Entering Link 1 = C:\G09W\l1.exe PID= 1172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_o pt.chk ---------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity ---------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.05556 -0.0837 0.32066 H -0.11371 -1.1561 0.37958 C 1.19892 0.50383 0.41551 H 2.08464 -0.087 0.54295 H 1.31825 1.56987 0.36347 C -1.23984 0.62204 0.15591 H -2.18502 0.12005 0.08922 H -1.24303 1.69409 0.09205 C -0.16775 1.63803 1.6856 H -0.11801 2.71038 1.61874 C 1.0243 0.94159 1.83364 H 1.96688 1.45064 1.88088 H 1.03623 -0.12989 1.90557 C -1.41949 1.04121 1.61704 H -2.31144 1.62495 1.50094 H -1.5301 -0.02535 1.6769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3884 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.4944 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.6274 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.6256 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(6,14) 1.5306 calculate D2E/DX2 analytically ! ! R12 R(6,16) 1.6783 calculate D2E/DX2 analytically ! ! R13 R(8,14) 1.6682 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3884 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.074 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) 117.8392 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8515 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3093 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4161 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1376 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 94.7727 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4463 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 98.3455 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 76.5962 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.4172 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.1311 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 97.2411 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4515 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 94.8254 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 77.4703 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.8392 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.8515 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 124.3093 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 98.3993 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 94.4826 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 76.7026 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 121.4161 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.1376 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4463 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 93.3842 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 98.2419 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 78.0724 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.4172 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 121.1311 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4515 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.028 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9912 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -102.7786 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9705 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -0.0488 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 77.1638 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.0189 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9159 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 100.2124 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9235 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.0265 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -79.73 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -53.7557 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -176.4458 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.3902 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -176.5013 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 60.8087 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.3554 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 67.1433 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -55.5467 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.7107 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 55.2973 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.7221 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -65.8231 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.8485 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.7267 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.7281 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -65.076 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 57.3488 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 173.8035 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -100.5026 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 0.028 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -179.9912 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 79.4398 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 179.9705 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -0.0488 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 101.8129 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 0.0189 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 179.9159 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -78.1295 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -179.9235 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -0.0265 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055561 -0.083704 0.320657 2 1 0 -0.113714 -1.156100 0.379582 3 6 0 1.198925 0.503826 0.415507 4 1 0 2.084644 -0.087004 0.542953 5 1 0 1.318249 1.569869 0.363469 6 6 0 -1.239838 0.622041 0.155913 7 1 0 -2.185018 0.120046 0.089219 8 1 0 -1.243034 1.694090 0.092046 9 6 0 -0.167754 1.638026 1.685596 10 1 0 -0.118014 2.710380 1.618741 11 6 0 1.024297 0.941592 1.833641 12 1 0 1.966878 1.450641 1.880885 13 1 0 1.036227 -0.129891 1.905566 14 6 0 -1.419489 1.041210 1.617044 15 1 0 -2.311442 1.624951 1.500942 16 1 0 -1.530104 -0.025354 1.676898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075587 0.000000 3 C 1.388497 2.116522 0.000000 4 H 2.151721 2.449987 1.072298 0.000000 5 H 2.150230 3.079234 1.073961 1.834340 0.000000 6 C 1.388427 2.116594 2.455388 3.421217 2.735921 7 H 2.151666 2.450135 3.421231 4.298693 3.801326 8 H 2.150095 3.079224 2.735785 3.801192 2.578619 9 C 2.200000 3.084758 2.183425 3.058539 1.990194 10 H 3.081530 4.060197 2.837425 3.719460 2.222459 11 C 2.122839 2.794578 1.494402 1.961689 1.625590 12 H 2.979729 3.657578 1.906185 2.041638 1.654534 13 H 1.925116 2.168893 1.627374 1.719806 2.312311 14 C 2.192339 2.839812 2.930625 3.834774 3.057146 15 H 3.066199 3.717755 3.841584 4.813950 3.804148 16 H 2.004264 2.228851 3.052661 3.788937 3.518941 6 7 8 9 10 6 C 0.000000 7 H 1.072294 0.000000 8 H 1.073954 1.834382 0.000000 9 C 2.126386 2.986978 1.923219 0.000000 10 H 2.785590 3.649901 2.151584 1.075587 0.000000 11 C 2.836052 3.744015 2.956382 1.388497 2.116522 12 H 3.734318 4.713681 3.682764 2.151721 2.449987 13 H 2.967686 3.706482 3.436684 2.150230 3.079234 14 C 1.530647 1.941347 1.668235 1.388427 2.116594 15 H 1.990796 2.067290 1.769538 2.151666 2.450135 16 H 1.678324 1.723595 2.355982 2.150095 3.079224 11 12 13 14 15 11 C 0.000000 12 H 1.072298 0.000000 13 H 1.073961 1.834340 0.000000 14 C 2.455388 3.421217 2.735921 0.000000 15 H 3.421231 4.298693 3.801326 1.072294 0.000000 16 H 2.735785 3.801192 2.578619 1.073954 1.834382 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 -0.068243 1.090029 0.138781 2 1 0 -0.087357 1.792189 0.953332 3 6 0 -1.283222 0.613176 -0.334884 4 1 0 -2.213603 0.931171 0.093009 5 1 0 -1.325889 -0.089563 -1.145889 6 6 0 1.169634 0.719258 -0.369075 7 1 0 2.080691 1.116294 0.033606 8 1 0 1.250123 0.020929 -1.181009 9 6 0 0.072112 -1.087624 -0.140733 10 1 0 0.100115 -1.784043 -0.959942 11 6 0 -1.171782 -0.711303 0.348177 12 1 0 -2.078504 -1.099237 -0.072757 13 1 0 -1.261451 -0.019171 1.164452 14 6 0 1.282008 -0.623253 0.357504 15 1 0 2.217373 -0.944486 -0.056881 16 1 0 1.315460 0.074218 1.173465 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7935426 4.5406765 3.1838140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 256.4812453033 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 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=4687201. SCF Done: E(RHF) = -231.199453865 A.U. after 16 cycles Convg = 0.3214D-08 -V/T = 1.9911 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=4652396. 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= 9.72D-02 1.44D-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= 3.83D-03 1.44D-02. 45 vectors produced by pass 2 Test12= 2.30D-11 1.96D-07 XBig12= 3.09D-05 1.42D-03. 45 vectors produced by pass 3 Test12= 2.30D-11 1.96D-07 XBig12= 2.85D-07 9.65D-05. 45 vectors produced by pass 4 Test12= 2.30D-11 1.96D-07 XBig12= 2.32D-09 7.08D-06. 9 vectors produced by pass 5 Test12= 2.30D-11 1.96D-07 XBig12= 1.45D-11 6.48D-07. Inverted reduced A of dimension 234 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 -- -11.17038 -11.16769 -11.16698 -11.16496 -11.13942 Alpha occ. eigenvalues -- -11.13730 -1.24911 -1.13100 -0.98948 -0.85328 Alpha occ. eigenvalues -- -0.81774 -0.78788 -0.70443 -0.69020 -0.63779 Alpha occ. eigenvalues -- -0.62115 -0.53145 -0.52741 -0.51693 -0.49013 Alpha occ. eigenvalues -- -0.44239 -0.35800 -0.20976 Alpha virt. eigenvalues -- 0.07938 0.24552 0.25792 0.28378 0.31372 Alpha virt. eigenvalues -- 0.32951 0.34316 0.34638 0.35651 0.36290 Alpha virt. eigenvalues -- 0.41018 0.44052 0.45103 0.53654 0.53989 Alpha virt. eigenvalues -- 0.54251 0.61227 0.86914 0.88356 0.92714 Alpha virt. eigenvalues -- 0.95092 0.99287 1.00766 1.01109 1.06201 Alpha virt. eigenvalues -- 1.08988 1.11975 1.18262 1.20533 1.25157 Alpha virt. eigenvalues -- 1.28057 1.28867 1.31568 1.31867 1.34110 Alpha virt. eigenvalues -- 1.36194 1.36893 1.42176 1.42272 1.46497 Alpha virt. eigenvalues -- 1.48807 1.52435 1.64772 1.72878 1.78426 Alpha virt. eigenvalues -- 1.84104 2.08979 2.32045 2.44655 2.60300 Alpha virt. eigenvalues -- 2.80376 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.264707 0.377750 0.408027 -0.052512 -0.023349 0.427613 2 H 0.377750 0.437245 -0.035569 0.000707 0.000939 -0.034720 3 C 0.408027 -0.035569 5.996369 0.401405 0.446971 -0.111142 4 H -0.052512 0.000707 0.401405 0.467369 -0.017740 0.002568 5 H -0.023349 0.000939 0.446971 -0.017740 0.542386 0.003940 6 C 0.427613 -0.034720 -0.111142 0.002568 0.003940 5.985191 7 H -0.053385 0.000798 0.002831 -0.000018 -0.000166 0.389585 8 H -0.023343 0.001015 0.003644 -0.000133 0.001051 0.450184 9 C -0.462425 0.009081 -0.231226 0.016067 -0.072941 -0.257485 10 H 0.009227 -0.000085 0.004233 -0.000225 0.006144 0.004935 11 C -0.260376 0.005144 -0.174479 -0.040869 -0.172885 -0.005719 12 H 0.018503 -0.000301 -0.045064 -0.010495 -0.013713 0.000324 13 H -0.084499 0.005920 -0.172515 -0.010877 0.021628 0.004375 14 C -0.230744 0.004106 0.000061 -0.000014 0.003491 -0.164118 15 H 0.015146 -0.000214 0.000008 0.000001 0.000032 -0.032025 16 H -0.068775 0.005590 0.003325 0.000025 -0.000114 -0.150529 7 8 9 10 11 12 1 C -0.053385 -0.023343 -0.462425 0.009227 -0.260376 0.018503 2 H 0.000798 0.001015 0.009081 -0.000085 0.005144 -0.000301 3 C 0.002831 0.003644 -0.231226 0.004233 -0.174479 -0.045064 4 H -0.000018 -0.000133 0.016067 -0.000225 -0.040869 -0.010495 5 H -0.000166 0.001051 -0.072941 0.006144 -0.172885 -0.013713 6 C 0.389585 0.450184 -0.257485 0.004935 -0.005719 0.000324 7 H 0.467274 -0.018383 0.017139 -0.000288 0.000342 -0.000003 8 H -0.018383 0.530030 -0.085812 0.005787 0.004209 0.000014 9 C 0.017139 -0.085812 6.268608 0.376907 0.408201 -0.052468 10 H -0.000288 0.005787 0.376907 0.436311 -0.035145 0.000816 11 C 0.000342 0.004209 0.408201 -0.035145 6.045925 0.396561 12 H -0.000003 0.000014 -0.052468 0.000816 0.396561 0.473779 13 H 0.000011 -0.000115 -0.022674 0.001017 0.450538 -0.017476 14 C -0.033972 -0.157567 0.427668 -0.035244 -0.110595 0.002705 15 H -0.009978 -0.007832 -0.054042 0.000772 0.002704 -0.000018 16 H -0.010325 0.018211 -0.025349 0.000957 0.003569 -0.000156 13 14 15 16 1 C -0.084499 -0.230744 0.015146 -0.068775 2 H 0.005920 0.004106 -0.000214 0.005590 3 C -0.172515 0.000061 0.000008 0.003325 4 H -0.010877 -0.000014 0.000001 0.000025 5 H 0.021628 0.003491 0.000032 -0.000114 6 C 0.004375 -0.164118 -0.032025 -0.150529 7 H 0.000011 -0.033972 -0.009978 -0.010325 8 H -0.000115 -0.157567 -0.007832 0.018211 9 C -0.022674 0.427668 -0.054042 -0.025349 10 H 0.001017 -0.035244 0.000772 0.000957 11 C 0.450538 -0.110595 0.002704 0.003569 12 H -0.017476 0.002705 -0.000018 -0.000156 13 H 0.541477 0.003968 -0.000136 0.000926 14 C 0.003968 5.948068 0.394243 0.442072 15 H -0.000136 0.394243 0.463144 -0.018145 16 H 0.000926 0.442072 -0.018145 0.521676 Mulliken atomic charges: 1 1 C -0.261565 2 H 0.222593 3 C -0.496879 4 H 0.244741 5 H 0.274328 6 C -0.512978 7 H 0.248539 8 H 0.279039 9 C -0.259248 10 H 0.223882 11 C -0.517125 12 H 0.246991 13 H 0.278434 14 C -0.494130 15 H 0.246339 16 H 0.277042 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038973 3 C 0.022190 6 C 0.014599 9 C -0.035366 11 C 0.008299 14 C 0.029250 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.327132 2 H 0.451213 3 C -0.812920 4 H 0.507272 5 H 0.241088 6 C -0.818454 7 H 0.500237 8 H 0.252086 9 C -0.317754 10 H 0.451288 11 C -0.805280 12 H 0.490518 13 H 0.244669 14 C -0.826378 15 H 0.512843 16 H 0.256703 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.124081 2 H 0.000000 3 C -0.064561 4 H 0.000000 5 H 0.000000 6 C -0.066131 7 H 0.000000 8 H 0.000000 9 C 0.133535 10 H 0.000000 11 C -0.070093 12 H 0.000000 13 H 0.000000 14 C -0.056832 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 472.8836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0854 Y= -0.0230 Z= 0.0087 Tot= 0.0889 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8389 YY= -44.6193 ZZ= -41.4476 XY= 0.3987 XZ= -0.1960 YZ= 6.3899 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1297 YY= -4.6507 ZZ= -1.4790 XY= 0.3987 XZ= -0.1960 YZ= 6.3899 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4087 YYY= 0.0020 ZZZ= 0.0676 XYY= 0.2022 XXY= 0.0248 XXZ= 0.0699 XZZ= 0.1215 YZZ= -0.0305 YYZ= -0.0215 XYZ= -0.1965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.6669 YYYY= -244.4350 ZZZZ= -95.7361 XXXY= 1.5123 XXXZ= -1.5361 YYYX= 0.8053 YYYZ= 15.7106 ZZZX= -0.3876 ZZZY= 12.6888 XXYY= -94.1373 XXZZ= -76.3643 YYZZ= -53.1940 XXYZ= 11.9318 YYXZ= 0.3233 ZZXY= -0.1488 N-N= 2.564812453033D+02 E-N=-1.051635616965D+03 KE= 2.332839126907D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 59.547 -1.276 69.990 -0.377 10.922 37.001 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 0.005519614 -0.099363895 -0.177554488 2 1 0.000201830 -0.003315754 -0.005145692 3 6 0.011636040 0.014515762 -0.113787884 4 1 0.002974296 -0.004608315 -0.034520194 5 1 0.024726450 -0.011954428 -0.110963445 6 6 0.009441998 0.012972260 -0.096721769 7 1 0.004519407 -0.006137199 -0.037997474 8 1 -0.004768896 -0.012326991 -0.108388018 9 6 -0.013958709 0.099289411 0.177534791 10 1 -0.000497339 0.003359729 0.004858438 11 6 -0.007489805 -0.015488617 0.114412382 12 1 -0.004278027 0.007112088 0.044615389 13 1 0.003467625 0.012553461 0.116072729 14 6 -0.006557980 -0.013460034 0.097648085 15 1 -0.001995722 0.004265135 0.030405615 16 1 -0.022940782 0.012587389 0.099531536 ------------------------------------------------------------------- Cartesian Forces: Max 0.177554488 RMS 0.061927188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.204938579 RMS 0.042598677 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04622 -0.01075 0.00333 0.01328 0.01415 Eigenvalues --- 0.02810 0.02897 0.02964 0.04003 0.04266 Eigenvalues --- 0.05339 0.05674 0.06088 0.06400 0.06557 Eigenvalues --- 0.07062 0.07531 0.07684 0.08301 0.08732 Eigenvalues --- 0.12298 0.14687 0.14774 0.15085 0.18356 Eigenvalues --- 0.19783 0.31188 0.32000 0.33560 0.35831 Eigenvalues --- 0.36408 0.38973 0.39090 0.39228 0.39365 Eigenvalues --- 0.39378 0.39572 0.40207 0.45081 0.46740 Eigenvalues --- 0.53133 0.565241000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 D7 D35 1 0.37024 -0.31232 0.19817 0.19059 0.18624 A27 D32 D38 A15 D41 1 -0.18080 0.18043 0.17734 -0.17499 0.17155 RFO step: Lambda0=8.394629494D-04 Lambda=-2.67403162D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.293 Iteration 1 RMS(Cart)= 0.03176494 RMS(Int)= 0.00066759 Iteration 2 RMS(Cart)= 0.00060510 RMS(Int)= 0.00021321 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00021321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03256 0.00301 0.00000 0.00094 0.00094 2.03351 R2 2.62388 0.03871 0.00000 -0.01078 -0.01093 2.61294 R3 2.62375 0.02934 0.00000 -0.00371 -0.00376 2.61999 R4 2.02635 0.00089 0.00000 -0.00161 -0.00161 2.02474 R5 2.02949 -0.04883 0.00000 -0.01574 -0.01584 2.01365 R6 2.82401 0.20494 0.00000 0.09875 0.09854 2.92255 R7 3.07529 0.10182 0.00000 0.07471 0.07479 3.15008 R8 3.07192 0.10075 0.00000 0.04909 0.04933 3.12125 R9 2.02634 0.00125 0.00000 -0.00079 -0.00079 2.02555 R10 2.02948 -0.04670 0.00000 -0.01527 -0.01532 2.01416 R11 2.89250 0.18899 0.00000 0.07165 0.07165 2.96416 R12 3.17157 0.08836 0.00000 0.06914 0.06897 3.24054 R13 3.15251 0.09188 0.00000 0.04533 0.04545 3.19796 R14 2.03256 0.00302 0.00000 -0.00208 -0.00208 2.03048 R15 2.62388 0.03410 0.00000 0.00458 0.00463 2.62851 R16 2.62375 0.03262 0.00000 0.01578 0.01594 2.63968 R17 2.02635 0.00158 0.00000 0.00046 0.00046 2.02681 R18 2.02949 -0.05040 0.00000 -0.01148 -0.01152 2.01798 R19 2.02634 0.00069 0.00000 0.00123 0.00123 2.02757 R20 2.02948 -0.04448 0.00000 -0.01046 -0.01038 2.01910 A1 2.05668 0.01219 0.00000 -0.00611 -0.00628 2.05040 A2 2.05690 0.01183 0.00000 -0.00391 -0.00408 2.05281 A3 2.16961 -0.02404 0.00000 0.00997 0.00925 2.17886 A4 2.11911 -0.01456 0.00000 0.00146 0.00155 2.12066 A5 2.11425 0.01515 0.00000 -0.00698 -0.00709 2.10716 A6 1.65409 0.03707 0.00000 0.00132 0.00159 1.65569 A7 2.04982 -0.00060 0.00000 0.00553 0.00552 2.05534 A8 1.71645 0.02333 0.00000 0.00319 0.00305 1.71951 A9 1.33686 -0.01896 0.00000 -0.01075 -0.01097 1.32588 A10 2.11913 -0.01578 0.00000 -0.00108 -0.00107 2.11806 A11 2.11414 0.01779 0.00000 -0.01036 -0.01039 2.10375 A12 1.69718 0.01940 0.00000 -0.00608 -0.00588 1.69130 A13 2.04992 -0.00194 0.00000 0.01146 0.01143 2.06135 A14 1.65502 0.03957 0.00000 0.01669 0.01664 1.67166 A15 1.35211 -0.01890 0.00000 -0.00199 -0.00220 1.34991 A16 2.05668 0.01201 0.00000 0.01416 0.01419 2.07088 A17 2.05690 0.01159 0.00000 0.01324 0.01328 2.07017 A18 2.16961 -0.02362 0.00000 -0.02739 -0.02749 2.14211 A19 1.71739 0.01502 0.00000 0.02256 0.02288 1.74027 A20 1.64903 0.04491 0.00000 0.01644 0.01627 1.66530 A21 1.33871 -0.01800 0.00000 0.00230 0.00196 1.34067 A22 2.11911 -0.01560 0.00000 -0.00876 -0.00914 2.10997 A23 2.11425 0.01659 0.00000 0.02145 0.02109 2.13534 A24 2.04982 -0.00100 0.00000 -0.01271 -0.01294 2.03688 A25 1.62986 0.04143 0.00000 0.03646 0.03667 1.66653 A26 1.71465 0.02024 0.00000 0.01251 0.01254 1.72718 A27 1.36262 -0.02150 0.00000 0.00993 0.00956 1.37218 A28 2.11913 -0.01458 0.00000 -0.01281 -0.01357 2.10556 A29 2.11414 0.01584 0.00000 0.02058 0.01985 2.13399 A30 2.04992 -0.00119 0.00000 -0.00767 -0.00807 2.04184 D1 0.00049 0.03328 0.00000 0.05316 0.05318 0.05367 D2 -3.14144 -0.01453 0.00000 0.05959 0.05964 -3.08180 D3 -1.79382 -0.01522 0.00000 0.04817 0.04816 -1.74567 D4 3.14108 0.00526 0.00000 0.00198 0.00209 -3.14002 D5 -0.00085 -0.04255 0.00000 0.00842 0.00855 0.00770 D6 1.34676 -0.04324 0.00000 -0.00300 -0.00294 1.34383 D7 0.00033 -0.02956 0.00000 -0.06387 -0.06389 -0.06356 D8 3.14013 0.01619 0.00000 -0.05421 -0.05420 3.08593 D9 1.74904 0.02647 0.00000 -0.04809 -0.04803 1.70101 D10 -3.14026 -0.00154 0.00000 -0.01269 -0.01273 3.13020 D11 -0.00046 0.04421 0.00000 -0.00302 -0.00304 -0.00350 D12 -1.39155 0.05449 0.00000 0.00309 0.00313 -1.38843 D13 -0.93821 -0.01207 0.00000 -0.00233 -0.00198 -0.94019 D14 -3.07956 -0.00899 0.00000 -0.00127 -0.00121 -3.08077 D15 1.15873 0.00156 0.00000 0.01557 0.01571 1.17444 D16 -3.08053 -0.01007 0.00000 -0.00475 -0.00454 -3.08507 D17 1.06131 -0.00699 0.00000 -0.00370 -0.00377 1.05754 D18 -0.98359 0.00357 0.00000 0.01315 0.01314 -0.97044 D19 1.17187 -0.00407 0.00000 -0.00933 -0.00914 1.16274 D20 -0.96947 -0.00099 0.00000 -0.00827 -0.00837 -0.97784 D21 -3.01437 0.00956 0.00000 0.00857 0.00855 -3.00582 D22 0.96512 0.01332 0.00000 0.00430 0.00420 0.96932 D23 3.10184 0.01034 0.00000 0.00085 0.00095 3.10279 D24 -1.14883 0.00459 0.00000 -0.00849 -0.00862 -1.15745 D25 3.10404 0.00876 0.00000 0.00550 0.00543 3.10947 D26 -1.04243 0.00579 0.00000 0.00205 0.00218 -1.04025 D27 0.99009 0.00004 0.00000 -0.00728 -0.00739 0.98270 D28 -1.13579 -0.00104 0.00000 0.01384 0.01378 -1.12201 D29 1.00093 -0.00401 0.00000 0.01038 0.01053 1.01145 D30 3.03344 -0.00977 0.00000 0.00105 0.00096 3.03441 D31 -1.75410 -0.02668 0.00000 -0.05961 -0.05935 -1.81345 D32 0.00049 0.03289 0.00000 -0.02753 -0.02753 -0.02704 D33 -3.14144 -0.01509 0.00000 -0.07636 -0.07649 3.06526 D34 1.38649 -0.05489 0.00000 -0.05106 -0.05069 1.33579 D35 3.14108 0.00467 0.00000 -0.01899 -0.01888 3.12220 D36 -0.00085 -0.04330 0.00000 -0.06781 -0.06783 -0.06868 D37 1.77697 0.01636 0.00000 0.04916 0.04884 1.82582 D38 0.00033 -0.03128 0.00000 0.01352 0.01363 0.01396 D39 3.14013 0.01520 0.00000 0.08147 0.08180 -3.06126 D40 -1.36362 0.04457 0.00000 0.04062 0.04019 -1.32343 D41 -3.14026 -0.00307 0.00000 0.00497 0.00497 -3.13528 D42 -0.00046 0.04341 0.00000 0.07292 0.07315 0.07268 Item Value Threshold Converged? Maximum Force 0.204939 0.000450 NO RMS Force 0.042599 0.000300 NO Maximum Displacement 0.172315 0.001800 NO RMS Displacement 0.031803 0.001200 NO Predicted change in Energy=-7.244106D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.055102 -0.091796 0.290508 2 1 0 -0.118209 -1.159892 0.405165 3 6 0 1.197600 0.486619 0.380289 4 1 0 2.080419 -0.106799 0.508685 5 1 0 1.313819 1.544597 0.328925 6 6 0 -1.240306 0.607724 0.122646 7 1 0 -2.181750 0.100531 0.049487 8 1 0 -1.236462 1.671451 0.055533 9 6 0 -0.166369 1.668113 1.720375 10 1 0 -0.123809 2.741705 1.709926 11 6 0 1.021316 0.954723 1.843711 12 1 0 1.964673 1.461682 1.902148 13 1 0 1.042322 -0.109506 1.929239 14 6 0 -1.413421 1.047075 1.618440 15 1 0 -2.308328 1.630522 1.518734 16 1 0 -1.531141 -0.012127 1.694846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076085 0.000000 3 C 1.382710 2.107836 0.000000 4 H 2.146690 2.440017 1.071448 0.000000 5 H 2.133823 3.061172 1.065580 1.829507 0.000000 6 C 1.386439 2.112673 2.454472 3.418594 2.728340 7 H 2.148886 2.444049 3.417382 4.291845 3.792415 8 H 2.135384 3.064186 2.726527 3.790675 2.568028 9 C 2.270281 3.119248 2.247703 3.109109 2.035275 10 H 3.169889 4.113987 2.932485 3.796785 2.325297 11 C 2.160166 2.799916 1.546545 2.007691 1.651692 12 H 3.014991 3.667698 1.963468 2.101254 1.704558 13 H 1.972332 2.184707 1.666951 1.759439 2.317493 14 C 2.214827 2.832016 2.943563 3.843163 3.057485 15 H 3.090622 3.717939 3.859547 4.826964 3.813526 16 H 2.038922 2.230923 3.069664 3.802539 3.518938 6 7 8 9 10 6 C 0.000000 7 H 1.071874 0.000000 8 H 1.065849 1.833411 0.000000 9 C 2.197840 3.051383 1.979092 0.000000 10 H 2.884423 3.737376 2.262842 1.074486 0.000000 11 C 2.863112 3.769418 2.967969 1.390947 2.126620 12 H 3.764010 4.741088 3.701521 2.148720 2.457065 13 H 2.998098 3.737944 3.446076 2.159743 3.088262 14 C 1.568565 1.986929 1.692287 1.396860 2.131488 15 H 2.033678 2.124990 1.814257 2.151757 2.458333 16 H 1.714822 1.772904 2.368252 2.164823 3.092637 11 12 13 14 15 11 C 0.000000 12 H 1.072542 0.000000 13 H 1.067867 1.822114 0.000000 14 C 2.446880 3.415247 2.732207 0.000000 15 H 3.413040 4.293490 3.797772 1.072944 0.000000 16 H 2.733495 3.799448 2.585950 1.068459 1.825741 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 0.064816 -1.111608 0.148543 2 1 0 0.081230 -1.755189 1.010804 3 6 0 1.279162 -0.656232 -0.330920 4 1 0 2.206368 -0.969689 0.105009 5 1 0 1.320550 0.026595 -1.147924 6 6 0 -1.173168 -0.753677 -0.362823 7 1 0 -2.081311 -1.149463 0.046497 8 1 0 -1.245090 -0.078063 -1.184045 9 6 0 -0.067796 1.134482 -0.154230 10 1 0 -0.098033 1.858156 -0.947893 11 6 0 1.170597 0.734501 0.336821 12 1 0 2.079673 1.119345 -0.082491 13 1 0 1.268529 0.071937 1.168540 14 6 0 -1.274478 0.641149 0.347525 15 1 0 -2.211122 0.968856 -0.060537 16 1 0 -1.315596 -0.024177 1.182543 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4392423 4.5558266 3.1106537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 253.9637591154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.271855662 A.U. after 16 cycles Convg = 0.8048D-08 -V/T = 1.9925 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 0.006668911 -0.081922745 -0.159040303 2 1 -0.000189968 -0.002506710 -0.002425321 3 6 0.006001496 0.010414093 -0.092809589 4 1 0.002322016 -0.003926431 -0.028628273 5 1 0.022306324 -0.007892993 -0.100911878 6 6 0.008824632 0.009989356 -0.076610305 7 1 0.004043562 -0.004633245 -0.032110476 8 1 -0.003086879 -0.007460870 -0.098583479 9 6 -0.013603960 0.071051720 0.154598009 10 1 -0.000537218 0.002052405 0.004085934 11 6 -0.008533513 -0.006170332 0.093880900 12 1 -0.003600547 0.005304437 0.036479220 13 1 0.002896475 0.009784564 0.105712012 14 6 -0.000884426 -0.006223208 0.078823527 15 1 -0.001736094 0.002818740 0.025585178 16 1 -0.020890811 0.009321219 0.091954842 ------------------------------------------------------------------- Cartesian Forces: Max 0.159040303 RMS 0.053215535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169135619 RMS 0.035760405 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04656 -0.00143 0.00391 0.01306 0.01497 Eigenvalues --- 0.02811 0.02899 0.02977 0.04006 0.04274 Eigenvalues --- 0.05344 0.05680 0.06092 0.06406 0.06556 Eigenvalues --- 0.07112 0.07533 0.07703 0.08233 0.08742 Eigenvalues --- 0.12295 0.14631 0.14754 0.14968 0.18359 Eigenvalues --- 0.19828 0.30958 0.31876 0.33554 0.35829 Eigenvalues --- 0.36407 0.38974 0.39095 0.39227 0.39366 Eigenvalues --- 0.39379 0.39572 0.40200 0.45065 0.46729 Eigenvalues --- 0.53129 0.560401000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 D7 D35 1 0.36661 -0.31371 0.19841 0.19169 0.18393 D32 A27 A15 D38 D41 1 0.18134 -0.18121 -0.17617 0.17317 0.17044 RFO step: Lambda0=1.067335060D-04 Lambda=-2.17514888D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.248 Iteration 1 RMS(Cart)= 0.02736119 RMS(Int)= 0.00068009 Iteration 2 RMS(Cart)= 0.00063501 RMS(Int)= 0.00022577 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00022577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03351 0.00224 0.00000 -0.00229 -0.00229 2.03122 R2 2.61294 0.02910 0.00000 0.00440 0.00438 2.61732 R3 2.61999 0.02232 0.00000 0.00717 0.00719 2.62718 R4 2.02474 0.00066 0.00000 0.00067 0.00067 2.02541 R5 2.01365 -0.03793 0.00000 -0.00678 -0.00675 2.00690 R6 2.92255 0.16914 0.00000 0.06598 0.06597 2.98852 R7 3.15008 0.09031 0.00000 0.04912 0.04924 3.19932 R8 3.12125 0.08943 0.00000 0.06556 0.06548 3.18673 R9 2.02555 0.00083 0.00000 0.00080 0.00080 2.02635 R10 2.01416 -0.03615 0.00000 -0.00693 -0.00688 2.00728 R11 2.96416 0.15593 0.00000 0.05120 0.05120 3.01536 R12 3.24054 0.07881 0.00000 0.05114 0.05121 3.29175 R13 3.19796 0.08179 0.00000 0.06827 0.06817 3.26613 R14 2.03048 0.00199 0.00000 -0.00055 -0.00055 2.02994 R15 2.62851 0.02510 0.00000 -0.01068 -0.01070 2.61781 R16 2.63968 0.02403 0.00000 -0.00591 -0.00589 2.63379 R17 2.02681 0.00133 0.00000 -0.00175 -0.00175 2.02506 R18 2.01798 -0.03997 0.00000 -0.01072 -0.01077 2.00721 R19 2.02757 0.00060 0.00000 -0.00105 -0.00105 2.02652 R20 2.01910 -0.03524 0.00000 -0.00989 -0.00992 2.00917 A1 2.05040 0.01041 0.00000 0.01202 0.01205 2.06245 A2 2.05281 0.01012 0.00000 0.01099 0.01102 2.06384 A3 2.17886 -0.02162 0.00000 -0.02313 -0.02319 2.15567 A4 2.12066 -0.01178 0.00000 -0.01017 -0.01051 2.11015 A5 2.10716 0.01259 0.00000 0.01800 0.01752 2.12469 A6 1.65569 0.03142 0.00000 0.02875 0.02891 1.68459 A7 2.05534 -0.00060 0.00000 -0.00758 -0.00780 2.04754 A8 1.71951 0.01898 0.00000 0.00590 0.00585 1.72536 A9 1.32588 -0.01455 0.00000 0.00926 0.00900 1.33488 A10 2.11806 -0.01293 0.00000 -0.00952 -0.01009 2.10797 A11 2.10375 0.01431 0.00000 0.01350 0.01288 2.11663 A12 1.69130 0.01706 0.00000 0.02354 0.02365 1.71495 A13 2.06135 -0.00164 0.00000 -0.00440 -0.00489 2.05645 A14 1.67166 0.03254 0.00000 0.01458 0.01459 1.68625 A15 1.34991 -0.01416 0.00000 0.01693 0.01676 1.36666 A16 2.07088 0.00924 0.00000 0.00020 -0.00067 2.07020 A17 2.07017 0.00878 0.00000 -0.00352 -0.00438 2.06579 A18 2.14211 -0.01786 0.00000 0.00383 0.00289 2.14500 A19 1.74027 0.01316 0.00000 -0.00360 -0.00332 1.73695 A20 1.66530 0.03662 0.00000 0.00751 0.00736 1.67266 A21 1.34067 -0.01358 0.00000 0.00118 0.00104 1.34171 A22 2.10997 -0.01333 0.00000 0.00439 0.00441 2.11438 A23 2.13534 0.01277 0.00000 -0.01151 -0.01153 2.12381 A24 2.03688 -0.00110 0.00000 0.00686 0.00683 2.04372 A25 1.66653 0.03433 0.00000 0.00448 0.00478 1.67132 A26 1.72718 0.01710 0.00000 0.00439 0.00429 1.73147 A27 1.37218 -0.01605 0.00000 0.00827 0.00819 1.38036 A28 2.10556 -0.01314 0.00000 0.00051 0.00043 2.10599 A29 2.13399 0.01217 0.00000 -0.01018 -0.01024 2.12375 A30 2.04184 -0.00126 0.00000 0.00852 0.00846 2.05030 D1 0.05367 0.02873 0.00000 -0.01709 -0.01712 0.03656 D2 -3.08180 -0.01257 0.00000 -0.06727 -0.06747 3.13391 D3 -1.74567 -0.01164 0.00000 -0.04047 -0.04021 -1.78588 D4 -3.14002 0.00351 0.00000 -0.01937 -0.01933 3.12384 D5 0.00770 -0.03779 0.00000 -0.06954 -0.06969 -0.06199 D6 1.34383 -0.03686 0.00000 -0.04275 -0.04243 1.30140 D7 -0.06356 -0.02609 0.00000 0.00978 0.00984 -0.05372 D8 3.08593 0.01427 0.00000 0.07350 0.07366 -3.12359 D9 1.70101 0.02069 0.00000 0.04008 0.03988 1.74088 D10 3.13020 -0.00084 0.00000 0.01203 0.01203 -3.14096 D11 -0.00350 0.03952 0.00000 0.07575 0.07586 0.07235 D12 -1.38843 0.04594 0.00000 0.04233 0.04207 -1.34636 D13 -0.94019 -0.00842 0.00000 -0.00205 -0.00195 -0.94215 D14 -3.08077 -0.00716 0.00000 -0.00779 -0.00774 -3.08850 D15 1.17444 0.00169 0.00000 -0.01321 -0.01319 1.16125 D16 -3.08507 -0.00738 0.00000 0.00054 0.00054 -3.08453 D17 1.05754 -0.00612 0.00000 -0.00520 -0.00524 1.05230 D18 -0.97044 0.00273 0.00000 -0.01062 -0.01069 -0.98114 D19 1.16274 -0.00226 0.00000 0.00917 0.00929 1.17203 D20 -0.97784 -0.00100 0.00000 0.00343 0.00351 -0.97433 D21 -3.00582 0.00785 0.00000 -0.00199 -0.00194 -3.00776 D22 0.96932 0.00997 0.00000 0.00623 0.00620 0.97553 D23 3.10279 0.00849 0.00000 0.00879 0.00879 3.11158 D24 -1.15745 0.00344 0.00000 0.01750 0.01750 -1.13995 D25 3.10947 0.00685 0.00000 0.00415 0.00417 3.11364 D26 -1.04025 0.00538 0.00000 0.00672 0.00675 -1.03350 D27 0.98270 0.00032 0.00000 0.01543 0.01546 0.99816 D28 -1.12201 -0.00131 0.00000 -0.00334 -0.00339 -1.12540 D29 1.01145 -0.00279 0.00000 -0.00077 -0.00080 1.01065 D30 3.03441 -0.00784 0.00000 0.00794 0.00791 3.04232 D31 -1.81345 -0.02097 0.00000 0.07107 0.07114 -1.74231 D32 -0.02704 0.02762 0.00000 0.07913 0.07920 0.05216 D33 3.06526 -0.01381 0.00000 0.07265 0.07269 3.13795 D34 1.33579 -0.04572 0.00000 -0.00883 -0.00876 1.32703 D35 3.12220 0.00286 0.00000 -0.00078 -0.00070 3.12150 D36 -0.06868 -0.03856 0.00000 -0.00725 -0.00721 -0.07590 D37 1.82582 0.01228 0.00000 -0.07810 -0.07798 1.74784 D38 0.01396 -0.02656 0.00000 -0.08627 -0.08623 -0.07227 D39 -3.06126 0.01456 0.00000 -0.06538 -0.06531 -3.12657 D40 -1.32343 0.03703 0.00000 0.00179 0.00175 -1.32168 D41 -3.13528 -0.00182 0.00000 -0.00638 -0.00650 3.14140 D42 0.07268 0.03931 0.00000 0.01451 0.01441 0.08710 Item Value Threshold Converged? Maximum Force 0.169136 0.000450 NO RMS Force 0.035760 0.000300 NO Maximum Displacement 0.148499 0.001800 NO RMS Displacement 0.027355 0.001200 NO Predicted change in Energy=-5.253289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054387 -0.112261 0.259859 2 1 0 -0.113458 -1.183435 0.326582 3 6 0 1.190856 0.482520 0.377801 4 1 0 2.075198 -0.110979 0.498036 5 1 0 1.315421 1.535248 0.313721 6 6 0 -1.237543 0.604713 0.122486 7 1 0 -2.178829 0.098596 0.035037 8 1 0 -1.233899 1.663384 0.035967 9 6 0 -0.167247 1.673936 1.749204 10 1 0 -0.121526 2.743908 1.665737 11 6 0 1.017571 0.966944 1.873229 12 1 0 1.960675 1.472128 1.934102 13 1 0 1.029017 -0.091419 1.962315 14 6 0 -1.411143 1.054176 1.643659 15 1 0 -2.306343 1.637029 1.549250 16 1 0 -1.519110 0.000132 1.731673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074874 0.000000 3 C 1.385028 2.116427 0.000000 4 H 2.142863 2.443312 1.071802 0.000000 5 H 2.143260 3.071335 1.062008 1.822443 0.000000 6 C 1.390245 2.121955 2.444839 3.409913 2.723985 7 H 2.146686 2.448338 3.408762 4.284278 3.788327 8 H 2.143430 3.073146 2.718589 3.783119 2.567605 9 C 2.328387 3.192384 2.268185 3.127284 2.068369 10 H 3.184133 4.149388 2.914618 3.786753 2.313789 11 C 2.217373 2.880187 1.581456 2.042462 1.686343 12 H 3.061675 3.733385 1.998504 2.140474 1.745271 13 H 2.018057 2.274504 1.693010 1.799720 2.333653 14 C 2.261916 2.902685 2.949506 3.850274 3.071533 15 H 3.129513 3.776066 3.864659 4.833062 3.828063 16 H 2.079491 2.313216 3.067504 3.801744 3.521610 6 7 8 9 10 6 C 0.000000 7 H 1.072297 0.000000 8 H 1.062207 1.827965 0.000000 9 C 2.221483 3.076773 2.018177 0.000000 10 H 2.864136 3.726842 2.249679 1.074196 0.000000 11 C 2.877822 3.788134 2.988257 1.385285 2.120895 12 H 3.776633 4.756946 3.720859 2.145452 2.454588 13 H 3.001144 3.747103 3.451223 2.143115 3.074213 14 C 1.595657 2.022410 1.728359 1.393743 2.125745 15 H 2.060016 2.162378 1.854955 2.148739 2.451975 16 H 1.741919 1.823047 2.392315 2.151619 3.079918 11 12 13 14 15 11 C 0.000000 12 H 1.071616 0.000000 13 H 1.062167 1.820292 0.000000 14 C 2.441099 3.410014 2.714463 0.000000 15 H 3.406228 4.287511 3.779257 1.072387 0.000000 16 H 2.718367 3.783736 2.560181 1.063208 1.825498 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 -0.064470 1.149639 0.155881 2 1 0 -0.081483 1.817905 0.997597 3 6 0 -1.272465 0.670194 -0.322851 4 1 0 -2.200452 0.983680 0.112265 5 1 0 -1.322058 0.012689 -1.155370 6 6 0 1.170362 0.764462 -0.353639 7 1 0 2.079614 1.163502 0.051142 8 1 0 1.243055 0.118963 -1.194073 9 6 0 0.066306 -1.153501 -0.160083 10 1 0 0.097658 -1.808610 -1.010815 11 6 0 -1.168616 -0.765103 0.333000 12 1 0 -2.077946 -1.143788 -0.088991 13 1 0 -1.256483 -0.121632 1.173491 14 6 0 1.270461 -0.666501 0.345251 15 1 0 2.206805 -0.992072 -0.063743 16 1 0 1.301828 -0.025782 1.193136 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1885438 4.5777240 3.0630529 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 252.2671860775 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.324858414 