Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/74277/Gau-24970.inp -scrdir=/home/scan-user-1/run/74277/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 24971. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 11-Mar-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.4011741.cx1b/rwf -------------------- # opt=tight hf/3-21g -------------------- 1/7=10,18=20,19=15,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.91852 -1.21902 -2.30118 H -1.07744 -1.73517 -1.37216 H -1.31951 -1.68705 -3.17987 C 0.32308 0.64218 -1.17185 H 1.39375 0.7558 -1.30545 H -0.1047 1.63909 -1.10365 C 0.04239 -0.10268 0.15911 H -1.02854 -0.20818 0.29721 H 0.41854 0.50504 0.97805 C 0.70334 -1.45786 0.19971 C 1.40442 -1.98471 -0.78104 H 0.56995 -2.00805 1.11571 H 1.85175 -2.95684 -0.69856 H 1.56322 -1.46461 -1.70787 C -0.2712 -0.07505 -2.35819 H -0.13586 0.41471 -3.3076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 estimate D2E/DX2 ! ! R2 R(1,3) 1.0733 estimate D2E/DX2 ! ! R3 R(1,15) 1.3157 estimate D2E/DX2 ! ! R4 R(4,5) 1.0849 estimate D2E/DX2 ! ! R5 R(4,6) 1.087 estimate D2E/DX2 ! ! R6 R(4,7) 1.5508 estimate D2E/DX2 ! ! R7 R(4,15) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.0849 estimate D2E/DX2 ! ! R9 R(7,9) 1.087 estimate D2E/DX2 ! ! R10 R(7,10) 1.5083 estimate D2E/DX2 ! ! R11 R(10,11) 1.3157 estimate D2E/DX2 ! ! R12 R(10,12) 1.0768 estimate D2E/DX2 ! ! R13 R(11,13) 1.0733 estimate D2E/DX2 ! ! R14 R(11,14) 1.0746 estimate D2E/DX2 ! ! R15 R(15,16) 1.0768 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3003 estimate D2E/DX2 ! ! A2 A(2,1,15) 121.862 estimate D2E/DX2 ! ! A3 A(3,1,15) 121.8375 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.4608 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.5481 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.9843 estimate D2E/DX2 ! ! A7 A(6,4,7) 108.3872 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.2937 estimate D2E/DX2 ! ! A9 A(7,4,15) 112.0445 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.5481 estimate D2E/DX2 ! ! A11 A(4,7,9) 108.3872 estimate D2E/DX2 ! ! A12 A(4,7,10) 112.0445 estimate D2E/DX2 ! ! A13 A(8,7,9) 107.4608 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.9843 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.2937 estimate D2E/DX2 ! ! A16 A(7,10,11) 124.9761 estimate D2E/DX2 ! ! A17 A(7,10,12) 115.3202 estimate D2E/DX2 ! ! A18 A(11,10,12) 119.7037 estimate D2E/DX2 ! ! A19 A(10,11,13) 121.8375 estimate D2E/DX2 ! ! A20 A(10,11,14) 121.862 estimate D2E/DX2 ! ! A21 A(13,11,14) 116.3003 estimate D2E/DX2 ! ! A22 A(1,15,4) 124.9761 estimate D2E/DX2 ! ! A23 A(1,15,16) 119.7037 estimate D2E/DX2 ! ! A24 A(4,15,16) 115.3202 estimate D2E/DX2 ! ! D1 D(2,1,15,4) 0.3315 estimate D2E/DX2 ! ! D2 D(2,1,15,16) -179.7124 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -179.842 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.1142 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 179.479 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 62.5067 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -58.1739 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 62.5067 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -54.4657 estimate D2E/DX2 ! ! D10 D(6,4,7,10) -175.1462 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -58.1739 estimate D2E/DX2 ! ! D12 D(15,4,7,9) -175.1462 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 64.1732 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 120.0863 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -59.8716 estimate D2E/DX2 ! ! D16 D(6,4,15,1) -122.1658 estimate D2E/DX2 ! ! D17 D(6,4,15,16) 57.8763 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -2.0121 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 178.03 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -2.0121 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 178.03 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 120.0863 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -59.8716 estimate D2E/DX2 ! ! D24 D(9,7,10,11) -122.1658 estimate D2E/DX2 ! ! D25 D(9,7,10,12) 57.8763 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.842 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 0.3314 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.1142 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -179.7124 