.5981 -DE/DX = 0.0001 ! ! D37 D(10,9,12,14) -178.2239 -DE/DX = 0.0 ! ! D38 D(11,9,12,13) -168.4573 -DE/DX = 0.0006 ! ! D39 D(11,9,12,14) 26.917 -DE/DX = 0.0005 ! ! D40 D(9,12,14,3) 95.4285 -DE/DX = 0.0012 ! ! D41 D(9,12,14,15) 179.3822 -DE/DX = 0.0002 ! ! D42 D(9,12,14,16) -28.1158 -DE/DX = -0.0009 ! ! D43 D(13,12,14,3) -69.2223 -DE/DX = 0.0011 ! ! D44 D(13,12,14,15) 14.7315 -DE/DX = 0.0001 ! ! D45 D(13,12,14,16) 167.2335 -DE/DX = -0.0011 ! ! D46 D(3,14,16,1) -3.4626 -DE/DX = 0.0 ! ! D47 D(12,14,16,1) 103.7304 -DE/DX = 0.0008 ! ! D48 D(15,14,16,1) -102.4634 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-105|Freq|RHF|3-21G|C6H10|SL2810|27-Nov-2012|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card Requ ired||0,1|C,0.2319453183,-1.9322145362,0.4684550319|H,1.140666516,-1.4 047884379,0.6921816711|H,0.2023770647,-2.9484577106,0.8116333977|C,-0. 9509974389,-1.2306711476,0.3025052878|H,-0.8914547197,-0.1654219355,0. 1630005884|C,-2.1380097588,-1.8602586769,0.0028344558|H,-3.0325621919, -1.285034783,-0.1472891842|H,-2.2950805165,-2.878555984,0.301135585|C, -1.7294690331,-2.4128168759,-2.1108765268|H,-2.6423077379,-2.937424022 6,-2.3234392736|H,-1.7048060426,-1.3907322529,-2.435293534|C,-0.554567 6678,-3.1086875502,-1.9359600016|H,-0.6110955112,-4.1740252494,-1.7958 31439|C,0.6368936438,-2.4740057496,-1.624981367|H,1.5315982168,-3.0521 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13,-0.00163362,0.00213922,0.00824010,0.00001234,0.00001518,0.00000567, 0.00001725,-0.00001411,0.00002576,0.00157589,-0.00210932,-0.00836587,0 .00000137,-0.00000559,-0.00000119,-0.00004487,0.00000535,0.00001512,0. 00002185,-0.00000726,0.00011204,0.00000947,-0.00000505,-0.00000627,0.0 0273955,-0.00376539,-0.01430145,0.00000051,0.00000346,0.00001291,0.000 00978,0.00005465,0.00000031|||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 13:50:20 2012.