A.U. after 16 cycles Convg = 0.5215D-08 -V/T = 1.9934 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 0.007548979 -0.062415009 -0.142053786 2 1 -0.000133003 -0.002003891 -0.002053141 3 6 0.002300374 0.004059262 -0.080501328 4 1 0.002347958 -0.002894947 -0.024642614 5 1 0.020828086 -0.005885246 -0.093268270 6 6 0.009015289 0.004867216 -0.064645220 7 1 0.003310731 -0.003129559 -0.027852498 8 1 -0.002920428 -0.005079120 -0.091018573 9 6 -0.012900974 0.059064386 0.139674554 10 1 -0.000251420 0.002219653 0.002486210 11 6 -0.008947319 -0.003281098 0.081472632 12 1 -0.002970507 0.004502617 0.031490218 13 1 0.002025152 0.006424634 0.096777020 14 6 0.001297032 -0.004646949 0.067036954 15 1 -0.001692427 0.002121590 0.022351532 16 1 -0.018857523 0.006076460 0.084746310 ------------------------------------------------------------------- Cartesian Forces: Max 0.142053786 RMS 0.047162064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.145978029 RMS 0.031170706 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04693 0.00069 0.00482 0.01420 0.01727 Eigenvalues --- 0.02818 0.02902 0.03028 0.04001 0.04269 Eigenvalues --- 0.05342 0.05684 0.06099 0.06414 0.06554 Eigenvalues --- 0.07216 0.07545 0.07720 0.08195 0.08727 Eigenvalues --- 0.12293 0.14468 0.14750 0.14811 0.18256 Eigenvalues --- 0.19814 0.29740 0.31692 0.33545 0.35814 Eigenvalues --- 0.36399 0.38974 0.39104 0.39224 0.39362 Eigenvalues --- 0.39375 0.39553 0.39896 0.45031 0.46712 Eigenvalues --- 0.53099 0.544581000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 D7 D35 1 0.35965 -0.32077 0.19660 0.18508 0.18216 A27 D38 A15 D32 D41 1 -0.18032 0.17681 -0.17567 0.17524 0.17131 RFO step: Lambda0=6.261748067D-05 Lambda=-1.90123051D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.441 Iteration 1 RMS(Cart)= 0.03436409 RMS(Int)= 0.00042388 Iteration 2 RMS(Cart)= 0.00044763 RMS(Int)= 0.00017620 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00017620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03122 0.00188 0.00000 -0.00056 -0.00056 2.03066 R2 2.61732 0.02315 0.00000 0.00263 0.00268 2.62001 R3 2.62718 0.01837 0.00000 -0.00406 -0.00410 2.62309 R4 2.02541 0.00078 0.00000 0.00044 0.00044 2.02586 R5 2.00690 -0.03112 0.00000 -0.01035 -0.01042 1.99649 R6 2.98852 0.14598 0.00000 0.11164 0.11130 3.09982 R7 3.19932 0.08196 0.00000 0.10354 0.10376 3.30308 R8 3.18673 0.08123 0.00000 0.10443 0.10459 3.29132 R9 2.02635 0.00084 0.00000 -0.00013 -0.00013 2.02622 R10 2.00728 -0.02936 0.00000 -0.01035 -0.01046 1.99682 R11 3.01536 0.13370 0.00000 0.11597 0.11563 3.13098 R12 3.29175 0.07159 0.00000 0.09368 0.09390 3.38565 R13 3.26613 0.07416 0.00000 0.09663 0.09688 3.36300 R14 2.02994 0.00201 0.00000 0.00005 0.00005 2.02998 R15 2.61781 0.02031 0.00000 0.00094 0.00098 2.61879 R16 2.63379 0.01944 0.00000 -0.00473 -0.00478 2.62901 R17 2.02506 0.00130 0.00000 0.00049 0.00049 2.02555 R18 2.00721 -0.03230 0.00000 -0.01045 -0.01054 1.99667 R19 2.02652 0.00060 0.00000 0.00005 0.00005 2.02657 R20 2.00917 -0.02837 0.00000 -0.01038 -0.01047 1.99870 A1 2.06245 0.00856 0.00000 0.00447 0.00446 2.06691 A2 2.06384 0.00839 0.00000 0.00581 0.00579 2.06963 A3 2.15567 -0.01798 0.00000 -0.01173 -0.01213 2.14354 A4 2.11015 -0.01059 0.00000 -0.00790 -0.00834 2.10181 A5 2.12469 0.01007 0.00000 0.00667 0.00620 2.13089 A6 1.68459 0.02717 0.00000 0.02351 0.02367 1.70827 A7 2.04754 -0.00083 0.00000 -0.00074 -0.00102 2.04652 A8 1.72536 0.01636 0.00000 0.01143 0.01150 1.73686 A9 1.33488 -0.01170 0.00000 0.01116 0.01086 1.34575 A10 2.10797 -0.01173 0.00000 -0.00485 -0.00511 2.10286 A11 2.11663 0.01158 0.00000 0.00580 0.00551 2.12214 A12 1.71495 0.01525 0.00000 0.01421 0.01438 1.72933 A13 2.05645 -0.00202 0.00000 -0.00350 -0.00372 2.05274 A14 1.68625 0.02778 0.00000 0.01764 0.01757 1.70382 A15 1.36666 -0.01106 0.00000 0.00465 0.00443 1.37109 A16 2.07020 0.00772 0.00000 0.00407 0.00405 2.07426 A17 2.06579 0.00731 0.00000 0.00393 0.00390 2.06969 A18 2.14500 -0.01641 0.00000 -0.01005 -0.01049 2.13452 A19 1.73695 0.01206 0.00000 0.01211 0.01226 1.74921 A20 1.67266 0.03099 0.00000 0.02145 0.02153 1.69419 A21 1.34171 -0.01106 0.00000 0.01068 0.01043 1.35213 A22 2.11438 -0.01124 0.00000 -0.00717 -0.00758 2.10680 A23 2.12381 0.01059 0.00000 0.00403 0.00373 2.12754 A24 2.04372 -0.00103 0.00000 0.00077 0.00039 2.04411 A25 1.67132 0.03006 0.00000 0.02420 0.02436 1.69568 A26 1.73147 0.01454 0.00000 0.00843 0.00838 1.73986 A27 1.38036 -0.01275 0.00000 0.00297 0.00275 1.38311 A28 2.10599 -0.01132 0.00000 -0.00574 -0.00598 2.10001 A29 2.12375 0.00999 0.00000 0.00554 0.00519 2.12894 A30 2.05030 -0.00133 0.00000 -0.00284 -0.00297 2.04733 D1 0.03656 0.02507 0.00000 0.03015 0.03006 0.06662 D2 3.13391 -0.01185 0.00000 -0.02393 -0.02393 3.10998 D3 -1.78588 -0.00922 0.00000 0.00340 0.00335 -1.78254 D4 3.12384 0.00247 0.00000 -0.00154 -0.00158 3.12226 D5 -0.06199 -0.03445 0.00000 -0.05561 -0.05557 -0.11756 D6 1.30140 -0.03182 0.00000 -0.02829 -0.02829 1.27311 D7 -0.05372 -0.02292 0.00000 -0.02262 -0.02262 -0.07634 D8 -3.12359 0.01355 0.00000 0.02045 0.02035 -3.10324 D9 1.74088 0.01684 0.00000 0.00628 0.00623 1.74711 D10 -3.14096 -0.00032 0.00000 0.00913 0.00910 -3.13186 D11 0.07235 0.03615 0.00000 0.05220 0.05207 0.12443 D12 -1.34636 0.03945 0.00000 0.03803 0.03796 -1.30840 D13 -0.94215 -0.00631 0.00000 -0.00301 -0.00286 -0.94501 D14 -3.08850 -0.00566 0.00000 -0.00406 -0.00403 -3.09254 D15 1.16125 0.00187 0.00000 -0.00033 -0.00031 1.16094 D16 -3.08453 -0.00620 0.00000 -0.00358 -0.00355 -3.08808 D17 1.05230 -0.00555 0.00000 -0.00462 -0.00472 1.04757 D18 -0.98114 0.00198 0.00000 -0.00090 -0.00100 -0.98213 D19 1.17203 -0.00157 0.00000 -0.00125 -0.00111 1.17092 D20 -0.97433 -0.00091 0.00000 -0.00230 -0.00228 -0.97661 D21 -3.00776 0.00662 0.00000 0.00143 0.00145 -3.00631 D22 0.97553 0.00770 0.00000 0.00066 0.00033 0.97586 D23 3.11158 0.00687 0.00000 0.00277 0.00267 3.11424 D24 -1.13995 0.00247 0.00000 -0.00101 -0.00122 -1.14117 D25 3.11364 0.00588 0.00000 0.00324 0.00313 3.11677 D26 -1.03350 0.00506 0.00000 0.00535 0.00547 -1.02803 D27 0.99816 0.00066 0.00000 0.00157 0.00158 0.99974 D28 -1.12540 -0.00126 0.00000 -0.00328 -0.00343 -1.12882 D29 1.01065 -0.00208 0.00000 -0.00117 -0.00109 1.00956 D30 3.04232 -0.00648 0.00000 -0.00495 -0.00498 3.03734 D31 -1.74231 -0.01731 0.00000 0.00096 0.00088 -1.74144 D32 0.05216 0.02460 0.00000 0.03263 0.03256 0.08471 D33 3.13795 -0.01219 0.00000 -0.01912 -0.01906 3.11888 D34 1.32703 -0.03980 0.00000 -0.03265 -0.03270 1.29433 D35 3.12150 0.00211 0.00000 -0.00098 -0.00102 3.12048 D36 -0.07590 -0.03469 0.00000 -0.05272 -0.05264 -0.12853 D37 1.74784 0.00988 0.00000 -0.00211 -0.00215 1.74569 D38 -0.07227 -0.02370 0.00000 -0.02611 -0.02609 -0.09837 D39 -3.12657 0.01322 0.00000 0.01613 0.01607 -3.11051 D40 -1.32168 0.03230 0.00000 0.03141 0.03133 -1.29034 D41 3.14140 -0.00128 0.00000 0.00741 0.00739 -3.13440 D42 0.08710 0.03564 0.00000 0.04965 0.04955 0.13664 Item Value Threshold Converged? Maximum Force 0.145978 0.000450 NO RMS Force 0.031171 0.000300 NO Maximum Displacement 0.087611 0.001800 NO RMS Displacement 0.034612 0.001200 NO Predicted change in Energy=-7.384399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054012 -0.135814 0.215097 2 1 0 -0.111030 -1.206819 0.281531 3 6 0 1.185937 0.468906 0.353218 4 1 0 2.071133 -0.126112 0.461129 5 1 0 1.312888 1.514445 0.270076 6 6 0 -1.233648 0.585788 0.094645 7 1 0 -2.173777 0.079233 -0.001439 8 1 0 -1.231141 1.637407 -0.008558 9 6 0 -0.168907 1.696301 1.794031 10 1 0 -0.122966 2.766095 1.708113 11 6 0 1.014209 0.982766 1.901514 12 1 0 1.954982 1.490865 1.977000 13 1 0 1.024544 -0.068327 2.008676 14 6 0 -1.405427 1.071017 1.669503 15 1 0 -2.300857 1.654620 1.581851 16 1 0 -1.516675 0.024250 1.772270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074577 0.000000 3 C 1.386448 2.120216 0.000000 4 H 2.139361 2.441725 1.072036 0.000000 5 H 2.143547 3.071311 1.056495 1.817378 0.000000 6 C 1.388078 2.123355 2.436168 3.400395 2.716252 7 H 2.141620 2.447228 3.400780 4.274973 3.780263 8 H 2.140086 3.070574 2.708975 3.773012 2.562195 9 C 2.421338 3.274006 2.327669 3.180503 2.133360 10 H 3.264188 4.221294 2.970866 3.838476 2.386683 11 C 2.288301 2.946997 1.640354 2.102714 1.741689 12 H 3.128329 3.797436 2.067002 2.219453 1.823850 13 H 2.093983 2.359815 1.747915 1.869115 2.368763 14 C 2.323373 2.964872 2.968217 3.870369 3.089379 15 H 3.181507 3.830667 3.882421 4.851940 3.847019 16 H 2.142380 2.390328 3.084727 3.822835 3.533227 6 7 8 9 10 6 C 0.000000 7 H 1.072228 0.000000 8 H 1.056674 1.821132 0.000000 9 C 2.292341 3.139765 2.093117 0.000000 10 H 2.930978 3.787825 2.334299 1.074221 0.000000 11 C 2.911225 3.821107 3.019691 1.385803 2.123872 12 H 3.811795 4.790989 3.757033 2.141632 2.452831 13 H 3.031636 3.780423 3.473742 2.141101 3.072632 14 C 1.656845 2.089508 1.779625 1.391211 2.125908 15 H 2.119698 2.237142 1.916766 2.142887 2.448372 16 H 1.791607 1.892313 2.419743 2.147721 3.076403 11 12 13 14 15 11 C 0.000000 12 H 1.071875 0.000000 13 H 1.056592 1.815984 0.000000 14 C 2.432336 3.400467 2.705163 0.000000 15 H 3.397534 4.277280 3.769485 1.072413 0.000000 16 H 2.709397 3.774291 2.553871 1.057666 1.819150 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 -0.062292 1.195498 0.168291 2 1 0 -0.081066 1.846087 1.023335 3 6 0 -1.265978 0.705566 -0.314766 4 1 0 -2.193970 1.021054 0.119468 5 1 0 -1.317361 0.084868 -1.168157 6 6 0 1.168049 0.804131 -0.341465 7 1 0 2.076907 1.200534 0.066599 8 1 0 1.242320 0.193568 -1.200683 9 6 0 0.065374 -1.198416 -0.171938 10 1 0 0.096428 -1.833578 -1.037706 11 6 0 -1.167010 -0.802499 0.322969 12 1 0 -2.074994 -1.184341 -0.099732 13 1 0 -1.254300 -0.195165 1.183150 14 6 0 1.263352 -0.705263 0.335131 15 1 0 2.199388 -1.028674 -0.076344 16 1 0 1.297679 -0.098460 1.200735 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7785340 4.6040511 2.9705369 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 249.1754070875 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.399596155 A.U. after 14 cycles Convg = 0.4050D-08 -V/T = 1.9950 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 0.007805133 -0.040930670 -0.115920824 2 1 -0.000201619 -0.001324695 -0.000642956 3 6 -0.001498065 0.000008686 -0.058565955 4 1 0.002069181 -0.001555772 -0.018719261 5 1 0.017632459 -0.001905081 -0.080779567 6 6 0.008448324 -0.000285592 -0.047434278 7 1 0.002204068 -0.001755842 -0.021072127 8 1 -0.001683926 -0.001279385 -0.078538576 9 6 -0.011413029 0.038318296 0.113749798 10 1 -0.000049242 0.001407507 0.001117218 11 6 -0.008092110 0.000659922 0.059225385 12 1 -0.002159039 0.002650455 0.023690259 13 1 0.000900612 0.002225677 0.083263334 14 6 0.003643996 0.000365100 0.049901340 15 1 -0.001658382 0.001110089 0.016910319 16 1 -0.015948361 0.002291305 0.073815892 ------------------------------------------------------------------- Cartesian Forces: Max 0.115920824 RMS 0.037881178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.108397081 RMS 0.024037710 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04695 0.00246 0.00525 0.01437 0.02090 Eigenvalues --- 0.02827 0.02901 0.03111 0.03996 0.04264 Eigenvalues --- 0.05339 0.05679 0.06100 0.06415 0.06552 Eigenvalues --- 0.07311 0.07538 0.07795 0.08163 0.08719 Eigenvalues --- 0.12283 0.13969 0.14701 0.14732 0.18244 Eigenvalues --- 0.19803 0.28227 0.31626 0.33534 0.35795 Eigenvalues --- 0.36380 0.38972 0.39101 0.39220 0.39354 Eigenvalues --- 0.39362 0.39476 0.39682 0.45001 0.46660 Eigenvalues --- 0.52752 0.532741000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 D7 D35 1 0.36034 -0.31617 0.19472 0.18344 0.18088 A27 A15 D38 D32 D41 1 -0.18014 -0.17557 0.17483 0.17356 0.16961 RFO step: Lambda0=8.788570879D-06 Lambda=-1.44573244D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.03198613 RMS(Int)= 0.00032325 Iteration 2 RMS(Cart)= 0.00033797 RMS(Int)= 0.00016356 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03066 0.00129 0.00000 -0.00011 -0.00011 2.03055 R2 2.62001 0.01538 0.00000 -0.00108 -0.00108 2.61893 R3 2.62309 0.01217 0.00000 -0.00003 -0.00003 2.62306 R4 2.02586 0.00069 0.00000 0.00057 0.00057 2.02643 R5 1.99649 -0.02018 0.00000 -0.00398 -0.00404 1.99245 R6 3.09982 0.10840 0.00000 0.10698 0.10670 3.20652 R7 3.30308 0.06802 0.00000 0.10896 0.10913 3.41221 R8 3.29132 0.06752 0.00000 0.10920 0.10937 3.40068 R9 2.02622 0.00079 0.00000 0.00068 0.00068 2.02690 R10 1.99682 -0.01905 0.00000 -0.00365 -0.00371 1.99312 R11 3.13098 0.10041 0.00000 0.09761 0.09739 3.22837 R12 3.38565 0.06026 0.00000 0.10179 0.10193 3.48758 R13 3.36300 0.06220 0.00000 0.10394 0.10407 3.46708 R14 2.02998 0.00131 0.00000 0.00014 0.00014 2.03012 R15 2.61879 0.01372 0.00000 -0.00150 -0.00150 2.61729 R16 2.62901 0.01244 0.00000 -0.00134 -0.00134 2.62767 R17 2.02555 0.00103 0.00000 0.00061 0.00061 2.02616 R18 1.99667 -0.02103 0.00000 -0.00412 -0.00419 1.99248 R19 2.02657 0.00061 0.00000 0.00067 0.00067 2.02724 R20 1.99870 -0.01859 0.00000 -0.00416 -0.00421 1.99449 A1 2.06691 0.00602 0.00000 0.00391 0.00389 2.07080 A2 2.06963 0.00597 0.00000 0.00410 0.00407 2.07370 A3 2.14354 -0.01336 0.00000 -0.01031 -0.01070 2.13284 A4 2.10181 -0.00810 0.00000 -0.00509 -0.00538 2.09643 A5 2.13089 0.00665 0.00000 0.00342 0.00296 2.13385 A6 1.70827 0.02055 0.00000 0.01990 0.02004 1.72830 A7 2.04652 -0.00101 0.00000 -0.00237 -0.00263 2.04389 A8 1.73686 0.01206 0.00000 0.00880 0.00879 1.74566 A9 1.34575 -0.00649 0.00000 0.01337 0.01318 1.35893 A10 2.10286 -0.00861 0.00000 -0.00552 -0.00587 2.09699 A11 2.12214 0.00766 0.00000 0.00253 0.00211 2.12425 A12 1.72933 0.01203 0.00000 0.01364 0.01376 1.74310 A13 2.05274 -0.00187 0.00000 -0.00204 -0.00244 2.05030 A14 1.70382 0.02023 0.00000 0.01714 0.01715 1.72097 A15 1.37109 -0.00640 0.00000 0.01430 0.01415 1.38524 A16 2.07426 0.00528 0.00000 0.00290 0.00289 2.07714 A17 2.06969 0.00507 0.00000 0.00276 0.00275 2.07244 A18 2.13452 -0.01202 0.00000 -0.00841 -0.00879 2.12572 A19 1.74921 0.00962 0.00000 0.01117 0.01130 1.76051 A20 1.69419 0.02261 0.00000 0.01699 0.01700 1.71120 A21 1.35213 -0.00605 0.00000 0.01325 0.01307 1.36520 A22 2.10680 -0.00848 0.00000 -0.00519 -0.00548 2.10133 A23 2.12754 0.00699 0.00000 0.00260 0.00226 2.12980 A24 2.04411 -0.00117 0.00000 -0.00171 -0.00206 2.04205 A25 1.69568 0.02246 0.00000 0.02141 0.02153 1.71721 A26 1.73986 0.01076 0.00000 0.00956 0.00956 1.74942 A27 1.38311 -0.00758 0.00000 0.01322 0.01308 1.39619 A28 2.10001 -0.00833 0.00000 -0.00563 -0.00596 2.09404 A29 2.12894 0.00646 0.00000 0.00200 0.00149 2.13043 A30 2.04733 -0.00132 0.00000 -0.00196 -0.00225 2.04509 D1 0.06662 0.01977 0.00000 0.02664 0.02660 0.09322 D2 3.10998 -0.01064 0.00000 -0.02335 -0.02330 3.08668 D3 -1.78254 -0.00555 0.00000 0.00471 0.00470 -1.77784 D4 3.12226 0.00123 0.00000 -0.00486 -0.00486 3.11740 D5 -0.11756 -0.02918 0.00000 -0.05485 -0.05476 -0.17232 D6 1.27311 -0.02408 0.00000 -0.02679 -0.02676 1.24634 D7 -0.07634 -0.01823 0.00000 -0.02861 -0.02857 -0.10491 D8 -3.10324 0.01144 0.00000 0.02429 0.02425 -3.07900 D9 1.74711 0.01119 0.00000 -0.00089 -0.00087 1.74624 D10 -3.13186 0.00033 0.00000 0.00294 0.00296 -3.12890 D11 0.12443 0.03000 0.00000 0.05585 0.05577 0.18019 D12 -1.30840 0.02975 0.00000 0.03067 0.03065 -1.27776 D13 -0.94501 -0.00358 0.00000 0.00010 0.00026 -0.94475 D14 -3.09254 -0.00391 0.00000 -0.00243 -0.00238 -3.09492 D15 1.16094 0.00168 0.00000 0.00211 0.00215 1.16310 D16 -3.08808 -0.00429 0.00000 -0.00269 -0.00263 -3.09071 D17 1.04757 -0.00462 0.00000 -0.00523 -0.00527 1.04231 D18 -0.98213 0.00097 0.00000 -0.00068 -0.00074 -0.98287 D19 1.17092 -0.00068 0.00000 0.00026 0.00041 1.17132 D20 -0.97661 -0.00101 0.00000 -0.00227 -0.00223 -0.97884 D21 -3.00631 0.00457 0.00000 0.00227 0.00230 -3.00401 D22 0.97586 0.00421 0.00000 0.00050 0.00035 0.97621 D23 3.11424 0.00461 0.00000 0.00312 0.00307 3.11731 D24 -1.14117 0.00116 0.00000 0.00117 0.00103 -1.14014 D25 3.11677 0.00393 0.00000 0.00302 0.00297 3.11974 D26 -1.02803 0.00433 0.00000 0.00564 0.00569 -1.02234 D27 0.99974 0.00088 0.00000 0.00369 0.00365 1.00339 D28 -1.12882 -0.00150 0.00000 -0.00111 -0.00116 -1.12998 D29 1.00956 -0.00111 0.00000 0.00151 0.00156 1.01112 D30 3.03734 -0.00456 0.00000 -0.00044 -0.00048 3.03686 D31 -1.74144 -0.01148 0.00000 -0.00095 -0.00098 -1.74242 D32 0.08471 0.01939 0.00000 0.02525 0.02522 0.10993 D33 3.11888 -0.01075 0.00000 -0.02357 -0.02351 3.09538 D34 1.29433 -0.02988 0.00000 -0.03146 -0.03146 1.26287 D35 3.12048 0.00099 0.00000 -0.00525 -0.00526 3.11522 D36 -0.12853 -0.02916 0.00000 -0.05408 -0.05398 -0.18252 D37 1.74569 0.00623 0.00000 -0.00367 -0.00366 1.74202 D38 -0.09837 -0.01862 0.00000 -0.02720 -0.02715 -0.12552 D39 -3.11051 0.01128 0.00000 0.02511 0.02506 -3.08545 D40 -1.29034 0.02457 0.00000 0.02675 0.02673 -1.26362 D41 -3.13440 -0.00027 0.00000 0.00322 0.00324 -3.13116 D42 0.13664 0.02962 0.00000 0.05553 0.05545 0.19209 Item Value Threshold Converged? Maximum Force 0.108397 0.000450 NO RMS Force 0.024038 0.000300 NO Maximum Displacement 0.089120 0.001800 NO RMS Displacement 0.032163 0.001200 NO Predicted change in Energy=-5.644121D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.052633 -0.156009 0.174173 2 1 0 -0.109541 -1.226825 0.242801 3 6 0 1.181544 0.455063 0.329264 4 1 0 2.068023 -0.140163 0.428134 5 1 0 1.311129 1.496204 0.224842 6 6 0 -1.230370 0.571272 0.070664 7 1 0 -2.169185 0.063828 -0.036913 8 1 0 -1.226049 1.618443 -0.055163 9 6 0 -0.170562 1.715109 1.835214 10 1 0 -0.125183 2.784916 1.748256 11 6 0 1.010722 0.997998 1.927773 12 1 0 1.949781 1.508220 2.014095 13 1 0 1.021003 -0.048520 2.055837 14 6 0 -1.401283 1.084163 1.691249 15 1 0 -2.297396 1.668666 1.612684 16 1 0 -1.514748 0.042255 1.815745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074520 0.000000 3 C 1.385877 2.122055 0.000000 4 H 2.135867 2.440689 1.072341 0.000000 5 H 2.142947 3.071401 1.054358 1.814362 0.000000 6 C 1.388062 2.125803 2.428519 3.393128 2.708964 7 H 2.138382 2.446663 3.393307 4.267530 3.772638 8 H 2.139668 3.070980 2.701433 3.765260 2.555507 9 C 2.504805 3.345815 2.384071 3.230042 2.199233 10 H 3.336471 4.284938 3.024779 3.887024 2.458568 11 C 2.353204 3.007317 1.696818 2.159215 1.799563 12 H 3.188202 3.854706 2.130255 2.290507 1.899854 13 H 2.169080 2.440006 1.805664 1.937541 2.413065 14 C 2.378740 3.017825 2.986932 3.889797 3.110837 15 H 3.230746 3.879066 3.901669 4.871540 3.870052 16 H 2.207226 2.461569 3.106449 3.846425 3.553944 6 7 8 9 10 6 C 0.000000 7 H 1.072588 0.000000 8 H 1.054712 1.818424 0.000000 9 C 2.354824 3.197824 2.167238 0.000000 10 H 2.989310 3.843057 2.413480 1.074294 0.000000 11 C 2.941674 3.852853 3.052889 1.385009 2.124990 12 H 3.842936 4.822736 3.792081 2.137909 2.450734 13 H 3.064920 3.817005 3.504901 2.139834 3.071922 14 C 1.708382 2.148791 1.834698 1.390501 2.127026 15 H 2.172705 2.305019 1.982932 2.138948 2.445998 16 H 1.845545 1.964966 2.463333 2.146079 3.075327 11 12 13 14 15 11 C 0.000000 12 H 1.072199 0.000000 13 H 1.054375 1.813232 0.000000 14 C 2.425106 3.393182 2.698771 0.000000 15 H 3.390092 4.269120 3.762564 1.072770 0.000000 16 H 2.702591 3.767142 2.548710 1.055437 1.816310 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 -0.062629 1.236562 0.178811 2 1 0 -0.082138 1.869862 1.046651 3 6 0 -1.261003 0.737960 -0.306936 4 1 0 -2.189911 1.052453 0.126814 5 1 0 -1.313365 0.151870 -1.181823 6 6 0 1.165330 0.838091 -0.331142 7 1 0 2.073355 1.236709 0.077564 8 1 0 1.239528 0.263324 -1.212366 9 6 0 0.065743 -1.238859 -0.181544 10 1 0 0.097916 -1.857559 -1.059201 11 6 0 -1.164319 -0.838470 0.313316 12 1 0 -2.070943 -1.222557 -0.111088 13 1 0 -1.253161 -0.265694 1.194077 14 6 0 1.258588 -0.736019 0.326162 15 1 0 2.194979 -1.059314 -0.085527 16 1 0 1.293477 -0.164682 1.212899 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4393590 4.6249255 2.8879840 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 246.4242614547 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.456945144 A.U. after 14 cycles Convg = 0.2819D-08 -V/T = 1.9963 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 0.007408047 -0.025773622 -0.093351981 2 1 -0.000271463 -0.000809635 0.000179844 3 6 -0.003119769 -0.002009472 -0.043090721 4 1 0.001923125 -0.000628231 -0.014094662 5 1 0.014669780 0.000030853 -0.069288197 6 6 0.007176382 -0.001859272 -0.033333053 7 1 0.001416624 -0.000567845 -0.015998177 8 1 -0.000709766 0.000592403 -0.067347510 9 6 -0.009452700 0.023907805 0.091534717 10 1 0.000053480 0.000877693 0.000291691 11 6 -0.007155644 0.002539344 0.043569422 12 1 -0.001394905 0.001400591 0.017706531 13 1 0.000124943 0.000092312 0.070981848 14 6 0.004269320 0.001811394 0.035661252 15 1 -0.001624761 0.000195455 0.012838617 16 1 -0.013312692 0.000200228 0.063740379 ------------------------------------------------------------------- Cartesian Forces: Max 0.093351981 RMS 0.030460983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.080370406 RMS 0.018539726 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04692 0.00248 0.00525 0.01435 0.02209 Eigenvalues --- 0.02827 0.02897 0.03149 0.03987 0.04256 Eigenvalues --- 0.05336 0.05669 0.06093 0.06405 0.06546 Eigenvalues --- 0.07324 0.07522 0.07792 0.08052 0.08708 Eigenvalues --- 0.12269 0.13205 0.14626 0.14669 0.18191 Eigenvalues --- 0.19784 0.26905 0.31573 0.33522 0.35778 Eigenvalues --- 0.36361 0.38949 0.39006 0.39171 0.39235 Eigenvalues --- 0.39362 0.39394 0.39600 0.44962 0.46588 Eigenvalues --- 0.51871 0.531591000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 D7 A27 1 0.35662 -0.31705 0.19323 0.18217 -0.18071 D35 A15 D38 D32 D41 1 0.17931 -0.17620 0.17350 0.17137 0.16826 RFO step: Lambda0=2.928129054D-05 Lambda=-1.11609375D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.02981273 RMS(Int)= 0.00028609 Iteration 2 RMS(Cart)= 0.00027200 RMS(Int)= 0.00016948 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03055 0.00083 0.00000 0.00004 0.00004 2.03059 R2 2.61893 0.01008 0.00000 0.00175 0.00178 2.62071 R3 2.62306 0.00820 0.00000 -0.00218 -0.00220 2.62086 R4 2.02643 0.00064 0.00000 0.00100 0.00100 2.02743 R5 1.99245 -0.01298 0.00000 0.00001 -0.00003 1.99241 R6 3.20652 0.08037 0.00000 0.08978 0.08960 3.29612 R7 3.41221 0.05621 0.00000 0.11443 0.11452 3.52674 R8 3.40068 0.05593 0.00000 0.11495 0.11505 3.51573 R9 2.02690 0.00063 0.00000 0.00063 0.00063 2.02753 R10 1.99312 -0.01217 0.00000 -0.00015 -0.00020 1.99292 R11 3.22837 0.07406 0.00000 0.09243 0.09223 3.32060 R12 3.48758 0.05013 0.00000 0.10470 0.10484 3.59242 R13 3.46708 0.05159 0.00000 0.10693 0.10705 3.57413 R14 2.03012 0.00085 0.00000 0.00025 0.00025 2.03037 R15 2.61729 0.00910 0.00000 0.00172 0.00174 2.61903 R16 2.62767 0.00830 0.00000 -0.00356 -0.00359 2.62408 R17 2.02616 0.00087 0.00000 0.00116 0.00116 2.02732 R18 1.99248 -0.01351 0.00000 -0.00003 -0.00007 1.99241 R19 2.02724 0.00052 0.00000 0.00068 0.00068 2.02792 R20 1.99449 -0.01185 0.00000 -0.00051 -0.00057 1.99391 A1 2.07080 0.00405 0.00000 0.00243 0.00241 2.07320 A2 2.07370 0.00397 0.00000 0.00291 0.00287 2.07657 A3 2.13284 -0.00955 0.00000 -0.00845 -0.00880 2.12404 A4 2.09643 -0.00584 0.00000 -0.00479 -0.00516 2.09127 A5 2.13385 0.00393 0.00000 -0.00052 -0.00113 2.13272 A6 1.72830 0.01514 0.00000 0.01726 0.01737 1.74567 A7 2.04389 -0.00113 0.00000 -0.00177 -0.00219 2.04170 A8 1.74566 0.00872 0.00000 0.00915 0.00919 1.75485 A9 1.35893 -0.00268 0.00000 0.02251 0.02240 1.38132 A10 2.09699 -0.00618 0.00000 -0.00285 -0.00309 2.09390 A11 2.12425 0.00465 0.00000 0.00015 -0.00026 2.12399 A12 1.74310 0.00920 0.00000 0.01211 0.01222 1.75532 A13 2.05030 -0.00187 0.00000 -0.00417 -0.00452 2.04578 A14 1.72097 0.01455 0.00000 0.01271 0.01267 1.73364 A15 1.38524 -0.00253 0.00000 0.01684 0.01674 1.40198 A16 2.07714 0.00347 0.00000 0.00121 0.00121 2.07835 A17 2.07244 0.00336 0.00000 0.00207 0.00205 2.07449 A18 2.12572 -0.00859 0.00000 -0.00668 -0.00704 2.11869 A19 1.76051 0.00733 0.00000 0.01007 0.01017 1.77068 A20 1.71120 0.01632 0.00000 0.01626 0.01633 1.72752 A21 1.36520 -0.00242 0.00000 0.02225 0.02213 1.38733 A22 2.10133 -0.00612 0.00000 -0.00547 -0.00583 2.09550 A23 2.12980 0.00421 0.00000 -0.00101 -0.00148 2.12832 A24 2.04205 -0.00125 0.00000 -0.00084 -0.00136 2.04069 A25 1.71721 0.01658 0.00000 0.01804 0.01814 1.73535 A26 1.74942 0.00777 0.00000 0.00673 0.00668 1.75610 A27 1.39619 -0.00341 0.00000 0.01569 0.01561 1.41180 A28 2.09404 -0.00599 0.00000 -0.00273 -0.00295 2.09109 A29 2.13043 0.00369 0.00000 -0.00089 -0.00138 2.12906 A30 2.04509 -0.00139 0.00000 -0.00365 -0.00390 2.04118 D1 0.09322 0.01547 0.00000 0.02981 0.02975 0.12297 D2 3.08668 -0.00936 0.00000 -0.02813 -0.02807 3.05861 D3 -1.77784 -0.00298 0.00000 0.00910 0.00904 -1.76880 D4 3.11740 0.00049 0.00000 -0.00098 -0.00101 3.11639 D5 -0.17232 -0.02435 0.00000 -0.05892 -0.05883 -0.23116 D6 1.24634 -0.01796 0.00000 -0.02169 -0.02172 1.22462 D7 -0.10491 -0.01449 0.00000 -0.02469 -0.02468 -0.12959 D8 -3.07900 0.01000 0.00000 0.02478 0.02470 -3.05430 D9 1.74624 0.00695 0.00000 -0.00241 -0.00241 1.74382 D10 -3.12890 0.00052 0.00000 0.00618 0.00617 -3.12273 D11 0.18019 0.02501 0.00000 0.05565 0.05555 0.23575 D12 -1.27776 0.02196 0.00000 0.02846 0.02844 -1.24932 D13 -0.94475 -0.00163 0.00000 -0.00025 -0.00025 -0.94500 D14 -3.09492 -0.00256 0.00000 -0.00265 -0.00264 -3.09755 D15 1.16310 0.00151 0.00000 -0.00037 -0.00042 1.16268 D16 -3.09071 -0.00284 0.00000 -0.00336 -0.00334 -3.09405 D17 1.04231 -0.00377 0.00000 -0.00576 -0.00572 1.03658 D18 -0.98287 0.00030 0.00000 -0.00348 -0.00350 -0.98637 D19 1.17132 -0.00010 0.00000 -0.00222 -0.00214 1.16919 D20 -0.97884 -0.00103 0.00000 -0.00461 -0.00452 -0.98336 D21 -3.00401 0.00304 0.00000 -0.00234 -0.00230 -3.00632 D22 0.97621 0.00202 0.00000 -0.00274 -0.00286 0.97335 D23 3.11731 0.00307 0.00000 0.00191 0.00185 3.11916 D24 -1.14014 0.00042 0.00000 -0.00075 -0.00088 -1.14102 D25 3.11974 0.00261 0.00000 0.00166 0.00160 3.12135 D26 -1.02234 0.00367 0.00000 0.00630 0.00631 -1.01603 D27 1.00339 0.00101 0.00000 0.00365 0.00358 1.00698 D28 -1.12998 -0.00145 0.00000 -0.00303 -0.00308 -1.13306 D29 1.01112 -0.00039 0.00000 0.00161 0.00162 1.01275 D30 3.03686 -0.00304 0.00000 -0.00105 -0.00110 3.03575 D31 -1.74242 -0.00731 0.00000 0.00393 0.00386 -1.73856 D32 0.10993 0.01516 0.00000 0.02840 0.02833 0.13826 D33 3.09538 -0.00937 0.00000 -0.02842 -0.02837 3.06701 D34 1.26287 -0.02215 0.00000 -0.02517 -0.02521 1.23766 D35 3.11522 0.00033 0.00000 -0.00070 -0.00074 3.11448 D36 -0.18252 -0.02420 0.00000 -0.05752 -0.05744 -0.23995 D37 1.74202 0.00347 0.00000 -0.00404 -0.00404 1.73798 D38 -0.12552 -0.01464 0.00000 -0.02291 -0.02290 -0.14842 D39 -3.08545 0.00989 0.00000 0.02552 0.02542 -3.06003 D40 -1.26362 0.01825 0.00000 0.02505 0.02503 -1.23859 D41 -3.13116 0.00015 0.00000 0.00617 0.00616 -3.12500 D42 0.19209 0.02467 0.00000 0.05460 0.05449 0.24658 Item Value Threshold Converged? Maximum Force 0.080370 0.000450 NO RMS Force 0.018540 0.000300 NO Maximum Displacement 0.092764 0.001800 NO RMS Displacement 0.029937 0.001200 NO Predicted change in Energy=-4.341038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051271 -0.172327 0.136666 2 1 0 -0.107318 -1.242967 0.208960 3 6 0 1.178538 0.445140 0.308624 4 1 0 2.066771 -0.150143 0.396553 5 1 0 1.309360 1.483001 0.176852 6 6 0 -1.227200 0.557645 0.048211 7 1 0 -2.165548 0.050397 -0.067407 8 1 0 -1.221433 1.601441 -0.102310 9 6 0 -0.172652 1.730155 1.872627 10 1 0 -0.126216 2.799881 1.783607 11 6 0 1.008187 1.008792 1.950456 12 1 0 1.945464 1.521227 2.049678 13 1 0 1.015612 -0.034143 2.104925 14 6 0 -1.397903 1.096796 1.711907 15 1 0 -2.295054 1.681141 1.639318 16 1 0 -1.514085 0.058585 1.859988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 C 1.386818 2.124398 0.000000 4 H 2.134043 2.440517 1.072871 0.000000 5 H 2.143138 3.072281 1.054340 1.813588 0.000000 6 C 1.386900 2.126542 2.422405 3.387116 2.703141 7 H 2.135747 2.446524 3.388234 4.262394 3.766564 8 H 2.138373 3.070635 2.695508 3.758883 2.548897 9 C 2.578320 3.407567 2.433739 3.275566 2.265634 10 H 3.398831 4.338720 3.069652 3.928836 2.525216 11 C 2.409840 3.057381 1.744229 2.208698 1.860444 12 H 3.242636 3.904219 2.185728 2.353936 1.978274 13 H 2.243074 2.513346 1.866268 2.009211 2.470927 14 C 2.430119 3.065771 3.005313 3.910113 3.136052 15 H 3.275343 3.922056 3.919730 4.891175 3.894851 16 H 2.272220 2.529609 3.131513 3.873983 3.582422 6 7 8 9 10 6 C 0.000000 7 H 1.072923 0.000000 8 H 1.054609 1.816125 0.000000 9 C 2.411503 3.249146 2.239840 0.000000 10 H 3.041609 3.891630 2.488461 1.074427 0.000000 11 C 2.969684 3.881093 3.088088 1.385931 2.126666 12 H 3.873004 4.852402 3.829716 2.135746 2.449001 13 H 3.100080 3.853044 3.542795 2.139786 3.072248 14 C 1.757188 2.202314 1.891346 1.388601 2.126693 15 H 2.221301 2.364108 2.047506 2.135749 2.444638 16 H 1.901026 2.034532 2.513297 2.143303 3.073550 11 12 13 14 15 11 C 0.000000 12 H 1.072811 0.000000 13 H 1.054338 1.812968 0.000000 14 C 2.419487 3.387083 2.694168 0.000000 15 H 3.385301 4.263327 3.757592 1.073130 0.000000 16 H 2.696837 3.760821 2.543218 1.055134 1.814193 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 -0.063928 1.272732 0.188144 2 1 0 -0.085454 1.888641 1.068389 3 6 0 -1.257988 0.763699 -0.300090 4 1 0 -2.188362 1.078519 0.131585 5 1 0 -1.309074 0.215425 -1.199212 6 6 0 1.161964 0.870719 -0.320842 7 1 0 2.069534 1.269682 0.089413 8 1 0 1.237031 0.332007 -1.224365 9 6 0 0.067774 -1.274280 -0.190168 10 1 0 0.099940 -1.876704 -1.079237 11 6 0 -1.161702 -0.869360 0.305041 12 1 0 -2.066743 -1.258840 -0.119375 13 1 0 -1.250111 -0.334124 1.209107 14 6 0 1.255458 -0.763957 0.316970 15 1 0 2.192929 -1.083928 -0.095796 16 1 0 1.290841 -0.227997 1.225157 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1600547 4.6395647 2.8151233 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 243.9936408868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.501023497 A.U. after 13 cycles Convg = 0.8207D-08 -V/T = 1.9973 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 0.006516158 -0.015422067 -0.074316173 2 1 -0.000277603 -0.000464123 0.000657663 3 6 -0.003656786 -0.001605521 -0.030208037 4 1 0.001769625 0.000193914 -0.010643519 5 1 0.012078011 0.000808596 -0.059042846 6 6 0.006085724 -0.002279390 -0.023926721 7 1 0.000800484 0.000106976 -0.012083937 8 1 -0.000114176 0.001283006 -0.057127052 9 6 -0.007694461 0.014247778 0.072790976 10 1 0.000139371 0.000513634 -0.000193820 11 6 -0.005877414 0.002012782 0.030609762 12 1 -0.000880701 0.000307080 0.013261305 13 1 -0.000378971 -0.000802886 0.060161974 14 6 0.004074921 0.002122899 0.026047293 15 1 -0.001545092 -0.000338907 0.009666054 16 1 -0.011039090 -0.000683771 0.054347077 ------------------------------------------------------------------- Cartesian Forces: Max 0.074316173 RMS 0.024457880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.058304129 RMS 0.014296212 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.04685 0.00248 0.00526 0.01431 0.02299 Eigenvalues --- 0.02828 0.02890 0.03171 0.03976 0.04245 Eigenvalues --- 0.05332 0.05656 0.06083 0.06386 0.06539 Eigenvalues --- 0.07322 0.07473 0.07672 0.07870 0.08693 Eigenvalues --- 0.12250 0.12411 0.14545 0.14600 0.18168 Eigenvalues --- 0.19760 0.26145 0.31511 0.33511 0.35768 Eigenvalues --- 0.36346 0.38719 0.38974 0.39144 0.39227 Eigenvalues --- 0.39361 0.39383 0.39589 0.44941 0.46499 Eigenvalues --- 0.51384 0.531351000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 A27 D7 1 0.35750 -0.31363 0.19179 -0.18083 0.18051 D35 A15 D38 D32 D41 1 0.17794 -0.17632 0.17135 0.17018 0.16685 RFO step: Lambda0=2.011068442D-06 Lambda=-8.63106193D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02795366 RMS(Int)= 0.00029260 Iteration 2 RMS(Cart)= 0.00024811 RMS(Int)= 0.00018222 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00052 0.00000 0.00019 0.00019 2.03078 R2 2.62071 0.00675 0.00000 0.00019 0.00020 2.62090 R3 2.62086 0.00538 0.00000 0.00097 0.00097 2.62183 R4 2.02743 0.00049 0.00000 0.00089 0.00089 2.02833 R5 1.99241 -0.00821 0.00000 0.00187 0.00182 1.99424 R6 3.29612 0.05830 0.00000 0.08103 0.08088 3.37700 R7 3.52674 0.04594 0.00000 0.11622 0.11630 3.64304 R8 3.51573 0.04584 0.00000 0.11689 0.11700 3.63273 R9 2.02753 0.00055 0.00000 0.00106 0.00106 2.02859 R10 1.99292 -0.00769 0.00000 0.00220 0.00217 1.99510 R11 3.32060 0.05452 0.00000 0.07597 0.07584 3.39644 R12 3.59242 0.04155 0.00000 0.10859 0.10869 3.70111 R13 3.57413 0.04263 0.00000 0.11066 0.11072 3.68485 R14 2.03037 0.00053 0.00000 0.00027 0.00027 2.03064 R15 2.61903 0.00619 0.00000 0.00076 0.00076 2.61979 R16 2.62408 0.00553 0.00000 0.00016 0.00016 2.62423 R17 2.02732 0.00060 0.00000 0.00093 0.00093 2.02825 R18 1.99241 -0.00852 0.00000 0.00201 0.00198 1.99439 R19 2.02792 0.00045 0.00000 0.00095 0.00095 2.02887 R20 1.99391 -0.00746 0.00000 0.00201 0.00197 1.99588 A1 2.07320 0.00255 0.00000 0.00168 0.00165 2.07485 A2 2.07657 0.00248 0.00000 0.00129 0.00126 2.07784 A3 2.12404 -0.00659 0.00000 -0.00672 -0.00706 2.11699 A4 2.09127 -0.00410 0.00000 -0.00249 -0.00278 2.08849 A5 2.13272 0.00189 0.00000 -0.00365 -0.00428 2.12844 A6 1.74567 0.01102 0.00000 0.01437 0.01448 1.76015 A7 2.04170 -0.00129 0.00000 -0.00359 -0.00401 2.03769 A8 1.75485 0.00613 0.00000 0.00694 0.00694 1.76179 A9 1.38132 0.00033 0.00000 0.02662 0.02657 1.40790 A10 2.09390 -0.00423 0.00000 -0.00338 -0.00369 2.09021 A11 2.12399 0.00245 0.00000 -0.00319 -0.00373 2.12025 A12 1.75532 0.00673 0.00000 0.01042 0.01052 1.76584 A13 2.04578 -0.00181 0.00000 -0.00373 -0.00424 2.04154 A14 1.73364 0.01036 0.00000 0.01272 0.01274 1.74638 A15 1.40198 0.00010 0.00000 0.02537 0.02532 1.42730 A16 2.07835 0.00212 0.00000 0.00058 0.00057 2.07892 A17 2.07449 0.00213 0.00000 0.00114 0.00113 2.07562 A18 2.11869 -0.00596 0.00000 -0.00569 -0.00602 2.11267 A19 1.77068 0.00544 0.00000 0.00872 0.00883 1.77950 A20 1.72752 0.01158 0.00000 0.01282 0.01285 1.74038 A21 1.38733 0.00045 0.00000 0.02624 0.02618 1.41351 A22 2.09550 -0.00430 0.00000 -0.00339 -0.00368 2.09182 A23 2.12832 0.00217 0.00000 -0.00320 -0.00371 2.12461 A24 2.04069 -0.00143 0.00000 -0.00332 -0.00384 2.03685 A25 1.73535 0.01193 0.00000 0.01541 0.01551 1.75086 A26 1.75610 0.00552 0.00000 0.00740 0.00740 1.76350 A27 1.41180 -0.00055 0.00000 0.02430 0.02427 1.43606 A28 2.09109 -0.00408 0.00000 -0.00289 -0.00318 2.08791 A29 2.12906 0.00170 0.00000 -0.00415 -0.00475 2.12430 A30 2.04118 -0.00141 0.00000 -0.00363 -0.00404 2.03714 D1 0.12297 0.01212 0.00000 0.02683 0.02679 0.14976 D2 3.05861 -0.00843 0.00000 -0.03019 -0.03008 3.02853 D3 -1.76880 -0.00108 0.00000 0.00983 0.00978 -1.75902 D4 3.11639 0.00016 0.00000 -0.00260 -0.00262 3.11377 D5 -0.23116 -0.02038 0.00000 -0.05961 -0.05949 -0.29064 D6 1.22462 -0.01303 0.00000 -0.01959 -0.01963 1.20500 D7 -0.12959 -0.01142 0.00000 -0.02790 -0.02785 -0.15744 D8 -3.05430 0.00854 0.00000 0.02906 0.02898 -3.02532 D9 1.74382 0.00403 0.00000 -0.00682 -0.00677 1.73705 D10 -3.12273 0.00055 0.00000 0.00155 0.00158 -3.12116 D11 0.23575 0.02051 0.00000 0.05851 0.05840 0.29415 D12 -1.24932 0.01600 0.00000 0.02263 0.02265 -1.22667 D13 -0.94500 -0.00053 0.00000 0.00174 0.00172 -0.94328 D14 -3.09755 -0.00170 0.00000 -0.00189 -0.00186 -3.09941 D15 1.16268 0.00123 0.00000 0.00092 0.00088 1.16355 D16 -3.09405 -0.00191 0.00000 -0.00276 -0.00272 -3.09677 D17 1.03658 -0.00307 0.00000 -0.00638 -0.00630 1.03028 D18 -0.98637 -0.00015 0.00000 -0.00358 -0.00357 -0.98994 D19 1.16919 0.00014 0.00000 -0.00127 -0.00119 1.16799 D20 -0.98336 -0.00103 0.00000 -0.00489 -0.00478 -0.98814 D21 -3.00632 0.00189 0.00000 -0.00209 -0.00204 -3.00836 D22 0.97335 0.00056 0.00000 -0.00216 -0.00216 0.97119 D23 3.11916 0.00193 0.00000 0.00222 0.00219 3.12136 D24 -1.14102 -0.00007 0.00000 0.00104 0.00096 -1.14006 D25 3.12135 0.00161 0.00000 0.00174 0.00171 3.12306 D26 -1.01603 0.00297 0.00000 0.00612 0.00606 -1.00997 D27 1.00698 0.00098 0.00000 0.00494 0.00483 1.01181 D28 -1.13306 -0.00136 0.00000 -0.00093 -0.00091 -1.13397 D29 1.01275 0.00000 0.00000 0.00345 0.00344 1.01619 D30 3.03575 -0.00199 0.00000 0.00227 0.00221 3.03796 D31 -1.73856 -0.00425 0.00000 0.00485 0.00480 -1.73376 D32 0.13826 0.01185 0.00000 0.02503 0.02498 0.16324 D33 3.06701 -0.00840 0.00000 -0.03114 -0.03106 3.03595 D34 1.23766 -0.01604 0.00000 -0.02295 -0.02298 1.21468 D35 3.11448 0.00006 0.00000 -0.00278 -0.00280 3.11168 D36 -0.23995 -0.02019 0.00000 -0.05894 -0.05884 -0.29880 D37 1.73798 0.00160 0.00000 -0.00744 -0.00739 1.73059 D38 -0.14842 -0.01142 0.00000 -0.02545 -0.02541 -0.17383 D39 -3.06003 0.00844 0.00000 0.03032 0.03020 -3.02983 D40 -1.23859 0.01336 0.00000 0.02036 0.02038 -1.21821 D41 -3.12500 0.00034 0.00000 0.00234 0.00237 -3.12263 D42 0.24658 0.02021 0.00000 0.05811 0.05798 0.30456 Item Value Threshold Converged? Maximum Force 0.058304 0.000450 NO RMS Force 0.014296 0.000300 NO Maximum Displacement 0.094983 0.001800 NO RMS Displacement 0.028046 0.001200 NO Predicted change in Energy=-3.350957D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049563 -0.184760 0.103128 2 1 0 -0.106055 -1.255159 0.180031 3 6 0 1.176318 0.436465 0.289809 4 1 0 2.066478 -0.158019 0.368979 5 1 0 1.308743 1.470748 0.127350 6 6 0 -1.225141 0.548350 0.029052 7 1 0 -2.162598 0.040770 -0.097053 8 1 0 -1.215781 1.588560 -0.151233 9 6 0 -0.174466 1.741851 1.906397 10 1 0 -0.127600 2.811474 1.814670 11 6 0 1.006143 1.018030 1.970969 12 1 0 1.942274 1.531454 2.080667 13 1 0 1.010750 -0.021143 2.155188 14 6 0 -1.395965 1.105438 1.729295 15 1 0 -2.294437 1.689643 1.664963 16 1 0 -1.513849 0.070919 1.906443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074644 0.000000 3 C 1.386923 2.125587 0.000000 4 H 2.132844 2.441171 1.073343 0.000000 5 H 2.141562 3.071644 1.055306 1.812576 0.000000 6 C 1.387415 2.127861 2.418164 3.383677 2.698342 7 H 2.134444 2.446543 3.384463 4.259318 3.761037 8 H 2.137622 3.070499 2.691464 3.754250 2.542580 9 C 2.641820 3.459348 2.478307 3.315870 2.332041 10 H 3.451504 4.382922 3.109030 3.965084 2.589918 11 C 2.459685 3.100295 1.787029 2.252504 1.922355 12 H 3.289903 3.946299 2.234470 2.408240 2.054383 13 H 2.315596 2.582885 1.927811 2.079384 2.535087 14 C 2.474233 3.104272 3.022628 3.928778 3.164668 15 H 3.315445 3.958017 3.937974 4.910297 3.923656 16 H 2.336975 2.592462 3.159766 3.903197 3.618248 6 7 8 9 10 6 C 0.000000 7 H 1.073483 0.000000 8 H 1.055759 1.815228 0.000000 9 C 2.460242 3.295475 2.311207 0.000000 10 H 3.084600 3.933535 2.558208 1.074571 0.000000 11 C 2.995041 3.908026 3.125091 1.386335 2.127497 12 H 3.899761 4.880017 3.867551 2.134297 2.448180 13 H 3.137513 3.891858 3.587223 2.138874 3.071728 14 C 1.797319 2.248731 1.949938 1.388685 2.127579 15 H 2.263217 2.416788 2.114777 2.134313 2.444606 16 H 1.958543 2.106129 2.574123 2.141486 3.072580 11 12 13 14 15 11 C 0.000000 12 H 1.073303 0.000000 13 H 1.055385 1.812139 0.000000 14 C 2.415817 3.383606 2.691254 0.000000 15 H 3.382090 4.259994 3.753848 1.073632 0.000000 16 H 2.692869 3.756102 2.538493 1.056176 1.813257 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 -0.066487 1.303578 0.196956 2 1 0 -0.089025 1.901843 1.089385 3 6 0 -1.256423 0.786239 -0.292907 4 1 0 -2.188670 1.099112 0.137317 5 1 0 -1.306257 0.278379 -1.216631 6 6 0 1.159064 0.898406 -0.311750 7 1 0 2.065687 1.300940 0.098575 8 1 0 1.233326 0.399690 -1.239325 9 6 0 0.070308 -1.304900 -0.198442 10 1 0 0.103363 -1.891108 -1.098426 11 6 0 -1.158978 -0.897914 0.296675 12 1 0 -2.062787 -1.291138 -0.128160 13 1 0 -1.247334 -0.402795 1.224516 14 6 0 1.254200 -0.785706 0.308789 15 1 0 2.193024 -1.104018 -0.103489 16 1 0 1.288564 -0.289123 1.240311 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9326853 4.6467464 2.7518858 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 241.8577023681 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.535005948 A.U. after 12 cycles Convg = 0.3346D-08 -V/T = 1.9982 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 0.005504859 -0.008594599 -0.058470439 2 1 -0.000288588 -0.000201869 0.000949645 3 6 -0.003689390 -0.000882802 -0.021394237 4 1 0.001590795 0.000626223 -0.007983687 5 1 0.009886529 0.000987137 -0.049575039 6 6 0.005095661 -0.001484549 -0.016237752 7 1 0.000439368 0.000683524 -0.009060812 8 1 0.000189032 0.001309838 -0.047935653 9 6 -0.006099758 0.007668194 0.057116680 10 1 0.000161094 0.000250499 -0.000519327 11 6 -0.005033000 0.001266033 0.021748754 12 1 -0.000465930 -0.000283237 0.009872141 13 1 -0.000625837 -0.000994840 0.050302654 14 6 0.003835623 0.001259460 0.018183199 15 1 -0.001398647 -0.000772214 0.007239281 16 1 -0.009101810 -0.000836799 0.045764592 ------------------------------------------------------------------- Cartesian Forces: Max 0.058470439 RMS 0.019558286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042030107 RMS 0.011006895 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.04671 0.00246 0.00530 0.01426 0.02382 Eigenvalues --- 0.02827 0.02881 0.03190 0.03961 0.04231 Eigenvalues --- 0.05327 0.05641 0.06071 0.06344 0.06531 Eigenvalues --- 0.07136 0.07318 0.07478 0.07808 0.08675 Eigenvalues --- 0.11803 0.12236 0.14454 0.14517 0.18125 Eigenvalues --- 0.19730 0.25760 0.31426 0.33500 0.35763 Eigenvalues --- 0.36333 0.38542 0.38973 0.39141 0.39224 Eigenvalues --- 0.39360 0.39381 0.39583 0.44922 0.46391 Eigenvalues --- 0.51207 0.531181000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 A27 D7 1 0.35571 -0.31308 0.19044 -0.18174 0.17924 A15 D35 D38 D32 D41 1 -0.17725 0.17668 0.16995 0.16854 0.16558 RFO step: Lambda0=3.887910617D-07 Lambda=-6.64379194D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.02644293 RMS(Int)= 0.00032064 Iteration 2 RMS(Cart)= 0.00025194 RMS(Int)= 0.00019559 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00019559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03078 0.00028 0.00000 0.00015 0.00015 2.03094 R2 2.62090 0.00440 0.00000 0.00149 0.00149 2.62240 R3 2.62183 0.00343 0.00000 0.00068 0.00068 2.62251 R4 2.02833 0.00038 0.00000 0.00097 0.00097 2.02930 R5 1.99424 -0.00503 0.00000 0.00350 0.00347 1.99771 R6 3.37700 0.04203 0.00000 0.06871 0.06861 3.44561 R7 3.64304 0.03732 0.00000 0.11818 0.11822 3.76126 R8 3.63273 0.03735 0.00000 0.11917 0.11924 3.75197 R9 2.02859 0.00036 0.00000 0.00084 0.00084 2.02943 R10 1.99510 -0.00475 0.00000 0.00340 0.00338 1.99847 R11 3.39644 0.03917 0.00000 0.06647 0.06637 3.46281 R12 3.70111 0.03393 0.00000 0.10984 0.10992 3.81103 R13 3.68485 0.03474 0.00000 0.11204 0.11208 3.79693 R14 2.03064 0.00030 0.00000 0.00028 0.00028 2.03092 R15 2.61979 0.00393 0.00000 0.00168 0.00169 2.62148 R16 2.62423 0.00355 0.00000 -0.00023 -0.00024 2.62400 R17 2.02825 0.00047 0.00000 0.00106 0.00106 2.02931 R18 1.99439 -0.00526 0.00000 0.00346 0.00345 1.99784 R19 2.02887 0.00032 0.00000 0.00082 0.00082 2.02969 R20 1.99588 -0.00460 0.00000 0.00319 0.00315 1.99903 A1 2.07485 0.00152 0.00000 0.00081 0.00078 2.07563 A2 2.07784 0.00143 0.00000 0.00046 0.00043 2.07826 A3 2.11699 -0.00442 0.00000 -0.00572 -0.00604 2.11095 A4 2.08849 -0.00275 0.00000 -0.00221 -0.00251 2.08598 A5 2.12844 0.00046 0.00000 -0.00653 -0.00724 2.12120 A6 1.76015 0.00778 0.00000 0.01203 0.01213 1.77228 A7 2.03769 -0.00137 0.00000 -0.00448 -0.00500 2.03269 A8 1.76179 0.00424 0.00000 0.00638 0.00640 1.76819 A9 1.40790 0.00220 0.00000 0.03281 0.03281 1.44071 A10 2.09021 -0.00280 0.00000 -0.00195 -0.00223 2.08799 A11 2.12025 0.00091 0.00000 -0.00557 -0.00614 2.11411 A12 1.76584 0.00482 0.00000 0.00901 0.00911 1.77494 A13 2.04154 -0.00183 0.00000 -0.00565 -0.00618 2.03536 A14 1.74638 0.00720 0.00000 0.01003 0.01004 1.75642 A15 1.42730 0.00199 0.00000 0.02996 0.02995 1.45725 A16 2.07892 0.00117 0.00000 -0.00045 -0.00046 2.07847 A17 2.07562 0.00120 0.00000 0.00032 0.00030 2.07592 A18 2.11267 -0.00394 0.00000 -0.00435 -0.00466 2.10802 A19 1.77950 0.00384 0.00000 0.00704 0.00714 1.78664 A20 1.74038 0.00812 0.00000 0.01151 0.01156 1.75193 A21 1.41351 0.00224 0.00000 0.03231 0.03229 1.44580 A22 2.09182 -0.00289 0.00000 -0.00314 -0.00344 2.08838 A23 2.12461 0.00071 0.00000 -0.00615 -0.00672 2.11789 A24 2.03685 -0.00150 0.00000 -0.00400 -0.00461 2.03224 A25 1.75086 0.00845 0.00000 0.01278 0.01287 1.76373 A26 1.76350 0.00377 0.00000 0.00564 0.00564 1.76914 A27 1.43606 0.00151 0.00000 0.02883 0.02884 1.46491 A28 2.08791 -0.00269 0.00000 -0.00145 -0.00170 2.08621 A29 2.12430 0.00031 0.00000 -0.00670 -0.00732 2.11698 A30 2.03714 -0.00147 0.00000 -0.00517 -0.00559 2.03155 D1 0.14976 0.00943 0.00000 0.02790 0.02784 0.17760 D2 3.02853 -0.00729 0.00000 -0.03241 -0.03228 2.99625 D3 -1.75902 0.00014 0.00000 0.01295 0.01288 -1.74614 D4 3.11377 -0.00001 0.00000 -0.00103 -0.00107 3.11271 D5 -0.29064 -0.01673 0.00000 -0.06134 -0.06119 -0.35183 D6 1.20500 -0.00930 0.00000 -0.01598 -0.01603 1.18897 D7 -0.15744 -0.00895 0.00000 -0.02683 -0.02678 -0.18422 D8 -3.02532 0.00736 0.00000 0.03064 0.03055 -2.99477 D9 1.73705 0.00194 0.00000 -0.00935 -0.00929 1.72776 D10 -3.12116 0.00050 0.00000 0.00211 0.00214 -3.11902 D11 0.29415 0.01680 0.00000 0.05958 0.05946 0.35362 D12 -1.22667 0.01139 0.00000 0.01959 0.01962 -1.20704 D13 -0.94328 0.00013 0.00000 0.00131 0.00123 -0.94206 D14 -3.09941 -0.00106 0.00000 -0.00196 -0.00195 -3.10136 D15 1.16355 0.00097 0.00000 -0.00048 -0.00056 1.16300 D16 -3.09677 -0.00120 0.00000 -0.00288 -0.00285 -3.09962 D17 1.03028 -0.00239 0.00000 -0.00615 -0.00602 1.02426 D18 -0.98994 -0.00036 0.00000 -0.00467 -0.00463 -0.99457 D19 1.16799 0.00028 0.00000 -0.00218 -0.00214 1.16585 D20 -0.98814 -0.00091 0.00000 -0.00545 -0.00531 -0.99345 D21 -3.00836 0.00112 0.00000 -0.00397 -0.00392 -3.01228 D22 0.97119 -0.00019 0.00000 -0.00316 -0.00311 0.96808 D23 3.12136 0.00119 0.00000 0.00173 0.00171 3.12307 D24 -1.14006 -0.00029 0.00000 0.00050 0.00045 -1.13961 D25 3.12306 0.00099 0.00000 0.00136 0.00134 3.12439 D26 -1.00997 0.00237 0.00000 0.00625 0.00616 -1.00381 D27 1.01181 0.00089 0.00000 0.00502 0.00490 1.01671 D28 -1.13397 -0.00115 0.00000 -0.00134 -0.00131 -1.13528 D29 1.01619 0.00023 0.00000 0.00356 0.00351 1.01970 D30 3.03796 -0.00126 0.00000 0.00233 0.00225 3.04021 D31 -1.73376 -0.00215 0.00000 0.00834 0.00826 -1.72550 D32 0.16324 0.00919 0.00000 0.02591 0.02585 0.18909 D33 3.03595 -0.00727 0.00000 -0.03326 -0.03316 3.00279 D34 1.21468 -0.01141 0.00000 -0.01844 -0.01850 1.19618 D35 3.11168 -0.00007 0.00000 -0.00087 -0.00091 3.11077 D36 -0.29880 -0.01653 0.00000 -0.06004 -0.05992 -0.35872 D37 1.73059 0.00027 0.00000 -0.00939 -0.00934 1.72125 D38 -0.17383 -0.00887 0.00000 -0.02418 -0.02414 -0.19797 D39 -3.02983 0.00727 0.00000 0.03155 0.03142 -2.99841 D40 -1.21821 0.00952 0.00000 0.01742 0.01746 -1.20075 D41 -3.12263 0.00037 0.00000 0.00263 0.00266 -3.11997 D42 0.30456 0.01651 0.00000 0.05837 0.05822 0.36278 Item Value Threshold Converged? Maximum Force 0.042030 0.000450 NO RMS Force 0.011007 0.000300 NO Maximum Displacement 0.097251 0.001800 NO RMS Displacement 0.026515 0.001200 NO Predicted change in Energy=-2.586763D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047859 -0.193803 0.072785 2 1 0 -0.104664 -1.263827 0.155590 3 6 0 1.174940 0.430934 0.273320 4 1 0 2.067148 -0.162575 0.343200 5 1 0 1.308508 1.460930 0.076297 6 6 0 -1.223398 0.541274 0.012037 7 1 0 -2.160368 0.034180 -0.123121 8 1 0 -1.210140 1.577039 -0.201083 9 6 0 -0.176276 1.749929 1.936705 10 1 0 -0.128386 2.819302 1.840972 11 6 0 1.004674 1.023972 1.989091 12 1 0 1.939623 1.538279 2.109691 13 1 0 1.005073 -0.010609 2.206651 14 6 0 -1.394622 1.112015 1.744889 15 1 0 -2.294506 1.695570 1.687571 16 1 0 -1.514495 0.082010 1.954061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074725 0.000000 3 C 1.387713 2.126842 0.000000 4 H 2.132453 2.442277 1.073858 0.000000 5 H 2.139599 3.070446 1.057143 1.811778 0.000000 6 C 1.387775 2.128512 2.415050 3.381237 2.694520 7 H 2.133787 2.447125 3.382137 4.257705 3.756125 8 H 2.135833 3.069171 2.688349 3.750082 2.536534 9 C 2.696068 3.501460 2.516422 3.351101 2.397753 10 H 3.494535 4.417354 3.140143 3.994406 2.650267 11 C 2.502605 3.134705 1.823336 2.290350 1.985454 12 H 3.331544 3.981132 2.276667 2.455536 2.130488 13 H 2.386548 2.647437 1.990373 2.150243 2.606897 14 C 2.512939 3.135998 3.038426 3.946284 3.195755 15 H 3.350327 3.987531 3.954297 4.927886 3.953855 16 H 2.401311 2.652056 3.190564 3.934827 3.660159 6 7 8 9 10 6 C 0.000000 7 H 1.073930 0.000000 8 H 1.057547 1.813677 0.000000 9 C 2.502330 3.335161 2.380946 0.000000 10 H 3.119850 3.967809 2.623623 1.074717 0.000000 11 C 3.017622 3.931744 3.163565 1.387227 2.128139 12 H 3.924139 4.904864 3.906685 2.133482 2.447426 13 H 3.176002 3.930631 3.636617 2.137277 3.070318 14 C 1.832440 2.288570 2.009250 1.388559 2.127772 15 H 2.299366 2.461059 2.181035 2.133524 2.445073 16 H 2.016710 2.175804 2.640528 2.138477 3.070318 11 12 13 14 15 11 C 0.000000 12 H 1.073866 0.000000 13 H 1.057209 1.811585 0.000000 14 C 2.413297 3.381120 2.689246 0.000000 15 H 3.380317 4.258025 3.750695 1.074064 0.000000 16 H 2.689745 3.751782 2.533891 1.057843 1.811908 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 -0.070175 1.329819 0.205747 2 1 0 -0.094246 1.909251 1.110574 3 6 0 -1.256384 0.803851 -0.286203 4 1 0 -2.190778 1.114489 0.142263 5 1 0 -1.304169 0.340326 -1.235103 6 6 0 1.155625 0.923880 -0.302731 7 1 0 2.061367 1.329292 0.107877 8 1 0 1.229045 0.468620 -1.254441 9 6 0 0.074087 -1.330606 -0.206700 10 1 0 0.107822 -1.899421 -1.117923 11 6 0 -1.155918 -0.923459 0.289002 12 1 0 -2.058201 -1.321638 -0.135881 13 1 0 -1.243136 -0.472329 1.241139 14 6 0 1.254374 -0.803594 0.300525 15 1 0 2.194898 -1.118307 -0.111766 16 1 0 1.287742 -0.349626 1.255424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7487029 4.6472276 2.6977543 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 240.0012256239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.561206499 A.U. after 12 cycles Convg = 0.2807D-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 0.004508731 -0.004222773 -0.045141072 2 1 -0.000274130 -0.000051463 0.001142252 3 6 -0.003474434 0.000317765 -0.014733922 4 1 0.001380533 0.000896270 -0.005911494 5 1 0.008030292 0.000752805 -0.040855566 6 6 0.004314252 -0.000460832 -0.011097745 7 1 0.000175176 0.000897339 -0.006700838 8 1 0.000259401 0.001073657 -0.039443173 9 6 -0.004703350 0.003745160 0.044043639 10 1 0.000178709 0.000087246 -0.000757997 11 6 -0.004233656 0.000008386 0.014993863 12 1 -0.000211219 -0.000693511 0.007252936 13 1 -0.000625525 -0.000833794 0.041333775 14 6 0.003368176 0.000143033 0.012798558 15 1 -0.001212689 -0.000918818 0.005342963 16 1 -0.007480265 -0.000740470 0.037733821 ------------------------------------------------------------------- Cartesian Forces: Max 0.045141072 RMS 0.015472777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029923367 RMS 0.008420831 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.04654 0.00243 0.00532 0.01420 0.02450 Eigenvalues --- 0.02826 0.02868 0.03201 0.03944 0.04215 Eigenvalues --- 0.05322 0.05623 0.06054 0.06160 0.06522 Eigenvalues --- 0.06596 0.07307 0.07442 0.07791 0.08654 Eigenvalues --- 0.11455 0.12214 0.14355 0.14422 0.18086 Eigenvalues --- 0.19693 0.25612 0.31305 0.33485 0.35759 Eigenvalues --- 0.36311 0.38453 0.38971 0.39140 0.39223 Eigenvalues --- 0.39359 0.39378 0.39580 0.44911 0.46259 Eigenvalues --- 0.51122 0.530991000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 A27 A15 1 0.35503 -0.31138 0.18927 -0.18263 -0.17812 D7 D35 D38 D32 R16 1 0.17784 0.17547 0.16831 0.16733 -0.16490 RFO step: Lambda0=2.326499883D-07 Lambda=-5.03192661D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.450 Iteration 1 RMS(Cart)= 0.02529421 RMS(Int)= 0.00035305 Iteration 2 RMS(Cart)= 0.00026898 RMS(Int)= 0.00020619 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03094 0.00015 0.00000 0.00023 0.00023 2.03117 R2 2.62240 0.00280 0.00000 0.00139 0.00139 2.62379 R3 2.62251 0.00212 0.00000 0.00153 0.00153 2.62404 R4 2.02930 0.00027 0.00000 0.00090 0.00090 2.03020 R5 1.99771 -0.00301 0.00000 0.00423 0.00421 2.00192 R6 3.44561 0.02955 0.00000 0.05927 0.05921 3.50482 R7 3.76126 0.02982 0.00000 0.11908 0.11909 3.88035 R8 3.75197 0.02992 0.00000 0.12013 0.12018 3.87214 R9 2.02943 0.00027 0.00000 0.00092 0.00092 2.03035 R10 1.99847 -0.00281 0.00000 0.00433 0.00432 2.00280 R11 3.46281 0.02771 0.00000 0.05606 0.05601 3.51882 R12 3.81103 0.02734 0.00000 0.11104 0.11109 3.92212 R13 3.79693 0.02794 0.00000 0.11312 0.11313 3.91006 R14 2.03092 0.00016 0.00000 0.00025 0.00025 2.03117 R15 2.62148 0.00252 0.00000 0.00192 0.00192 2.62340 R16 2.62400 0.00234 0.00000 0.00118 0.00117 2.62517 R17 2.02931 0.00030 0.00000 0.00095 0.00095 2.03026 R18 1.99784 -0.00311 0.00000 0.00433 0.00433 2.00216 R19 2.02969 0.00023 0.00000 0.00085 0.00085 2.03054 R20 1.99903 -0.00268 0.00000 0.00428 0.00426 2.00329 A1 2.07563 0.00079 0.00000 0.00011 0.00008 2.07571 A2 2.07826 0.00069 0.00000 -0.00050 -0.00053 2.07773 A3 2.11095 -0.00281 0.00000 -0.00467 -0.00497 2.10598 A4 2.08598 -0.00176 0.00000 -0.00143 -0.00171 2.08427 A5 2.12120 -0.00045 0.00000 -0.00895 -0.00968 2.11152 A6 1.77228 0.00535 0.00000 0.00965 0.00975 1.78203 A7 2.03269 -0.00143 0.00000 -0.00609 -0.00665 2.02605 A8 1.76819 0.00280 0.00000 0.00504 0.00506 1.77325 A9 1.44071 0.00334 0.00000 0.03741 0.03746 1.47817 A10 2.08799 -0.00177 0.00000 -0.00195 -0.00222 2.08577 A11 2.11411 -0.00008 0.00000 -0.00771 -0.00833 2.10578 A12 1.77494 0.00328 0.00000 0.00723 0.00733 1.78227 A13 2.03536 -0.00177 0.00000 -0.00681 -0.00740 2.02796 A14 1.75642 0.00489 0.00000 0.00868 0.00870 1.76512 A15 1.45725 0.00304 0.00000 0.03507 0.03509 1.49234 A16 2.07847 0.00055 0.00000 -0.00079 -0.00080 2.07767 A17 2.07592 0.00061 0.00000 -0.00018 -0.00019 2.07573 A18 2.10802 -0.00255 0.00000 -0.00401 -0.00429 2.10372 A19 1.78664 0.00261 0.00000 0.00575 0.00585 1.79249 A20 1.75193 0.00551 0.00000 0.00940 0.00944 1.76137 A21 1.44580 0.00331 0.00000 0.03684 0.03687 1.48267 A22 2.08838 -0.00186 0.00000 -0.00244 -0.00272 2.08567 A23 2.11789 -0.00022 0.00000 -0.00808 -0.00870 2.10919 A24 2.03224 -0.00155 0.00000 -0.00602 -0.00666 2.02558 A25 1.76373 0.00580 0.00000 0.01054 0.01062 1.77435 A26 1.76914 0.00248 0.00000 0.00490 0.00491 1.77405 A27 1.46491 0.00268 0.00000 0.03398 0.03403 1.49893 A28 2.08621 -0.00170 0.00000 -0.00147 -0.00172 2.08449 A29 2.11698 -0.00052 0.00000 -0.00854 -0.00920 2.10778 A30 2.03155 -0.00146 0.00000 -0.00651 -0.00699 2.02456 D1 0.17760 0.00724 0.00000 0.02741 0.02734 0.20495 D2 2.99625 -0.00620 0.00000 -0.03335 -0.03319 2.96306 D3 -1.74614 0.00093 0.00000 0.01529 0.01522 -1.73092 D4 3.11271 -0.00008 0.00000 -0.00077 -0.00081 3.11189 D5 -0.35183 -0.01353 0.00000 -0.06152 -0.06135 -0.41318 D6 1.18897 -0.00640 0.00000 -0.01288 -0.01294 1.17603 D7 -0.18422 -0.00691 0.00000 -0.02739 -0.02732 -0.21154 D8 -2.99477 0.00613 0.00000 0.03169 0.03158 -2.96319 D9 1.72776 0.00056 0.00000 -0.01268 -0.01261 1.71515 D10 -3.11902 0.00042 0.00000 0.00075 0.00080 -3.11822 D11 0.35362 0.01345 0.00000 0.05984 0.05970 0.41332 D12 -1.20704 0.00788 0.00000 0.01547 0.01551 -1.19153 D13 -0.94206 0.00040 0.00000 0.00119 0.00107 -0.94099 D14 -3.10136 -0.00066 0.00000 -0.00189 -0.00187 -3.10323 D15 1.16300 0.00073 0.00000 -0.00053 -0.00062 1.16238 D16 -3.09962 -0.00075 0.00000 -0.00278 -0.00276 -3.10238 D17 1.02426 -0.00181 0.00000 -0.00586 -0.00570 1.01856 D18 -0.99457 -0.00042 0.00000 -0.00451 -0.00444 -0.99902 D19 1.16585 0.00031 0.00000 -0.00227 -0.00225 1.16361 D20 -0.99345 -0.00075 0.00000 -0.00534 -0.00519 -0.99864 D21 -3.01228 0.00064 0.00000 -0.00399 -0.00393 -3.01621 D22 0.96808 -0.00054 0.00000 -0.00253 -0.00242 0.96566 D23 3.12307 0.00068 0.00000 0.00158 0.00157 3.12463 D24 -1.13961 -0.00040 0.00000 0.00068 0.00065 -1.13895 D25 3.12439 0.00056 0.00000 0.00122 0.00120 3.12560 D26 -1.00381 0.00178 0.00000 0.00532 0.00519 -0.99862 D27 1.01671 0.00070 0.00000 0.00442 0.00428 1.02098 D28 -1.13528 -0.00095 0.00000 -0.00065 -0.00059 -1.13588 D29 1.01970 0.00027 0.00000 0.00345 0.00339 1.02309 D30 3.04021 -0.00081 0.00000 0.00256 0.00248 3.04270 D31 -1.72550 -0.00072 0.00000 0.01077 0.01070 -1.71481 D32 0.18909 0.00704 0.00000 0.02520 0.02513 0.21422 D33 3.00279 -0.00619 0.00000 -0.03485 -0.03473 2.96805 D34 1.19618 -0.00787 0.00000 -0.01518 -0.01523 1.18094 D35 3.11077 -0.00012 0.00000 -0.00075 -0.00080 3.10997 D36 -0.35872 -0.01334 0.00000 -0.06080 -0.06066 -0.41938 D37 1.72125 -0.00056 0.00000 -0.01204 -0.01198 1.70927 D38 -0.19797 -0.00680 0.00000 -0.02451 -0.02445 -0.22242 D39 -2.99841 0.00604 0.00000 0.03301 0.03287 -2.96555 D40 -1.20075 0.00659 0.00000 0.01395 0.01400 -1.18675 D41 -3.11997 0.00035 0.00000 0.00148 0.00153 -3.11844 D42 0.36278 0.01319 0.00000 0.05900 0.05884 0.42162 Item Value Threshold Converged? Maximum Force 0.029923 0.000450 NO RMS Force 0.008421 0.000300 NO Maximum Displacement 0.098940 0.001800 NO RMS Displacement 0.025355 0.001200 NO Predicted change in Energy=-1.981366D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046071 -0.199560 0.045590 2 1 0 -0.103645 -1.269071 0.135741 3 6 0 1.174181 0.427690 0.258516 4 1 0 2.068391 -0.164609 0.319880 5 1 0 1.309089 1.451937 0.024032 6 6 0 -1.222090 0.537176 -0.003010 7 1 0 -2.158425 0.030380 -0.147229 8 1 0 -1.204499 1.567249 -0.251792 9 6 0 -0.177949 1.755199 1.964016 10 1 0 -0.129084 2.824198 1.863231 11 6 0 1.003545 1.027468 2.005213 12 1 0 1.937566 1.542058 2.135848 13 1 0 0.999440 -0.001176 2.259008 14 6 0 -1.393955 1.115720 1.758549 15 1 0 -2.295236 1.698614 1.708450 16 1 0 -1.516007 0.091346 2.002613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074847 0.000000 3 C 1.388450 2.127654 0.000000 4 H 2.132464 2.443662 1.074334 0.000000 5 H 2.136437 3.067928 1.059371 1.810328 0.000000 6 C 1.388583 2.129014 2.412986 3.379945 2.691539 7 H 2.133564 2.447604 3.380644 4.257016 3.751507 8 H 2.133542 3.067046 2.686471 3.746725 2.531303 9 C 2.742050 3.534731 2.549367 3.381552 2.463085 10 H 3.528997 4.442940 3.164943 4.017935 2.708153 11 C 2.539176 3.161470 1.854670 2.322777 2.049051 12 H 3.367080 4.008668 2.312779 2.495510 2.205192 13 H 2.455946 2.707882 2.053394 2.220267 2.683754 14 C 2.545777 3.160005 3.052672 3.961925 3.229247 15 H 3.380371 4.010441 3.969183 4.943781 3.986134 16 H 2.464808 2.707529 3.223680 3.967999 3.707715 6 7 8 9 10 6 C 0.000000 7 H 1.074414 0.000000 8 H 1.059835 1.811870 0.000000 9 C 2.538307 3.369665 2.449272 0.000000 10 H 3.147695 3.995696 2.685099 1.074850 0.000000 11 C 3.037565 3.952878 3.203262 1.388243 2.128672 12 H 3.945622 4.926942 3.946394 2.133157 2.447293 13 H 3.215859 3.970276 3.690720 2.134975 3.068052 14 C 1.862080 2.322578 2.069116 1.389180 2.128321 15 H 2.330166 2.499053 2.247112 2.133405 2.446039 16 H 2.075494 2.244602 2.712501 2.135485 3.067810 11 12 13 14 15 11 C 0.000000 12 H 1.074367 0.000000 13 H 1.059498 1.810199 0.000000 14 C 2.411770 3.379815 2.688169 0.000000 15 H 3.379417 4.257205 3.747971 1.074515 0.000000 16 H 2.687838 3.748264 2.530173 1.060096 1.810259 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 -0.076231 1.351474 0.214775 2 1 0 -0.102165 1.910463 1.132465 3 6 0 -1.258374 0.816714 -0.279557 4 1 0 -2.195348 1.122899 0.147672 5 1 0 -1.303903 0.401390 -1.253056 6 6 0 1.151000 0.947855 -0.294301 7 1 0 2.055071 1.357795 0.116760 8 1 0 1.223554 0.539881 -1.269772 9 6 0 0.080044 -1.352109 -0.215404 10 1 0 0.115260 -1.902271 -1.138108 11 6 0 -1.151531 -0.947804 0.281566 12 1 0 -2.051902 -1.351408 -0.143522 13 1 0 -1.237713 -0.544635 1.257560 14 6 0 1.256615 -0.816111 0.292737 15 1 0 2.199257 -1.125869 -0.119646 16 1 0 1.288753 -0.408359 1.270750 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6565959 4.5847160 2.6516100 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.3791620886 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.581253615 A.U. after 12 cycles Convg = 0.4340D-08 -V/T = 1.9996 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 0.003492147 -0.001740630 -0.033940366 2 1 -0.000258389 0.000053755 0.001275210 3 6 -0.003084017 0.001395114 -0.010202729 4 1 0.001134103 0.000934035 -0.004254859 5 1 0.006468331 0.000497334 -0.032666302 6 6 0.003704254 0.000589488 -0.007526403 7 1 0.000030868 0.000951362 -0.004788826 8 1 0.000156359 0.000733585 -0.031546650 9 6 -0.003565584 0.001309216 0.033006979 10 1 0.000179007 -0.000021458 -0.000960754 11 6 -0.003647071 -0.001032989 0.010413069 12 1 -0.000041430 -0.000820648 0.005179789 13 1 -0.000485204 -0.000570747 0.032979718 14 6 0.002966491 -0.000895660 0.009036633 15 1 -0.000987860 -0.000915376 0.003813604 16 1 -0.006062004 -0.000466379 0.030181887 ------------------------------------------------------------------- Cartesian Forces: Max 0.033940366 RMS 0.011992247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023439347 RMS 0.006343920 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.04633 0.00239 0.00530 0.01413 0.02508 Eigenvalues --- 0.02825 0.02853 0.03218 0.03923 0.04196 Eigenvalues --- 0.05317 0.05539 0.05617 0.06044 0.06433 Eigenvalues --- 0.06513 0.07296 0.07405 0.07775 0.08631 Eigenvalues --- 0.11277 0.12190 0.14248 0.14318 0.18040 Eigenvalues --- 0.19648 0.25556 0.31135 0.33463 0.35747 Eigenvalues --- 0.36270 0.38417 0.38969 0.39139 0.39222 Eigenvalues --- 0.39356 0.39377 0.39578 0.44901 0.46098 Eigenvalues --- 0.51099 0.530781000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 A27 A15 1 0.35434 -0.30948 0.18820 -0.18375 -0.17922 D7 D35 D38 D32 A9 1 0.17648 0.17431 0.16669 0.16625 0.16602 RFO step: Lambda0=1.334855033D-06 Lambda=-3.67994572D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.469 Iteration 1 RMS(Cart)= 0.02443506 RMS(Int)= 0.00037251 Iteration 2 RMS(Cart)= 0.00028267 RMS(Int)= 0.00020638 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03117 0.00007 0.00000 0.00021 0.00021 2.03138 R2 2.62379 0.00177 0.00000 0.00154 0.00155 2.62534 R3 2.62404 0.00122 0.00000 0.00209 0.00209 2.62614 R4 2.03020 0.00019 0.00000 0.00089 0.00089 2.03109 R5 2.00192 -0.00162 0.00000 0.00513 0.00512 2.00704 R6 3.50482 0.02026 0.00000 0.05263 0.05263 3.55744 R7 3.88035 0.02329 0.00000 0.11966 0.11965 4.00001 R8 3.87214 0.02344 0.00000 0.12112 0.12114 3.99328 R9 2.03035 0.00017 0.00000 0.00088 0.00088 2.03122 R10 2.00280 -0.00156 0.00000 0.00506 0.00507 2.00787 R11 3.51882 0.01904 0.00000 0.04812 0.04812 3.56694 R12 3.92212 0.02147 0.00000 0.11197 0.11199 4.03410 R13 3.91006 0.02191 0.00000 0.11435 0.11433 4.02440 R14 2.03117 0.00008 0.00000 0.00028 0.00028 2.03145 R15 2.62340 0.00148 0.00000 0.00162 0.00162 2.62502 R16 2.62517 0.00137 0.00000 0.00152 0.00152 2.62669 R17 2.03026 0.00020 0.00000 0.00090 0.00090 2.03116 R18 2.00216 -0.00171 0.00000 0.00505 0.00506 2.00722 R19 2.03054 0.00015 0.00000 0.00083 0.00083 2.03137 R20 2.00329 -0.00148 0.00000 0.00494 0.00493 2.00823 A1 2.07571 0.00033 0.00000 -0.00034 -0.00039 2.07533 A2 2.07773 0.00025 0.00000 -0.00097 -0.00101 2.07673 A3 2.10598 -0.00173 0.00000 -0.00447 -0.00475 2.10124 A4 2.08427 -0.00108 0.00000 -0.00124 -0.00149 2.08278 A5 2.11152 -0.00090 0.00000 -0.01010 -0.01081 2.10072 A6 1.78203 0.00351 0.00000 0.00760 0.00770 1.78973 A7 2.02605 -0.00140 0.00000 -0.00805 -0.00861 2.01743 A8 1.77325 0.00174 0.00000 0.00348 0.00350 1.77675 A9 1.47817 0.00375 0.00000 0.04089 0.04097 1.51914 A10 2.08577 -0.00104 0.00000 -0.00188 -0.00213 2.08364 A11 2.10578 -0.00062 0.00000 -0.00919 -0.00984 2.09594 A12 1.78227 0.00213 0.00000 0.00592 0.00602 1.78829 A13 2.02796 -0.00166 0.00000 -0.00863 -0.00924 2.01872 A14 1.76512 0.00314 0.00000 0.00678 0.00679 1.77191 A15 1.49234 0.00347 0.00000 0.03937 0.03943 1.53177 A16 2.07767 0.00015 0.00000 -0.00135 -0.00136 2.07631 A17 2.07573 0.00020 0.00000 -0.00084 -0.00086 2.07487 A18 2.10372 -0.00152 0.00000 -0.00333 -0.00360 2.10013 A19 1.79249 0.00166 0.00000 0.00403 0.00412 1.79661 A20 1.76137 0.00357 0.00000 0.00718 0.00720 1.76857 A21 1.48267 0.00370 0.00000 0.04014 0.04020 1.52286 A22 2.08567 -0.00113 0.00000 -0.00196 -0.00220 2.08346 A23 2.10919 -0.00072 0.00000 -0.00944 -0.01004 2.09914 A24 2.02558 -0.00151 0.00000 -0.00783 -0.00845 2.01712 A25 1.77435 0.00382 0.00000 0.00833 0.00841 1.78276 A26 1.77405 0.00151 0.00000 0.00360 0.00361 1.77766 A27 1.49893 0.00320 0.00000 0.03813 0.03821 1.53714 A28 2.08449 -0.00100 0.00000 -0.00139 -0.00162 2.08287 A29 2.10778 -0.00094 0.00000 -0.01001 -0.01067 2.09711 A30 2.02456 -0.00140 0.00000 -0.00800 -0.00850 2.01606 D1 0.20495 0.00544 0.00000 0.02721 0.02714 0.23208 D2 2.96306 -0.00501 0.00000 -0.03264 -0.03249 2.93057 D3 -1.73092 0.00136 0.00000 0.01826 0.01819 -1.71273 D4 3.11189 -0.00012 0.00000 -0.00098 -0.00104 3.11086 D5 -0.41318 -0.01057 0.00000 -0.06083 -0.06066 -0.47384 D6 1.17603 -0.00420 0.00000 -0.00993 -0.00998 1.16605 D7 -0.21154 -0.00519 0.00000 -0.02779 -0.02771 -0.23925 D8 -2.96319 0.00492 0.00000 0.03186 0.03174 -2.93144 D9 1.71515 -0.00032 0.00000 -0.01623 -0.01616 1.69899 D10 -3.11822 0.00037 0.00000 0.00036 0.00041 -3.11781 D11 0.41332 0.01048 0.00000 0.06000 0.05986 0.47318 D12 -1.19153 0.00523 0.00000 0.01192 0.01195 -1.17958 D13 -0.94099 0.00044 0.00000 0.00042 0.00028 -0.94071 D14 -3.10323 -0.00039 0.00000 -0.00185 -0.00185 -3.10508 D15 1.16238 0.00053 0.00000 -0.00072 -0.00081 1.16157 D16 -3.10238 -0.00044 0.00000 -0.00257 -0.00255 -3.10494 D17 1.01856 -0.00128 0.00000 -0.00484 -0.00467 1.01388 D18 -0.99902 -0.00036 0.00000 -0.00371 -0.00364 -1.00265 D19 1.16361 0.00031 0.00000 -0.00182 -0.00181 1.16180 D20 -0.99864 -0.00052 0.00000 -0.00409 -0.00393 -1.00257 D21 -3.01621 0.00040 0.00000 -0.00296 -0.00290 -3.01911 D22 0.96566 -0.00061 0.00000 -0.00173 -0.00159 0.96407 D23 3.12463 0.00036 0.00000 0.00135 0.00135 3.12598 D24 -1.13895 -0.00042 0.00000 0.00065 0.00065 -1.13830 D25 3.12560 0.00029 0.00000 0.00111 0.00110 3.12670 D26 -0.99862 0.00126 0.00000 0.00419 0.00404 -0.99458 D27 1.02098 0.00048 0.00000 0.00349 0.00334 1.02433 D28 -1.13588 -0.00075 0.00000 -0.00052 -0.00046 -1.13634 D29 1.02309 0.00021 0.00000 0.00256 0.00248 1.02557 D30 3.04270 -0.00057 0.00000 0.00186 0.00178 3.04447 D31 -1.71481 0.00022 0.00000 0.01412 0.01405 -1.70076 D32 0.21422 0.00527 0.00000 0.02486 0.02479 0.23901 D33 2.96805 -0.00501 0.00000 -0.03379 -0.03367 2.93439 D34 1.18094 -0.00518 0.00000 -0.01158 -0.01162 1.16932 D35 3.10997 -0.00013 0.00000 -0.00083 -0.00088 3.10909 D36 -0.41938 -0.01041 0.00000 -0.05948 -0.05934 -0.47872 D37 1.70927 -0.00105 0.00000 -0.01533 -0.01527 1.69400 D38 -0.22242 -0.00508 0.00000 -0.02482 -0.02475 -0.24717 D39 -2.96555 0.00484 0.00000 0.03263 0.03248 -2.93307 D40 -1.18675 0.00435 0.00000 0.01040 0.01045 -1.17630 D41 -3.11844 0.00032 0.00000 0.00092 0.00097 -3.11748 D42 0.42162 0.01024 0.00000 0.05837 0.05820 0.47981 Item Value Threshold Converged? Maximum Force 0.023439 0.000450 NO RMS Force 0.006344 0.000300 NO Maximum Displacement 0.099611 0.001800 NO RMS Displacement 0.024492 0.001200 NO Predicted change in Energy=-1.486595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044243 -0.202741 0.020736 2 1 0 -0.102816 -1.271504 0.119979 3 6 0 1.173784 0.426769 0.244781 4 1 0 2.069912 -0.164219 0.298551 5 1 0 1.310737 1.443864 -0.028668 6 6 0 -1.220935 0.535671 -0.016480 7 1 0 -2.156724 0.029320 -0.169021 8 1 0 -1.199092 1.558532 -0.303222 9 6 0 -0.179585 1.757632 1.988817 10 1 0 -0.129600 2.826039 1.880979 11 6 0 1.002462 1.028675 2.020234 12 1 0 1.935707 1.543339 2.159738 13 1 0 0.994094 0.007312 2.311720 14 6 0 -1.393724 1.116947 1.771000 15 1 0 -2.296222 1.699300 1.727527 16 1 0 -1.518502 0.099684 2.051985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074958 0.000000 3 C 1.389269 2.128242 0.000000 4 H 2.132679 2.445142 1.074804 0.000000 5 H 2.133007 3.064874 1.062079 1.808134 0.000000 6 C 1.389691 2.129482 2.411389 3.379167 2.689670 7 H 2.133644 2.448306 3.379568 4.256822 3.747521 8 H 2.130893 3.064315 2.685467 3.743847 2.527404 9 C 2.781137 3.560072 2.577686 3.407455 2.527797 10 H 3.555460 4.460011 3.183151 4.035291 2.762559 11 C 2.570986 3.181734 1.882518 2.350881 2.113153 12 H 3.397695 4.029831 2.343996 2.529384 2.278070 13 H 2.524059 2.764473 2.116712 2.289030 2.764301 14 C 2.574121 3.177580 3.065581 3.975710 3.264933 15 H 3.406216 4.027520 3.982312 4.957601 4.019903 16 H 2.528018 2.759886 3.259045 4.002611 3.760390 6 7 8 9 10 6 C 0.000000 7 H 1.074877 0.000000 8 H 1.062517 1.809297 0.000000 9 C 2.568816 3.398883 2.516442 0.000000 10 H 3.168146 4.016636 2.742467 1.074998 0.000000 11 C 3.055283 3.971398 3.244386 1.389100 2.128726 12 H 3.964305 4.946045 3.986649 2.132978 2.447145 13 H 3.256690 4.010263 3.748902 2.131995 3.064873 14 C 1.887545 2.351337 2.129619 1.389984 2.128638 15 H 2.356234 2.530847 2.312456 2.133502 2.446903 16 H 2.134755 2.311957 2.788775 2.132014 3.064524 11 12 13 14 15 11 C 0.000000 12 H 1.074843 0.000000 13 H 1.062175 1.808069 0.000000 14 C 2.410730 3.379059 2.688000 0.000000 15 H 3.378866 4.256801 3.745702 1.074955 0.000000 16 H 2.686875 3.745306 2.527674 1.062708 1.808009 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 -0.089084 1.369223 0.224418 2 1 0 -0.119028 1.905368 1.155647 3 6 0 -1.264798 0.821345 -0.273171 4 1 0 -2.205684 1.117595 0.153649 5 1 0 -1.307591 0.457171 -1.269945 6 6 0 1.141675 0.974676 -0.286273 7 1 0 2.042147 1.392719 0.125735 8 1 0 1.214638 0.618164 -1.284531 9 6 0 0.092691 -1.369392 -0.224654 10 1 0 0.131617 -1.898304 -1.159725 11 6 0 -1.142355 -0.975576 0.274513 12 1 0 -2.038953 -1.387772 -0.151508 13 1 0 -1.228869 -0.623819 1.273011 14 6 0 1.263336 -0.820152 0.285231 15 1 0 2.209342 -1.119815 -0.128051 16 1 0 1.293592 -0.462047 1.285328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6487717 4.4601074 2.6120805 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.9514970313 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.596290785 A.U. after 12 cycles Convg = 0.2460D-08 -V/T = 2.0001 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 0.002610902 -0.000330676 -0.024289047 2 1 -0.000239260 0.000106311 0.001347959 3 6 -0.002522931 0.002114127 -0.007417110 4 1 0.000854917 0.000796571 -0.002882198 5 1 0.005045443 0.000211871 -0.024897430 6 6 0.003114317 0.001423037 -0.005271808 7 1 -0.000047492 0.000819189 -0.003211666 8 1 -0.000024777 0.000418291 -0.024077501 9 6 -0.002515516 0.000212121 0.023621799 10 1 0.000170720 -0.000084795 -0.001103710 11 6 -0.003079411 -0.001827480 0.007509714 12 1 0.000041436 -0.000744741 0.003489599 13 1 -0.000261478 -0.000330592 0.025127807 14 6 0.002393032 -0.001782890 0.006481325 15 1 -0.000733858 -0.000761973 0.002558630 16 1 -0.004806046 -0.000238370 0.023013638 ------------------------------------------------------------------- Cartesian Forces: Max 0.025127807 RMS 0.008944963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017677011 RMS 0.004627229 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.04608 0.00236 0.00527 0.01405 0.02548 Eigenvalues --- 0.02819 0.02840 0.03246 0.03901 0.04175 Eigenvalues --- 0.04886 0.05311 0.05585 0.06027 0.06385 Eigenvalues --- 0.06502 0.07285 0.07370 0.07761 0.08604 Eigenvalues --- 0.11190 0.12165 0.14133 0.14201 0.17981 Eigenvalues --- 0.19595 0.25526 0.30911 0.33432 0.35721 Eigenvalues --- 0.36201 0.38402 0.38967 0.39137 0.39221 Eigenvalues --- 0.39353 0.39375 0.39577 0.44888 0.45906 Eigenvalues --- 0.51085 0.530541000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D10 A27 A15 1 0.35286 -0.30805 0.18710 -0.18526 -0.18073 D7 D35 A9 D38 D32 1 0.17522 0.17331 0.16757 0.16531 0.16510 RFO step: Lambda0=5.296667759D-07 Lambda=-2.51832846D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.02380113 RMS(Int)= 0.00037096 Iteration 2 RMS(Cart)= 0.00028208 RMS(Int)= 0.00019204 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 0.00003 0.00000 0.00031 0.00031 2.03169 R2 2.62534 0.00103 0.00000 0.00135 0.00135 2.62669 R3 2.62614 0.00067 0.00000 0.00188 0.00187 2.62801 R4 2.03109 0.00013 0.00000 0.00089 0.00089 2.03198 R5 2.00704 -0.00081 0.00000 0.00577 0.00578 2.01282 R6 3.55744 0.01344 0.00000 0.04872 0.04877 3.60621 R7 4.00001 0.01753 0.00000 0.12139 0.12135 4.12136 R8 3.99328 0.01768 0.00000 0.12260 0.12258 4.11586 R9 2.03122 0.00011 0.00000 0.00085 0.00085 2.03208 R10 2.00787 -0.00076 0.00000 0.00569 0.00571 2.01357 R11 3.56694 0.01253 0.00000 0.04396 0.04402 3.61096 R12 4.03410 0.01618 0.00000 0.11333 0.11332 4.14742 R13 4.02440 0.01651 0.00000 0.11534 0.11530 4.13970 R14 2.03145 0.00003 0.00000 0.00026 0.00026 2.03171 R15 2.62502 0.00087 0.00000 0.00179 0.00179 2.62681 R16 2.62669 0.00087 0.00000 0.00187 0.00187 2.62856 R17 2.03116 0.00013 0.00000 0.00089 0.00089 2.03204 R18 2.00722 -0.00083 0.00000 0.00581 0.00582 2.01304 R19 2.03137 0.00010 0.00000 0.00083 0.00083 2.03220 R20 2.00823 -0.00070 0.00000 0.00569 0.00570 2.01392 A1 2.07533 0.00003 0.00000 -0.00119 -0.00125 2.07407 A2 2.07673 -0.00005 0.00000 -0.00180 -0.00186 2.07487 A3 2.10124 -0.00092 0.00000 -0.00354 -0.00379 2.09745 A4 2.08278 -0.00060 0.00000 -0.00125 -0.00146 2.08132 A5 2.10072 -0.00102 0.00000 -0.01059 -0.01124 2.08947 A6 1.78973 0.00211 0.00000 0.00506 0.00515 1.79487 A7 2.01743 -0.00127 0.00000 -0.00959 -0.01010 2.00733 A8 1.77675 0.00097 0.00000 0.00160 0.00161 1.77837 A9 1.51914 0.00360 0.00000 0.04359 0.04367 1.56281 A10 2.08364 -0.00054 0.00000 -0.00168 -0.00188 2.08175 A11 2.09594 -0.00081 0.00000 -0.00971 -0.01031 2.08563 A12 1.78829 0.00126 0.00000 0.00401 0.00409 1.79238 A13 2.01872 -0.00146 0.00000 -0.01028 -0.01083 2.00789 A14 1.77191 0.00183 0.00000 0.00419 0.00419 1.77611 A15 1.53177 0.00337 0.00000 0.04195 0.04202 1.57379 A16 2.07631 -0.00005 0.00000 -0.00164 -0.00167 2.07464 A17 2.07487 -0.00002 0.00000 -0.00122 -0.00126 2.07361 A18 2.10013 -0.00087 0.00000 -0.00336 -0.00359 2.09654 A19 1.79661 0.00095 0.00000 0.00243 0.00252 1.79913 A20 1.76857 0.00213 0.00000 0.00474 0.00476 1.77333 A21 1.52286 0.00352 0.00000 0.04294 0.04301 1.56587 A22 2.08346 -0.00062 0.00000 -0.00194 -0.00214 2.08132 A23 2.09914 -0.00088 0.00000 -0.00983 -0.01040 2.08874 A24 2.01712 -0.00135 0.00000 -0.00966 -0.01023 2.00689 A25 1.78276 0.00236 0.00000 0.00639 0.00646 1.78923 A26 1.77766 0.00079 0.00000 0.00159 0.00160 1.77926 A27 1.53714 0.00317 0.00000 0.04087 0.04096 1.57810 A28 2.08287 -0.00054 0.00000 -0.00143 -0.00163 2.08125 A29 2.09711 -0.00102 0.00000 -0.01018 -0.01081 2.08630 A30 2.01606 -0.00126 0.00000 -0.00983 -0.01030 2.00576 D1 0.23208 0.00389 0.00000 0.02721 0.02713 0.25921 D2 2.93057 -0.00377 0.00000 -0.02976 -0.02962 2.90095 D3 -1.71273 0.00151 0.00000 0.02231 0.02225 -1.69048 D4 3.11086 -0.00015 0.00000 -0.00120 -0.00126 3.10960 D5 -0.47384 -0.00781 0.00000 -0.05817 -0.05801 -0.53185 D6 1.16605 -0.00253 0.00000 -0.00610 -0.00614 1.15990 D7 -0.23925 -0.00371 0.00000 -0.02747 -0.02739 -0.26664 D8 -2.93144 0.00371 0.00000 0.02926 0.02915 -2.90230 D9 1.69899 -0.00083 0.00000 -0.02030 -0.02025 1.67874 D10 -3.11781 0.00032 0.00000 0.00087 0.00092 -3.11689 D11 0.47318 0.00774 0.00000 0.05760 0.05746 0.53064 D12 -1.17958 0.00320 0.00000 0.00804 0.00806 -1.17151 D13 -0.94071 0.00036 0.00000 -0.00095 -0.00112 -0.94183 D14 -3.10508 -0.00021 0.00000 -0.00174 -0.00174 -3.10682 D15 1.16157 0.00038 0.00000 -0.00064 -0.00073 1.16084 D16 -3.10494 -0.00022 0.00000 -0.00226 -0.00226 -3.10719 D17 1.01388 -0.00079 0.00000 -0.00305 -0.00289 1.01100 D18 -1.00265 -0.00021 0.00000 -0.00195 -0.00187 -1.00452 D19 1.16180 0.00029 0.00000 -0.00154 -0.00155 1.16025 D20 -1.00257 -0.00028 0.00000 -0.00233 -0.00218 -1.00475 D21 -3.01911 0.00030 0.00000 -0.00123 -0.00116 -3.02027 D22 0.96407 -0.00053 0.00000 -0.00098 -0.00081 0.96326 D23 3.12598 0.00014 0.00000 0.00063 0.00064 3.12662 D24 -1.13830 -0.00041 0.00000 -0.00048 -0.00048 -1.13878 D25 3.12670 0.00011 0.00000 0.00045 0.00046 3.12716 D26 -0.99458 0.00078 0.00000 0.00206 0.00191 -0.99267 D27 1.02433 0.00023 0.00000 0.00095 0.00079 1.02512 D28 -1.13634 -0.00058 0.00000 -0.00112 -0.00106 -1.13740 D29 1.02557 0.00008 0.00000 0.00048 0.00039 1.02596 D30 3.04447 -0.00047 0.00000 -0.00063 -0.00072 3.04375 D31 -1.70076 0.00075 0.00000 0.01839 0.01833 -1.68243 D32 0.23901 0.00376 0.00000 0.02505 0.02497 0.26398 D33 2.93439 -0.00378 0.00000 -0.03148 -0.03137 2.90302 D34 1.16932 -0.00316 0.00000 -0.00767 -0.00770 1.16162 D35 3.10909 -0.00015 0.00000 -0.00101 -0.00107 3.10803 D36 -0.47872 -0.00768 0.00000 -0.05754 -0.05740 -0.53612 D37 1.69400 -0.00128 0.00000 -0.01914 -0.01909 1.67491 D38 -0.24717 -0.00363 0.00000 -0.02485 -0.02477 -0.27195 D39 -2.93307 0.00364 0.00000 0.03050 0.03036 -2.90270 D40 -1.17630 0.00263 0.00000 0.00696 0.00699 -1.16931 D41 -3.11748 0.00028 0.00000 0.00126 0.00131 -3.11617 D42 0.47981 0.00755 0.00000 0.05660 0.05645 0.53626 Item Value Threshold Converged? Maximum Force 0.017677 0.000450 NO RMS Force 0.004627 0.000300 NO Maximum Displacement 0.099962 0.001800 NO RMS Displacement 0.023854 0.001200 NO Predicted change in Energy=-1.065690D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.042295 -0.203146 -0.002175 2 1 0 -0.102041 -1.270834 0.109000 3 6 0 1.173868 0.428154 0.231196 4 1 0 2.071544 -0.161880 0.278686 5 1 0 1.313861 1.436668 -0.081566 6 6 0 -1.219800 0.536268 -0.029498 7 1 0 -2.155079 0.029991 -0.188454 8 1 0 -1.194956 1.550582 -0.354949 9 6 0 -0.181150 1.757892 2.011792 10 1 0 -0.129705 2.825362 1.894393 11 6 0 1.001319 1.027504 2.034722 12 1 0 1.933985 1.542083 2.181818 13 1 0 0.989311 0.014682 2.364603 14 6 0 -1.393773 1.116044 1.782929 15 1 0 -2.297276 1.698018 1.744680 16 1 0 -1.522562 0.107232 2.101481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075122 0.000000 3 C 1.389983 2.128247 0.000000 4 H 2.132815 2.446026 1.075275 0.000000 5 H 2.129426 3.061317 1.065138 1.805332 0.000000 6 C 1.390683 2.129363 2.410249 3.378659 2.689400 7 H 2.133755 2.448590 3.378836 4.256687 3.744825 8 H 2.128061 3.061063 2.686027 3.742198 2.526238 9 C 2.814430 3.577718 2.602845 3.429842 2.592372 10 H 3.574419 4.468469 3.195643 4.047174 2.813675 11 C 2.598573 3.195023 1.908325 2.375643 2.178021 12 H 3.423643 4.044067 2.371401 2.558187 2.349164 13 H 2.591003 2.816265 2.180928 2.356576 2.848003 14 C 2.598721 3.188699 3.077962 3.988015 3.303093 15 H 3.427954 4.038390 3.993999 4.969401 4.055094 16 H 2.590925 2.808368 3.297225 4.038886 3.818165 6 7 8 9 10 6 C 0.000000 7 H 1.075328 0.000000 8 H 1.065537 1.806033 0.000000 9 C 2.595771 3.423905 2.583069 0.000000 10 H 3.182706 4.031686 2.796313 1.075137 0.000000 11 C 3.071757 3.987530 3.287517 1.390046 2.128661 12 H 3.980948 4.962365 4.028093 2.132904 2.447086 13 H 3.299082 4.050374 3.811296 2.129140 3.061570 14 C 1.910837 2.376015 2.190633 1.390972 2.128864 15 H 2.378723 2.557253 2.375981 2.133758 2.447791 16 H 2.194722 2.376940 2.867862 2.128875 3.061236 11 12 13 14 15 11 C 0.000000 12 H 1.075312 0.000000 13 H 1.065257 1.805207 0.000000 14 C 2.409918 3.378550 2.688946 0.000000 15 H 3.378527 4.256639 3.744272 1.075395 0.000000 16 H 2.687254 3.743390 2.527312 1.065722 1.805017 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 -0.136847 1.380517 0.234754 2 1 0 -0.182921 1.889191 1.180806 3 6 0 -1.292008 0.792579 -0.267229 4 1 0 -2.243209 1.053930 0.160709 5 1 0 -1.326482 0.481165 -1.285243 6 6 0 1.106676 1.028134 -0.278546 7 1 0 1.992533 1.474960 0.136102 8 1 0 1.187653 0.727839 -1.297681 9 6 0 0.140154 -1.380591 -0.234895 10 1 0 0.194621 -1.883714 -1.183484 11 6 0 -1.107330 -1.029802 0.268052 12 1 0 -1.989494 -1.471383 -0.159835 13 1 0 -1.201046 -0.734440 1.287244 14 6 0 1.290666 -0.790587 0.277961 15 1 0 2.246659 -1.054869 -0.137618 16 1 0 1.313819 -0.484174 1.298420 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6415813 4.3501587 2.5774449 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.6644171943 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.607085232 A.U. after 12 cycles Convg = 0.5971D-08 -V/T = 2.0006 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 0.001804813 0.000094495 -0.015959429 2 1 -0.000207880 0.000134526 0.001312277 3 6 -0.001747696 0.002475809 -0.005776730 4 1 0.000543347 0.000538430 -0.001727773 5 1 0.003719798 0.000030774 -0.017531586 6 6 0.002426037 0.002004642 -0.004032411 7 1 -0.000052102 0.000533541 -0.001896300 8 1 -0.000207847 0.000188275 -0.016996130 9 6 -0.001597526 -0.000352564 0.015454623 10 1 0.000154697 -0.000110853 -0.001152925 11 6 -0.002494930 -0.002152132 0.005868943 12 1 0.000062781 -0.000519891 0.002075550 13 1 -0.000060218 -0.000126953 0.017677211 14 6 0.001674580 -0.002223181 0.005004178 15 1 -0.000449777 -0.000473973 0.001506410 16 1 -0.003568077 -0.000040945 0.016174091 ------------------------------------------------------------------- Cartesian Forces: Max 0.017677211 RMS 0.006226890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012483753 RMS 0.003168248 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.04580 0.00233 0.00522 0.01396 0.02555 Eigenvalues --- 0.02801 0.02835 0.03293 0.03876 0.04151 Eigenvalues --- 0.04297 0.05305 0.05562 0.06010 0.06351 Eigenvalues --- 0.06491 0.07273 0.07336 0.07748 0.08577 Eigenvalues --- 0.11140 0.12139 0.14006 0.14073 0.17918 Eigenvalues --- 0.19534 0.25497 0.30632 0.33391 0.35677 Eigenvalues --- 0.36102 0.38385 0.38964 0.39136 0.39220 Eigenvalues --- 0.39349 0.39373 0.39576 0.44869 0.45682 Eigenvalues --- 0.51074 0.530251000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A27 D10 A15 1 0.35087 -0.30667 -0.18703 0.18608 -0.18249 D7 D35 A9 A21 R16 1 0.17410 0.17244 0.16914 0.16639 -0.16469 RFO step: Lambda0=3.638718905D-08 Lambda=-1.52420099D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.580 Iteration 1 RMS(Cart)= 0.02327838 RMS(Int)= 0.00033531 Iteration 2 RMS(Cart)= 0.00025367 RMS(Int)= 0.00015542 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03169 0.00001 0.00000 0.00031 0.00031 2.03200 R2 2.62669 0.00064 0.00000 0.00126 0.00127 2.62796 R3 2.62801 0.00044 0.00000 0.00185 0.00184 2.62985 R4 2.03198 0.00008 0.00000 0.00088 0.00088 2.03286 R5 2.01282 -0.00035 0.00000 0.00653 0.00655 2.01937 R6 3.60621 0.00846 0.00000 0.04990 0.04998 3.65620 R7 4.12136 0.01235 0.00000 0.12325 0.12320 4.24456 R8 4.11586 0.01248 0.00000 0.12561 0.12556 4.24142 R9 2.03208 0.00007 0.00000 0.00082 0.00082 2.03290 R10 2.01357 -0.00032 0.00000 0.00638 0.00641 2.01998 R11 3.61096 0.00776 0.00000 0.04467 0.04475 3.65571 R12 4.14742 0.01138 0.00000 0.11500 0.11497 4.26240 R13 4.13970 0.01162 0.00000 0.11798 0.11792 4.25762 R14 2.03171 0.00002 0.00000 0.00042 0.00042 2.03214 R15 2.62681 0.00042 0.00000 0.00082 0.00082 2.62763 R16 2.62856 0.00050 0.00000 0.00109 0.00108 2.62964 R17 2.03204 0.00009 0.00000 0.00079 0.00079 2.03283 R18 2.01304 -0.00038 0.00000 0.00635 0.00638 2.01942 R19 2.03220 0.00007 0.00000 0.00080 0.00080 2.03300 R20 2.01392 -0.00029 0.00000 0.00622 0.00624 2.02016 A1 2.07407 -0.00010 0.00000 -0.00187 -0.00196 2.07211 A2 2.07487 -0.00016 0.00000 -0.00243 -0.00252 2.07235 A3 2.09745 -0.00044 0.00000 -0.00315 -0.00335 2.09410 A4 2.08132 -0.00029 0.00000 -0.00144 -0.00161 2.07971 A5 2.08947 -0.00085 0.00000 -0.00922 -0.00978 2.07969 A6 1.79487 0.00107 0.00000 0.00268 0.00274 1.79762 A7 2.00733 -0.00102 0.00000 -0.01125 -0.01165 1.99568 A8 1.77837 0.00041 0.00000 -0.00129 -0.00128 1.77709 A9 1.56281 0.00299 0.00000 0.04476 0.04483 1.60765 A10 2.08175 -0.00023 0.00000 -0.00182 -0.00197 2.07978 A11 2.08563 -0.00074 0.00000 -0.00861 -0.00914 2.07649 A12 1.79238 0.00063 0.00000 0.00223 0.00229 1.79467 A13 2.00789 -0.00115 0.00000 -0.01177 -0.01219 1.99570 A14 1.77611 0.00086 0.00000 0.00077 0.00077 1.77688 A15 1.57379 0.00284 0.00000 0.04318 0.04325 1.61704 A16 2.07464 -0.00018 0.00000 -0.00283 -0.00289 2.07174 A17 2.07361 -0.00016 0.00000 -0.00251 -0.00258 2.07104 A18 2.09654 -0.00035 0.00000 -0.00174 -0.00193 2.09461 A19 1.79913 0.00042 0.00000 -0.00046 -0.00040 1.79873 A20 1.77333 0.00106 0.00000 0.00115 0.00115 1.77448 A21 1.56587 0.00292 0.00000 0.04350 0.04357 1.60944 A22 2.08132 -0.00028 0.00000 -0.00137 -0.00151 2.07981 A23 2.08874 -0.00078 0.00000 -0.00903 -0.00947 2.07927 A24 2.00689 -0.00106 0.00000 -0.01062 -0.01104 1.99584 A25 1.78923 0.00126 0.00000 0.00334 0.00339 1.79261 A26 1.77926 0.00027 0.00000 -0.00137 -0.00137 1.77789 A27 1.57810 0.00271 0.00000 0.04157 0.04165 1.61975 A28 2.08125 -0.00023 0.00000 -0.00132 -0.00146 2.07979 A29 2.08630 -0.00087 0.00000 -0.00918 -0.00969 2.07661 A30 2.00576 -0.00099 0.00000 -0.01064 -0.01099 1.99477 D1 0.25921 0.00253 0.00000 0.02668 0.02661 0.28583 D2 2.90095 -0.00253 0.00000 -0.02501 -0.02491 2.87604 D3 -1.69048 0.00142 0.00000 0.02709 0.02705 -1.66343 D4 3.10960 -0.00018 0.00000 -0.00246 -0.00251 3.10709 D5 -0.53185 -0.00524 0.00000 -0.05416 -0.05404 -0.58588 D6 1.15990 -0.00129 0.00000 -0.00205 -0.00207 1.15783 D7 -0.26664 -0.00243 0.00000 -0.02669 -0.02662 -0.29325 D8 -2.90230 0.00251 0.00000 0.02500 0.02491 -2.87739 D9 1.67874 -0.00103 0.00000 -0.02503 -0.02500 1.65374 D10 -3.11689 0.00027 0.00000 0.00238 0.00242 -3.11447 D11 0.53064 0.00521 0.00000 0.05406 0.05395 0.58459 D12 -1.17151 0.00167 0.00000 0.00403 0.00404 -1.16748 D13 -0.94183 0.00023 0.00000 -0.00237 -0.00253 -0.94436 D14 -3.10682 -0.00008 0.00000 -0.00115 -0.00118 -3.10800 D15 1.16084 0.00026 0.00000 -0.00017 -0.00025 1.16059 D16 -3.10719 -0.00006 0.00000 -0.00133 -0.00134 -3.10854 D17 1.01100 -0.00037 0.00000 -0.00012 0.00001 1.01101 D18 -1.00452 -0.00004 0.00000 0.00087 0.00094 -1.00358 D19 1.16025 0.00026 0.00000 0.00006 0.00006 1.16031 D20 -1.00475 -0.00005 0.00000 0.00127 0.00141 -1.00334 D21 -3.02027 0.00028 0.00000 0.00226 0.00234 -3.01793 D22 0.96326 -0.00038 0.00000 -0.00031 -0.00015 0.96311 D23 3.12662 -0.00002 0.00000 -0.00097 -0.00094 3.12567 D24 -1.13878 -0.00036 0.00000 -0.00217 -0.00215 -1.14093 D25 3.12716 -0.00002 0.00000 -0.00109 -0.00108 3.12608 D26 -0.99267 0.00034 0.00000 -0.00176 -0.00187 -0.99454 D27 1.02512 0.00000 0.00000 -0.00295 -0.00308 1.02204 D28 -1.13740 -0.00045 0.00000 -0.00306 -0.00301 -1.14041 D29 1.02596 -0.00009 0.00000 -0.00372 -0.00381 1.02215 D30 3.04375 -0.00043 0.00000 -0.00491 -0.00502 3.03873 D31 -1.68243 0.00096 0.00000 0.02475 0.02470 -1.65773 D32 0.26398 0.00244 0.00000 0.02520 0.02514 0.28911 D33 2.90302 -0.00253 0.00000 -0.02402 -0.02394 2.87908 D34 1.16162 -0.00164 0.00000 -0.00237 -0.00239 1.15923 D35 3.10803 -0.00016 0.00000 -0.00191 -0.00196 3.10607 D36 -0.53612 -0.00513 0.00000 -0.05114 -0.05104 -0.58715 D37 1.67491 -0.00126 0.00000 -0.02505 -0.02502 1.64989 D38 -0.27195 -0.00236 0.00000 -0.02505 -0.02499 -0.29694 D39 -2.90270 0.00245 0.00000 0.02359 0.02349 -2.87922 D40 -1.16931 0.00134 0.00000 0.00211 0.00212 -1.16720 D41 -3.11617 0.00024 0.00000 0.00210 0.00214 -3.11402 D42 0.53626 0.00505 0.00000 0.05075 0.05062 0.58688 Item Value Threshold Converged? Maximum Force 0.012484 0.000450 NO RMS Force 0.003168 0.000300 NO Maximum Displacement 0.099138 0.001800 NO RMS Displacement 0.023318 0.001200 NO Predicted change in Energy=-6.963594D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040171 -0.201318 -0.023951 2 1 0 -0.101231 -1.267397 0.102481 3 6 0 1.174357 0.431781 0.216933 4 1 0 2.073157 -0.157705 0.260406 5 1 0 1.319296 1.430766 -0.133692 6 6 0 -1.218551 0.538804 -0.042835 7 1 0 -2.153393 0.031934 -0.205388 8 1 0 -1.193104 1.543680 -0.406409 9 6 0 -0.182708 1.755353 2.033285 10 1 0 -0.129182 2.821231 1.901215 11 6 0 0.999996 1.024359 2.050455 12 1 0 1.932269 1.539131 2.202352 13 1 0 0.985990 0.020679 2.417064 14 6 0 -1.394323 1.113423 1.795989 15 1 0 -2.298066 1.695969 1.760277 16 1 0 -1.529084 0.113928 2.150476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075286 0.000000 3 C 1.390654 2.127776 0.000000 4 H 2.132819 2.446287 1.075743 0.000000 5 H 2.126945 3.058392 1.068605 1.801905 0.000000 6 C 1.391659 2.128822 2.409345 3.378227 2.691565 7 H 2.133783 2.448349 3.378188 4.256366 3.744521 8 H 2.126157 3.058318 2.688819 3.742701 2.529679 9 C 2.842727 3.587710 2.625377 3.448451 2.656532 10 H 3.584687 4.466890 3.200858 4.051741 2.858728 11 C 2.624385 3.203038 1.934775 2.398588 2.244464 12 H 3.446173 4.052306 2.396360 2.582684 2.417557 13 H 2.657225 2.863300 2.246123 2.421761 2.933564 14 C 2.621918 3.195053 3.091307 3.999650 3.344863 15 H 3.446920 4.044244 4.004723 4.979288 4.091792 16 H 2.654124 2.853263 3.338894 4.077044 3.881334 6 7 8 9 10 6 C 0.000000 7 H 1.075764 0.000000 8 H 1.068929 1.802204 0.000000 9 C 2.619778 3.444623 2.649115 0.000000 10 H 3.189910 4.039230 2.844151 1.075362 0.000000 11 C 3.088622 4.002199 3.334001 1.390481 2.127454 12 H 3.996147 4.976092 4.071070 2.132713 2.446230 13 H 3.343585 4.090612 3.878142 2.126555 3.058235 14 C 1.934518 2.398190 2.253035 1.391544 2.127971 15 H 2.399083 2.579493 2.436937 2.133729 2.447475 16 H 2.255562 2.438561 2.948683 2.126202 3.057996 11 12 13 14 15 11 C 0.000000 12 H 1.075730 0.000000 13 H 1.068631 1.802011 0.000000 14 C 2.409451 3.378250 2.691787 0.000000 15 H 3.378236 4.256261 3.744728 1.075818 0.000000 16 H 2.689821 3.743643 2.530882 1.069024 1.801788 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 -1.389709 -0.170038 -0.246235 2 1 0 -1.865518 -0.231987 -1.208528 3 6 0 -1.070205 1.084439 0.261823 4 1 0 -1.528562 1.956871 -0.169450 5 1 0 -0.829170 1.180372 1.298460 6 6 0 -0.775943 -1.306851 0.271127 7 1 0 -1.014135 -2.268243 -0.148705 8 1 0 -0.519892 -1.330309 1.308670 9 6 0 1.389668 0.167171 0.246154 10 1 0 1.862191 0.220583 1.210660 11 6 0 0.778755 1.308103 -0.262272 12 1 0 1.013146 2.264993 0.169721 13 1 0 0.523697 1.343411 -1.299418 14 6 0 1.067649 -1.083950 -0.270946 15 1 0 1.529388 -1.959799 0.149852 16 1 0 0.827569 -1.169144 -1.309173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6319682 4.2508762 2.5456929 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.4613153606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.614178063 A.U. after 14 cycles Convg = 0.4214D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001116677 0.000385745 -0.008585983 2 1 -0.000160790 0.000120739 0.001122077 3 6 -0.000754573 0.002249346 -0.005061691 4 1 0.000215744 0.000182742 -0.000754801 5 1 0.002316234 -0.000111528 -0.010584753 6 6 0.001573898 0.002098571 -0.003548593 7 1 -0.000011192 0.000145750 -0.000807945 8 1 -0.000249716 -0.000012502 -0.010278450 9 6 -0.000727904 -0.000098514 0.008416674 10 1 0.000116562 -0.000110591 -0.000966917 11 6 -0.001708070 -0.002234737 0.004948149 12 1 0.000014522 -0.000175335 0.000917669 13 1 0.000062375 0.000005703 0.010740838 14 6 0.000661372 -0.002418431 0.004006094 15 1 -0.000137794 -0.000118190 0.000649824 16 1 -0.002327345 0.000091232 0.009787808 ------------------------------------------------------------------- Cartesian Forces: Max 0.010740838 RMS 0.003809473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007785931 RMS 0.001910061 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 12 Eigenvalues --- -0.04553 0.00230 0.00521 0.01385 0.02506 Eigenvalues --- 0.02777 0.02834 0.03354 0.03773 0.03861 Eigenvalues --- 0.04137 0.05299 0.05541 0.05994 0.06318 Eigenvalues --- 0.06479 0.07261 0.07304 0.07734 0.08550 Eigenvalues --- 0.11103 0.12116 0.13867 0.13932 0.17845 Eigenvalues --- 0.19472 0.25470 0.30310 0.33342 0.35614 Eigenvalues --- 0.35980 0.38349 0.38961 0.39135 0.39218 Eigenvalues --- 0.39344 0.39371 0.39574 0.44843 0.45437 Eigenvalues --- 0.51055 0.529951000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A27 D10 A15 1 0.34779 -0.30596 -0.18925 0.18514 -0.18473 D7 D35 A9 A21 R16 1 0.17322 0.17187 0.17024 0.16744 -0.16433 RFO step: Lambda0=6.074451566D-07 Lambda=-7.24977419D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.02270560 RMS(Int)= 0.00026415 Iteration 2 RMS(Cart)= 0.00020243 RMS(Int)= 0.00009394 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03200 0.00002 0.00000 0.00073 0.00073 2.03273 R2 2.62796 0.00027 0.00000 -0.00082 -0.00081 2.62714 R3 2.62985 0.00029 0.00000 -0.00052 -0.00052 2.62933 R4 2.03286 0.00005 0.00000 0.00071 0.00071 2.03357 R5 2.01937 -0.00027 0.00000 0.00673 0.00676 2.02613 R6 3.65620 0.00494 0.00000 0.05721 0.05728 3.71348 R7 4.24456 0.00770 0.00000 0.12823 0.12817 4.37273 R8 4.24142 0.00779 0.00000 0.12719 0.12715 4.36857 R9 2.03290 0.00006 0.00000 0.00065 0.00065 2.03355 R10 2.01998 -0.00021 0.00000 0.00652 0.00654 2.02652 R11 3.65571 0.00431 0.00000 0.05237 0.05244 3.70815 R12 4.26240 0.00702 0.00000 0.11890 0.11886 4.38126 R13 4.25762 0.00717 0.00000 0.11808 0.11805 4.37567 R14 2.03214 0.00001 0.00000 0.00031 0.00031 2.03245 R15 2.62763 0.00032 0.00000 0.00086 0.00086 2.62849 R16 2.62964 0.00050 0.00000 0.00105 0.00104 2.63068 R17 2.03283 0.00006 0.00000 0.00068 0.00068 2.03351 R18 2.01942 -0.00024 0.00000 0.00694 0.00697 2.02639 R19 2.03300 0.00003 0.00000 0.00071 0.00071 2.03372 R20 2.02016 -0.00017 0.00000 0.00669 0.00671 2.02687 A1 2.07211 -0.00020 0.00000 -0.00465 -0.00477 2.06734 A2 2.07235 -0.00025 0.00000 -0.00511 -0.00524 2.06711 A3 2.09410 0.00004 0.00000 0.00152 0.00139 2.09548 A4 2.07971 -0.00008 0.00000 -0.00089 -0.00100 2.07871 A5 2.07969 -0.00055 0.00000 -0.00626 -0.00654 2.07315 A6 1.79762 0.00028 0.00000 -0.00287 -0.00284 1.79477 A7 1.99568 -0.00062 0.00000 -0.00991 -0.01007 1.98561 A8 1.77709 0.00005 0.00000 -0.00600 -0.00601 1.77108 A9 1.60765 0.00206 0.00000 0.04223 0.04227 1.64991 A10 2.07978 -0.00004 0.00000 -0.00109 -0.00118 2.07861 A11 2.07649 -0.00052 0.00000 -0.00559 -0.00586 2.07063 A12 1.79467 0.00017 0.00000 -0.00271 -0.00267 1.79200 A13 1.99570 -0.00070 0.00000 -0.01005 -0.01022 1.98548 A14 1.77688 0.00020 0.00000 -0.00456 -0.00458 1.77229 A15 1.61704 0.00201 0.00000 0.03960 0.03964 1.65669 A16 2.07174 -0.00015 0.00000 -0.00338 -0.00349 2.06825 A17 2.07104 -0.00013 0.00000 -0.00308 -0.00320 2.06783 A18 2.09461 -0.00013 0.00000 -0.00167 -0.00181 2.09280 A19 1.79873 0.00007 0.00000 -0.00278 -0.00275 1.79598 A20 1.77448 0.00033 0.00000 -0.00350 -0.00351 1.77097 A21 1.60944 0.00200 0.00000 0.04278 0.04282 1.65225 A22 2.07981 -0.00009 0.00000 -0.00167 -0.00178 2.07803 A23 2.07927 -0.00050 0.00000 -0.00594 -0.00625 2.07303 A24 1.99584 -0.00065 0.00000 -0.01111 -0.01135 1.98450 A25 1.79261 0.00049 0.00000 0.00123 0.00125 1.79386 A26 1.77789 -0.00005 0.00000 -0.00561 -0.00562 1.77227 A27 1.61975 0.00192 0.00000 0.04005 0.04010 1.65985 A28 2.07979 -0.00007 0.00000 -0.00188 -0.00197 2.07782 A29 2.07661 -0.00057 0.00000 -0.00577 -0.00615 2.07045 A30 1.99477 -0.00062 0.00000 -0.01100 -0.01117 1.98360 D1 0.28583 0.00133 0.00000 0.02562 0.02558 0.31141 D2 2.87604 -0.00133 0.00000 -0.01107 -0.01103 2.86501 D3 -1.66343 0.00111 0.00000 0.03546 0.03543 -1.62800 D4 3.10709 -0.00017 0.00000 -0.00403 -0.00404 3.10304 D5 -0.58588 -0.00284 0.00000 -0.04072 -0.04066 -0.62655 D6 1.15783 -0.00039 0.00000 0.00581 0.00580 1.16363 D7 -0.29325 -0.00130 0.00000 -0.02450 -0.02447 -0.31772 D8 -2.87739 0.00137 0.00000 0.01115 0.01111 -2.86627 D9 1.65374 -0.00096 0.00000 -0.03251 -0.03250 1.62124 D10 -3.11447 0.00020 0.00000 0.00507 0.00507 -3.10940 D11 0.58459 0.00286 0.00000 0.04072 0.04065 0.62524 D12 -1.16748 0.00054 0.00000 -0.00294 -0.00296 -1.17044 D13 -0.94436 0.00010 0.00000 -0.00409 -0.00421 -0.94857 D14 -3.10800 0.00004 0.00000 0.00034 0.00031 -3.10769 D15 1.16059 0.00018 0.00000 0.00172 0.00170 1.16229 D16 -3.10854 0.00006 0.00000 0.00058 0.00052 -3.10801 D17 1.01101 -0.00001 0.00000 0.00501 0.00505 1.01605 D18 -1.00358 0.00013 0.00000 0.00639 0.00643 -0.99715 D19 1.16031 0.00018 0.00000 0.00111 0.00110 1.16140 D20 -1.00334 0.00012 0.00000 0.00554 0.00562 -0.99772 D21 -3.01793 0.00025 0.00000 0.00692 0.00701 -3.01092 D22 0.96311 -0.00023 0.00000 -0.00073 -0.00062 0.96249 D23 3.12567 -0.00014 0.00000 -0.00463 -0.00460 3.12108 D24 -1.14093 -0.00029 0.00000 -0.00660 -0.00663 -1.14757 D25 3.12608 -0.00013 0.00000 -0.00492 -0.00486 3.12122 D26 -0.99454 -0.00003 0.00000 -0.00882 -0.00885 -1.00339 D27 1.02204 -0.00019 0.00000 -0.01079 -0.01088 1.01116 D28 -1.14041 -0.00031 0.00000 -0.00594 -0.00590 -1.14631 D29 1.02215 -0.00021 0.00000 -0.00984 -0.00989 1.01227 D30 3.03873 -0.00037 0.00000 -0.01181 -0.01192 3.02681 D31 -1.65773 0.00088 0.00000 0.03177 0.03174 -1.62599 D32 0.28911 0.00129 0.00000 0.02473 0.02468 0.31379 D33 2.87908 -0.00137 0.00000 -0.01558 -0.01555 2.86352 D34 1.15923 -0.00055 0.00000 0.00324 0.00323 1.16247 D35 3.10607 -0.00015 0.00000 -0.00380 -0.00383 3.10224 D36 -0.58715 -0.00281 0.00000 -0.04412 -0.04406 -0.63121 D37 1.64989 -0.00103 0.00000 -0.03099 -0.03098 1.61891 D38 -0.29694 -0.00126 0.00000 -0.02403 -0.02399 -0.32093 D39 -2.87922 0.00136 0.00000 0.01552 0.01547 -2.86375 D40 -1.16720 0.00042 0.00000 -0.00241 -0.00243 -1.16963 D41 -3.11402 0.00018 0.00000 0.00454 0.00456 -3.10946 D42 0.58688 0.00280 0.00000 0.04409 0.04402 0.63090 Item Value Threshold Converged? Maximum Force 0.007786 0.000450 NO RMS Force 0.001910 0.000300 NO Maximum Displacement 0.095813 0.001800 NO RMS Displacement 0.022730 0.001200 NO Predicted change in Energy=-3.703658D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037765 -0.195349 -0.044172 2 1 0 -0.100431 -1.258701 0.105584 3 6 0 1.176009 0.437341 0.199093 4 1 0 2.074497 -0.153260 0.243138 5 1 0 1.327962 1.427312 -0.183581 6 6 0 -1.217460 0.542231 -0.059664 7 1 0 -2.151406 0.032214 -0.219766 8 1 0 -1.195638 1.538375 -0.456195 9 6 0 -0.184134 1.751055 2.054101 10 1 0 -0.127588 2.814356 1.902602 11 6 0 0.998339 1.018747 2.067775 12 1 0 1.930530 1.533994 2.221100 13 1 0 0.984807 0.023914 2.467766 14 6 0 -1.395229 1.109330 1.810442 15 1 0 -2.298128 1.693792 1.773351 16 1 0 -1.539112 0.119267 2.197082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075673 0.000000 3 C 1.390223 2.124760 0.000000 4 H 2.132127 2.443611 1.076118 0.000000 5 H 2.125482 3.055911 1.072180 1.799336 0.000000 6 C 1.391383 2.125657 2.409699 3.378221 2.697758 7 H 2.133096 2.445161 3.378055 4.255224 3.748814 8 H 2.125144 3.055931 2.695624 3.747597 2.540711 9 C 2.865774 3.586413 2.648941 3.465171 2.720012 10 H 3.585572 4.451944 3.201798 4.050894 2.897357 11 C 2.647237 3.200666 1.965089 2.420953 2.311749 12 H 3.463563 4.049612 2.420840 2.603821 2.481322 13 H 2.720949 2.898750 2.313949 2.483502 3.019424 14 C 2.642819 3.192274 3.107938 4.011181 3.390134 15 H 3.461429 4.040858 4.015792 4.987284 4.129059 16 H 2.715925 2.888419 3.386002 4.117078 3.949513 6 7 8 9 10 6 C 0.000000 7 H 1.076106 0.000000 8 H 1.072388 1.799420 0.000000 9 C 2.645188 3.463386 2.714766 0.000000 10 H 3.193879 4.042351 2.886655 1.075527 0.000000 11 C 3.108510 4.015842 3.384372 1.390937 2.125843 12 H 4.011898 4.987522 4.115927 2.132324 2.444712 13 H 3.392129 4.130222 3.949365 2.126160 3.056697 14 C 1.962269 2.419448 2.315504 1.392096 2.126622 15 H 2.419480 2.599016 2.492090 2.133324 2.446143 16 H 2.318461 2.494722 3.028484 2.125827 3.056570 11 12 13 14 15 11 C 0.000000 12 H 1.076089 0.000000 13 H 1.072319 1.798771 0.000000 14 C 2.409065 3.377818 2.697179 0.000000 15 H 3.377732 4.255299 3.748115 1.076196 0.000000 16 H 2.695263 3.747058 2.540183 1.072575 1.798550 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 1.408673 0.004118 0.258525 2 1 0 1.847900 0.002694 1.240436 3 6 0 0.944064 1.208547 -0.257430 4 1 0 1.281728 2.131081 0.181826 5 1 0 0.746069 1.277615 -1.308904 6 6 0 0.949954 -1.201136 -0.263859 7 1 0 1.297066 -2.124090 0.167039 8 1 0 0.751849 -1.263079 -1.315968 9 6 0 -1.409936 -0.006182 -0.259157 10 1 0 -1.848067 -0.011019 -1.241388 11 6 0 -0.952329 1.201420 0.257564 12 1 0 -1.296649 2.121703 -0.181173 13 1 0 -0.757300 1.271903 1.309639 14 6 0 -0.939983 -1.207606 0.263964 15 1 0 -1.280503 -2.133538 -0.166028 16 1 0 -0.744753 -1.268238 1.316877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6181337 4.1570305 2.5147417 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.2880555328 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.618022979 A.U. after 14 cycles Convg = 0.2946D-08 -V/T = 2.0014 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 0.000517753 -0.000590730 -0.002565201 2 1 -0.000069310 0.000089311 0.000518161 3 6 0.000463304 0.002062326 -0.004146118 4 1 -0.000112325 -0.000152232 -0.000075865 5 1 0.000965545 -0.000248579 -0.004489102 6 6 0.000406612 0.002313554 -0.002852895 7 1 0.000108169 -0.000210144 -0.000057847 8 1 -0.000173354 -0.000226793 -0.004408583 9 6 0.000005562 -0.000584460 0.002093674 10 1 0.000054740 -0.000029053 -0.000517070 11 6 -0.000803939 -0.001547010 0.004611503 12 1 -0.000033728 0.000194049 0.000010691 13 1 -0.000074845 0.000220149 0.004353758 14 6 -0.000470240 -0.001788102 0.003570155 15 1 0.000122702 0.000231587 -0.000016847 16 1 -0.000906647 0.000266127 0.003971586 ------------------------------------------------------------------- Cartesian Forces: Max 0.004611503 RMS 0.001852966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003650079 RMS 0.000864426 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 13 Eigenvalues --- -0.04531 0.00225 0.00524 0.01367 0.02358 Eigenvalues --- 0.02752 0.02832 0.03334 0.03447 0.03836 Eigenvalues --- 0.04116 0.05295 0.05523 0.05979 0.06292 Eigenvalues --- 0.06469 0.07252 0.07279 0.07722 0.08527 Eigenvalues --- 0.11076 0.12099 0.13717 0.13785 0.17786 Eigenvalues --- 0.19395 0.25461 0.29982 0.33290 0.35539 Eigenvalues --- 0.35854 0.38275 0.38958 0.39134 0.39217 Eigenvalues --- 0.39338 0.39369 0.39572 0.44814 0.45189 Eigenvalues --- 0.51024 0.529661000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A27 A15 D10 1 0.34364 -0.30603 -0.19173 -0.18730 0.18470 D7 D35 A9 A21 R16 1 0.17307 0.17161 0.17042 0.16790 -0.16385 RFO step: Lambda0=2.135138518D-06 Lambda=-2.02974786D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02034228 RMS(Int)= 0.00023567 Iteration 2 RMS(Cart)= 0.00021918 RMS(Int)= 0.00007849 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03273 -0.00001 0.00000 -0.00011 -0.00011 2.03262 R2 2.62714 0.00046 0.00000 0.00345 0.00343 2.63057 R3 2.62933 0.00071 0.00000 0.00390 0.00386 2.63320 R4 2.03357 -0.00001 0.00000 0.00089 0.00089 2.03445 R5 2.02613 -0.00043 0.00000 0.00556 0.00559 2.03172 R6 3.71348 0.00250 0.00000 0.06357 0.06359 3.77706 R7 4.37273 0.00356 0.00000 0.09756 0.09760 4.47033 R8 4.36857 0.00365 0.00000 0.11764 0.11758 4.48615 R9 2.03355 0.00001 0.00000 0.00074 0.00074 2.03429 R10 2.02652 -0.00034 0.00000 0.00544 0.00547 2.03199 R11 3.70815 0.00191 0.00000 0.05958 0.05960 3.76775 R12 4.38126 0.00315 0.00000 0.09203 0.09208 4.47334 R13 4.37567 0.00328 0.00000 0.11150 0.11143 4.48710 R14 2.03245 0.00005 0.00000 0.00205 0.00205 2.03450 R15 2.62849 -0.00002 0.00000 -0.00597 -0.00594 2.62255 R16 2.63068 0.00022 0.00000 -0.00633 -0.00631 2.62437 R17 2.03351 0.00007 0.00000 -0.00018 -0.00018 2.03333 R18 2.02639 -0.00047 0.00000 0.00391 0.00389 2.03028 R19 2.03372 0.00002 0.00000 -0.00004 -0.00004 2.03368 R20 2.02687 -0.00039 0.00000 0.00381 0.00378 2.03065 A1 2.06734 0.00000 0.00000 0.00194 0.00200 2.06934 A2 2.06711 -0.00003 0.00000 -0.00004 0.00002 2.06713 A3 2.09548 -0.00011 0.00000 -0.00244 -0.00256 2.09293 A4 2.07871 -0.00004 0.00000 -0.00589 -0.00594 2.07277 A5 2.07315 -0.00019 0.00000 0.00334 0.00304 2.07619 A6 1.79477 -0.00014 0.00000 0.00000 -0.00003 1.79475 A7 1.98561 -0.00017 0.00000 -0.01177 -0.01180 1.97382 A8 1.77108 -0.00009 0.00000 -0.00735 -0.00739 1.76369 A9 1.64991 0.00097 0.00000 0.03397 0.03394 1.68385 A10 2.07861 -0.00003 0.00000 -0.00636 -0.00638 2.07223 A11 2.07063 -0.00023 0.00000 0.00372 0.00340 2.07404 A12 1.79200 0.00000 0.00000 0.00088 0.00086 1.79285 A13 1.98548 -0.00021 0.00000 -0.01201 -0.01205 1.97343 A14 1.77229 -0.00017 0.00000 -0.00653 -0.00658 1.76571 A15 1.65669 0.00103 0.00000 0.03257 0.03254 1.68923 A16 2.06825 -0.00026 0.00000 -0.01109 -0.01111 2.05714 A17 2.06783 -0.00025 0.00000 -0.01068 -0.01071 2.05712 A18 2.09280 0.00042 0.00000 0.01536 0.01528 2.10808 A19 1.79598 -0.00020 0.00000 -0.01730 -0.01717 1.77881 A20 1.77097 -0.00010 0.00000 -0.01101 -0.01111 1.75986 A21 1.65225 0.00093 0.00000 0.02280 0.02277 1.67502 A22 2.07803 0.00001 0.00000 0.00366 0.00346 2.08149 A23 2.07303 -0.00021 0.00000 0.00010 0.00016 2.07319 A24 1.98450 -0.00014 0.00000 0.00013 0.00020 1.98470 A25 1.79386 -0.00014 0.00000 -0.01424 -0.01412 1.77974 A26 1.77227 -0.00016 0.00000 -0.01176 -0.01187 1.76040 A27 1.65985 0.00097 0.00000 0.02172 0.02170 1.68155 A28 2.07782 0.00003 0.00000 0.00282 0.00267 2.08048 A29 2.07045 -0.00025 0.00000 0.00051 0.00054 2.07100 A30 1.98360 -0.00015 0.00000 -0.00020 -0.00012 1.98348 D1 0.31141 0.00035 0.00000 -0.00651 -0.00651 0.30490 D2 2.86501 -0.00044 0.00000 -0.03653 -0.03656 2.82845 D3 -1.62800 0.00057 0.00000 0.00526 0.00528 -1.62271 D4 3.10304 -0.00009 0.00000 -0.00822 -0.00820 3.09484 D5 -0.62655 -0.00088 0.00000 -0.03824 -0.03825 -0.66479 D6 1.16363 0.00012 0.00000 0.00355 0.00359 1.16723 D7 -0.31772 -0.00039 0.00000 0.00800 0.00800 -0.30972 D8 -2.86627 0.00053 0.00000 0.03840 0.03842 -2.82785 D9 1.62124 -0.00062 0.00000 -0.00234 -0.00238 1.61886 D10 -3.10940 0.00004 0.00000 0.00932 0.00929 -3.10010 D11 0.62524 0.00097 0.00000 0.03972 0.03971 0.66495 D12 -1.17044 -0.00018 0.00000 -0.00102 -0.00109 -1.17152 D13 -0.94857 0.00001 0.00000 -0.00207 -0.00198 -0.95056 D14 -3.10769 0.00012 0.00000 0.00529 0.00517 -3.10252 D15 1.16229 0.00004 0.00000 0.00121 0.00117 1.16346 D16 -3.10801 0.00015 0.00000 0.00742 0.00753 -3.10048 D17 1.01605 0.00026 0.00000 0.01478 0.01468 1.03074 D18 -0.99715 0.00017 0.00000 0.01070 0.01068 -0.98647 D19 1.16140 0.00009 0.00000 0.01206 0.01225 1.17366 D20 -0.99772 0.00020 0.00000 0.01943 0.01941 -0.97830 D21 -3.01092 0.00011 0.00000 0.01534 0.01541 -2.99551 D22 0.96249 -0.00011 0.00000 -0.00299 -0.00308 0.95942 D23 3.12108 -0.00020 0.00000 -0.01034 -0.01024 3.11084 D24 -1.14757 -0.00012 0.00000 -0.00702 -0.00700 -1.15456 D25 3.12122 -0.00021 0.00000 -0.01228 -0.01239 3.10883 D26 -1.00339 -0.00030 0.00000 -0.01963 -0.01955 -1.02294 D27 1.01116 -0.00023 0.00000 -0.01631 -0.01631 0.99485 D28 -1.14631 -0.00019 0.00000 -0.01731 -0.01749 -1.16381 D29 1.01227 -0.00028 0.00000 -0.02466 -0.02466 0.98761 D30 3.02681 -0.00020 0.00000 -0.02134 -0.02142 3.00539 D31 -1.62599 0.00054 0.00000 0.04472 0.04472 -1.58127 D32 0.31379 0.00028 0.00000 0.02098 0.02097 0.33477 D33 2.86352 -0.00037 0.00000 0.02806 0.02803 2.89156 D34 1.16247 0.00017 0.00000 0.02240 0.02245 1.18492 D35 3.10224 -0.00009 0.00000 -0.00134 -0.00129 3.10095 D36 -0.63121 -0.00074 0.00000 0.00574 0.00577 -0.62544 D37 1.61891 -0.00056 0.00000 -0.04338 -0.04340 1.57550 D38 -0.32093 -0.00028 0.00000 -0.02046 -0.02046 -0.34139 D39 -2.86375 0.00043 0.00000 -0.02599 -0.02598 -2.88973 D40 -1.16963 -0.00019 0.00000 -0.02099 -0.02106 -1.19068 D41 -3.10946 0.00008 0.00000 0.00194 0.00188 -3.10758 D42 0.63090 0.00079 0.00000 -0.00359 -0.00363 0.62727 Item Value Threshold Converged? Maximum Force 0.003650 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.076382 0.001800 NO RMS Displacement 0.020355 0.001200 NO Predicted change in Energy=-1.088338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.035413 -0.190859 -0.060047 2 1 0 -0.097330 -1.255087 0.083253 3 6 0 1.178005 0.444660 0.187957 4 1 0 2.074240 -0.150021 0.234383 5 1 0 1.343909 1.426386 -0.217772 6 6 0 -1.217250 0.547252 -0.069755 7 1 0 -2.148773 0.030547 -0.225092 8 1 0 -1.207929 1.535583 -0.493248 9 6 0 -0.185213 1.740548 2.066490 10 1 0 -0.123389 2.798100 1.874506 11 6 0 0.998186 1.016163 2.094786 12 1 0 1.929436 1.535556 2.238902 13 1 0 0.988006 0.024557 2.508186 14 6 0 -1.399971 1.108691 1.834627 15 1 0 -2.298310 1.699321 1.786659 16 1 0 -1.552953 0.123221 2.234823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075616 0.000000 3 C 1.392039 2.127576 0.000000 4 H 2.130491 2.441255 1.076587 0.000000 5 H 2.131405 3.059098 1.075140 1.795241 0.000000 6 C 1.393427 2.127453 2.411262 3.378254 2.711885 7 H 2.131326 2.440563 3.377803 4.251772 3.761283 8 H 2.131445 3.058369 2.710504 3.760764 2.568985 9 C 2.876618 3.593714 2.658303 3.469293 2.766725 10 H 3.561476 4.431432 3.174391 4.026289 2.900378 11 C 2.677411 3.225677 1.998736 2.445194 2.373970 12 H 3.482284 4.067221 2.441532 2.623020 2.527846 13 H 2.773015 2.948855 2.365598 2.525977 3.085878 14 C 2.672197 3.217395 3.130243 4.026820 3.441242 15 H 3.479052 4.058871 4.026759 4.994880 4.166293 16 H 2.769115 2.940718 3.427990 4.151259 4.013138 6 7 8 9 10 6 C 0.000000 7 H 1.076499 0.000000 8 H 1.075282 1.795057 0.000000 9 C 2.655673 3.468576 2.764095 0.000000 10 H 3.169069 4.021174 2.894207 1.076614 0.000000 11 C 3.132614 4.031950 3.440154 1.387792 2.117016 12 H 4.025949 4.996809 4.160252 2.131545 2.437395 13 H 3.432512 4.160556 4.014217 2.125126 3.054389 14 C 1.993808 2.442445 2.374472 1.388756 2.117866 15 H 2.437668 2.618074 2.532532 2.131944 2.438302 16 H 2.367188 2.532739 3.091307 2.124806 3.054253 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074377 1.800533 0.000000 14 C 2.414002 3.380917 2.707668 0.000000 15 H 3.380612 4.255018 3.758365 1.076177 0.000000 16 H 2.706524 3.757890 2.557525 1.074576 1.800139 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 -1.417668 0.017813 -0.270391 2 1 0 -1.845172 0.020503 -1.257398 3 6 0 -0.945567 1.217884 0.253751 4 1 0 -1.266551 2.141651 -0.196430 5 1 0 -0.790598 1.297336 1.314693 6 6 0 -0.974440 -1.193202 0.257462 7 1 0 -1.321973 -2.109750 -0.187523 8 1 0 -0.822193 -1.271451 1.319031 9 6 0 1.407453 -0.018886 0.270234 10 1 0 1.789996 -0.026020 1.276567 11 6 0 0.987114 1.194814 -0.255327 12 1 0 1.326495 2.109886 0.197694 13 1 0 0.824611 1.271396 -1.314579 14 6 0 0.951090 -1.218915 -0.259204 15 1 0 1.268775 -2.144730 0.188123 16 1 0 0.788717 -1.285873 -1.319328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955664 4.0787580 2.4853736 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2246500125 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619068557 A.U. after 14 cycles Convg = 0.3193D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000269153 0.003249533 0.000927590 2 1 0.000001991 0.000296038 0.001295645 3 6 0.001035360 -0.001207164 -0.004727186 4 1 -0.000193348 -0.000338114 0.000335025 5 1 -0.001015959 -0.000159681 0.000417588 6 6 -0.000225963 -0.000529953 -0.003426849 7 1 0.000029085 -0.000415045 0.000344958 8 1 0.000763865 -0.000257718 0.000623999 9 6 0.000858274 0.004124796 -0.000202035 10 1 -0.000133257 -0.000046099 0.001054521 11 6 -0.000143977 -0.002982263 0.001281757 12 1 -0.000298338 0.000375584 -0.000186528 13 1 0.000030202 0.000459173 0.001221816 14 6 -0.001110848 -0.003388718 0.000058385 15 1 0.000437021 0.000339761 -0.000065592 16 1 -0.000303261 0.000479870 0.001046907 ------------------------------------------------------------------- Cartesian Forces: Max 0.004727186 RMS 0.001435682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001932292 RMS 0.000588867 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 Eigenvalues --- -0.04521 0.00365 0.00608 0.01079 0.02211 Eigenvalues --- 0.02739 0.02832 0.03064 0.03488 0.03841 Eigenvalues --- 0.04120 0.05301 0.05516 0.05970 0.06326 Eigenvalues --- 0.06464 0.07263 0.07276 0.07728 0.08553 Eigenvalues --- 0.11071 0.12099 0.13647 0.13761 0.17775 Eigenvalues --- 0.19420 0.25475 0.29773 0.33265 0.35490 Eigenvalues --- 0.35780 0.38253 0.38956 0.39135 0.39216 Eigenvalues --- 0.39334 0.39368 0.39571 0.44797 0.45028 Eigenvalues --- 0.51022 0.529511000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A27 A15 D10 1 0.33483 -0.31149 -0.19465 -0.19174 0.18314 D35 D7 A9 D38 A21 1 0.17267 0.17187 0.16770 0.16617 0.16541 RFO step: Lambda0=8.074019405D-06 Lambda=-1.48884085D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.673 Iteration 1 RMS(Cart)= 0.02321398 RMS(Int)= 0.00080944 Iteration 2 RMS(Cart)= 0.00073065 RMS(Int)= 0.00021569 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00021569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03262 -0.00012 0.00000 0.00246 0.00246 2.03508 R2 2.63057 -0.00173 0.00000 -0.01564 -0.01558 2.61499 R3 2.63320 -0.00126 0.00000 -0.01771 -0.01766 2.61553 R4 2.03445 0.00004 0.00000 -0.00149 -0.00149 2.03297 R5 2.03172 -0.00078 0.00000 0.00096 0.00099 2.03271 R6 3.77706 0.00116 0.00000 0.03716 0.03731 3.81438 R7 4.47033 0.00095 0.00000 0.08925 0.08913 4.55946 R8 4.48615 0.00059 0.00000 0.03787 0.03781 4.52397 R9 2.03429 0.00012 0.00000 -0.00130 -0.00130 2.03299 R10 2.03199 -0.00066 0.00000 0.00026 0.00027 2.03226 R11 3.76775 0.00050 0.00000 0.03952 0.03965 3.80740 R12 4.47334 0.00064 0.00000 0.07653 0.07642 4.54975 R13 4.48710 0.00034 0.00000 0.02743 0.02742 4.51452 R14 2.03450 -0.00024 0.00000 -0.00353 -0.00353 2.03098 R15 2.62255 0.00114 0.00000 0.01088 0.01084 2.63339 R16 2.62437 0.00181 0.00000 0.01072 0.01066 2.63503 R17 2.03333 -0.00010 0.00000 0.00092 0.00092 2.03425 R18 2.03028 -0.00047 0.00000 0.00525 0.00532 2.03559 R19 2.03368 -0.00018 0.00000 0.00065 0.00065 2.03433 R20 2.03065 -0.00035 0.00000 0.00468 0.00475 2.03540 A1 2.06934 -0.00103 0.00000 -0.02369 -0.02385 2.04549 A2 2.06713 -0.00082 0.00000 -0.01942 -0.01964 2.04749 A3 2.09293 0.00190 0.00000 0.02806 0.02762 2.12055 A4 2.07277 0.00015 0.00000 0.01047 0.00999 2.08276 A5 2.07619 -0.00010 0.00000 -0.00374 -0.00414 2.07204 A6 1.79475 -0.00074 0.00000 -0.02686 -0.02649 1.76825 A7 1.97382 0.00042 0.00000 0.01771 0.01762 1.99143 A8 1.76369 -0.00001 0.00000 -0.01585 -0.01603 1.74766 A9 1.68385 -0.00001 0.00000 0.00244 0.00230 1.68615 A10 2.07223 0.00015 0.00000 0.01045 0.00997 2.08219 A11 2.07404 -0.00018 0.00000 -0.00160 -0.00215 2.07188 A12 1.79285 -0.00052 0.00000 -0.02559 -0.02527 1.76759 A13 1.97343 0.00040 0.00000 0.01940 0.01921 1.99264 A14 1.76571 -0.00021 0.00000 -0.01628 -0.01648 1.74923 A15 1.68923 0.00015 0.00000 -0.00473 -0.00481 1.68442 A16 2.05714 0.00097 0.00000 0.01146 0.01161 2.06875 A17 2.05712 0.00094 0.00000 0.01144 0.01159 2.06872 A18 2.10808 -0.00193 0.00000 -0.02678 -0.02713 2.08095 A19 1.77881 0.00045 0.00000 0.01610 0.01623 1.79503 A20 1.75986 -0.00010 0.00000 -0.00271 -0.00276 1.75709 A21 1.67502 0.00010 0.00000 0.03121 0.03113 1.70615 A22 2.08149 -0.00046 0.00000 -0.01315 -0.01322 2.06826 A23 2.07319 0.00009 0.00000 0.00206 0.00121 2.07440 A24 1.98470 0.00012 0.00000 -0.01355 -0.01375 1.97095 A25 1.77974 0.00035 0.00000 0.01899 0.01918 1.79892 A26 1.76040 -0.00005 0.00000 -0.00435 -0.00442 1.75598 A27 1.68155 0.00023 0.00000 0.02276 0.02263 1.70417 A28 2.08048 -0.00040 0.00000 -0.01301 -0.01302 2.06746 A29 2.07100 0.00002 0.00000 0.00415 0.00341 2.07441 A30 1.98348 0.00009 0.00000 -0.01228 -0.01236 1.97112 D1 0.30490 -0.00016 0.00000 0.05244 0.05234 0.35724 D2 2.82845 0.00080 0.00000 0.10071 0.10057 2.92902 D3 -1.62271 0.00028 0.00000 0.08520 0.08528 -1.53743 D4 3.09484 -0.00017 0.00000 0.00096 0.00107 3.09591 D5 -0.66479 0.00079 0.00000 0.04923 0.04930 -0.61550 D6 1.16723 0.00027 0.00000 0.03372 0.03401 1.20124 D7 -0.30972 0.00004 0.00000 -0.04807 -0.04801 -0.35773 D8 -2.82785 -0.00072 0.00000 -0.10296 -0.10294 -2.93079 D9 1.61886 -0.00050 0.00000 -0.08048 -0.08067 1.53819 D10 -3.10010 0.00009 0.00000 0.00421 0.00415 -3.09596 D11 0.66495 -0.00067 0.00000 -0.05068 -0.05079 0.61417 D12 -1.17152 -0.00045 0.00000 -0.02820 -0.02852 -1.20004 D13 -0.95056 -0.00016 0.00000 -0.00847 -0.00834 -0.95890 D14 -3.10252 0.00021 0.00000 0.00092 0.00112 -3.10140 D15 1.16346 0.00007 0.00000 0.00738 0.00775 1.17121 D16 -3.10048 -0.00004 0.00000 -0.00332 -0.00355 -3.10403 D17 1.03074 0.00033 0.00000 0.00607 0.00592 1.03666 D18 -0.98647 0.00020 0.00000 0.01253 0.01255 -0.97392 D19 1.17366 -0.00047 0.00000 -0.01898 -0.01900 1.15466 D20 -0.97830 -0.00010 0.00000 -0.00959 -0.00954 -0.98784 D21 -2.99551 -0.00024 0.00000 -0.00313 -0.00291 -2.99842 D22 0.95942 0.00007 0.00000 -0.00200 -0.00215 0.95727 D23 3.11084 -0.00025 0.00000 -0.01078 -0.01094 3.09990 D24 -1.15456 -0.00011 0.00000 -0.01844 -0.01876 -1.17332 D25 3.10883 -0.00004 0.00000 -0.00686 -0.00671 3.10212 D26 -1.02294 -0.00037 0.00000 -0.01564 -0.01550 -1.03844 D27 0.99485 -0.00023 0.00000 -0.02330 -0.02332 0.97152 D28 -1.16381 0.00036 0.00000 0.00845 0.00839 -1.15542 D29 0.98761 0.00004 0.00000 -0.00034 -0.00041 0.98720 D30 3.00539 0.00018 0.00000 -0.00799 -0.00823 2.99717 D31 -1.58127 -0.00011 0.00000 -0.00404 -0.00391 -1.58518 D32 0.33477 -0.00013 0.00000 -0.00215 -0.00221 0.33256 D33 2.89156 -0.00054 0.00000 -0.05196 -0.05199 2.83957 D34 1.18492 0.00007 0.00000 -0.01283 -0.01260 1.17232 D35 3.10095 0.00005 0.00000 -0.01093 -0.01089 3.09006 D36 -0.62544 -0.00036 0.00000 -0.06075 -0.06068 -0.68612 D37 1.57550 0.00011 0.00000 0.00857 0.00845 1.58395 D38 -0.34139 0.00010 0.00000 0.00671 0.00674 -0.33465 D39 -2.88973 0.00060 0.00000 0.04896 0.04904 -2.84069 D40 -1.19068 -0.00008 0.00000 0.01736 0.01713 -1.17356 D41 -3.10758 -0.00008 0.00000 0.01550 0.01543 -3.09215 D42 0.62727 0.00042 0.00000 0.05774 0.05772 0.68499 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.149088 0.001800 NO RMS Displacement 0.023364 0.001200 NO Predicted change in Energy=-7.282674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033849 -0.174855 -0.066446 2 1 0 -0.099899 -1.225159 0.162147 3 6 0 1.182610 0.445784 0.156989 4 1 0 2.075407 -0.151251 0.218698 5 1 0 1.340559 1.432224 -0.241815 6 6 0 -1.216571 0.543252 -0.100637 7 1 0 -2.146739 0.019651 -0.234799 8 1 0 -1.206455 1.535940 -0.514162 9 6 0 -0.185191 1.745781 2.082149 10 1 0 -0.123580 2.805713 1.915322 11 6 0 0.994008 1.003232 2.087779 12 1 0 1.926065 1.520466 2.237933 13 1 0 0.985886 0.018078 2.523375 14 6 0 -1.394841 1.100706 1.827271 15 1 0 -2.292268 1.693408 1.780061 16 1 0 -1.559890 0.121649 2.244793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076920 0.000000 3 C 1.383795 2.106397 0.000000 4 H 2.128573 2.426609 1.075800 0.000000 5 H 2.121899 3.049556 1.075666 1.805399 0.000000 6 C 1.384080 2.107911 2.414941 3.379560 2.710925 7 H 2.128493 2.428307 3.379298 4.249869 3.762533 8 H 2.121857 3.050497 2.710446 3.762222 2.563632 9 C 2.885864 3.538386 2.695758 3.490198 2.797685 10 H 3.580398 4.395693 3.219803 4.056811 2.946764 11 C 2.661779 3.141722 2.018481 2.448616 2.393980 12 H 3.467787 3.993981 2.457233 2.625691 2.549462 13 H 2.790028 2.880966 2.412761 2.554852 3.126000 14 C 2.658105 3.139931 3.140385 4.024615 3.445785 15 H 3.464167 3.992764 4.033076 4.991714 4.165769 16 H 2.785416 2.878000 3.461978 4.170721 4.038988 6 7 8 9 10 6 C 0.000000 7 H 1.075811 0.000000 8 H 1.075423 1.805909 0.000000 9 C 2.697106 3.492198 2.797829 0.000000 10 H 3.221406 4.059352 2.947429 1.074748 0.000000 11 C 3.144425 4.028163 3.449046 1.393529 2.127836 12 H 4.037329 4.995457 4.169767 2.128952 2.440693 13 H 3.465843 4.173832 4.041893 2.133322 3.061299 14 C 2.014787 2.446664 2.388981 1.394395 2.128593 15 H 2.452959 2.623414 2.543078 2.129266 2.441050 16 H 2.407625 2.550132 3.120411 2.134023 3.061982 11 12 13 14 15 11 C 0.000000 12 H 1.076480 0.000000 13 H 1.077190 1.795156 0.000000 14 C 2.404988 3.372427 2.706383 0.000000 15 H 3.372039 4.246633 3.755735 1.076522 0.000000 16 H 2.706332 3.756144 2.563066 1.077088 1.795210 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 1.405041 0.026978 0.274422 2 1 0 1.739595 0.035232 1.298024 3 6 0 0.960543 1.225566 -0.255389 4 1 0 1.257759 2.149436 0.208801 5 1 0 0.809529 1.296591 -1.318030 6 6 0 1.007491 -1.188919 -0.253997 7 1 0 1.340797 -2.099620 0.211727 8 1 0 0.858254 -1.266577 -1.316180 9 6 0 -1.426381 -0.027054 -0.280865 10 1 0 -1.819140 -0.034635 -1.281248 11 6 0 -0.992034 1.184001 0.254495 12 1 0 -1.335745 2.098348 -0.197876 13 1 0 -0.865493 1.265253 1.321136 14 6 0 -0.942077 -1.220468 0.253506 15 1 0 -1.249786 -2.147414 -0.199247 16 1 0 -0.811272 -1.297240 1.319861 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5952898 4.0336391 2.4734118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7961379440 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.618698961 A.U. after 14 cycles Convg = 0.2707D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055373 -0.008962013 0.002786892 2 1 0.000114420 -0.000720084 -0.002877293 3 6 0.002035989 0.005292980 0.001586908 4 1 -0.000286940 -0.000045100 -0.000266148 5 1 0.000600950 -0.000988437 0.000003657 6 6 -0.001941651 0.005780306 0.002050404 7 1 0.000304498 0.000037480 -0.000259629 8 1 -0.000690332 -0.000924572 -0.000563764 9 6 0.000205351 -0.008164290 -0.005811062 10 1 0.000020561 0.000409927 -0.000281463 11 6 0.000916194 0.003420882 0.005624904 12 1 0.000404070 0.000156509 -0.000610988 13 1 -0.001021706 0.000601877 -0.003226761 14 6 -0.002034929 0.003384642 0.004907996 15 1 -0.000264612 0.000150382 -0.000529972 16 1 0.001693510 0.000569511 -0.002533679 ------------------------------------------------------------------- Cartesian Forces: Max 0.008962013 RMS 0.002825525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005029527 RMS 0.001255227 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 Eigenvalues --- -0.04525 0.00313 0.00602 0.01393 0.02721 Eigenvalues --- 0.02742 0.02942 0.02972 0.03502 0.03854 Eigenvalues --- 0.04163 0.05339 0.05519 0.05967 0.06328 Eigenvalues --- 0.06461 0.07265 0.07277 0.07788 0.08784 Eigenvalues --- 0.11073 0.12099 0.13507 0.13578 0.17896 Eigenvalues --- 0.20443 0.25499 0.29673 0.33252 0.35546 Eigenvalues --- 0.35756 0.38261 0.38969 0.39137 0.39226 Eigenvalues --- 0.39336 0.39369 0.39571 0.44793 0.45164 Eigenvalues --- 0.51095 0.529371000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A27 A15 D10 1 0.33712 -0.30741 -0.19483 -0.18987 0.18500 D7 D35 A9 A21 D38 1 0.17092 0.17065 0.16816 0.16790 0.16597 RFO step: Lambda0=9.094492436D-08 Lambda=-1.20970597D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01178946 RMS(Int)= 0.00031752 Iteration 2 RMS(Cart)= 0.00030429 RMS(Int)= 0.00014492 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03508 0.00008 0.00000 -0.00243 -0.00243 2.03265 R2 2.61499 0.00451 0.00000 0.01501 0.01495 2.62994 R3 2.61553 0.00503 0.00000 0.01532 0.01524 2.63077 R4 2.03297 -0.00023 0.00000 0.00046 0.00046 2.03343 R5 2.03271 -0.00064 0.00000 -0.00091 -0.00089 2.03182 R6 3.81438 0.00017 0.00000 -0.00170 -0.00163 3.81275 R7 4.55946 -0.00104 0.00000 -0.03302 -0.03308 4.52638 R8 4.52397 -0.00033 0.00000 0.01440 0.01438 4.53835 R9 2.03299 -0.00025 0.00000 0.00025 0.00025 2.03323 R10 2.03226 -0.00051 0.00000 -0.00048 -0.00046 2.03180 R11 3.80740 -0.00011 0.00000 -0.00021 -0.00014 3.80725 R12 4.54975 -0.00092 0.00000 -0.02820 -0.02823 4.52152 R13 4.51452 -0.00023 0.00000 0.02065 0.02061 4.53513 R14 2.03098 0.00045 0.00000 0.00384 0.00384 2.03482 R15 2.63339 -0.00211 0.00000 -0.01006 -0.00999 2.62340 R16 2.63503 -0.00228 0.00000 -0.01157 -0.01150 2.62352 R17 2.03425 0.00034 0.00000 -0.00020 -0.00020 2.03405 R18 2.03559 -0.00127 0.00000 -0.00394 -0.00391 2.03168 R19 2.03433 0.00033 0.00000 -0.00021 -0.00021 2.03412 R20 2.03540 -0.00125 0.00000 -0.00360 -0.00358 2.03182 A1 2.04549 0.00228 0.00000 0.01473 0.01486 2.06034 A2 2.04749 0.00193 0.00000 0.01259 0.01271 2.06020 A3 2.12055 -0.00406 0.00000 -0.02409 -0.02432 2.09623 A4 2.08276 -0.00045 0.00000 -0.00675 -0.00686 2.07591 A5 2.07204 0.00024 0.00000 -0.00040 -0.00068 2.07136 A6 1.76825 0.00056 0.00000 0.01350 0.01365 1.78190 A7 1.99143 -0.00017 0.00000 -0.00904 -0.00914 1.98229 A8 1.74766 0.00022 0.00000 0.00631 0.00625 1.75391 A9 1.68615 -0.00008 0.00000 0.00964 0.00962 1.69577 A10 2.08219 -0.00048 0.00000 -0.00705 -0.00716 2.07503 A11 2.07188 0.00015 0.00000 0.00004 -0.00032 2.07157 A12 1.76759 0.00092 0.00000 0.01449 0.01462 1.78221 A13 1.99264 -0.00022 0.00000 -0.01047 -0.01059 1.98205 A14 1.74923 -0.00002 0.00000 0.00503 0.00497 1.75420 A15 1.68442 0.00008 0.00000 0.01239 0.01236 1.69678 A16 2.06875 -0.00214 0.00000 -0.01065 -0.01088 2.05787 A17 2.06872 -0.00213 0.00000 -0.00979 -0.01001 2.05871 A18 2.08095 0.00476 0.00000 0.03323 0.03300 2.11395 A19 1.79503 -0.00128 0.00000 -0.02009 -0.01977 1.77526 A20 1.75709 -0.00011 0.00000 -0.00315 -0.00330 1.75379 A21 1.70615 -0.00028 0.00000 -0.01736 -0.01739 1.68876 A22 2.06826 0.00070 0.00000 0.00567 0.00544 2.07371 A23 2.07440 -0.00012 0.00000 0.00521 0.00464 2.07904 A24 1.97095 0.00045 0.00000 0.01402 0.01385 1.98479 A25 1.79892 -0.00158 0.00000 -0.02296 -0.02263 1.77628 A26 1.75598 0.00016 0.00000 -0.00192 -0.00208 1.75390 A27 1.70417 -0.00008 0.00000 -0.01540 -0.01542 1.68875 A28 2.06746 0.00072 0.00000 0.00602 0.00578 2.07325 A29 2.07441 -0.00015 0.00000 0.00631 0.00573 2.08014 A30 1.97112 0.00038 0.00000 0.01253 0.01236 1.98349 D1 0.35724 -0.00038 0.00000 -0.00760 -0.00763 0.34961 D2 2.92902 -0.00116 0.00000 -0.04113 -0.04114 2.88788 D3 -1.53743 -0.00083 0.00000 -0.02148 -0.02143 -1.55886 D4 3.09591 0.00054 0.00000 0.00458 0.00460 3.10051 D5 -0.61550 -0.00024 0.00000 -0.02895 -0.02890 -0.64440 D6 1.20124 0.00009 0.00000 -0.00930 -0.00920 1.19204 D7 -0.35773 0.00029 0.00000 0.00685 0.00688 -0.35085 D8 -2.93079 0.00139 0.00000 0.04334 0.04334 -2.88745 D9 1.53819 0.00068 0.00000 0.01969 0.01962 1.55781 D10 -3.09596 -0.00071 0.00000 -0.00581 -0.00583 -3.10179 D11 0.61417 0.00040 0.00000 0.03069 0.03064 0.64480 D12 -1.20004 -0.00032 0.00000 0.00703 0.00692 -1.19312 D13 -0.95890 0.00010 0.00000 0.00339 0.00341 -0.95549 D14 -3.10140 -0.00014 0.00000 0.00589 0.00590 -3.09549 D15 1.17121 -0.00051 0.00000 -0.00328 -0.00313 1.16808 D16 -3.10403 0.00032 0.00000 0.00379 0.00375 -3.10028 D17 1.03666 0.00007 0.00000 0.00629 0.00624 1.04290 D18 -0.97392 -0.00029 0.00000 -0.00288 -0.00279 -0.97671 D19 1.15466 0.00047 0.00000 0.00935 0.00937 1.16403 D20 -0.98784 0.00023 0.00000 0.01185 0.01186 -0.97598 D21 -2.99842 -0.00014 0.00000 0.00268 0.00283 -2.99559 D22 0.95727 -0.00009 0.00000 -0.00011 -0.00013 0.95715 D23 3.09990 0.00017 0.00000 -0.00285 -0.00284 3.09705 D24 -1.17332 0.00058 0.00000 0.00562 0.00547 -1.16786 D25 3.10212 -0.00030 0.00000 -0.00094 -0.00091 3.10121 D26 -1.03844 -0.00004 0.00000 -0.00368 -0.00363 -1.04207 D27 0.97152 0.00037 0.00000 0.00479 0.00468 0.97621 D28 -1.15542 -0.00051 0.00000 -0.00755 -0.00759 -1.16301 D29 0.98720 -0.00025 0.00000 -0.01029 -0.01030 0.97690 D30 2.99717 0.00016 0.00000 -0.00182 -0.00199 2.99517 D31 -1.58518 -0.00019 0.00000 -0.01695 -0.01692 -1.60210 D32 0.33256 -0.00086 0.00000 -0.03156 -0.03161 0.30095 D33 2.83957 0.00102 0.00000 0.01486 0.01484 2.85441 D34 1.17232 0.00072 0.00000 0.01710 0.01726 1.18958 D35 3.09006 0.00005 0.00000 0.00249 0.00257 3.09263 D36 -0.68612 0.00193 0.00000 0.04892 0.04902 -0.63710 D37 1.58395 0.00032 0.00000 0.01657 0.01654 1.60049 D38 -0.33465 0.00085 0.00000 0.03141 0.03147 -0.30318 D39 -2.84069 -0.00085 0.00000 -0.01430 -0.01429 -2.85499 D40 -1.17356 -0.00058 0.00000 -0.01730 -0.01747 -1.19103 D41 -3.09215 -0.00005 0.00000 -0.00245 -0.00254 -3.09470 D42 0.68499 -0.00176 0.00000 -0.04817 -0.04830 0.63668 Item Value Threshold Converged? Maximum Force 0.005030 0.000450 NO RMS Force 0.001255 0.000300 NO Maximum Displacement 0.049554 0.001800 NO RMS Displacement 0.011823 0.001200 NO Predicted change in Energy=-6.185238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034067 -0.189165 -0.065085 2 1 0 -0.099218 -1.243841 0.135924 3 6 0 1.180917 0.447847 0.169165 4 1 0 2.077881 -0.144324 0.220763 5 1 0 1.336568 1.429295 -0.241412 6 6 0 -1.215467 0.546936 -0.087837 7 1 0 -2.147541 0.029628 -0.233717 8 1 0 -1.200503 1.534042 -0.513763 9 6 0 -0.185680 1.731197 2.072019 10 1 0 -0.124425 2.793444 1.906696 11 6 0 0.999250 1.008395 2.098820 12 1 0 1.926489 1.537195 2.237307 13 1 0 0.998965 0.018621 2.518616 14 6 0 -1.402801 1.105379 1.838847 15 1 0 -2.293068 1.707811 1.782627 16 1 0 -1.572048 0.122159 2.239685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075635 0.000000 3 C 1.391705 2.121711 0.000000 4 H 2.131676 2.440470 1.076045 0.000000 5 H 2.128179 3.057698 1.075194 1.799841 0.000000 6 C 1.392146 2.122019 2.412162 3.379233 2.704630 7 H 2.131450 2.440079 3.378735 4.253351 3.754748 8 H 2.128692 3.058031 2.705064 3.755561 2.553796 9 C 2.877150 3.550605 2.671222 3.473965 2.785740 10 H 3.576596 4.408621 3.197617 4.040173 2.934241 11 C 2.680369 3.183106 2.017619 2.453427 2.401589 12 H 3.482112 4.031558 2.453521 2.629995 2.550235 13 H 2.790312 2.911536 2.395258 2.543765 3.117970 14 C 2.678477 3.180898 3.145757 4.036719 3.454931 15 H 3.480754 4.029499 4.032288 4.997502 4.165161 16 H 2.788239 2.908780 3.460050 4.179598 4.040358 6 7 8 9 10 6 C 0.000000 7 H 1.075941 0.000000 8 H 1.075181 1.799602 0.000000 9 C 2.669815 3.472845 2.784781 0.000000 10 H 3.196143 4.038941 2.933030 1.076778 0.000000 11 C 3.146329 4.037450 3.455548 1.388243 2.118007 12 H 4.032220 4.997643 4.164910 2.127490 2.427696 13 H 3.460698 4.180426 4.040976 2.129730 3.055502 14 C 2.014712 2.450999 2.399886 1.388309 2.118587 15 H 2.451019 2.627379 2.548981 2.127294 2.428375 16 H 2.392686 2.541155 3.116558 2.130524 3.056510 11 12 13 14 15 11 C 0.000000 12 H 1.076374 0.000000 13 H 1.075119 1.801528 0.000000 14 C 2.418025 3.380741 2.722428 0.000000 15 H 3.380610 4.247412 3.772602 1.076411 0.000000 16 H 2.723386 3.773870 2.588172 1.075192 1.800851 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 1.414934 0.003575 0.280937 2 1 0 1.777734 0.004127 1.293540 3 6 0 0.971909 1.208614 -0.256142 4 1 0 1.292198 2.130095 0.197907 5 1 0 0.832285 1.279111 -1.319898 6 6 0 0.976785 -1.203543 -0.256614 7 1 0 1.302319 -2.123245 0.197066 8 1 0 0.837751 -1.274680 -1.320392 9 6 0 -1.408235 -0.003835 -0.273729 10 1 0 -1.805741 -0.004838 -1.274448 11 6 0 -0.980114 1.206657 0.254137 12 1 0 -1.305526 2.120298 -0.212710 13 1 0 -0.833457 1.291849 1.315794 14 6 0 -0.972007 -1.211354 0.254479 15 1 0 -1.293126 -2.127095 -0.211313 16 1 0 -0.824067 -1.296306 1.316050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5812031 4.0430443 2.4724230 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7347213441 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619204996 A.U. after 12 cycles Convg = 0.3264D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015960 0.002739382 0.003483220 2 1 0.000108465 -0.000478770 -0.001275542 3 6 -0.000834688 -0.001429106 -0.002210355 4 1 -0.000003575 -0.000159834 0.000350223 5 1 -0.000310637 -0.000123924 0.000976482 6 6 0.000987863 -0.001288173 -0.001526225 7 1 -0.000182263 -0.000176703 0.000278493 8 1 0.000138249 -0.000161145 0.000903163 9 6 0.000577023 0.003057847 0.000995385 10 1 -0.000059740 -0.000574399 -0.000406328 11 6 0.000358640 -0.000739046 -0.000039208 12 1 -0.000228043 -0.000122548 0.000254597 13 1 -0.000300039 0.000256074 -0.000841717 14 6 -0.001044336 -0.001017080 -0.000693076 15 1 0.000167310 -0.000094029 0.000313515 16 1 0.000641732 0.000311455 -0.000562627 ------------------------------------------------------------------- Cartesian Forces: Max 0.003483220 RMS 0.001048034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001816457 RMS 0.000441290 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 Eigenvalues --- -0.04515 0.00380 0.01013 0.01648 0.02711 Eigenvalues --- 0.02762 0.02944 0.03026 0.03698 0.03881 Eigenvalues --- 0.04192 0.05349 0.05524 0.05971 0.06330 Eigenvalues --- 0.06469 0.07259 0.07279 0.07724 0.08808 Eigenvalues --- 0.11080 0.12121 0.13542 0.13812 0.17995 Eigenvalues --- 0.21906 0.25672 0.29720 0.33264 0.35650 Eigenvalues --- 0.35775 0.38274 0.39006 0.39139 0.39233 Eigenvalues --- 0.39345 0.39368 0.39579 0.44801 0.45619 Eigenvalues --- 0.51231 0.529461000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A15 A27 D10 1 0.33328 -0.31063 -0.19570 -0.19256 0.18478 D7 D35 D32 A21 A9 1 0.17580 0.17294 0.16750 0.16713 0.16465 RFO step: Lambda0=1.198249866D-06 Lambda=-2.98044009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01485609 RMS(Int)= 0.00041507 Iteration 2 RMS(Cart)= 0.00034477 RMS(Int)= 0.00017142 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00017142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03265 0.00022 0.00000 0.00246 0.00246 2.03511 R2 2.62994 -0.00182 0.00000 -0.00604 -0.00593 2.62401 R3 2.63077 -0.00158 0.00000 -0.00657 -0.00649 2.62429 R4 2.03343 0.00010 0.00000 0.00092 0.00092 2.03435 R5 2.03182 -0.00029 0.00000 -0.00067 -0.00066 2.03117 R6 3.81275 0.00048 0.00000 -0.00285 -0.00284 3.80991 R7 4.52638 -0.00033 0.00000 0.00124 0.00125 4.52763 R8 4.53835 -0.00043 0.00000 -0.01150 -0.01153 4.52681 R9 2.03323 0.00021 0.00000 0.00125 0.00125 2.03448 R10 2.03180 -0.00026 0.00000 -0.00057 -0.00058 2.03122 R11 3.80725 0.00025 0.00000 -0.00041 -0.00041 3.80684 R12 4.52152 -0.00032 0.00000 0.00145 0.00146 4.52298 R13 4.53513 -0.00045 0.00000 -0.01463 -0.01462 4.52050 R14 2.03482 -0.00051 0.00000 -0.00188 -0.00188 2.03294 R15 2.62340 0.00057 0.00000 0.00691 0.00683 2.63023 R16 2.62352 0.00103 0.00000 0.00647 0.00637 2.62989 R17 2.03405 -0.00022 0.00000 -0.00068 -0.00068 2.03337 R18 2.03168 -0.00038 0.00000 -0.00091 -0.00092 2.03076 R19 2.03412 -0.00021 0.00000 -0.00071 -0.00071 2.03341 R20 2.03182 -0.00042 0.00000 -0.00141 -0.00141 2.03041 A1 2.06034 -0.00044 0.00000 0.00383 0.00282 2.06316 A2 2.06020 -0.00047 0.00000 0.00018 -0.00090 2.05931 A3 2.09623 0.00117 0.00000 0.02105 0.02065 2.11688 A4 2.07591 -0.00012 0.00000 -0.00442 -0.00452 2.07139 A5 2.07136 0.00028 0.00000 0.00895 0.00898 2.08034 A6 1.78190 -0.00019 0.00000 -0.00555 -0.00538 1.77652 A7 1.98229 0.00014 0.00000 -0.00040 -0.00039 1.98190 A8 1.75391 0.00009 0.00000 0.00375 0.00369 1.75760 A9 1.69577 -0.00041 0.00000 -0.00506 -0.00509 1.69068 A10 2.07503 -0.00009 0.00000 -0.00367 -0.00375 2.07128 A11 2.07157 0.00019 0.00000 0.00983 0.00983 2.08139 A12 1.78221 -0.00016 0.00000 -0.00646 -0.00632 1.77589 A13 1.98205 0.00014 0.00000 0.00013 0.00014 1.98218 A14 1.75420 0.00008 0.00000 0.00406 0.00398 1.75818 A15 1.69678 -0.00031 0.00000 -0.00824 -0.00822 1.68856 A16 2.05787 0.00080 0.00000 0.00570 0.00564 2.06351 A17 2.05871 0.00065 0.00000 0.00573 0.00567 2.06438 A18 2.11395 -0.00155 0.00000 -0.00995 -0.00984 2.10411 A19 1.77526 0.00030 0.00000 0.00119 0.00107 1.77633 A20 1.75379 0.00008 0.00000 0.00378 0.00386 1.75765 A21 1.68876 -0.00033 0.00000 0.00252 0.00253 1.69129 A22 2.07371 -0.00015 0.00000 -0.00018 -0.00025 2.07346 A23 2.07904 -0.00002 0.00000 -0.00286 -0.00277 2.07626 A24 1.98479 0.00013 0.00000 -0.00115 -0.00117 1.98362 A25 1.77628 0.00029 0.00000 0.00270 0.00261 1.77890 A26 1.75390 0.00010 0.00000 0.00210 0.00216 1.75606 A27 1.68875 -0.00019 0.00000 0.00153 0.00153 1.69028 A28 2.07325 -0.00012 0.00000 0.00080 0.00075 2.07399 A29 2.08014 -0.00017 0.00000 -0.00487 -0.00480 2.07534 A30 1.98349 0.00018 0.00000 0.00046 0.00045 1.98393 D1 0.34961 -0.00065 0.00000 -0.07336 -0.07344 0.27617 D2 2.88788 -0.00008 0.00000 -0.06618 -0.06631 2.82157 D3 -1.55886 -0.00059 0.00000 -0.07239 -0.07250 -1.63136 D4 3.10051 -0.00004 0.00000 -0.00294 -0.00285 3.09767 D5 -0.64440 0.00053 0.00000 0.00424 0.00428 -0.64012 D6 1.19204 0.00002 0.00000 -0.00198 -0.00191 1.19013 D7 -0.35085 0.00061 0.00000 0.07639 0.07638 -0.27447 D8 -2.88745 0.00014 0.00000 0.06526 0.06526 -2.82219 D9 1.55781 0.00055 0.00000 0.07552 0.07550 1.63331 D10 -3.10179 -0.00001 0.00000 0.00518 0.00514 -3.09665 D11 0.64480 -0.00047 0.00000 -0.00595 -0.00598 0.63882 D12 -1.19312 -0.00006 0.00000 0.00431 0.00426 -1.18886 D13 -0.95549 -0.00021 0.00000 0.00289 0.00273 -0.95276 D14 -3.09549 -0.00018 0.00000 0.00128 0.00120 -3.09429 D15 1.16808 -0.00025 0.00000 0.00099 0.00089 1.16897 D16 -3.10028 -0.00004 0.00000 0.00826 0.00818 -3.09209 D17 1.04290 -0.00001 0.00000 0.00666 0.00666 1.04956 D18 -0.97671 -0.00008 0.00000 0.00636 0.00635 -0.97036 D19 1.16403 -0.00010 0.00000 0.00917 0.00911 1.17314 D20 -0.97598 -0.00007 0.00000 0.00757 0.00758 -0.96840 D21 -2.99559 -0.00014 0.00000 0.00727 0.00727 -2.98832 D22 0.95715 0.00012 0.00000 -0.00605 -0.00591 0.95123 D23 3.09705 0.00012 0.00000 -0.00346 -0.00338 3.09368 D24 -1.16786 0.00028 0.00000 -0.00212 -0.00203 -1.16989 D25 3.10121 -0.00001 0.00000 -0.01082 -0.01076 3.09044 D26 -1.04207 -0.00001 0.00000 -0.00823 -0.00823 -1.05030 D27 0.97621 0.00015 0.00000 -0.00689 -0.00688 0.96932 D28 -1.16301 0.00007 0.00000 -0.01195 -0.01192 -1.17493 D29 0.97690 0.00007 0.00000 -0.00936 -0.00938 0.96752 D30 2.99517 0.00023 0.00000 -0.00802 -0.00804 2.98714 D31 -1.60210 0.00005 0.00000 0.00052 0.00050 -1.60159 D32 0.30095 0.00029 0.00000 0.00580 0.00578 0.30673 D33 2.85441 0.00026 0.00000 -0.00223 -0.00220 2.85221 D34 1.18958 -0.00011 0.00000 0.00654 0.00648 1.19605 D35 3.09263 0.00013 0.00000 0.01182 0.01175 3.10438 D36 -0.63710 0.00010 0.00000 0.00379 0.00377 -0.63333 D37 1.60049 -0.00004 0.00000 0.00050 0.00051 1.60100 D38 -0.30318 -0.00030 0.00000 -0.00414 -0.00413 -0.30731 D39 -2.85499 -0.00015 0.00000 0.00227 0.00225 -2.85273 D40 -1.19103 0.00009 0.00000 -0.00552 -0.00545 -1.19648 D41 -3.09470 -0.00017 0.00000 -0.01016 -0.01010 -3.10479 D42 0.63668 -0.00001 0.00000 -0.00374 -0.00372 0.63297 Item Value Threshold Converged? Maximum Force 0.001816 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 0.101456 0.001800 NO RMS Displacement 0.014871 0.001200 NO Predicted change in Energy=-1.530192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034296 -0.178770 -0.057427 2 1 0 -0.094599 -1.244905 0.082236 3 6 0 1.184368 0.445549 0.173219 4 1 0 2.072966 -0.159768 0.227175 5 1 0 1.356398 1.425808 -0.232727 6 6 0 -1.220408 0.542933 -0.085863 7 1 0 -2.145686 0.010780 -0.226388 8 1 0 -1.224157 1.530859 -0.509356 9 6 0 -0.184286 1.743208 2.068015 10 1 0 -0.122243 2.804129 1.900955 11 6 0 0.999208 1.011346 2.099437 12 1 0 1.928376 1.534261 2.244372 13 1 0 0.989380 0.024056 2.523699 14 6 0 -1.402022 1.109723 1.838703 15 1 0 -2.295693 1.706739 1.786026 16 1 0 -1.562054 0.128674 2.246582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076934 0.000000 3 C 1.388565 2.121714 0.000000 4 H 2.126478 2.428347 1.076534 0.000000 5 H 2.130594 3.055700 1.074846 1.799730 0.000000 6 C 1.388714 2.119450 2.420652 3.382025 2.727814 7 H 2.126604 2.424654 3.382007 4.246390 3.777160 8 H 2.131394 3.054627 2.728516 3.777793 2.597466 9 C 2.869495 3.588897 2.673460 3.479252 2.787089 10 H 3.569409 4.438827 3.202376 4.050330 2.939175 11 C 2.671435 3.218102 2.016117 2.455571 2.395486 12 H 3.476325 4.060915 2.455304 2.638129 2.544591 13 H 2.784109 2.957367 2.395921 2.545972 3.114081 14 C 2.669494 3.215401 3.147122 4.035365 3.464046 15 H 3.473813 4.057082 4.037644 4.999904 4.182351 16 H 2.781551 2.953733 3.455732 4.168282 4.043130 6 7 8 9 10 6 C 0.000000 7 H 1.076602 0.000000 8 H 1.074876 1.799979 0.000000 9 C 2.674584 3.480327 2.787340 0.000000 10 H 3.204126 4.052494 2.940243 1.075785 0.000000 11 C 3.149864 4.037444 3.466850 1.391858 2.123940 12 H 4.040739 5.002363 4.185869 2.130282 2.436297 13 H 3.458644 4.170347 4.045939 2.130874 3.058157 14 C 2.014495 2.454651 2.392148 1.391678 2.124317 15 H 2.452479 2.636017 2.539272 2.130466 2.437490 16 H 2.393456 2.543640 3.110545 2.129989 3.057871 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.074633 1.800127 0.000000 14 C 2.417347 3.381768 2.714166 0.000000 15 H 3.382036 4.252363 3.763946 1.076035 0.000000 16 H 2.713084 3.762816 2.568571 1.074445 1.800174 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 -1.406252 0.022142 -0.271718 2 1 0 -1.831856 0.027309 -1.260970 3 6 0 -0.955068 1.225095 0.255019 4 1 0 -1.269406 2.143337 -0.210759 5 1 0 -0.807688 1.310303 1.316298 6 6 0 -0.993758 -1.195248 0.253960 7 1 0 -1.336624 -2.102520 -0.213343 8 1 0 -0.847733 -1.286853 1.314923 9 6 0 1.409608 -0.021954 0.278726 10 1 0 1.808990 -0.027701 1.277613 11 6 0 0.994588 1.193608 -0.257404 12 1 0 1.336261 2.105613 0.200096 13 1 0 0.850300 1.271753 -1.319435 14 6 0 0.954800 -1.223411 -0.256453 15 1 0 1.266242 -2.146173 0.201110 16 1 0 0.808004 -1.296469 -1.318313 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738252 4.0481438 2.4697103 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6858891284 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619162482 A.U. after 14 cycles Convg = 0.4073D-08 -V/T = 2.0018 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 0.000030320 -0.003357358 -0.003600496 2 1 0.000107543 0.001015650 0.001971882 3 6 0.000536934 0.000109177 -0.000152840 4 1 -0.000186298 0.000105186 -0.000230406 5 1 -0.000736212 0.000149907 0.001085484 6 6 -0.000390943 0.000626272 -0.000011155 7 1 0.000291690 0.000134252 -0.000212497 8 1 0.000547355 -0.000012912 0.000998632 9 6 0.000033635 -0.001714543 0.001403504 10 1 0.000022289 -0.000198771 -0.000681092 11 6 -0.001950434 0.001748962 0.000225756 12 1 0.000103504 0.000058480 -0.000094433 13 1 -0.000305717 -0.000026360 -0.000795078 14 6 0.001598867 0.001419198 0.000619205 15 1 -0.000045240 0.000077984 0.000011882 16 1 0.000342707 -0.000135123 -0.000538348 ------------------------------------------------------------------- Cartesian Forces: Max 0.003600496 RMS 0.001038719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002365282 RMS 0.000503808 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 Eigenvalues --- -0.04508 0.00711 0.01426 0.01525 0.02732 Eigenvalues --- 0.02773 0.02930 0.03136 0.03762 0.03886 Eigenvalues --- 0.04196 0.05355 0.05528 0.05974 0.06314 Eigenvalues --- 0.06470 0.07271 0.07288 0.07747 0.08833 Eigenvalues --- 0.11083 0.12126 0.13811 0.13975 0.18009 Eigenvalues --- 0.22145 0.25890 0.29744 0.33275 0.35674 Eigenvalues --- 0.35793 0.38261 0.39012 0.39142 0.39237 Eigenvalues --- 0.39360 0.39377 0.39578 0.44808 0.45843 Eigenvalues --- 0.51358 0.529591000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A15 A27 D10 1 0.33680 -0.30620 -0.19583 -0.19522 0.18648 D7 D35 D32 A21 R16 1 0.17704 0.17175 0.16963 0.16483 -0.16433 RFO step: Lambda0=1.015665468D-10 Lambda=-2.79424169D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00817160 RMS(Int)= 0.00012875 Iteration 2 RMS(Cart)= 0.00010777 RMS(Int)= 0.00005560 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 -0.00076 0.00000 -0.00176 -0.00176 2.03335 R2 2.62401 0.00019 0.00000 0.00046 0.00049 2.62450 R3 2.62429 0.00038 0.00000 0.00053 0.00056 2.62485 R4 2.03435 -0.00022 0.00000 -0.00076 -0.00076 2.03359 R5 2.03117 -0.00019 0.00000 0.00012 0.00013 2.03129 R6 3.80991 0.00075 0.00000 0.00550 0.00552 3.81543 R7 4.52763 -0.00028 0.00000 -0.00547 -0.00547 4.52216 R8 4.52681 -0.00037 0.00000 -0.00340 -0.00342 4.52339 R9 2.03448 -0.00029 0.00000 -0.00097 -0.00097 2.03351 R10 2.03122 -0.00028 0.00000 -0.00013 -0.00013 2.03109 R11 3.80684 0.00070 0.00000 0.00390 0.00391 3.81075 R12 4.52298 -0.00017 0.00000 -0.00428 -0.00429 4.51869 R13 4.52050 -0.00023 0.00000 -0.00069 -0.00068 4.51982 R14 2.03294 -0.00009 0.00000 0.00020 0.00020 2.03314 R15 2.63023 -0.00237 0.00000 -0.00583 -0.00585 2.62438 R16 2.62989 -0.00214 0.00000 -0.00511 -0.00514 2.62476 R17 2.03337 0.00011 0.00000 -0.00008 -0.00008 2.03328 R18 2.03076 -0.00014 0.00000 0.00008 0.00008 2.03084 R19 2.03341 0.00008 0.00000 -0.00001 -0.00001 2.03340 R20 2.03041 -0.00004 0.00000 0.00032 0.00032 2.03073 A1 2.06316 0.00040 0.00000 -0.00221 -0.00252 2.06063 A2 2.05931 0.00091 0.00000 0.00127 0.00092 2.06022 A3 2.11688 -0.00159 0.00000 -0.01046 -0.01058 2.10630 A4 2.07139 -0.00023 0.00000 0.00390 0.00387 2.07525 A5 2.08034 0.00011 0.00000 -0.00240 -0.00239 2.07796 A6 1.77652 0.00021 0.00000 0.00307 0.00312 1.77964 A7 1.98190 0.00024 0.00000 0.00193 0.00192 1.98382 A8 1.75760 0.00011 0.00000 -0.00460 -0.00461 1.75299 A9 1.69068 -0.00055 0.00000 -0.00494 -0.00496 1.68572 A10 2.07128 -0.00023 0.00000 0.00400 0.00398 2.07526 A11 2.08139 0.00002 0.00000 -0.00407 -0.00405 2.07734 A12 1.77589 0.00039 0.00000 0.00362 0.00366 1.77954 A13 1.98218 0.00025 0.00000 0.00189 0.00189 1.98407 A14 1.75818 -0.00005 0.00000 -0.00483 -0.00487 1.75331 A15 1.68856 -0.00042 0.00000 -0.00242 -0.00242 1.68615 A16 2.06351 -0.00025 0.00000 -0.00310 -0.00317 2.06034 A17 2.06438 -0.00032 0.00000 -0.00396 -0.00403 2.06035 A18 2.10411 0.00046 0.00000 0.00173 0.00174 2.10585 A19 1.77633 0.00045 0.00000 0.00125 0.00121 1.77754 A20 1.75765 -0.00012 0.00000 -0.00450 -0.00448 1.75317 A21 1.69129 -0.00051 0.00000 -0.00616 -0.00615 1.68514 A22 2.07346 -0.00027 0.00000 0.00304 0.00301 2.07648 A23 2.07626 0.00015 0.00000 0.00037 0.00039 2.07666 A24 1.98362 0.00021 0.00000 0.00175 0.00172 1.98534 A25 1.77890 0.00023 0.00000 0.00078 0.00077 1.77967 A26 1.75606 0.00009 0.00000 -0.00339 -0.00337 1.75269 A27 1.69028 -0.00046 0.00000 -0.00468 -0.00469 1.68560 A28 2.07399 -0.00029 0.00000 0.00190 0.00188 2.07587 A29 2.07534 0.00022 0.00000 0.00072 0.00073 2.07607 A30 1.98393 0.00015 0.00000 0.00140 0.00138 1.98531 D1 0.27617 0.00055 0.00000 0.03753 0.03749 0.31366 D2 2.82157 0.00086 0.00000 0.04436 0.04430 2.86587 D3 -1.63136 0.00038 0.00000 0.03949 0.03944 -1.59192 D4 3.09767 -0.00027 0.00000 -0.00261 -0.00257 3.09509 D5 -0.64012 0.00004 0.00000 0.00422 0.00423 -0.63589 D6 1.19013 -0.00045 0.00000 -0.00065 -0.00062 1.18951 D7 -0.27447 -0.00070 0.00000 -0.03905 -0.03906 -0.31353 D8 -2.82219 -0.00085 0.00000 -0.04299 -0.04299 -2.86518 D9 1.63331 -0.00060 0.00000 -0.04090 -0.04092 1.59239 D10 -3.09665 0.00021 0.00000 0.00161 0.00160 -3.09505 D11 0.63882 0.00006 0.00000 -0.00233 -0.00233 0.63650 D12 -1.18886 0.00031 0.00000 -0.00024 -0.00026 -1.18912 D13 -0.95276 -0.00036 0.00000 -0.00254 -0.00260 -0.95535 D14 -3.09429 -0.00019 0.00000 -0.00462 -0.00464 -3.09893 D15 1.16897 -0.00024 0.00000 -0.00378 -0.00381 1.16516 D16 -3.09209 -0.00022 0.00000 -0.00617 -0.00619 -3.09828 D17 1.04956 -0.00005 0.00000 -0.00824 -0.00823 1.04133 D18 -0.97036 -0.00011 0.00000 -0.00740 -0.00741 -0.97777 D19 1.17314 -0.00036 0.00000 -0.00583 -0.00586 1.16727 D20 -0.96840 -0.00019 0.00000 -0.00791 -0.00791 -0.97630 D21 -2.98832 -0.00024 0.00000 -0.00706 -0.00708 -2.99540 D22 0.95123 0.00036 0.00000 0.00353 0.00357 0.95481 D23 3.09368 0.00017 0.00000 0.00461 0.00463 3.09831 D24 -1.16989 0.00022 0.00000 0.00407 0.00410 -1.16579 D25 3.09044 0.00023 0.00000 0.00738 0.00739 3.09783 D26 -1.05030 0.00004 0.00000 0.00846 0.00845 -1.04185 D27 0.96932 0.00009 0.00000 0.00791 0.00791 0.97724 D28 -1.17493 0.00037 0.00000 0.00763 0.00765 -1.16728 D29 0.96752 0.00017 0.00000 0.00871 0.00871 0.97622 D30 2.98714 0.00023 0.00000 0.00817 0.00817 2.99531 D31 -1.60159 0.00011 0.00000 0.01358 0.01358 -1.58802 D32 0.30673 0.00015 0.00000 0.01019 0.01018 0.31692 D33 2.85221 0.00039 0.00000 0.02004 0.02005 2.87226 D34 1.19605 -0.00033 0.00000 -0.00452 -0.00453 1.19152 D35 3.10438 -0.00028 0.00000 -0.00791 -0.00793 3.09646 D36 -0.63333 -0.00005 0.00000 0.00194 0.00194 -0.63139 D37 1.60100 -0.00003 0.00000 -0.01379 -0.01378 1.58722 D38 -0.30731 -0.00016 0.00000 -0.01098 -0.01097 -0.31828 D39 -2.85273 -0.00035 0.00000 -0.01865 -0.01865 -2.87139 D40 -1.19648 0.00040 0.00000 0.00415 0.00417 -1.19231 D41 -3.10479 0.00026 0.00000 0.00696 0.00698 -3.09781 D42 0.63297 0.00007 0.00000 -0.00071 -0.00070 0.63226 Item Value Threshold Converged? Maximum Force 0.002365 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.053929 0.001800 NO RMS Displacement 0.008170 0.001200 NO Predicted change in Energy=-1.414945D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034156 -0.183970 -0.062985 2 1 0 -0.096233 -1.244033 0.110774 3 6 0 1.181293 0.446290 0.170027 4 1 0 2.074637 -0.151083 0.226054 5 1 0 1.344593 1.430106 -0.231070 6 6 0 -1.216821 0.544067 -0.087625 7 1 0 -2.146772 0.020992 -0.227454 8 1 0 -1.211164 1.533953 -0.506321 9 6 0 -0.185041 1.739150 2.072127 10 1 0 -0.122504 2.798305 1.893733 11 6 0 0.997000 1.010674 2.099798 12 1 0 1.927528 1.532292 2.240279 13 1 0 0.988695 0.020296 2.516940 14 6 0 -1.400446 1.108307 1.839663 15 1 0 -2.294292 1.704734 1.783549 16 1 0 -1.561067 0.124541 2.241167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.388826 2.119617 0.000000 4 H 2.128763 2.433210 1.076131 0.000000 5 H 2.129424 3.056773 1.074915 1.800579 0.000000 6 C 1.389008 2.119524 2.413896 3.378657 2.714127 7 H 2.128898 2.432981 3.378592 4.249185 3.765003 8 H 2.129121 3.056318 2.713725 3.764599 2.572633 9 C 2.877475 3.571299 2.675134 3.476652 2.782086 10 H 3.567985 4.418160 3.194217 4.038251 2.922178 11 C 2.677328 3.199231 2.019037 2.453955 2.393677 12 H 3.478331 4.042077 2.454019 2.629162 2.541224 13 H 2.782798 2.926642 2.393024 2.541023 3.108985 14 C 2.675219 3.197426 3.145048 4.033113 3.453510 15 H 3.476364 4.040404 4.033215 4.995737 4.168404 16 H 2.781322 2.925288 3.451620 4.165932 4.032284 6 7 8 9 10 6 C 0.000000 7 H 1.076089 0.000000 8 H 1.074808 1.800605 0.000000 9 C 2.675317 3.476856 2.782702 0.000000 10 H 3.194510 4.038634 2.923017 1.075893 0.000000 11 C 3.146990 4.034708 3.455671 1.388763 2.119287 12 H 4.035177 4.997365 4.170756 2.129322 2.434238 13 H 3.452883 4.166876 4.033689 2.128373 3.056221 14 C 2.016562 2.451984 2.391787 1.388961 2.119470 15 H 2.451404 2.626953 2.538866 2.129179 2.434071 16 H 2.391187 2.539264 3.107662 2.128141 3.056009 11 12 13 14 15 11 C 0.000000 12 H 1.075967 0.000000 13 H 1.074674 1.801134 0.000000 14 C 2.413493 3.378708 2.711175 0.000000 15 H 3.378510 4.249953 3.762073 1.076027 0.000000 16 H 2.710890 3.761923 2.566750 1.074617 1.801123 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 -1.412340 0.013227 -0.275113 2 1 0 -1.803882 0.016978 -1.277341 3 6 0 -0.964317 1.215792 0.255875 4 1 0 -1.278053 2.136570 -0.204336 5 1 0 -0.812755 1.293650 1.317199 6 6 0 -0.986833 -1.197999 0.255188 7 1 0 -1.317677 -2.112430 -0.205602 8 1 0 -0.837502 -1.278864 1.316495 9 6 0 1.411724 -0.013174 0.276089 10 1 0 1.798803 -0.016886 1.279933 11 6 0 0.988625 1.197750 -0.256181 12 1 0 1.319243 2.112886 0.203081 13 1 0 0.837873 1.275852 -1.317360 14 6 0 0.963868 -1.215616 -0.255672 15 1 0 1.277075 -2.136858 0.203728 16 1 0 0.812515 -1.290773 -1.316919 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874522 4.0407044 2.4720343 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7976647427 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619305258 A.U. after 11 cycles Convg = 0.4372D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000204527 -0.000789186 0.000528303 2 1 0.000033649 0.000022106 0.000020331 3 6 0.000745540 0.000262487 -0.000689980 4 1 -0.000029935 -0.000032946 -0.000135503 5 1 -0.000468038 -0.000244035 0.000408265 6 6 -0.000688109 0.000692000 -0.000310049 7 1 0.000041553 -0.000047679 -0.000196288 8 1 0.000301517 -0.000218503 0.000359367 9 6 0.000380180 0.000811444 -0.000475083 10 1 -0.000014519 0.000105853 0.000186991 11 6 0.000153138 -0.000404559 0.000392045 12 1 -0.000003246 0.000061712 0.000118970 13 1 -0.000181367 0.000183257 -0.000283429 14 6 -0.000656478 -0.000567605 0.000014102 15 1 -0.000015433 0.000025380 0.000195177 16 1 0.000197020 0.000140274 -0.000133220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811444 RMS 0.000362866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000624205 RMS 0.000150290 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 Eigenvalues --- -0.04466 0.01229 0.01478 0.01632 0.02740 Eigenvalues --- 0.02782 0.02879 0.03136 0.03539 0.03881 Eigenvalues --- 0.04203 0.05357 0.05528 0.05972 0.06005 Eigenvalues --- 0.06470 0.07264 0.07314 0.07771 0.08854 Eigenvalues --- 0.11084 0.12130 0.13698 0.13772 0.18022 Eigenvalues --- 0.22381 0.25737 0.29779 0.33266 0.35715 Eigenvalues --- 0.35815 0.38176 0.39015 0.39145 0.39240 Eigenvalues --- 0.39362 0.39377 0.39577 0.44806 0.45966 Eigenvalues --- 0.51564 0.529551000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A15 A27 D10 1 0.32606 -0.31922 -0.19358 -0.19010 0.18178 D7 D35 A21 A9 D38 1 0.18088 0.17588 0.17106 0.16604 0.16421 RFO step: Lambda0=1.558662297D-06 Lambda=-1.73522714D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00192033 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000321 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00002 0.00000 -0.00009 -0.00009 2.03326 R2 2.62450 0.00020 0.00000 0.00190 0.00190 2.62640 R3 2.62485 0.00062 0.00000 0.00115 0.00115 2.62600 R4 2.03359 -0.00001 0.00000 -0.00012 -0.00012 2.03347 R5 2.03129 -0.00038 0.00000 -0.00121 -0.00121 2.03009 R6 3.81543 0.00032 0.00000 -0.00494 -0.00494 3.81049 R7 4.52216 -0.00007 0.00000 -0.00309 -0.00309 4.51907 R8 4.52339 -0.00012 0.00000 -0.00403 -0.00403 4.51936 R9 2.03351 0.00001 0.00000 -0.00005 -0.00005 2.03346 R10 2.03109 -0.00028 0.00000 -0.00106 -0.00106 2.03003 R11 3.81075 0.00012 0.00000 -0.00133 -0.00133 3.80942 R12 4.51869 -0.00006 0.00000 -0.00423 -0.00423 4.51446 R13 4.51982 -0.00010 0.00000 -0.00379 -0.00379 4.51603 R14 2.03314 0.00007 0.00000 0.00011 0.00011 2.03325 R15 2.62438 0.00026 0.00000 0.00212 0.00212 2.62650 R16 2.62476 0.00056 0.00000 0.00112 0.00112 2.62588 R17 2.03328 0.00004 0.00000 0.00027 0.00027 2.03355 R18 2.03084 -0.00024 0.00000 -0.00068 -0.00068 2.03016 R19 2.03340 0.00002 0.00000 0.00006 0.00006 2.03345 R20 2.03073 -0.00018 0.00000 -0.00066 -0.00066 2.03008 A1 2.06063 0.00005 0.00000 0.00071 0.00071 2.06134 A2 2.06022 0.00008 0.00000 0.00071 0.00071 2.06093 A3 2.10630 -0.00010 0.00000 -0.00186 -0.00186 2.10443 A4 2.07525 -0.00008 0.00000 0.00018 0.00018 2.07543 A5 2.07796 -0.00003 0.00000 -0.00341 -0.00341 2.07455 A6 1.77964 -0.00008 0.00000 -0.00059 -0.00060 1.77904 A7 1.98382 0.00013 0.00000 0.00222 0.00221 1.98603 A8 1.75299 0.00017 0.00000 0.00190 0.00190 1.75489 A9 1.68572 -0.00012 0.00000 0.00062 0.00061 1.68633 A10 2.07526 -0.00010 0.00000 0.00017 0.00017 2.07544 A11 2.07734 -0.00005 0.00000 -0.00169 -0.00169 2.07565 A12 1.77954 0.00004 0.00000 -0.00002 -0.00002 1.77952 A13 1.98407 0.00011 0.00000 0.00169 0.00169 1.98576 A14 1.75331 0.00008 0.00000 0.00092 0.00092 1.75423 A15 1.68615 -0.00003 0.00000 -0.00119 -0.00119 1.68496 A16 2.06034 0.00009 0.00000 0.00093 0.00093 2.06127 A17 2.06035 0.00009 0.00000 0.00112 0.00112 2.06146 A18 2.10585 -0.00014 0.00000 -0.00147 -0.00147 2.10438 A19 1.77754 0.00012 0.00000 0.00108 0.00108 1.77862 A20 1.75317 0.00008 0.00000 0.00187 0.00187 1.75504 A21 1.68514 -0.00014 0.00000 0.00100 0.00100 1.68614 A22 2.07648 -0.00016 0.00000 -0.00157 -0.00157 2.07490 A23 2.07666 0.00004 0.00000 -0.00152 -0.00152 2.07513 A24 1.98534 0.00008 0.00000 0.00093 0.00092 1.98626 A25 1.77967 -0.00005 0.00000 -0.00028 -0.00028 1.77939 A26 1.75269 0.00018 0.00000 0.00119 0.00119 1.75388 A27 1.68560 -0.00004 0.00000 -0.00158 -0.00158 1.68402 A28 2.07587 -0.00011 0.00000 0.00005 0.00005 2.07592 A29 2.07607 0.00003 0.00000 -0.00025 -0.00025 2.07582 A30 1.98531 0.00003 0.00000 0.00057 0.00057 1.98588 D1 0.31366 -0.00001 0.00000 0.00503 0.00503 0.31869 D2 2.86587 0.00007 0.00000 0.00391 0.00390 2.86977 D3 -1.59192 -0.00014 0.00000 0.00303 0.00303 -1.58889 D4 3.09509 0.00012 0.00000 0.00382 0.00382 3.09891 D5 -0.63589 0.00020 0.00000 0.00269 0.00269 -0.63319 D6 1.18951 -0.00001 0.00000 0.00182 0.00182 1.19133 D7 -0.31353 -0.00009 0.00000 -0.00391 -0.00391 -0.31745 D8 -2.86518 -0.00004 0.00000 -0.00478 -0.00478 -2.86996 D9 1.59239 -0.00001 0.00000 -0.00273 -0.00273 1.58966 D10 -3.09505 -0.00021 0.00000 -0.00270 -0.00270 -3.09775 D11 0.63650 -0.00016 0.00000 -0.00357 -0.00357 0.63293 D12 -1.18912 -0.00013 0.00000 -0.00152 -0.00152 -1.19064 D13 -0.95535 -0.00013 0.00000 -0.00223 -0.00223 -0.95758 D14 -3.09893 -0.00003 0.00000 -0.00161 -0.00160 -3.10053 D15 1.16516 -0.00010 0.00000 -0.00323 -0.00323 1.16193 D16 -3.09828 -0.00008 0.00000 -0.00292 -0.00292 -3.10120 D17 1.04133 0.00002 0.00000 -0.00229 -0.00229 1.03903 D18 -0.97777 -0.00005 0.00000 -0.00392 -0.00392 -0.98169 D19 1.16727 -0.00022 0.00000 -0.00579 -0.00579 1.16148 D20 -0.97630 -0.00012 0.00000 -0.00517 -0.00517 -0.98147 D21 -2.99540 -0.00019 0.00000 -0.00680 -0.00680 -3.00219 D22 0.95481 0.00012 0.00000 0.00136 0.00136 0.95617 D23 3.09831 0.00004 0.00000 0.00176 0.00176 3.10007 D24 -1.16579 0.00011 0.00000 0.00220 0.00220 -1.16359 D25 3.09783 0.00005 0.00000 0.00189 0.00189 3.09972 D26 -1.04185 -0.00002 0.00000 0.00228 0.00228 -1.03956 D27 0.97724 0.00004 0.00000 0.00272 0.00272 0.97996 D28 -1.16728 0.00017 0.00000 0.00353 0.00353 -1.16375 D29 0.97622 0.00010 0.00000 0.00393 0.00393 0.98015 D30 2.99531 0.00016 0.00000 0.00437 0.00437 2.99968 D31 -1.58802 -0.00012 0.00000 -0.00167 -0.00167 -1.58968 D32 0.31692 -0.00001 0.00000 0.00067 0.00067 0.31759 D33 2.87226 -0.00004 0.00000 -0.00300 -0.00300 2.86926 D34 1.19152 0.00002 0.00000 0.00035 0.00035 1.19187 D35 3.09646 0.00013 0.00000 0.00269 0.00269 3.09914 D36 -0.63139 0.00010 0.00000 -0.00098 -0.00098 -0.63237 D37 1.58722 0.00013 0.00000 0.00295 0.00295 1.59017 D38 -0.31828 -0.00002 0.00000 0.00166 0.00166 -0.31662 D39 -2.87139 0.00006 0.00000 0.00079 0.00080 -2.87059 D40 -1.19231 -0.00001 0.00000 0.00097 0.00097 -1.19134 D41 -3.09781 -0.00015 0.00000 -0.00032 -0.00032 -3.09813 D42 0.63226 -0.00007 0.00000 -0.00119 -0.00119 0.63108 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.008882 0.001800 NO RMS Displacement 0.001921 0.001200 NO Predicted change in Energy=-7.896721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034048 -0.185583 -0.061753 2 1 0 -0.096326 -1.245145 0.114677 3 6 0 1.181734 0.446520 0.170509 4 1 0 2.076085 -0.149449 0.224157 5 1 0 1.339893 1.430171 -0.231346 6 6 0 -1.216497 0.543937 -0.087325 7 1 0 -2.146842 0.022050 -0.228743 8 1 0 -1.207406 1.533778 -0.504618 9 6 0 -0.184952 1.740026 2.071376 10 1 0 -0.122259 2.799654 1.895504 11 6 0 0.997290 1.009701 2.097883 12 1 0 1.927517 1.531518 2.240683 13 1 0 0.986809 0.019918 2.515453 14 6 0 -1.400730 1.108536 1.839065 15 1 0 -2.294927 1.704576 1.783869 16 1 0 -1.560089 0.124412 2.239264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075954 0.000000 3 C 1.389829 2.120916 0.000000 4 H 2.129721 2.435551 1.076068 0.000000 5 H 2.127707 3.056104 1.074277 1.801294 0.000000 6 C 1.389619 2.120472 2.414017 3.379187 2.709480 7 H 2.129530 2.434817 3.379201 4.250605 3.760337 8 H 2.128168 3.056212 2.710334 3.761074 2.564009 9 C 2.877669 3.570402 2.674749 3.477732 2.779153 10 H 3.570752 4.419549 3.195816 4.040213 2.921791 11 C 2.675142 3.195846 2.016423 2.453218 2.391543 12 H 3.478129 4.040507 2.453371 2.629467 2.542931 13 H 2.779635 2.921864 2.391391 2.542685 3.107795 14 C 2.675009 3.196059 3.145069 4.034686 3.449792 15 H 3.477154 4.039913 4.033957 4.997585 4.165130 16 H 2.778413 2.920986 3.449796 4.166223 4.027259 6 7 8 9 10 6 C 0.000000 7 H 1.076061 0.000000 8 H 1.074244 1.801102 0.000000 9 C 2.674827 3.477212 2.779153 0.000000 10 H 3.196440 4.040600 2.922426 1.075952 0.000000 11 C 3.145301 4.034130 3.450847 1.389882 2.120914 12 H 4.034819 4.997696 4.167064 2.129476 2.434933 13 H 3.450160 4.165379 4.028297 2.128145 3.056354 14 C 2.015860 2.452135 2.389781 1.389555 2.120744 15 H 2.451828 2.627438 2.539498 2.129768 2.435600 16 H 2.388948 2.538862 3.104769 2.128238 3.056542 11 12 13 14 15 11 C 0.000000 12 H 1.076108 0.000000 13 H 1.074312 1.801490 0.000000 14 C 2.413970 3.378970 2.709784 0.000000 15 H 3.379371 4.250608 3.760729 1.076058 0.000000 16 H 2.709965 3.760764 2.563959 1.074270 1.801192 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 -1.412214 -0.002670 0.275872 2 1 0 -1.802061 -0.003471 1.278716 3 6 0 -0.972632 -1.208803 -0.256702 4 1 0 -1.295139 -2.127844 0.200765 5 1 0 -0.821151 -1.282663 -1.317677 6 6 0 -0.977098 1.205210 -0.255861 7 1 0 -1.302076 2.122756 0.202840 8 1 0 -0.825322 1.281343 -1.316601 9 6 0 1.412018 0.002539 -0.276092 10 1 0 1.802347 0.002871 -1.278746 11 6 0 0.977301 -1.205267 0.256824 12 1 0 1.303432 -2.122845 -0.201103 13 1 0 0.825889 -1.280046 1.317781 14 6 0 0.972709 1.208698 0.255932 15 1 0 1.293919 2.127752 -0.202396 16 1 0 0.819653 1.283905 1.316579 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5868322 4.0432348 2.4732376 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8093847976 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619314175 A.U. after 14 cycles Convg = 0.7185D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033004 -0.000146241 0.000539961 2 1 0.000042366 -0.000007157 -0.000118599 3 6 -0.000249706 -0.000225862 -0.000358714 4 1 0.000022563 0.000046713 -0.000079018 5 1 -0.000033697 0.000095766 0.000147944 6 6 0.000200015 -0.000161409 -0.000435646 7 1 0.000001540 0.000028437 -0.000120641 8 1 0.000107172 0.000064642 0.000047389 9 6 0.000129159 0.000051844 -0.000347134 10 1 -0.000018689 -0.000013600 0.000095924 11 6 -0.000315155 0.000339556 0.000197525 12 1 0.000004571 -0.000105575 0.000079306 13 1 -0.000042982 -0.000039831 -0.000140625 14 6 0.000079554 0.000093341 0.000294834 15 1 -0.000005463 -0.000008167 0.000152911 16 1 0.000111754 -0.000012456 0.000044583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539961 RMS 0.000175963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000302156 RMS 0.000083442 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 Eigenvalues --- -0.04280 0.00943 0.01472 0.01678 0.02247 Eigenvalues --- 0.02752 0.02776 0.03131 0.03368 0.03918 Eigenvalues --- 0.04202 0.05345 0.05548 0.05796 0.05986 Eigenvalues --- 0.06484 0.07025 0.07293 0.07512 0.08862 Eigenvalues --- 0.11117 0.12135 0.13693 0.13771 0.18057 Eigenvalues --- 0.22460 0.25176 0.29757 0.33237 0.35718 Eigenvalues --- 0.35818 0.38064 0.39014 0.39141 0.39241 Eigenvalues --- 0.39362 0.39377 0.39576 0.44775 0.45991 Eigenvalues --- 0.51792 0.529521000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A15 A27 D7 1 0.33881 -0.31072 -0.19363 -0.18530 0.18257 D10 D35 A21 D38 A9 1 0.18002 0.17816 0.17395 0.17198 0.16707 RFO step: Lambda0=4.708142353D-08 Lambda=-1.14173568D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00208637 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 -0.00001 0.00000 -0.00015 -0.00015 2.03311 R2 2.62640 -0.00024 0.00000 -0.00060 -0.00061 2.62579 R3 2.62600 -0.00019 0.00000 -0.00114 -0.00114 2.62486 R4 2.03347 -0.00001 0.00000 -0.00019 -0.00019 2.03328 R5 2.03009 0.00005 0.00000 0.00023 0.00023 2.03032 R6 3.81049 0.00015 0.00000 0.00309 0.00309 3.81358 R7 4.51907 -0.00004 0.00000 -0.00145 -0.00145 4.51762 R8 4.51936 -0.00005 0.00000 -0.00238 -0.00238 4.51698 R9 2.03346 0.00000 0.00000 -0.00019 -0.00019 2.03327 R10 2.03003 0.00001 0.00000 -0.00002 -0.00002 2.03001 R11 3.80942 0.00024 0.00000 0.00491 0.00491 3.81434 R12 4.51446 0.00009 0.00000 0.00097 0.00097 4.51543 R13 4.51603 0.00006 0.00000 0.00035 0.00035 4.51638 R14 2.03325 -0.00003 0.00000 -0.00015 -0.00015 2.03310 R15 2.62650 -0.00030 0.00000 -0.00085 -0.00085 2.62564 R16 2.62588 -0.00020 0.00000 -0.00105 -0.00105 2.62483 R17 2.03355 -0.00004 0.00000 -0.00025 -0.00025 2.03330 R18 2.03016 0.00001 0.00000 -0.00002 -0.00002 2.03013 R19 2.03345 -0.00001 0.00000 -0.00016 -0.00016 2.03329 R20 2.03008 -0.00004 0.00000 -0.00016 -0.00016 2.02991 A1 2.06134 0.00004 0.00000 0.00063 0.00063 2.06198 A2 2.06093 0.00009 0.00000 0.00140 0.00140 2.06233 A3 2.10443 -0.00011 0.00000 -0.00150 -0.00150 2.10293 A4 2.07543 -0.00006 0.00000 0.00201 0.00201 2.07744 A5 2.07455 0.00009 0.00000 0.00015 0.00014 2.07469 A6 1.77904 0.00002 0.00000 -0.00100 -0.00100 1.77804 A7 1.98603 0.00000 0.00000 0.00026 0.00025 1.98629 A8 1.75489 0.00007 0.00000 -0.00029 -0.00029 1.75460 A9 1.68633 -0.00012 0.00000 -0.00310 -0.00310 1.68323 A10 2.07544 -0.00005 0.00000 0.00238 0.00238 2.07782 A11 2.07565 0.00003 0.00000 -0.00119 -0.00119 2.07445 A12 1.77952 0.00001 0.00000 -0.00107 -0.00108 1.77845 A13 1.98576 0.00002 0.00000 0.00110 0.00109 1.98685 A14 1.75423 0.00009 0.00000 -0.00071 -0.00071 1.75352 A15 1.68496 -0.00009 0.00000 -0.00237 -0.00237 1.68259 A16 2.06127 0.00006 0.00000 0.00103 0.00103 2.06230 A17 2.06146 0.00005 0.00000 0.00096 0.00095 2.06242 A18 2.10438 -0.00009 0.00000 -0.00080 -0.00080 2.10358 A19 1.77862 0.00005 0.00000 -0.00048 -0.00048 1.77815 A20 1.75504 0.00004 0.00000 -0.00064 -0.00064 1.75440 A21 1.68614 -0.00011 0.00000 -0.00247 -0.00247 1.68367 A22 2.07490 -0.00002 0.00000 0.00279 0.00279 2.07770 A23 2.07513 0.00004 0.00000 -0.00046 -0.00047 2.07467 A24 1.98626 -0.00001 0.00000 -0.00041 -0.00042 1.98584 A25 1.77939 0.00001 0.00000 -0.00059 -0.00059 1.77880 A26 1.75388 0.00012 0.00000 0.00030 0.00030 1.75418 A27 1.68402 -0.00006 0.00000 -0.00196 -0.00196 1.68206 A28 2.07592 -0.00008 0.00000 0.00110 0.00110 2.07702 A29 2.07582 0.00002 0.00000 -0.00096 -0.00097 2.07485 A30 1.98588 0.00002 0.00000 0.00111 0.00111 1.98699 D1 0.31869 -0.00003 0.00000 0.00114 0.00114 0.31984 D2 2.86977 0.00000 0.00000 0.00560 0.00560 2.87538 D3 -1.58889 -0.00010 0.00000 0.00132 0.00132 -1.58757 D4 3.09891 0.00008 0.00000 0.00310 0.00309 3.10200 D5 -0.63319 0.00011 0.00000 0.00755 0.00756 -0.62564 D6 1.19133 0.00001 0.00000 0.00327 0.00327 1.19459 D7 -0.31745 -0.00001 0.00000 -0.00028 -0.00028 -0.31772 D8 -2.86996 -0.00001 0.00000 -0.00480 -0.00480 -2.87476 D9 1.58966 0.00008 0.00000 -0.00086 -0.00086 1.58880 D10 -3.09775 -0.00011 0.00000 -0.00207 -0.00207 -3.09982 D11 0.63293 -0.00011 0.00000 -0.00659 -0.00659 0.62633 D12 -1.19064 -0.00002 0.00000 -0.00265 -0.00266 -1.19330 D13 -0.95758 -0.00010 0.00000 -0.00238 -0.00238 -0.95996 D14 -3.10053 -0.00011 0.00000 -0.00499 -0.00499 -3.10553 D15 1.16193 -0.00008 0.00000 -0.00378 -0.00378 1.15815 D16 -3.10120 -0.00006 0.00000 -0.00409 -0.00409 -3.10529 D17 1.03903 -0.00007 0.00000 -0.00670 -0.00670 1.03233 D18 -0.98169 -0.00004 0.00000 -0.00548 -0.00548 -0.98717 D19 1.16148 -0.00004 0.00000 -0.00348 -0.00348 1.15801 D20 -0.98147 -0.00005 0.00000 -0.00609 -0.00609 -0.98756 D21 -3.00219 -0.00002 0.00000 -0.00487 -0.00487 -3.00707 D22 0.95617 0.00008 0.00000 0.00143 0.00143 0.95760 D23 3.10007 0.00005 0.00000 0.00252 0.00252 3.10259 D24 -1.16359 0.00008 0.00000 0.00323 0.00323 -1.16037 D25 3.09972 0.00006 0.00000 0.00336 0.00336 3.10308 D26 -1.03956 0.00002 0.00000 0.00445 0.00445 -1.03512 D27 0.97996 0.00006 0.00000 0.00515 0.00515 0.98511 D28 -1.16375 0.00008 0.00000 0.00372 0.00372 -1.16002 D29 0.98015 0.00004 0.00000 0.00481 0.00481 0.98497 D30 2.99968 0.00008 0.00000 0.00552 0.00552 3.00520 D31 -1.58968 -0.00007 0.00000 -0.00238 -0.00238 -1.59206 D32 0.31759 -0.00001 0.00000 -0.00230 -0.00230 0.31528 D33 2.86926 0.00001 0.00000 0.00105 0.00105 2.87031 D34 1.19187 0.00000 0.00000 0.00152 0.00152 1.19339 D35 3.09914 0.00007 0.00000 0.00159 0.00159 3.10073 D36 -0.63237 0.00008 0.00000 0.00494 0.00494 -0.62743 D37 1.59017 0.00009 0.00000 0.00303 0.00303 1.59320 D38 -0.31662 -0.00003 0.00000 0.00260 0.00260 -0.31402 D39 -2.87059 0.00003 0.00000 -0.00004 -0.00004 -2.87063 D40 -1.19134 0.00001 0.00000 -0.00088 -0.00088 -1.19222 D41 -3.09813 -0.00011 0.00000 -0.00131 -0.00131 -3.09944 D42 0.63108 -0.00005 0.00000 -0.00395 -0.00395 0.62713 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.007944 0.001800 NO RMS Displacement 0.002087 0.001200 NO Predicted change in Energy=-5.684691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034281 -0.187518 -0.060707 2 1 0 -0.096030 -1.246701 0.117680 3 6 0 1.180781 0.446092 0.169284 4 1 0 2.076978 -0.146936 0.222697 5 1 0 1.335876 1.431323 -0.230216 6 6 0 -1.215625 0.542559 -0.088707 7 1 0 -2.147413 0.023418 -0.229966 8 1 0 -1.203202 1.533131 -0.504148 9 6 0 -0.185003 1.741193 2.070579 10 1 0 -0.122424 2.801049 1.896545 11 6 0 0.996339 1.010306 2.098069 12 1 0 1.928209 1.528869 2.241029 13 1 0 0.983778 0.019572 2.513287 14 6 0 -1.400282 1.109444 1.839693 15 1 0 -2.295260 1.704162 1.784540 16 1 0 -1.557189 0.124657 2.238998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075873 0.000000 3 C 1.389509 2.120956 0.000000 4 H 2.130582 2.437720 1.075966 0.000000 5 H 2.127606 3.056664 1.074400 1.801461 0.000000 6 C 1.389018 2.120740 2.412183 3.378404 2.705565 7 H 2.130368 2.437669 3.378599 4.251988 3.757059 8 H 2.126887 3.056136 2.705280 3.756396 2.555840 9 C 2.878371 3.570607 2.675364 3.477967 2.775382 10 H 3.573533 4.421463 3.198062 4.041009 2.919914 11 C 2.675308 3.195198 2.018060 2.454386 2.390282 12 H 3.477836 4.038557 2.454217 2.627569 2.543113 13 H 2.775748 2.916910 2.390623 2.543544 3.105451 14 C 2.675741 3.196532 3.145185 4.035406 3.445967 15 H 3.477846 4.040127 4.034185 4.998238 4.161589 16 H 2.775850 2.918150 3.447248 4.164902 4.021718 6 7 8 9 10 6 C 0.000000 7 H 1.075960 0.000000 8 H 1.074234 1.801650 0.000000 9 C 2.676083 3.477687 2.776551 0.000000 10 H 3.199546 4.042013 2.922161 1.075871 0.000000 11 C 3.145403 4.034460 3.447152 1.389431 2.121085 12 H 4.035365 4.998289 4.164343 2.130680 2.437663 13 H 3.446921 4.162909 4.022271 2.127444 3.056251 14 C 2.018460 2.453802 2.389967 1.388999 2.120774 15 H 2.454381 2.627736 2.541640 2.129876 2.436580 16 H 2.389460 2.540551 3.103862 2.127075 3.055961 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074300 1.801126 0.000000 14 C 2.412546 3.378734 2.706528 0.000000 15 H 3.378514 4.251681 3.757793 1.075972 0.000000 16 H 2.706426 3.757634 2.557888 1.074183 1.801698 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 -1.412282 -0.001322 0.277162 2 1 0 -1.800937 -0.002399 1.280381 3 6 0 -0.974668 -1.206903 -0.257444 4 1 0 -1.297191 -2.127285 0.197064 5 1 0 -0.819545 -1.278114 -1.318199 6 6 0 -0.977497 1.205278 -0.256174 7 1 0 -1.300208 2.124700 0.200127 8 1 0 -0.823247 1.277724 -1.316804 9 6 0 1.412315 0.001202 -0.276616 10 1 0 1.804978 0.001019 -1.278271 11 6 0 0.976678 -1.205376 0.257154 12 1 0 1.300539 -2.125084 -0.197794 13 1 0 0.822164 -1.277667 1.317823 14 6 0 0.974910 1.207169 0.255962 15 1 0 1.296732 2.126594 -0.200990 16 1 0 0.819977 1.280220 1.316400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909825 4.0393258 2.4734866 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8237825674 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619319465 A.U. after 10 cycles Convg = 0.5786D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087729 -0.000169660 0.000301276 2 1 0.000018840 -0.000051166 -0.000195316 3 6 -0.000000955 0.000219210 -0.000006162 4 1 -0.000010013 -0.000053070 -0.000058388 5 1 -0.000010615 -0.000143567 -0.000097924 6 6 -0.000026872 0.000188977 -0.000233363 7 1 0.000033713 -0.000041084 -0.000122856 8 1 -0.000041403 -0.000029502 -0.000113679 9 6 0.000145819 0.000322561 -0.000071888 10 1 0.000005954 0.000010367 -0.000009047 11 6 0.000036763 -0.000252021 0.000008003 12 1 -0.000056420 0.000106196 0.000109615 13 1 -0.000029046 0.000018459 0.000022820 14 6 -0.000074268 -0.000110677 0.000238867 15 1 -0.000025450 -0.000008467 0.000134218 16 1 -0.000053776 -0.000006557 0.000093825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322561 RMS 0.000121323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192583 RMS 0.000059352 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 Eigenvalues --- -0.04206 0.01002 0.01491 0.01614 0.01791 Eigenvalues --- 0.02742 0.02782 0.03128 0.03509 0.03970 Eigenvalues --- 0.04203 0.05335 0.05573 0.05716 0.05986 Eigenvalues --- 0.06498 0.06885 0.07287 0.07474 0.08867 Eigenvalues --- 0.11097 0.12137 0.13707 0.13784 0.18040 Eigenvalues --- 0.22500 0.24912 0.29782 0.33238 0.35733 Eigenvalues --- 0.35828 0.38034 0.39014 0.39138 0.39241 Eigenvalues --- 0.39362 0.39378 0.39576 0.44753 0.46014 Eigenvalues --- 0.51917 0.529531000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 A15 A27 D35 1 0.33175 -0.32237 -0.19419 -0.18468 0.18264 A21 D10 D38 D1 A9 1 0.17352 0.17122 0.16874 0.16792 0.16722 RFO step: Lambda0=2.273212472D-08 Lambda=-5.21916472D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00122740 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00002 0.00000 -0.00004 -0.00004 2.03307 R2 2.62579 -0.00002 0.00000 -0.00034 -0.00034 2.62545 R3 2.62486 0.00014 0.00000 0.00064 0.00064 2.62551 R4 2.03328 0.00002 0.00000 0.00000 0.00000 2.03328 R5 2.03032 -0.00012 0.00000 -0.00052 -0.00052 2.02980 R6 3.81358 0.00006 0.00000 0.00311 0.00311 3.81669 R7 4.51762 0.00002 0.00000 0.00255 0.00256 4.52018 R8 4.51698 0.00004 0.00000 0.00335 0.00334 4.52032 R9 2.03327 0.00001 0.00000 0.00007 0.00007 2.03334 R10 2.03001 -0.00005 0.00000 -0.00002 -0.00002 2.02999 R11 3.81434 0.00019 0.00000 0.00370 0.00370 3.81803 R12 4.51543 0.00014 0.00000 0.00363 0.00363 4.51906 R13 4.51638 0.00012 0.00000 0.00386 0.00386 4.52024 R14 2.03310 0.00001 0.00000 -0.00003 -0.00003 2.03307 R15 2.62564 0.00006 0.00000 -0.00007 -0.00007 2.62558 R16 2.62483 0.00018 0.00000 0.00077 0.00077 2.62559 R17 2.03330 0.00002 0.00000 0.00000 0.00000 2.03330 R18 2.03013 -0.00002 0.00000 -0.00012 -0.00012 2.03001 R19 2.03329 0.00001 0.00000 0.00001 0.00001 2.03330 R20 2.02991 -0.00002 0.00000 0.00010 0.00010 2.03001 A1 2.06198 0.00004 0.00000 0.00101 0.00101 2.06299 A2 2.06233 0.00001 0.00000 0.00044 0.00043 2.06277 A3 2.10293 -0.00003 0.00000 -0.00004 -0.00004 2.10289 A4 2.07744 -0.00006 0.00000 0.00022 0.00022 2.07766 A5 2.07469 -0.00002 0.00000 -0.00098 -0.00098 2.07371 A6 1.77804 0.00003 0.00000 -0.00067 -0.00067 1.77737 A7 1.98629 0.00001 0.00000 0.00063 0.00063 1.98691 A8 1.75460 0.00006 0.00000 0.00046 0.00046 1.75507 A9 1.68323 0.00003 0.00000 0.00050 0.00050 1.68373 A10 2.07782 -0.00008 0.00000 -0.00100 -0.00100 2.07681 A11 2.07445 0.00005 0.00000 0.00056 0.00056 2.07501 A12 1.77845 -0.00001 0.00000 -0.00079 -0.00079 1.77766 A13 1.98685 -0.00002 0.00000 0.00014 0.00014 1.98699 A14 1.75352 0.00011 0.00000 0.00111 0.00111 1.75463 A15 1.68259 -0.00002 0.00000 0.00033 0.00033 1.68291 A16 2.06230 0.00004 0.00000 0.00051 0.00051 2.06280 A17 2.06242 0.00004 0.00000 0.00032 0.00032 2.06274 A18 2.10358 -0.00008 0.00000 -0.00067 -0.00068 2.10290 A19 1.77815 0.00004 0.00000 -0.00048 -0.00048 1.77766 A20 1.75440 0.00008 0.00000 0.00034 0.00034 1.75474 A21 1.68367 -0.00001 0.00000 -0.00009 -0.00009 1.68358 A22 2.07770 -0.00011 0.00000 -0.00047 -0.00047 2.07723 A23 2.07467 0.00002 0.00000 -0.00035 -0.00035 2.07431 A24 1.98584 0.00003 0.00000 0.00100 0.00100 1.98684 A25 1.77880 -0.00002 0.00000 -0.00130 -0.00131 1.77749 A26 1.75418 0.00009 0.00000 0.00053 0.00053 1.75470 A27 1.68206 -0.00001 0.00000 0.00016 0.00016 1.68221 A28 2.07702 -0.00003 0.00000 0.00011 0.00011 2.07714 A29 2.07485 0.00004 0.00000 0.00024 0.00024 2.07510 A30 1.98699 -0.00003 0.00000 0.00002 0.00002 1.98701 D1 0.31984 -0.00001 0.00000 -0.00325 -0.00325 0.31659 D2 2.87538 -0.00013 0.00000 -0.00329 -0.00329 2.87209 D3 -1.58757 -0.00009 0.00000 -0.00346 -0.00346 -1.59103 D4 3.10200 0.00007 0.00000 0.00120 0.00120 3.10320 D5 -0.62564 -0.00005 0.00000 0.00116 0.00116 -0.62448 D6 1.19459 0.00000 0.00000 0.00099 0.00099 1.19558 D7 -0.31772 -0.00002 0.00000 0.00252 0.00252 -0.31520 D8 -2.87476 0.00007 0.00000 0.00303 0.00303 -2.87173 D9 1.58880 0.00008 0.00000 0.00293 0.00293 1.59173 D10 -3.09982 -0.00010 0.00000 -0.00205 -0.00205 -3.10187 D11 0.62633 -0.00002 0.00000 -0.00154 -0.00154 0.62480 D12 -1.19330 -0.00001 0.00000 -0.00164 -0.00164 -1.19493 D13 -0.95996 -0.00005 0.00000 -0.00062 -0.00062 -0.96058 D14 -3.10553 0.00002 0.00000 -0.00006 -0.00006 -3.10559 D15 1.15815 -0.00003 0.00000 -0.00115 -0.00115 1.15700 D16 -3.10529 -0.00002 0.00000 -0.00079 -0.00079 -3.10608 D17 1.03233 0.00005 0.00000 -0.00023 -0.00023 1.03210 D18 -0.98717 0.00000 0.00000 -0.00132 -0.00132 -0.98849 D19 1.15801 -0.00005 0.00000 -0.00167 -0.00167 1.15633 D20 -0.98756 0.00002 0.00000 -0.00112 -0.00112 -0.98868 D21 -3.00707 -0.00003 0.00000 -0.00220 -0.00220 -3.00927 D22 0.95760 0.00005 0.00000 0.00148 0.00148 0.95908 D23 3.10259 0.00004 0.00000 0.00133 0.00133 3.10392 D24 -1.16037 0.00002 0.00000 0.00151 0.00151 -1.15885 D25 3.10308 0.00001 0.00000 0.00053 0.00053 3.10360 D26 -1.03512 0.00000 0.00000 0.00038 0.00038 -1.03474 D27 0.98511 -0.00002 0.00000 0.00056 0.00056 0.98567 D28 -1.16002 0.00001 0.00000 0.00100 0.00100 -1.15903 D29 0.98497 0.00000 0.00000 0.00085 0.00085 0.98581 D30 3.00520 -0.00002 0.00000 0.00103 0.00103 3.00622 D31 -1.59206 -0.00002 0.00000 0.00151 0.00151 -1.59055 D32 0.31528 0.00006 0.00000 0.00140 0.00140 0.31669 D33 2.87031 -0.00004 0.00000 0.00205 0.00205 2.87236 D34 1.19339 0.00001 0.00000 0.00207 0.00207 1.19546 D35 3.10073 0.00010 0.00000 0.00197 0.00197 3.10270 D36 -0.62743 0.00000 0.00000 0.00261 0.00261 -0.62482 D37 1.59320 0.00002 0.00000 -0.00174 -0.00174 1.59146 D38 -0.31402 -0.00006 0.00000 -0.00157 -0.00157 -0.31558 D39 -2.87063 0.00000 0.00000 -0.00228 -0.00228 -2.87291 D40 -1.19222 -0.00002 0.00000 -0.00235 -0.00235 -1.19457 D41 -3.09944 -0.00009 0.00000 -0.00217 -0.00217 -3.10161 D42 0.62713 -0.00003 0.00000 -0.00288 -0.00288 0.62425 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.004650 0.001800 NO RMS Displacement 0.001227 0.001200 NO Predicted change in Energy=-2.598124D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034082 -0.187771 -0.060266 2 1 0 -0.096130 -1.247402 0.115219 3 6 0 1.181052 0.445615 0.168889 4 1 0 2.077306 -0.147352 0.222034 5 1 0 1.335107 1.430430 -0.231301 6 6 0 -1.215416 0.542932 -0.089257 7 1 0 -2.146741 0.023237 -0.231816 8 1 0 -1.202861 1.533541 -0.504579 9 6 0 -0.184759 1.742112 2.070476 10 1 0 -0.122167 2.801666 1.894714 11 6 0 0.996161 1.010656 2.099110 12 1 0 1.927949 1.529253 2.242482 13 1 0 0.982315 0.019992 2.514288 14 6 0 -1.400380 1.109528 1.841246 15 1 0 -2.295779 1.703706 1.787000 16 1 0 -1.556325 0.124476 2.240418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389331 2.121410 0.000000 4 H 2.130560 2.438307 1.075968 0.000000 5 H 2.126618 3.056027 1.074125 1.801601 0.000000 6 C 1.389359 2.121298 2.412295 3.378670 2.704255 7 H 2.130090 2.437204 3.378339 4.251783 3.755458 8 H 2.127528 3.056574 2.705584 3.756709 2.554720 9 C 2.878752 3.573245 2.676262 3.479045 2.775846 10 H 3.573015 4.422921 3.198097 4.041318 2.919568 11 C 2.675917 3.198085 2.019705 2.456272 2.392052 12 H 3.478561 4.041281 2.455995 2.629738 2.545748 13 H 2.775708 2.919736 2.391976 2.545867 3.106776 14 C 2.676846 3.199274 3.146641 4.036818 3.446929 15 H 3.479274 4.042566 4.036016 4.999940 4.163118 16 H 2.776305 2.920734 3.447839 4.165458 4.021852 6 7 8 9 10 6 C 0.000000 7 H 1.075998 0.000000 8 H 1.074224 1.801756 0.000000 9 C 2.676702 3.479146 2.776859 0.000000 10 H 3.198939 4.042363 2.921070 1.075855 0.000000 11 C 3.146235 4.035598 3.447943 1.389396 2.121356 12 H 4.036159 4.999334 4.165134 2.130360 2.437818 13 H 3.447018 4.163183 4.022361 2.127141 3.056381 14 C 2.020417 2.456556 2.392007 1.389405 2.121325 15 H 2.456607 2.630932 2.544555 2.130314 2.437562 16 H 2.391383 2.543773 3.105706 2.127633 3.056741 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074235 1.801658 0.000000 14 C 2.412402 3.378600 2.705053 0.000000 15 H 3.378550 4.251797 3.756293 1.075978 0.000000 16 H 2.705637 3.756803 2.555507 1.074237 1.801762 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 1.412239 0.002018 -0.277802 2 1 0 1.803421 0.002472 -1.280019 3 6 0 0.978549 -1.204621 0.257152 4 1 0 1.303491 -2.124237 -0.197188 5 1 0 0.824504 -1.275094 1.317835 6 6 0 0.975063 1.207672 0.256608 7 1 0 1.296839 2.127540 -0.199544 8 1 0 0.820693 1.279623 1.317244 9 6 0 -1.412402 -0.002411 0.277716 10 1 0 -1.803268 -0.003378 1.280056 11 6 0 -0.974563 -1.207645 -0.257195 12 1 0 -1.296434 -2.128105 0.197645 13 1 0 -0.820135 -1.278300 -1.317921 14 6 0 -0.979096 1.204752 -0.256557 15 1 0 -1.303658 2.123686 0.199457 16 1 0 -0.824196 1.277203 -1.317095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905119 4.0350990 2.4722875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7730873578 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619321937 A.U. after 13 cycles Convg = 0.5835D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000161753 0.000030384 -0.000033420 2 1 0.000005524 -0.000001847 -0.000025099 3 6 -0.000106659 -0.000000716 0.000089418 4 1 -0.000010880 -0.000023461 -0.000032600 5 1 0.000112636 0.000081056 -0.000024262 6 6 0.000144422 -0.000183024 -0.000037000 7 1 -0.000005196 0.000040447 -0.000049105 8 1 -0.000002676 -0.000018969 -0.000036213 9 6 -0.000175894 -0.000114831 -0.000044904 10 1 -0.000009358 0.000004481 0.000055672 11 6 -0.000035102 0.000021682 -0.000092734 12 1 -0.000003916 0.000004004 0.000050383 13 1 0.000048465 0.000006591 0.000033323 14 6 0.000221207 0.000114454 0.000008136 15 1 -0.000012592 -0.000016421 0.000051094 16 1 -0.000008230 0.000056169 0.000087310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221207 RMS 0.000075416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000206592 RMS 0.000038914 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.04228 0.00954 0.01344 0.01516 0.01813 Eigenvalues --- 0.02738 0.02784 0.03109 0.03485 0.04120 Eigenvalues --- 0.04244 0.05339 0.05572 0.05913 0.06011 Eigenvalues --- 0.06524 0.06664 0.07297 0.07459 0.08861 Eigenvalues --- 0.11118 0.12141 0.13718 0.13804 0.18052 Eigenvalues --- 0.22494 0.24864 0.29777 0.33378 0.35765 Eigenvalues --- 0.35832 0.38016 0.39014 0.39137 0.39242 Eigenvalues --- 0.39362 0.39378 0.39575 0.44770 0.46014 Eigenvalues --- 0.52032 0.529541000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R11 R6 D35 A15 A27 1 0.35363 -0.30495 0.19834 -0.19369 -0.18708 D7 D4 D32 A21 R16 1 0.17800 0.17786 0.16621 0.16581 -0.16573 RFO step: Lambda0=1.913857322D-07 Lambda=-1.19798179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00058664 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00003 -0.00003 2.03304 R2 2.62545 0.00004 0.00000 0.00004 0.00004 2.62549 R3 2.62551 -0.00017 0.00000 -0.00028 -0.00028 2.62523 R4 2.03328 0.00000 0.00000 0.00004 0.00004 2.03332 R5 2.02980 0.00009 0.00000 0.00037 0.00037 2.03017 R6 3.81669 -0.00001 0.00000 0.00176 0.00176 3.81845 R7 4.52018 0.00001 0.00000 0.00105 0.00105 4.52123 R8 4.52032 0.00001 0.00000 0.00047 0.00047 4.52079 R9 2.03334 -0.00001 0.00000 -0.00003 -0.00003 2.03331 R10 2.02999 -0.00002 0.00000 -0.00002 -0.00002 2.02997 R11 3.81803 0.00008 0.00000 0.00051 0.00051 3.81854 R12 4.51906 0.00005 0.00000 0.00219 0.00219 4.52125 R13 4.52024 0.00003 0.00000 0.00156 0.00156 4.52180 R14 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03307 R15 2.62558 -0.00002 0.00000 -0.00019 -0.00019 2.62538 R16 2.62559 -0.00021 0.00000 -0.00045 -0.00045 2.62514 R17 2.03330 0.00001 0.00000 0.00000 0.00000 2.03330 R18 2.03001 0.00000 0.00000 0.00000 0.00000 2.03001 R19 2.03330 0.00000 0.00000 -0.00002 -0.00002 2.03329 R20 2.03001 -0.00005 0.00000 -0.00007 -0.00007 2.02994 A1 2.06299 0.00000 0.00000 -0.00016 -0.00016 2.06283 A2 2.06277 0.00002 0.00000 0.00032 0.00032 2.06308 A3 2.10289 -0.00002 0.00000 0.00019 0.00019 2.10308 A4 2.07766 -0.00003 0.00000 -0.00048 -0.00048 2.07718 A5 2.07371 0.00005 0.00000 0.00145 0.00145 2.07516 A6 1.77737 0.00002 0.00000 -0.00023 -0.00023 1.77714 A7 1.98691 -0.00002 0.00000 -0.00041 -0.00041 1.98651 A8 1.75507 0.00002 0.00000 0.00000 0.00000 1.75506 A9 1.68373 -0.00002 0.00000 -0.00077 -0.00077 1.68296 A10 2.07681 0.00001 0.00000 0.00045 0.00045 2.07726 A11 2.07501 0.00000 0.00000 -0.00068 -0.00068 2.07433 A12 1.77766 0.00000 0.00000 -0.00009 -0.00009 1.77757 A13 1.98699 -0.00002 0.00000 -0.00017 -0.00017 1.98682 A14 1.75463 0.00005 0.00000 0.00016 0.00016 1.75480 A15 1.68291 -0.00002 0.00000 0.00066 0.00066 1.68357 A16 2.06280 0.00000 0.00000 -0.00002 -0.00002 2.06279 A17 2.06274 0.00001 0.00000 0.00021 0.00021 2.06296 A18 2.10290 0.00000 0.00000 0.00009 0.00009 2.10299 A19 1.77766 -0.00001 0.00000 -0.00049 -0.00049 1.77717 A20 1.75474 0.00004 0.00000 0.00029 0.00029 1.75503 A21 1.68358 0.00001 0.00000 -0.00031 -0.00031 1.68327 A22 2.07723 0.00000 0.00000 0.00016 0.00016 2.07739 A23 2.07431 0.00000 0.00000 0.00035 0.00035 2.07466 A24 1.98684 -0.00002 0.00000 -0.00022 -0.00022 1.98662 A25 1.77749 0.00004 0.00000 0.00017 0.00017 1.77766 A26 1.75470 0.00003 0.00000 0.00029 0.00029 1.75499 A27 1.68221 0.00000 0.00000 0.00104 0.00104 1.68326 A28 2.07714 -0.00002 0.00000 0.00015 0.00015 2.07728 A29 2.07510 -0.00001 0.00000 -0.00094 -0.00094 2.07416 A30 1.98701 -0.00001 0.00000 -0.00004 -0.00004 1.98698 D1 0.31659 0.00002 0.00000 -0.00132 -0.00132 0.31527 D2 2.87209 0.00000 0.00000 -0.00041 -0.00041 2.87168 D3 -1.59103 0.00000 0.00000 -0.00096 -0.00096 -1.59199 D4 3.10320 0.00002 0.00000 -0.00014 -0.00014 3.10306 D5 -0.62448 0.00000 0.00000 0.00077 0.00077 -0.62371 D6 1.19558 0.00000 0.00000 0.00022 0.00022 1.19580 D7 -0.31520 -0.00001 0.00000 0.00080 0.00080 -0.31441 D8 -2.87173 0.00002 0.00000 0.00160 0.00160 -2.87012 D9 1.59173 0.00005 0.00000 0.00112 0.00112 1.59285 D10 -3.10187 -0.00001 0.00000 -0.00028 -0.00028 -3.10215 D11 0.62480 0.00003 0.00000 0.00052 0.00052 0.62532 D12 -1.19493 0.00006 0.00000 0.00004 0.00004 -1.19489 D13 -0.96058 -0.00001 0.00000 -0.00018 -0.00018 -0.96076 D14 -3.10559 -0.00002 0.00000 -0.00029 -0.00029 -3.10588 D15 1.15700 0.00000 0.00000 -0.00004 -0.00004 1.15696 D16 -3.10608 0.00002 0.00000 0.00042 0.00042 -3.10566 D17 1.03210 0.00001 0.00000 0.00031 0.00031 1.03241 D18 -0.98849 0.00002 0.00000 0.00056 0.00056 -0.98793 D19 1.15633 0.00004 0.00000 0.00105 0.00105 1.15738 D20 -0.98868 0.00003 0.00000 0.00094 0.00094 -0.98774 D21 -3.00927 0.00005 0.00000 0.00119 0.00119 -3.00809 D22 0.95908 -0.00001 0.00000 -0.00023 -0.00023 0.95885 D23 3.10392 0.00000 0.00000 0.00009 0.00009 3.10401 D24 -1.15885 0.00000 0.00000 0.00038 0.00038 -1.15847 D25 3.10360 0.00002 0.00000 0.00028 0.00028 3.10388 D26 -1.03474 0.00003 0.00000 0.00060 0.00060 -1.03414 D27 0.98567 0.00002 0.00000 0.00090 0.00090 0.98656 D28 -1.15903 0.00000 0.00000 0.00031 0.00031 -1.15872 D29 0.98581 0.00001 0.00000 0.00063 0.00063 0.98644 D30 3.00622 0.00001 0.00000 0.00092 0.00092 3.00715 D31 -1.59055 -0.00002 0.00000 -0.00052 -0.00052 -1.59107 D32 0.31669 0.00002 0.00000 -0.00043 -0.00043 0.31626 D33 2.87236 -0.00002 0.00000 0.00003 0.00003 2.87238 D34 1.19546 0.00000 0.00000 0.00041 0.00041 1.19587 D35 3.10270 0.00004 0.00000 0.00050 0.00050 3.10320 D36 -0.62482 -0.00001 0.00000 0.00096 0.00096 -0.62386 D37 1.59146 0.00004 0.00000 0.00046 0.00046 1.59191 D38 -0.31558 -0.00002 0.00000 -0.00007 -0.00007 -0.31565 D39 -2.87291 0.00006 0.00000 0.00147 0.00147 -2.87144 D40 -1.19457 0.00002 0.00000 -0.00043 -0.00043 -1.19499 D41 -3.10161 -0.00003 0.00000 -0.00095 -0.00095 -3.10256 D42 0.62425 0.00004 0.00000 0.00059 0.00059 0.62484 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.002491 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-5.033024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034304 -0.187785 -0.060434 2 1 0 -0.095860 -1.247558 0.114280 3 6 0 1.180882 0.445664 0.168387 4 1 0 2.076869 -0.147742 0.221564 5 1 0 1.336068 1.430881 -0.230896 6 6 0 -1.215660 0.542605 -0.089436 7 1 0 -2.147104 0.023151 -0.231982 8 1 0 -1.202739 1.532854 -0.505577 9 6 0 -0.184880 1.742187 2.070317 10 1 0 -0.122189 2.801788 1.894882 11 6 0 0.995961 1.010821 2.099547 12 1 0 1.927756 1.529304 2.243282 13 1 0 0.982230 0.020001 2.514354 14 6 0 -1.400295 1.109678 1.841239 15 1 0 -2.295837 1.703659 1.787391 16 1 0 -1.555647 0.125111 2.241736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389350 2.121320 0.000000 4 H 2.130300 2.437592 1.075988 0.000000 5 H 2.127688 3.056730 1.074319 1.801542 0.000000 6 C 1.389212 2.121352 2.412319 3.378468 2.705616 7 H 2.130222 2.437662 3.378506 4.251688 3.756885 8 H 2.126968 3.056157 2.705154 3.756190 2.555658 9 C 2.878813 3.573875 2.676493 3.479257 2.775928 10 H 3.573308 4.423623 3.198453 4.041729 2.919731 11 C 2.676494 3.199005 2.020638 2.457123 2.392298 12 H 3.479250 4.042107 2.457089 2.630981 2.545847 13 H 2.775978 2.920503 2.392533 2.546225 3.106796 14 C 2.676883 3.200078 3.146716 4.036722 3.447404 15 H 3.479447 4.043375 4.036248 5.000006 4.163967 16 H 2.777117 2.922545 3.448206 4.165420 4.022556 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074213 1.801633 0.000000 9 C 2.676946 3.479366 2.777605 0.000000 10 H 3.199547 4.042852 2.922325 1.075854 0.000000 11 C 3.146766 4.036134 3.448691 1.389293 2.121252 12 H 4.036856 4.999991 4.166082 2.130368 2.437801 13 H 3.447253 4.163544 4.022785 2.127261 3.056440 14 C 2.020685 2.456931 2.392834 1.389164 2.121243 15 H 2.457094 2.631368 2.545926 2.130181 2.437660 16 H 2.392542 2.545486 3.107091 2.126810 3.056094 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074234 1.801526 0.000000 14 C 2.412164 3.378409 2.704977 0.000000 15 H 3.378372 4.251702 3.756182 1.075969 0.000000 16 H 2.704700 3.755777 2.554641 1.074199 1.801700 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 1.412312 -0.000528 -0.277891 2 1 0 1.804183 -0.001197 -1.279824 3 6 0 0.976621 -1.206371 0.257281 4 1 0 1.299952 -2.126345 -0.197532 5 1 0 0.821622 -1.277792 1.317959 6 6 0 0.977647 1.205947 0.256332 7 1 0 1.300998 2.125343 -0.199625 8 1 0 0.824408 1.277865 1.317123 9 6 0 -1.412335 0.000311 0.277928 10 1 0 -1.803421 -0.000078 1.280182 11 6 0 -0.977399 -1.205717 -0.257293 12 1 0 -1.301240 -2.125628 0.197259 13 1 0 -0.822783 -1.276710 -1.317969 14 6 0 -0.976924 1.206447 -0.256331 15 1 0 -1.299946 2.126074 0.199358 16 1 0 -0.823308 1.277931 -1.317083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907847 4.0337077 2.4718511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7620593173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. 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=4687201. SCF Done: E(RHF) = -231.619322167 A.U. after 10 cycles Convg = 0.5521D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109429 0.000026305 -0.000088264 2 1 -0.000001512 0.000003377 0.000024347 3 6 -0.000053208 -0.000020887 0.000068375 4 1 -0.000004301 -0.000009353 -0.000014704 5 1 -0.000035684 -0.000076752 -0.000018653 6 6 0.000023497 -0.000031003 0.000034844 7 1 0.000008807 0.000000856 -0.000041435 8 1 -0.000050549 0.000040447 0.000039645 9 6 0.000095258 0.000055760 0.000017908 10 1 -0.000002151 0.000003321 0.000024586 11 6 -0.000029937 0.000022163 -0.000054182 12 1 -0.000006504 0.000016932 0.000006343 13 1 0.000011965 0.000006346 0.000021689 14 6 0.000018639 0.000002397 -0.000023742 15 1 -0.000011498 -0.000008632 0.000021380 16 1 -0.000072252 -0.000031276 -0.000018136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109429 RMS 0.000039186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097152 RMS 0.000024314 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.04286 0.00857 0.01182 0.01519 0.01774 Eigenvalues --- 0.02753 0.02784 0.02988 0.03436 0.04176 Eigenvalues --- 0.05159 0.05387 0.05669 0.05990 0.06082 Eigenvalues --- 0.06430 0.06755 0.07431 0.07554 0.08884 Eigenvalues --- 0.11028 0.12186 0.13724 0.13830 0.18085 Eigenvalues --- 0.22491 0.24845 0.29773 0.33915 0.35819 Eigenvalues --- 0.36049 0.38012 0.39014 0.39136 0.39242 Eigenvalues --- 0.39363 0.39378 0.39575 0.44841 0.46145 Eigenvalues --- 0.52056 0.529591000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R6 R11 D35 A15 A27 1 0.33202 -0.32253 -0.18960 0.18343 0.18026 A21 D4 D32 A9 D1 1 -0.17657 -0.17466 -0.17391 -0.16963 -0.16842 RFO step: Lambda0=4.889091708D-09 Lambda=-4.55142993D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036261 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00000 0.00000 2.03305 R2 2.62549 -0.00010 0.00000 -0.00027 -0.00027 2.62522 R3 2.62523 0.00004 0.00000 0.00009 0.00009 2.62532 R4 2.03332 0.00000 0.00000 -0.00001 -0.00001 2.03331 R5 2.03017 -0.00006 0.00000 -0.00017 -0.00017 2.03000 R6 3.81845 0.00001 0.00000 -0.00018 -0.00018 3.81827 R7 4.52123 0.00000 0.00000 -0.00001 -0.00001 4.52122 R8 4.52079 -0.00001 0.00000 0.00040 0.00040 4.52118 R9 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R10 2.02997 0.00003 0.00000 0.00012 0.00012 2.03009 R11 3.81854 0.00002 0.00000 0.00024 0.00024 3.81878 R12 4.52125 0.00000 0.00000 -0.00011 -0.00011 4.52113 R13 4.52180 -0.00001 0.00000 -0.00038 -0.00038 4.52142 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.62538 -0.00003 0.00000 -0.00018 -0.00018 2.62521 R16 2.62514 0.00008 0.00000 0.00018 0.00018 2.62532 R17 2.03330 0.00000 0.00000 0.00000 0.00000 2.03331 R18 2.03001 0.00000 0.00000 0.00002 0.00002 2.03002 R19 2.03329 0.00000 0.00000 0.00003 0.00003 2.03331 R20 2.02994 0.00003 0.00000 0.00012 0.00012 2.03007 A1 2.06283 0.00001 0.00000 0.00013 0.00013 2.06296 A2 2.06308 -0.00001 0.00000 -0.00019 -0.00019 2.06289 A3 2.10308 0.00000 0.00000 0.00008 0.00008 2.10317 A4 2.07718 0.00000 0.00000 0.00005 0.00005 2.07723 A5 2.07516 -0.00004 0.00000 -0.00059 -0.00059 2.07457 A6 1.77714 0.00004 0.00000 0.00023 0.00023 1.77737 A7 1.98651 0.00001 0.00000 0.00015 0.00015 1.98666 A8 1.75506 0.00001 0.00000 0.00009 0.00009 1.75515 A9 1.68296 0.00001 0.00000 0.00038 0.00038 1.68334 A10 2.07726 -0.00001 0.00000 -0.00009 -0.00009 2.07717 A11 2.07433 0.00003 0.00000 0.00061 0.00061 2.07494 A12 1.77757 0.00001 0.00000 -0.00013 -0.00013 1.77743 A13 1.98682 -0.00002 0.00000 -0.00031 -0.00031 1.98651 A14 1.75480 0.00002 0.00000 0.00014 0.00014 1.75494 A15 1.68357 -0.00003 0.00000 -0.00039 -0.00039 1.68318 A16 2.06279 0.00002 0.00000 0.00013 0.00013 2.06291 A17 2.06296 0.00000 0.00000 -0.00010 -0.00010 2.06285 A18 2.10299 -0.00002 0.00000 0.00010 0.00010 2.10309 A19 1.77717 0.00002 0.00000 0.00018 0.00018 1.77735 A20 1.75503 0.00002 0.00000 0.00003 0.00003 1.75506 A21 1.68327 -0.00001 0.00000 0.00009 0.00009 1.68336 A22 2.07739 -0.00002 0.00000 -0.00005 -0.00005 2.07734 A23 2.07466 0.00000 0.00000 -0.00014 -0.00014 2.07452 A24 1.98662 0.00000 0.00000 0.00002 0.00002 1.98663 A25 1.77766 -0.00001 0.00000 -0.00012 -0.00012 1.77754 A26 1.75499 0.00002 0.00000 0.00010 0.00010 1.75509 A27 1.68326 -0.00002 0.00000 -0.00023 -0.00023 1.68302 A28 2.07728 -0.00001 0.00000 -0.00006 -0.00006 2.07722 A29 2.07416 0.00004 0.00000 0.00061 0.00061 2.07477 A30 1.98698 -0.00003 0.00000 -0.00041 -0.00041 1.98656 D1 0.31527 0.00002 0.00000 -0.00002 -0.00002 0.31525 D2 2.87168 -0.00003 0.00000 -0.00069 -0.00069 2.87099 D3 -1.59199 -0.00002 0.00000 -0.00030 -0.00030 -1.59229 D4 3.10306 0.00000 0.00000 0.00002 0.00002 3.10309 D5 -0.62371 -0.00005 0.00000 -0.00065 -0.00065 -0.62436 D6 1.19580 -0.00003 0.00000 -0.00026 -0.00026 1.19554 D7 -0.31441 -0.00003 0.00000 -0.00004 -0.00004 -0.31445 D8 -2.87012 -0.00003 0.00000 -0.00032 -0.00032 -2.87044 D9 1.59285 -0.00001 0.00000 0.00000 0.00000 1.59285 D10 -3.10215 -0.00002 0.00000 -0.00014 -0.00014 -3.10229 D11 0.62532 -0.00002 0.00000 -0.00042 -0.00042 0.62490 D12 -1.19489 0.00000 0.00000 -0.00010 -0.00010 -1.19499 D13 -0.96076 0.00001 0.00000 0.00054 0.00054 -0.96023 D14 -3.10588 0.00002 0.00000 0.00051 0.00051 -3.10537 D15 1.15696 0.00002 0.00000 0.00046 0.00046 1.15742 D16 -3.10566 0.00000 0.00000 0.00037 0.00037 -3.10529 D17 1.03241 0.00001 0.00000 0.00034 0.00034 1.03275 D18 -0.98793 0.00000 0.00000 0.00030 0.00030 -0.98764 D19 1.15738 -0.00002 0.00000 0.00009 0.00009 1.15747 D20 -0.98774 -0.00001 0.00000 0.00007 0.00007 -0.98768 D21 -3.00809 -0.00001 0.00000 0.00002 0.00002 -3.00806 D22 0.95885 0.00002 0.00000 0.00028 0.00028 0.95912 D23 3.10401 0.00001 0.00000 0.00020 0.00020 3.10422 D24 -1.15847 -0.00002 0.00000 -0.00027 -0.00027 -1.15874 D25 3.10388 0.00001 0.00000 0.00018 0.00018 3.10406 D26 -1.03414 0.00001 0.00000 0.00011 0.00011 -1.03403 D27 0.98656 -0.00002 0.00000 -0.00036 -0.00036 0.98620 D28 -1.15872 -0.00001 0.00000 -0.00021 -0.00021 -1.15894 D29 0.98644 -0.00001 0.00000 -0.00029 -0.00029 0.98616 D30 3.00715 -0.00004 0.00000 -0.00076 -0.00076 3.00639 D31 -1.59107 -0.00003 0.00000 -0.00070 -0.00070 -1.59178 D32 0.31626 0.00000 0.00000 -0.00056 -0.00056 0.31570 D33 2.87238 -0.00003 0.00000 -0.00087 -0.00087 2.87151 D34 1.19587 -0.00003 0.00000 -0.00035 -0.00035 1.19552 D35 3.10320 0.00000 0.00000 -0.00021 -0.00021 3.10299 D36 -0.62386 -0.00003 0.00000 -0.00052 -0.00052 -0.62438 D37 1.59191 0.00000 0.00000 0.00036 0.00036 1.59227 D38 -0.31565 -0.00001 0.00000 0.00034 0.00034 -0.31531 D39 -2.87144 -0.00001 0.00000 0.00023 0.00023 -2.87121 D40 -1.19499 0.00000 0.00000 -0.00004 -0.00004 -1.19503 D41 -3.10256 -0.00001 0.00000 -0.00006 -0.00006 -3.10261 D42 0.62484 -0.00001 0.00000 -0.00017 -0.00017 0.62467 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001208 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-2.251278D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3894 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = -0.0001 ! ! R6 R(3,11) 2.0206 -DE/DX = 0.0 ! ! R7 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R8 R(5,11) 2.3923 -DE/DX = 0.0 ! ! R9 R(6,7) 1.076 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R11 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R12 R(6,16) 2.3925 -DE/DX = 0.0 ! ! R13 R(8,14) 2.3928 -DE/DX = 0.0 ! ! R14 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R15 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R16 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R17 R(11,12) 1.076 -DE/DX = 0.0 ! ! R18 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,15) 1.076 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1915 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2059 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4978 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0137 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8978 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8225 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5576 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4265 -DE/DX = 0.0 ! ! A10 A(1,6,7) 119.0183 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.8503 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8471 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8364 -DE/DX = 0.0 ! ! A14 A(7,6,14) 100.5423 -DE/DX = 0.0 ! ! A15 A(8,6,14) 96.4615 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1889 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1987 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4926 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8246 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5558 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4443 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0257 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8693 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8248 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8524 -DE/DX = 0.0 ! ! A26 A(6,14,15) 100.5536 -DE/DX = 0.0 ! ! A27 A(6,14,16) 96.4434 -DE/DX = 0.0 ! ! A28 A(9,14,15) 119.0196 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.8407 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8453 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0636 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5353 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2144 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7924 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.736 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.5143 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -18.0142 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -164.446 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2634 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.7401 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 35.8281 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4624 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -55.0477 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.9541 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.2889 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.9411 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.1526 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.6044 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.3128 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.5936 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.3506 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.938 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.8469 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -66.3755 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.8394 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -59.2517 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.526 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -66.3898 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.5191 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 172.2967 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.1617 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.1204 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.5754 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.5183 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.8005 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.7445 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.21 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -18.0854 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -164.5211 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4681 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.7635 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 35.8007 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034304 -0.187785 -0.060434 2 1 0 -0.095860 -1.247558 0.114280 3 6 0 1.180882 0.445664 0.168387 4 1 0 2.076869 -0.147742 0.221564 5 1 0 1.336068 1.430881 -0.230896 6 6 0 -1.215660 0.542605 -0.089436 7 1 0 -2.147104 0.023151 -0.231982 8 1 0 -1.202739 1.532854 -0.505577 9 6 0 -0.184880 1.742187 2.070317 10 1 0 -0.122189 2.801788 1.894882 11 6 0 0.995961 1.010821 2.099547 12 1 0 1.927756 1.529304 2.243282 13 1 0 0.982230 0.020001 2.514354 14 6 0 -1.400295 1.109678 1.841239 15 1 0 -2.295837 1.703659 1.787391 16 1 0 -1.555647 0.125111 2.241736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389350 2.121320 0.000000 4 H 2.130300 2.437592 1.075988 0.000000 5 H 2.127688 3.056730 1.074319 1.801542 0.000000 6 C 1.389212 2.121352 2.412319 3.378468 2.705616 7 H 2.130222 2.437662 3.378506 4.251688 3.756885 8 H 2.126968 3.056157 2.705154 3.756190 2.555658 9 C 2.878813 3.573875 2.676493 3.479257 2.775928 10 H 3.573308 4.423623 3.198453 4.041729 2.919731 11 C 2.676494 3.199005 2.020638 2.457123 2.392298 12 H 3.479250 4.042107 2.457089 2.630981 2.545847 13 H 2.775978 2.920503 2.392533 2.546225 3.106796 14 C 2.676883 3.200078 3.146716 4.036722 3.447404 15 H 3.479447 4.043375 4.036248 5.000006 4.163967 16 H 2.777117 2.922545 3.448206 4.165420 4.022556 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074213 1.801633 0.000000 9 C 2.676946 3.479366 2.777605 0.000000 10 H 3.199547 4.042852 2.922325 1.075854 0.000000 11 C 3.146766 4.036134 3.448691 1.389293 2.121252 12 H 4.036856 4.999991 4.166082 2.130368 2.437801 13 H 3.447253 4.163544 4.022785 2.127261 3.056440 14 C 2.020685 2.456931 2.392834 1.389164 2.121243 15 H 2.457094 2.631368 2.545926 2.130181 2.437660 16 H 2.392542 2.545486 3.107091 2.126810 3.056094 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074234 1.801526 0.000000 14 C 2.412164 3.378409 2.704977 0.000000 15 H 3.378372 4.251702 3.756182 1.075969 0.000000 16 H 2.704700 3.755777 2.554641 1.074199 1.801700 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 1.412312 -0.000528 -0.277891 2 1 0 1.804183 -0.001197 -1.279824 3 6 0 0.976621 -1.206371 0.257281 4 1 0 1.299952 -2.126345 -0.197532 5 1 0 0.821622 -1.277792 1.317959 6 6 0 0.977647 1.205947 0.256332 7 1 0 1.300998 2.125343 -0.199625 8 1 0 0.824408 1.277865 1.317123 9 6 0 -1.412335 0.000311 0.277928 10 1 0 -1.803421 -0.000078 1.280182 11 6 0 -0.977399 -1.205717 -0.257293 12 1 0 -1.301240 -2.125628 0.197259 13 1 0 -0.822783 -1.276710 -1.317969 14 6 0 -0.976924 1.206447 -0.256331 15 1 0 -1.299946 2.126074 0.199358 16 1 0 -0.823308 1.277931 -1.317083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907847 4.0337077 2.4718511 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03225 -0.95520 -0.87201 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65472 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52890 -0.50792 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28107 Alpha virt. eigenvalues -- 0.14422 0.20671 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32777 0.33094 0.34101 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38456 0.38827 0.41867 0.53036 0.53980 Alpha virt. eigenvalues -- 0.57317 0.57353 0.88007 0.88847 0.89362 Alpha virt. eigenvalues -- 0.93603 0.97941 0.98262 1.06964 1.07134 Alpha virt. eigenvalues -- 1.07488 1.09159 1.12127 1.14686 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29573 1.31549 1.33181 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45987 1.48879 1.61258 1.62773 1.67684 Alpha virt. eigenvalues -- 1.77710 1.95824 2.00074 2.28230 2.30826 Alpha virt. eigenvalues -- 2.75449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303806 0.407685 0.438503 -0.044471 -0.049686 0.438445 2 H 0.407685 0.468653 -0.042359 -0.002372 0.002271 -0.042341 3 C 0.438503 -0.042359 5.373082 0.387635 0.397075 -0.112866 4 H -0.044471 -0.002372 0.387635 0.471725 -0.024071 0.003384 5 H -0.049686 0.002271 0.397075 -0.024071 0.474377 0.000565 6 C 0.438445 -0.042341 -0.112866 0.003384 0.000565 5.373073 7 H -0.044476 -0.002376 0.003385 -0.000062 -0.000041 0.387649 8 H -0.049792 0.002274 0.000551 -0.000042 0.001856 0.397114 9 C -0.052679 0.000010 -0.055843 0.001083 -0.006397 -0.055777 10 H 0.000011 0.000004 0.000212 -0.000016 0.000401 0.000219 11 C -0.055841 0.000210 0.093337 -0.010552 -0.021009 -0.018457 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000562 0.000187 13 H -0.006388 0.000399 -0.020983 -0.000561 0.000960 0.000462 14 C -0.055783 0.000220 -0.018454 0.000187 0.000461 0.093252 15 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010555 16 H -0.006376 0.000396 0.000460 -0.000011 -0.000005 -0.020975 7 8 9 10 11 12 1 C -0.044476 -0.049792 -0.052679 0.000011 -0.055841 0.001082 2 H -0.002376 0.002274 0.000010 0.000004 0.000210 -0.000016 3 C 0.003385 0.000551 -0.055843 0.000212 0.093337 -0.010559 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010552 -0.000292 5 H -0.000041 0.001856 -0.006397 0.000401 -0.021009 -0.000562 6 C 0.387649 0.397114 -0.055777 0.000219 -0.018457 0.000187 7 H 0.471726 -0.024058 0.001083 -0.000016 0.000187 0.000000 8 H -0.024058 0.474377 -0.006377 0.000397 0.000459 -0.000011 9 C 0.001083 -0.006377 5.303814 0.407674 0.438491 -0.044451 10 H -0.000016 0.000397 0.407674 0.468756 -0.042375 -0.002373 11 C 0.000187 0.000459 0.438491 -0.042375 5.373177 0.387651 12 H 0.000000 -0.000011 -0.044451 -0.002373 0.387651 0.471678 13 H -0.000011 -0.000005 -0.049746 0.002275 0.397079 -0.024064 14 C -0.010556 -0.020960 0.438455 -0.042367 -0.112904 0.003384 15 H -0.000293 -0.000563 -0.044472 -0.002376 0.003386 -0.000062 16 H -0.000563 0.000956 -0.049815 0.002277 0.000550 -0.000042 13 14 15 16 1 C -0.006388 -0.055783 0.001081 -0.006376 2 H 0.000399 0.000220 -0.000016 0.000396 3 C -0.020983 -0.018454 0.000187 0.000460 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000462 0.093252 -0.010555 -0.020975 7 H -0.000011 -0.010556 -0.000293 -0.000563 8 H -0.000005 -0.020960 -0.000563 0.000956 9 C -0.049746 0.438455 -0.044472 -0.049815 10 H 0.002275 -0.042367 -0.002376 0.002277 11 C 0.397079 -0.112904 0.003386 0.000550 12 H -0.024064 0.003384 -0.000062 -0.000042 13 H 0.474399 0.000557 -0.000041 0.001860 14 C 0.000557 5.373103 0.387671 0.397109 15 H -0.000041 0.387671 0.471671 -0.024045 16 H 0.001860 0.397109 -0.024045 0.474399 Mulliken atomic charges: 1 1 C -0.225121 2 H 0.207357 3 C -0.433362 4 H 0.218437 5 H 0.223816 6 C -0.433381 7 H 0.218424 8 H 0.223825 9 C -0.225053 10 H 0.207298 11 C -0.433387 12 H 0.218450 13 H 0.223809 14 C -0.433377 15 H 0.218440 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008892 6 C 0.008868 9 C -0.017755 11 C 0.008872 14 C 0.008886 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3787 YY= -35.6410 ZZ= -36.8746 XY= 0.0026 XZ= -2.0234 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3237 ZZ= 2.0902 XY= 0.0026 XZ= -2.0234 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0066 YYY= -0.0047 ZZZ= 0.0014 XYY= -0.0018 XXY= -0.0024 XXZ= -0.0044 XZZ= 0.0010 YZZ= 0.0021 YYZ= 0.0016 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6440 YYYY= -308.1652 ZZZZ= -86.5127 XXXY= 0.0166 XXXZ= -13.2232 YYYX= 0.0052 YYYZ= 0.0024 ZZZX= -2.6530 ZZZY= 0.0007 XXYY= -111.4784 XXZZ= -73.4608 YYZZ= -68.8288 XXYZ= 0.0040 YYXZ= -4.0265 ZZXY= 0.0022 N-N= 2.317620593173D+02 E-N=-1.001865081728D+03 KE= 2.312267850398D+02 1|1|UNPC-CH-LAPTOP-15|FTS|RHF|3-21G|C6H10|RS307|11-Feb-2010|0||# opt=( calcfc,ts,noeigen) freq rhf/3-21g geom=connectivity||Title Card Requir ed||0,1|C,-0.0343041874,-0.1877848811,-0.0604339221|H,-0.095860016,-1. 247557887,0.1142803338|C,1.1808820054,0.4456637114,0.1683871767|H,2.07 68690153,-0.1477417674,0.2215635206|H,1.3360676796,1.4308807281,-0.230 896162|C,-1.2156595253,0.542605001,-0.0894358071|H,-2.1471036384,0.023 1507813,-0.2319817299|H,-1.2027391505,1.5328542614,-0.5055765982|C,-0. 1848799743,1.742187177,2.0703173737|H,-0.1221888331,2.8017881458,1.894 881813|C,0.9959606236,1.0108212573,2.0995474175|H,1.9277560204,1.52930 42376,2.2432819187|H,0.9822298468,0.0200008367,2.5143544225|C,-1.40029 46748,1.1096775941,1.8412394862|H,-2.295836509,1.7036594362,1.78739140 44|H,-1.5556473723,0.1251111875,2.2417361522||Version=IA32W-G09RevA.02 |State=1-A|HF=-231.6193222|RMSD=5.521e-009|RMSF=3.919e-005|Dipole=0.00 03323,-0.0001555,-0.0001289|Quadrupole=2.4118784,1.4035085,-3.8153869, 0.1450653,0.6053113,-1.7506679|PG=C01 [X(C6H10)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 3 minutes 23.0 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:05:18 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_opt.chk Charge = 0 Multiplicity = 1 C,0,-0.0343041874,-0.1877848811,-0.0604339221 H,0,-0.095860016,-1.247557887,0.1142803338 C,0,1.1808820054,0.4456637114,0.1683871767 H,0,2.0768690153,-0.1477417674,0.2215635206 H,0,1.3360676796,1.4308807281,-0.230896162 C,0,-1.2156595253,0.542605001,-0.0894358071 H,0,-2.1471036384,0.0231507813,-0.2319817299 H,0,-1.2027391505,1.5328542614,-0.5055765982 C,0,-0.1848799743,1.742187177,2.0703173737 H,0,-0.1221888331,2.8017881458,1.894881813 C,0,0.9959606236,1.0108212573,2.0995474175 H,0,1.9277560204,1.5293042376,2.2432819187 H,0,0.9822298468,0.0200008367,2.5143544225 C,0,-1.4002946748,1.1096775941,1.8412394862 H,0,-2.295836509,1.7036594362,1.7873914044 H,0,-1.5556473723,0.1251111875,2.2417361522 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3894 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0206 calculate D2E/DX2 analytically ! ! R7 R(3,13) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.3923 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(6,16) 2.3925 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.3928 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1915 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2059 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4978 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0137 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8978 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8225 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8185 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5576 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.4265 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.0183 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.8503 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 101.8471 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8364 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5423 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4615 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1889 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1987 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4926 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 101.8246 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 100.5558 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 96.4443 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0257 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8693 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.8248 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 101.8524 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5536 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4434 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.0196 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.8407 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8453 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0636 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5353 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2144 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7924 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.736 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.5143 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -18.0142 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -164.446 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2634 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -177.7401 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 35.8281 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4624 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -55.0477 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) -177.9541 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) 66.2889 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) -177.9411 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) 59.1526 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.6044 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) 66.3128 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5936 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) -172.3506 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.938 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.8469 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.3755 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.8394 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2517 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.526 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.3898 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5191 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2967 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.1617 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.1204 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.5754 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 68.5183 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.8005 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.7445 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.21 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -18.0854 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -164.5211 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -68.4681 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -177.7635 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 35.8007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034304 -0.187785 -0.060434 2 1 0 -0.095860 -1.247558 0.114280 3 6 0 1.180882 0.445664 0.168387 4 1 0 2.076869 -0.147742 0.221564 5 1 0 1.336068 1.430881 -0.230896 6 6 0 -1.215660 0.542605 -0.089436 7 1 0 -2.147104 0.023151 -0.231982 8 1 0 -1.202739 1.532854 -0.505577 9 6 0 -0.184880 1.742187 2.070317 10 1 0 -0.122189 2.801788 1.894882 11 6 0 0.995961 1.010821 2.099547 12 1 0 1.927756 1.529304 2.243282 13 1 0 0.982230 0.020001 2.514354 14 6 0 -1.400295 1.109678 1.841239 15 1 0 -2.295837 1.703659 1.787391 16 1 0 -1.555647 0.125111 2.241736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 C 1.389350 2.121320 0.000000 4 H 2.130300 2.437592 1.075988 0.000000 5 H 2.127688 3.056730 1.074319 1.801542 0.000000 6 C 1.389212 2.121352 2.412319 3.378468 2.705616 7 H 2.130222 2.437662 3.378506 4.251688 3.756885 8 H 2.126968 3.056157 2.705154 3.756190 2.555658 9 C 2.878813 3.573875 2.676493 3.479257 2.775928 10 H 3.573308 4.423623 3.198453 4.041729 2.919731 11 C 2.676494 3.199005 2.020638 2.457123 2.392298 12 H 3.479250 4.042107 2.457089 2.630981 2.545847 13 H 2.775978 2.920503 2.392533 2.546225 3.106796 14 C 2.676883 3.200078 3.146716 4.036722 3.447404 15 H 3.479447 4.043375 4.036248 5.000006 4.163967 16 H 2.777117 2.922545 3.448206 4.165420 4.022556 6 7 8 9 10 6 C 0.000000 7 H 1.075983 0.000000 8 H 1.074213 1.801633 0.000000 9 C 2.676946 3.479366 2.777605 0.000000 10 H 3.199547 4.042852 2.922325 1.075854 0.000000 11 C 3.146766 4.036134 3.448691 1.389293 2.121252 12 H 4.036856 4.999991 4.166082 2.130368 2.437801 13 H 3.447253 4.163544 4.022785 2.127261 3.056440 14 C 2.020685 2.456931 2.392834 1.389164 2.121243 15 H 2.457094 2.631368 2.545926 2.130181 2.437660 16 H 2.392542 2.545486 3.107091 2.126810 3.056094 11 12 13 14 15 11 C 0.000000 12 H 1.075977 0.000000 13 H 1.074234 1.801526 0.000000 14 C 2.412164 3.378409 2.704977 0.000000 15 H 3.378372 4.251702 3.756182 1.075969 0.000000 16 H 2.704700 3.755777 2.554641 1.074199 1.801700 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 1.412312 -0.000528 -0.277891 2 1 0 1.804183 -0.001197 -1.279824 3 6 0 0.976621 -1.206371 0.257281 4 1 0 1.299952 -2.126345 -0.197532 5 1 0 0.821622 -1.277792 1.317959 6 6 0 0.977647 1.205947 0.256332 7 1 0 1.300998 2.125343 -0.199625 8 1 0 0.824408 1.277865 1.317123 9 6 0 -1.412335 0.000311 0.277928 10 1 0 -1.803421 -0.000078 1.280182 11 6 0 -0.977399 -1.205717 -0.257293 12 1 0 -1.301240 -2.125628 0.197259 13 1 0 -0.822783 -1.276710 -1.317969 14 6 0 -0.976924 1.206447 -0.256331 15 1 0 -1.299946 2.126074 0.199358 16 1 0 -0.823308 1.277931 -1.317083 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907847 4.0337077 2.4718511 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7620593173 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Documents and Settings\rs307\My Documents\Module 3\Cope tutorial\chair_opt.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=4687201. SCF Done: E(RHF) = -231.619322167 A.U. after 1 cycles Convg = 0.8745D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.68D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.90D-11 1.26D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.67D-13 2.21D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.57D-14 5.55D-08. Inverted reduced A of dimension 31 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.36D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.88D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15032 -1.10054 -1.03225 -0.95520 -0.87201 Alpha occ. eigenvalues -- -0.76458 -0.74767 -0.65472 -0.63084 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52890 -0.50792 -0.50754 -0.50300 Alpha occ. eigenvalues -- -0.47903 -0.33704 -0.28107 Alpha virt. eigenvalues -- 0.14422 0.20671 0.28003 0.28800 0.30973 Alpha virt. eigenvalues -- 0.32777 0.33094 0.34101 0.37758 0.38019 Alpha virt. eigenvalues -- 0.38456 0.38827 0.41867 0.53036 0.53980 Alpha virt. eigenvalues -- 0.57317 0.57353 0.88007 0.88847 0.89362 Alpha virt. eigenvalues -- 0.93603 0.97941 0.98262 1.06964 1.07134 Alpha virt. eigenvalues -- 1.07488 1.09159 1.12127 1.14686 1.20027 Alpha virt. eigenvalues -- 1.26120 1.28949 1.29573 1.31549 1.33181 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40631 1.41953 1.43379 Alpha virt. eigenvalues -- 1.45987 1.48879 1.61258 1.62773 1.67684 Alpha virt. eigenvalues -- 1.77710 1.95824 2.00074 2.28230 2.30826 Alpha virt. eigenvalues -- 2.75449 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303806 0.407685 0.438503 -0.044471 -0.049686 0.438445 2 H 0.407685 0.468653 -0.042359 -0.002372 0.002271 -0.042341 3 C 0.438503 -0.042359 5.373082 0.387635 0.397075 -0.112866 4 H -0.044471 -0.002372 0.387635 0.471725 -0.024071 0.003384 5 H -0.049686 0.002271 0.397075 -0.024071 0.474377 0.000565 6 C 0.438445 -0.042341 -0.112866 0.003384 0.000565 5.373073 7 H -0.044476 -0.002376 0.003385 -0.000062 -0.000041 0.387649 8 H -0.049792 0.002274 0.000551 -0.000042 0.001856 0.397114 9 C -0.052679 0.000010 -0.055843 0.001083 -0.006397 -0.055777 10 H 0.000011 0.000004 0.000212 -0.000016 0.000401 0.000219 11 C -0.055841 0.000210 0.093337 -0.010552 -0.021009 -0.018457 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000562 0.000187 13 H -0.006388 0.000399 -0.020983 -0.000561 0.000960 0.000462 14 C -0.055783 0.000220 -0.018454 0.000187 0.000461 0.093252 15 H 0.001081 -0.000016 0.000187 0.000000 -0.000011 -0.010555 16 H -0.006376 0.000396 0.000460 -0.000011 -0.000005 -0.020975 7 8 9 10 11 12 1 C -0.044476 -0.049792 -0.052679 0.000011 -0.055841 0.001082 2 H -0.002376 0.002274 0.000010 0.000004 0.000210 -0.000016 3 C 0.003385 0.000551 -0.055843 0.000212 0.093337 -0.010559 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010552 -0.000292 5 H -0.000041 0.001856 -0.006397 0.000401 -0.021009 -0.000562 6 C 0.387649 0.397114 -0.055777 0.000219 -0.018457 0.000187 7 H 0.471726 -0.024058 0.001083 -0.000016 0.000187 0.000000 8 H -0.024058 0.474377 -0.006377 0.000397 0.000459 -0.000011 9 C 0.001083 -0.006377 5.303814 0.407674 0.438491 -0.044451 10 H -0.000016 0.000397 0.407674 0.468756 -0.042375 -0.002373 11 C 0.000187 0.000459 0.438491 -0.042375 5.373177 0.387651 12 H 0.000000 -0.000011 -0.044451 -0.002373 0.387651 0.471678 13 H -0.000011 -0.000005 -0.049746 0.002275 0.397079 -0.024064 14 C -0.010556 -0.020960 0.438455 -0.042367 -0.112904 0.003384 15 H -0.000293 -0.000563 -0.044472 -0.002376 0.003386 -0.000062 16 H -0.000563 0.000956 -0.049815 0.002277 0.000550 -0.000042 13 14 15 16 1 C -0.006388 -0.055783 0.001081 -0.006376 2 H 0.000399 0.000220 -0.000016 0.000396 3 C -0.020983 -0.018454 0.000187 0.000460 4 H -0.000561 0.000187 0.000000 -0.000011 5 H 0.000960 0.000461 -0.000011 -0.000005 6 C 0.000462 0.093252 -0.010555 -0.020975 7 H -0.000011 -0.010556 -0.000293 -0.000563 8 H -0.000005 -0.020960 -0.000563 0.000956 9 C -0.049746 0.438455 -0.044472 -0.049815 10 H 0.002275 -0.042367 -0.002376 0.002277 11 C 0.397079 -0.112904 0.003386 0.000550 12 H -0.024064 0.003384 -0.000062 -0.000042 13 H 0.474399 0.000557 -0.000041 0.001860 14 C 0.000557 5.373103 0.387671 0.397109 15 H -0.000041 0.387671 0.471671 -0.024045 16 H 0.001860 0.397109 -0.024045 0.474399 Mulliken atomic charges: 1 1 C -0.225121 2 H 0.207357 3 C -0.433361 4 H 0.218437 5 H 0.223816 6 C -0.433381 7 H 0.218424 8 H 0.223825 9 C -0.225053 10 H 0.207298 11 C -0.433387 12 H 0.218450 13 H 0.223809 14 C -0.433377 15 H 0.218440 16 H 0.223823 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008892 6 C 0.008868 9 C -0.017755 11 C 0.008872 14 C 0.008886 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212375 2 H 0.027457 3 C 0.084130 4 H 0.018039 5 H -0.009702 6 C 0.084117 7 H 0.018043 8 H -0.009704 9 C -0.212481 10 H 0.027449 11 C 0.084130 12 H 0.018081 13 H -0.009727 14 C 0.084165 15 H 0.018085 16 H -0.009705 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184918 2 H 0.000000 3 C 0.092467 4 H 0.000000 5 H 0.000000 6 C 0.092456 7 H 0.000000 8 H 0.000000 9 C -0.185032 10 H 0.000000 11 C 0.092484 12 H 0.000000 13 H 0.000000 14 C 0.092544 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8613 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0008 Z= -0.0001 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3787 YY= -35.6410 ZZ= -36.8746 XY= 0.0026 XZ= -2.0234 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4139 YY= 3.3237 ZZ= 2.0902 XY= 0.0026 XZ= -2.0234 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0066 YYY= -0.0047 ZZZ= 0.0014 XYY= -0.0018 XXY= -0.0024 XXZ= -0.0044 XZZ= 0.0010 YZZ= 0.0021 YYZ= 0.0016 XYZ= 0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6440 YYYY= -308.1652 ZZZZ= -86.5127 XXXY= 0.0166 XXXZ= -13.2232 YYYX= 0.0052 YYYZ= 0.0024 ZZZX= -2.6530 ZZZY= 0.0007 XXYY= -111.4784 XXZZ= -73.4608 YYZZ= -68.8288 XXYZ= 0.0040 YYXZ= -4.0265 ZZXY= 0.0022 N-N= 2.317620593173D+02 E-N=-1.001865081286D+03 KE= 2.312267848935D+02 Exact polarizability: 64.148 0.002 70.940 -5.793 0.001 49.773 Approx polarizability: 63.849 0.002 69.195 -7.392 0.002 45.887 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 --- -817.8597 -3.2755 -2.1604 -0.0006 -0.0005 -0.0001 Low frequencies --- 4.2986 209.6009 396.0128 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0416968 2.5576663 0.4529011 Diagonal vibrational hyperpolarizability: 0.0563768 0.0178008 -0.0173710 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8597 209.6008 396.0128 Red. masses -- 9.8909 2.2192 6.7678 Frc consts -- 3.8980 0.0574 0.6253 IR Inten -- 5.8386 1.5801 0.0000 Raman Activ -- 0.0000 0.0000 16.9799 Depolar (P) -- 0.6678 0.3524 0.3833 Depolar (U) -- 0.8008 0.5212 0.5542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.03 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 16 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 4 5 6 A A A Frequencies -- 419.1706 422.1345 497.2224 Red. masses -- 4.3703 1.9991 1.8039 Frc consts -- 0.4524 0.2099 0.2628 IR Inten -- 0.0072 6.3520 0.0000 Raman Activ -- 17.2109 0.0188 3.8778 Depolar (P) -- 0.7500 0.7488 0.5426 Depolar (U) -- 0.8571 0.8564 0.7035 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.01 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 -0.02 0.11 -0.01 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.19 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.06 0.02 0.02 -0.16 -0.05 -0.03 0.28 5 1 -0.25 0.24 -0.04 -0.19 -0.24 -0.09 -0.02 0.36 0.08 6 6 0.20 0.17 0.04 -0.04 0.06 -0.06 0.00 -0.09 0.06 7 1 0.16 0.14 -0.04 0.03 -0.01 -0.16 -0.05 0.04 0.28 8 1 0.26 0.22 0.05 -0.17 0.25 -0.09 -0.02 -0.36 0.08 9 6 0.00 -0.12 -0.01 0.09 0.00 0.14 0.00 0.00 0.11 10 1 -0.02 -0.11 -0.01 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.19 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.06 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.25 -0.24 -0.04 -0.19 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.04 -0.06 -0.06 0.00 -0.09 -0.06 15 1 0.16 -0.14 -0.04 0.03 0.01 -0.16 0.05 0.04 -0.28 16 1 0.26 -0.22 0.05 -0.18 -0.25 -0.09 0.02 -0.36 -0.08 7 8 9 A A A Frequencies -- 528.0642 574.7573 876.2336 Red. masses -- 1.5778 2.6363 1.6025 Frc consts -- 0.2592 0.5131 0.7249 IR Inten -- 1.2915 0.0000 171.6558 Raman Activ -- 0.0000 36.1968 0.0022 Depolar (P) -- 0.7416 0.7495 0.7339 Depolar (U) -- 0.8516 0.8568 0.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.34 0.00 -0.18 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.37 -0.03 -0.12 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.37 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.32 0.00 -0.17 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 16 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7342 905.1053 909.6476 Red. masses -- 1.3913 1.1814 1.1446 Frc consts -- 0.6301 0.5702 0.5580 IR Inten -- 0.0397 30.1645 0.0062 Raman Activ -- 9.7413 0.0002 0.7408 Depolar (P) -- 0.7226 0.6771 0.7500 Depolar (U) -- 0.8389 0.8075 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.41 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.30 -0.02 0.15 -0.42 -0.02 -0.16 0.21 -0.11 0.26 5 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.28 0.20 -0.07 6 6 0.01 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.30 0.02 0.15 0.42 -0.02 0.16 -0.21 -0.11 -0.26 8 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.28 0.20 0.07 9 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.20 0.11 0.25 13 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.19 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.20 0.11 -0.25 16 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.1617 1087.1742 1097.1327 Red. masses -- 1.2971 1.9457 1.2731 Frc consts -- 0.7938 1.3550 0.9029 IR Inten -- 3.4851 0.0001 38.3970 Raman Activ -- 0.0001 36.3268 0.0000 Depolar (P) -- 0.6386 0.1283 0.6671 Depolar (U) -- 0.7794 0.2274 0.8003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.11 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 0.24 0.29 0.10 -0.03 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.02 -0.15 -0.23 0.14 0.22 0.28 -0.11 -0.14 -0.20 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.24 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 0.01 -0.15 0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.3607 1135.3294 1137.2402 Red. masses -- 1.0524 1.7021 1.0262 Frc consts -- 0.7604 1.2926 0.7819 IR Inten -- 0.0006 4.2850 2.7766 Raman Activ -- 3.5571 0.0000 0.0001 Depolar (P) -- 0.7500 0.5910 0.3740 Depolar (U) -- 0.8571 0.7429 0.5444 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.02 -0.01 0.01 4 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 5 1 0.23 0.25 0.02 0.03 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 0.26 -0.16 -0.10 -0.32 0.27 0.10 0.23 -0.12 -0.05 8 1 -0.23 0.25 -0.02 0.05 -0.02 0.04 -0.35 0.18 -0.08 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.32 0.27 0.10 0.23 -0.12 -0.05 13 1 0.23 -0.25 0.02 0.05 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 -0.24 -0.12 0.06 16 1 -0.23 -0.25 -0.02 0.03 0.02 0.04 0.36 0.18 0.08 19 20 21 A A A Frequencies -- 1164.8353 1221.9530 1247.2003 Red. masses -- 1.2573 1.1709 1.2331 Frc consts -- 1.0051 1.0301 1.1301 IR Inten -- 0.0000 0.0001 0.0001 Raman Activ -- 20.9667 12.5418 7.7091 Depolar (P) -- 0.6638 0.0857 0.7500 Depolar (U) -- 0.7979 0.1580 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.40 0.20 0.00 0.03 -0.02 -0.01 0.34 -0.06 0.09 8 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.07 -0.09 13 1 0.16 -0.01 0.01 0.44 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 16 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 22 23 24 A A A Frequencies -- 1267.0073 1367.7826 1391.6217 Red. masses -- 1.3424 1.4597 1.8727 Frc consts -- 1.2697 1.6090 2.1368 IR Inten -- 6.2076 2.9334 0.0001 Raman Activ -- 0.0002 0.0008 23.8737 Depolar (P) -- 0.7393 0.2302 0.2103 Depolar (U) -- 0.8501 0.3743 0.3475 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.20 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.07 0.20 -0.19 -0.02 -0.19 0.38 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 16 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8063 1414.4594 1575.1415 Red. masses -- 1.3669 1.9597 1.4005 Frc consts -- 1.6052 2.3100 2.0473 IR Inten -- 0.0037 1.1719 4.9121 Raman Activ -- 26.0459 0.0851 0.0000 Depolar (P) -- 0.7500 0.7477 0.3763 Depolar (U) -- 0.8571 0.8557 0.5469 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.01 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.61 0.01 -0.03 0.04 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 4 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.08 0.21 -0.05 0.11 0.36 -0.04 0.00 -0.14 -0.03 6 6 -0.03 0.04 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 7 1 0.03 0.03 0.06 -0.21 0.09 0.00 0.12 -0.19 -0.21 8 1 -0.07 0.18 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.01 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 -0.03 -0.04 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 12 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.08 -0.22 -0.05 0.11 -0.37 -0.04 0.00 -0.14 0.03 14 6 -0.03 -0.04 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 15 1 0.03 -0.04 0.06 -0.21 -0.09 0.00 -0.12 -0.19 0.21 16 1 -0.07 -0.18 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.8616 1677.6556 1679.3909 Red. masses -- 1.2440 1.4325 1.2232 Frc consts -- 1.8902 2.3754 2.0326 IR Inten -- 0.0000 0.1974 11.5318 Raman Activ -- 18.3297 0.0006 0.0065 Depolar (P) -- 0.7500 0.7302 0.7456 Depolar (U) -- 0.8571 0.8441 0.8542 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.31 5 1 -0.08 0.26 0.01 -0.11 0.34 0.03 0.07 -0.32 -0.04 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 7 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.15 0.31 8 1 0.08 0.26 -0.02 0.11 0.34 -0.03 0.07 0.32 -0.04 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.03 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.15 0.33 13 1 -0.08 -0.26 0.01 0.11 0.34 -0.03 0.07 0.33 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.03 15 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.15 0.33 16 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6317 1731.9789 3299.2387 Red. masses -- 1.2186 2.5170 1.0603 Frc consts -- 2.0280 4.4486 6.8001 IR Inten -- 0.0039 0.0000 18.3086 Raman Activ -- 18.7207 3.3468 2.0246 Depolar (P) -- 0.7470 0.7500 0.7187 Depolar (U) -- 0.8552 0.8571 0.8363 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 -0.01 -0.06 0.04 0.02 0.11 -0.03 0.01 -0.04 0.01 4 1 0.06 0.15 -0.33 -0.03 -0.02 0.22 -0.13 0.39 0.20 5 1 -0.07 0.33 0.05 0.04 -0.32 -0.06 0.06 0.01 -0.33 6 6 -0.01 0.06 0.03 -0.02 0.11 0.03 0.00 0.02 0.01 7 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 -0.09 -0.25 0.13 8 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 0.03 -0.01 -0.19 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 -0.25 11 6 0.01 -0.06 -0.03 0.02 -0.11 -0.03 0.01 0.03 0.01 12 1 -0.06 0.15 0.32 -0.03 0.02 0.22 -0.13 -0.37 0.19 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 0.05 -0.01 -0.31 14 6 0.01 0.05 -0.03 -0.02 -0.12 0.03 0.00 -0.02 0.01 15 1 -0.06 -0.15 0.32 0.03 0.02 -0.22 -0.08 0.25 0.13 16 1 0.07 -0.32 -0.05 -0.04 0.32 0.06 0.03 0.01 -0.18 34 35 36 A A A Frequencies -- 3299.7494 3304.0502 3306.0931 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7933 6.8394 6.8076 IR Inten -- 0.7674 0.0895 41.9507 Raman Activ -- 46.5590 148.6162 0.3013 Depolar (P) -- 0.7497 0.2683 0.4591 Depolar (U) -- 0.8570 0.4231 0.6293 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.02 0.00 0.05 -0.14 0.00 0.35 0.01 0.00 -0.02 3 6 0.00 -0.02 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 -0.09 0.26 0.13 0.10 -0.30 -0.15 0.10 -0.29 -0.15 5 1 0.05 0.01 -0.27 -0.04 -0.01 0.24 -0.05 -0.01 0.32 6 6 0.00 -0.04 -0.02 0.00 -0.03 -0.01 0.00 0.03 0.02 7 1 0.13 0.38 -0.20 0.10 0.28 -0.14 -0.11 -0.32 0.17 8 1 -0.06 0.02 0.37 -0.04 0.01 0.22 0.06 -0.02 -0.34 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.02 0.00 0.06 0.15 0.00 -0.37 -0.01 0.00 0.02 11 6 0.00 0.02 0.01 0.00 0.03 0.01 0.00 0.03 0.02 12 1 -0.08 -0.24 0.13 -0.11 -0.32 0.16 -0.11 -0.31 0.16 13 1 0.04 -0.01 -0.25 0.05 -0.01 -0.25 0.05 -0.01 -0.33 14 6 0.00 0.04 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 15 1 0.13 -0.38 -0.20 -0.10 0.28 0.14 0.11 -0.33 -0.17 16 1 -0.06 -0.02 0.36 0.04 0.01 -0.21 -0.06 -0.02 0.35 37 38 39 A A A Frequencies -- 3316.9131 3319.4926 3372.5916 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0351 7.4698 IR Inten -- 26.5448 0.0037 6.2556 Raman Activ -- 0.0106 319.9048 0.3073 Depolar (P) -- 0.3891 0.1416 0.6149 Depolar (U) -- 0.5602 0.2481 0.7615 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.01 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.05 4 1 -0.02 0.07 0.04 -0.04 0.11 0.06 -0.11 0.32 0.15 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.39 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.28 -0.14 8 1 0.04 -0.01 -0.22 0.04 -0.02 -0.26 0.06 -0.03 -0.35 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.08 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 -0.02 0.08 0.04 0.04 -0.12 -0.06 -0.09 0.27 0.13 16 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.05 -0.02 0.34 40 41 42 A A A Frequencies -- 3378.2158 3378.5961 3383.1152 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4940 7.4898 7.5002 IR Inten -- 0.0978 0.0771 43.0591 Raman Activ -- 122.5276 94.9915 0.3840 Depolar (P) -- 0.6473 0.7409 0.7257 Depolar (U) -- 0.7859 0.8512 0.8411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 -0.01 0.00 0.03 -0.06 0.00 0.15 3 6 -0.02 0.03 0.05 -0.01 0.02 0.03 0.01 -0.02 -0.04 4 1 0.12 -0.34 -0.17 0.07 -0.20 -0.10 -0.08 0.24 0.12 5 1 0.07 0.03 -0.43 0.04 0.02 -0.28 -0.05 -0.03 0.33 6 6 -0.01 -0.02 0.03 0.01 0.02 -0.05 0.01 0.02 -0.04 7 1 0.08 0.23 -0.11 -0.11 -0.32 0.16 -0.09 -0.28 0.13 8 1 0.05 -0.02 -0.27 -0.07 0.03 0.43 -0.06 0.03 0.37 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.14 0.02 0.00 -0.05 -0.07 0.00 0.16 11 6 0.01 0.01 -0.02 -0.02 -0.03 0.05 0.01 0.02 -0.04 12 1 -0.06 -0.18 0.09 0.12 0.36 -0.17 -0.09 -0.27 0.13 13 1 -0.04 0.02 0.21 0.07 -0.03 -0.47 -0.06 0.03 0.36 14 6 0.02 -0.03 -0.05 0.01 -0.01 -0.03 0.01 -0.02 -0.04 15 1 -0.12 0.35 0.17 -0.07 0.19 0.09 -0.10 0.29 0.14 16 1 -0.07 -0.03 0.43 -0.04 -0.02 0.27 -0.06 -0.03 0.39 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12260 447.41497 730.11727 X 0.99990 0.00020 -0.01380 Y -0.00020 1.00000 0.00000 Z 0.01380 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19359 0.11863 Rotational constants (GHZ): 4.59078 4.03371 2.47185 1 imaginary frequencies ignored. Zero-point vibrational energy 400709.9 (Joules/Mol) 95.77196 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.57 569.77 603.09 607.36 715.39 (Kelvin) 759.77 826.95 1260.70 1261.42 1302.24 1308.78 1466.34 1564.20 1578.53 1593.24 1633.48 1636.23 1675.94 1758.12 1794.44 1822.94 1967.93 2002.23 2031.27 2035.09 2266.27 2310.47 2413.77 2416.27 2418.05 2491.93 4746.86 4747.60 4753.79 4756.72 4772.29 4776.00 4852.40 4860.49 4861.04 4867.54 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.357 14.887 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813552D-57 -57.089615 -131.453696 Total V=0 0.129312D+14 13.111639 30.190664 Vib (Bot) 0.216983D-69 -69.663574 -160.406307 Vib (Bot) 1 0.947745D+00 -0.023309 -0.053670 Vib (Bot) 2 0.451387D+00 -0.345451 -0.795430 Vib (Bot) 3 0.419163D+00 -0.377617 -0.869496 Vib (Bot) 4 0.415277D+00 -0.381663 -0.878811 Vib (Bot) 5 0.331357D+00 -0.479704 -1.104560 Vib (Bot) 6 0.303405D+00 -0.517978 -1.192688 Vib (Bot) 7 0.266515D+00 -0.574278 -1.322324 Vib (V=0) 0.344889D+01 0.537679 1.238053 Vib (V=0) 1 0.157155D+01 0.196328 0.452063 Vib (V=0) 2 0.117361D+01 0.069524 0.160084 Vib (V=0) 3 0.115245D+01 0.061624 0.141894 Vib (V=0) 4 0.114997D+01 0.060685 0.139732 Vib (V=0) 5 0.109983D+01 0.041326 0.095156 Vib (V=0) 6 0.108485D+01 0.035371 0.081446 Vib (V=0) 7 0.106660D+01 0.028000 0.064472 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128281D+06 5.108162 11.761978 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000109434 0.000026305 -0.000088270 2 1 -0.000001513 0.000003375 0.000024347 3 6 -0.000053206 -0.000020887 0.000068372 4 1 -0.000004302 -0.000009352 -0.000014704 5 1 -0.000035684 -0.000076755 -0.000018654 6 6 0.000023494 -0.000031001 0.000034849 7 1 0.000008806 0.000000855 -0.000041437 8 1 -0.000050549 0.000040446 0.000039644 9 6 0.000095264 0.000055759 0.000017906 10 1 -0.000002151 0.000003320 0.000024587 11 6 -0.000029937 0.000022166 -0.000054171 12 1 -0.000006506 0.000016930 0.000006343 13 1 0.000011966 0.000006349 0.000021685 14 6 0.000018636 0.000002397 -0.000023740 15 1 -0.000011499 -0.000008633 0.000021379 16 1 -0.000072253 -0.000031273 -0.000018135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109434 RMS 0.000039186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097152 RMS 0.000024314 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.06205 0.00545 0.01071 0.01438 0.01484 Eigenvalues --- 0.01749 0.02297 0.02491 0.02700 0.03274 Eigenvalues --- 0.03334 0.04007 0.04637 0.04961 0.05244 Eigenvalues --- 0.06247 0.06312 0.06362 0.06585 0.06841 Eigenvalues --- 0.07574 0.07832 0.08335 0.12710 0.13923 Eigenvalues --- 0.16238 0.17138 0.17162 0.33625 0.34797 Eigenvalues --- 0.36447 0.37673 0.38053 0.38835 0.38941 Eigenvalues --- 0.39259 0.39319 0.39428 0.39486 0.46922 Eigenvalues --- 0.51475 0.543611000.000001000.000001000.00000 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 Eigenvectors required to have negative eigenvalues: R6 R11 R7 R13 R12 1 0.46360 -0.46349 0.15077 -0.15071 -0.15069 R8 A9 A15 A27 A21 1 0.15064 -0.14914 0.14912 0.14911 -0.14911 Angle between quadratic step and forces= 62.25 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00070540 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R2 2.62549 -0.00010 0.00000 -0.00015 -0.00015 2.62534 R3 2.62523 0.00004 0.00000 0.00011 0.00011 2.62534 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03017 -0.00006 0.00000 -0.00015 -0.00015 2.03002 R6 3.81845 0.00001 0.00000 -0.00039 -0.00039 3.81806 R7 4.52123 0.00000 0.00000 -0.00053 -0.00053 4.52070 R8 4.52079 -0.00001 0.00000 -0.00009 -0.00009 4.52070 R9 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R10 2.02997 0.00003 0.00000 0.00005 0.00005 2.03002 R11 3.81854 0.00002 0.00000 -0.00048 -0.00048 3.81806 R12 4.52125 0.00000 0.00000 -0.00055 -0.00055 4.52070 R13 4.52180 -0.00001 0.00000 -0.00110 -0.00110 4.52070 R14 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R15 2.62538 -0.00003 0.00000 -0.00005 -0.00005 2.62534 R16 2.62514 0.00008 0.00000 0.00020 0.00020 2.62534 R17 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R19 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R20 2.02994 0.00003 0.00000 0.00008 0.00008 2.03002 A1 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A2 2.06308 -0.00001 0.00000 -0.00025 -0.00025 2.06283 A3 2.10308 0.00000 0.00000 0.00006 0.00006 2.10314 A4 2.07718 0.00000 0.00000 -0.00011 -0.00011 2.07707 A5 2.07516 -0.00004 0.00000 -0.00041 -0.00041 2.07474 A6 1.77714 0.00004 0.00000 0.00049 0.00049 1.77762 A7 1.98651 0.00001 0.00000 0.00001 0.00001 1.98651 A8 1.75506 0.00001 0.00000 0.00022 0.00022 1.75528 A9 1.68296 0.00001 0.00000 0.00020 0.00020 1.68316 A10 2.07726 -0.00001 0.00000 -0.00019 -0.00019 2.07707 A11 2.07433 0.00003 0.00000 0.00042 0.00042 2.07474 A12 1.77757 0.00001 0.00000 0.00006 0.00006 1.77762 A13 1.98682 -0.00002 0.00000 -0.00031 -0.00031 1.98651 A14 1.75480 0.00002 0.00000 0.00049 0.00049 1.75528 A15 1.68357 -0.00003 0.00000 -0.00041 -0.00041 1.68316 A16 2.06279 0.00002 0.00000 0.00004 0.00004 2.06283 A17 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A18 2.10299 -0.00002 0.00000 0.00015 0.00015 2.10314 A19 1.77717 0.00002 0.00000 0.00045 0.00045 1.77762 A20 1.75503 0.00002 0.00000 0.00025 0.00025 1.75528 A21 1.68327 -0.00001 0.00000 -0.00011 -0.00011 1.68316 A22 2.07739 -0.00002 0.00000 -0.00032 -0.00032 2.07707 A23 2.07466 0.00000 0.00000 0.00008 0.00008 2.07474 A24 1.98662 0.00000 0.00000 -0.00010 -0.00011 1.98651 A25 1.77766 -0.00001 0.00000 -0.00004 -0.00004 1.77762 A26 1.75499 0.00002 0.00000 0.00029 0.00029 1.75528 A27 1.68326 -0.00002 0.00000 -0.00010 -0.00010 1.68316 A28 2.07728 -0.00001 0.00000 -0.00021 -0.00021 2.07708 A29 2.07416 0.00004 0.00000 0.00058 0.00058 2.07474 A30 1.98698 -0.00003 0.00000 -0.00046 -0.00046 1.98651 D1 0.31527 0.00002 0.00000 0.00030 0.00030 0.31557 D2 2.87168 -0.00003 0.00000 -0.00065 -0.00065 2.87104 D3 -1.59199 -0.00002 0.00000 -0.00025 -0.00025 -1.59224 D4 3.10306 0.00000 0.00000 -0.00038 -0.00038 3.10268 D5 -0.62371 -0.00005 0.00000 -0.00132 -0.00132 -0.62503 D6 1.19580 -0.00003 0.00000 -0.00093 -0.00093 1.19488 D7 -0.31441 -0.00003 0.00000 -0.00116 -0.00116 -0.31556 D8 -2.87012 -0.00003 0.00000 -0.00091 -0.00091 -2.87103 D9 1.59285 -0.00001 0.00000 -0.00060 -0.00060 1.59224 D10 -3.10215 -0.00002 0.00000 -0.00053 -0.00053 -3.10268 D11 0.62532 -0.00002 0.00000 -0.00029 -0.00029 0.62503 D12 -1.19489 0.00000 0.00000 0.00002 0.00002 -1.19487 D13 -0.96076 0.00001 0.00000 0.00126 0.00126 -0.95950 D14 -3.10588 0.00002 0.00000 0.00135 0.00135 -3.10454 D15 1.15696 0.00002 0.00000 0.00143 0.00143 1.15839 D16 -3.10566 0.00000 0.00000 0.00112 0.00112 -3.10454 D17 1.03241 0.00001 0.00000 0.00121 0.00121 1.03362 D18 -0.98793 0.00000 0.00000 0.00129 0.00129 -0.98664 D19 1.15738 -0.00002 0.00000 0.00102 0.00102 1.15839 D20 -0.98774 -0.00001 0.00000 0.00110 0.00110 -0.98664 D21 -3.00809 -0.00001 0.00000 0.00119 0.00119 -3.00690 D22 0.95885 0.00002 0.00000 0.00065 0.00065 0.95950 D23 3.10401 0.00001 0.00000 0.00052 0.00052 3.10453 D24 -1.15847 -0.00002 0.00000 0.00008 0.00008 -1.15839 D25 3.10388 0.00001 0.00000 0.00065 0.00065 3.10453 D26 -1.03414 0.00001 0.00000 0.00052 0.00052 -1.03362 D27 0.98656 -0.00002 0.00000 0.00008 0.00008 0.98664 D28 -1.15872 -0.00001 0.00000 0.00033 0.00033 -1.15839 D29 0.98644 -0.00001 0.00000 0.00020 0.00020 0.98664 D30 3.00715 -0.00004 0.00000 -0.00025 -0.00025 3.00690 D31 -1.59107 -0.00003 0.00000 -0.00117 -0.00117 -1.59224 D32 0.31626 0.00000 0.00000 -0.00070 -0.00070 0.31557 D33 2.87238 -0.00003 0.00000 -0.00135 -0.00135 2.87104 D34 1.19587 -0.00003 0.00000 -0.00099 -0.00099 1.19488 D35 3.10320 0.00000 0.00000 -0.00052 -0.00052 3.10268 D36 -0.62386 -0.00003 0.00000 -0.00117 -0.00117 -0.62503 D37 1.59191 0.00000 0.00000 0.00033 0.00033 1.59224 D38 -0.31565 -0.00001 0.00000 0.00009 0.00009 -0.31556 D39 -2.87144 -0.00001 0.00000 0.00040 0.00040 -2.87103 D40 -1.19499 0.00000 0.00000 0.00012 0.00012 -1.19487 D41 -3.10256 -0.00001 0.00000 -0.00013 -0.00013 -3.10268 D42 0.62484 -0.00001 0.00000 0.00019 0.00019 0.62503 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 16:05:51 2010.