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.918518 -1.219023 -2.301179 2 1 0 -1.077444 -1.735171 -1.372160 3 1 0 -1.319509 -1.687053 -3.179867 4 6 0 0.323077 0.642179 -1.171849 5 1 0 1.393748 0.755803 -1.305452 6 1 0 -0.104703 1.639094 -1.103653 7 6 0 0.042390 -0.102685 0.159109 8 1 0 -1.028542 -0.208177 0.297208 9 1 0 0.418542 0.505038 0.978053 10 6 0 0.703343 -1.457856 0.199710 11 6 0 1.404420 -1.984709 -0.781038 12 1 0 0.569948 -2.008048 1.115706 13 1 0 1.851746 -2.956837 -0.698555 14 1 0 1.563219 -1.464609 -1.707872 15 6 0 -0.271199 -0.075049 -2.358195 16 1 0 -0.135859 0.414711 -3.307601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074590 0.000000 3 H 1.073283 1.824477 0.000000 4 C 2.506196 2.766474 3.486481 0.000000 5 H 3.199685 3.509443 4.103991 1.084940 0.000000 6 H 3.203935 3.521929 4.104835 1.086962 1.751080 7 C 2.867503 2.502763 3.938750 1.550825 2.169818 8 H 2.790257 2.262939 3.789695 2.169818 3.060272 9 H 3.938716 3.574914 5.011425 2.156386 2.495657 10 C 2.990305 2.391419 3.945377 2.536912 2.764500 11 C 2.879782 2.563463 3.641808 2.867503 2.790257 12 H 3.809619 2.996304 4.703725 3.509637 3.765571 13 H 3.641808 3.244437 4.222099 3.938750 3.789695 14 H 2.563463 2.675632 3.244437 2.502763 2.262939 15 C 1.315655 2.092439 2.091089 1.508310 2.137904 16 H 2.072324 3.042122 2.415523 2.196316 2.542566 6 7 8 9 10 6 H 0.000000 7 C 2.156386 0.000000 8 H 2.495657 1.084940 0.000000 9 H 2.427626 1.086962 1.751080 0.000000 10 C 3.455835 1.508310 2.137904 2.130700 0.000000 11 C 3.938716 2.506196 3.199685 3.203935 1.315655 12 H 4.322309 2.196316 2.542566 2.521403 1.076826 13 H 5.011425 3.486481 4.103991 4.104835 2.091089 14 H 3.574914 2.766474 3.509443 3.521929 2.092439 15 C 2.130700 2.536912 2.764500 3.455835 3.066719 16 H 2.521403 3.509637 3.765571 4.322309 4.063496 11 12 13 14 15 11 C 0.000000 12 H 2.072324 0.000000 13 H 1.073283 2.415523 0.000000 14 H 1.074590 3.042122 1.824477 0.000000 15 C 2.990305 4.063496 3.945377 2.391419 0.000000 16 H 3.809619 5.092501 4.703725 2.996304 1.076826 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.526629 -1.340130 -1.037684 2 1 0 1.229514 -0.527301 -1.035425 3 1 0 0.594836 -2.025512 -1.860810 4 6 0 -0.526629 -0.569145 1.101766 5 1 0 -1.523605 -0.141227 1.106414 6 1 0 -0.413042 -1.141376 2.018901 7 6 0 0.526629 0.569145 1.101766 8 1 0 1.523605 0.141227 1.106414 9 1 0 0.413042 1.141376 2.018901 10 6 0 0.366017 1.489034 -0.082719 11 6 0 -0.526629 1.340130 -1.037684 12 1 0 1.050915 2.319261 -0.117259 13 1 0 -0.594836 2.025512 -1.860810 14 1 0 -1.229514 0.527301 -1.035425 15 6 0 -0.366017 -1.489034 -0.082719 16 1 0 -1.050915 -2.319261 -0.117259 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9460855 3.2824196 2.5047266 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4789743330 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.675553201 A.U. after 11 cycles Convg = 0.5190D-08 -V/T = 2.0013 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16645 -11.16630 -11.16475 -11.16467 -11.14910 Alpha occ. eigenvalues -- -11.14881 -1.10807 -1.03522 -0.97211 -0.88240 Alpha occ. eigenvalues -- -0.75997 -0.71901 -0.66683 -0.64785 -0.59493 Alpha occ. eigenvalues -- -0.58931 -0.53505 -0.53433 -0.50359 -0.47763 Alpha occ. eigenvalues -- -0.45264 -0.37623 -0.33214 Alpha virt. eigenvalues -- 0.18409 0.20732 0.27529 0.30281 0.32056 Alpha virt. eigenvalues -- 0.32172 0.35424 0.35680 0.38346 0.38857 Alpha virt. eigenvalues -- 0.38879 0.39853 0.40233 0.51947 0.52025 Alpha virt. eigenvalues -- 0.59155 0.64251 0.87965 0.92664 0.93514 Alpha virt. eigenvalues -- 0.94672 0.99665 1.04454 1.05443 1.06937 Alpha virt. eigenvalues -- 1.07193 1.10099 1.12156 1.13002 1.17785 Alpha virt. eigenvalues -- 1.20082 1.22354 1.32688 1.34326 1.36047 Alpha virt. eigenvalues -- 1.36701 1.38129 1.40884 1.43186 1.43684 Alpha virt. eigenvalues -- 1.46662 1.50471 1.53764 1.66349 1.70288 Alpha virt. eigenvalues -- 1.81005 1.81439 2.00893 2.09599 2.29075 Alpha virt. eigenvalues -- 2.71619 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.236716 0.401255 0.396873 -0.075880 0.001197 0.001350 2 H 0.401255 0.450706 -0.020792 -0.002554 0.000128 -0.000031 3 H 0.396873 -0.020792 0.466514 0.002672 -0.000056 -0.000057 4 C -0.075880 -0.002554 0.002672 5.447719 0.383568 0.391624 5 H 0.001197 0.000128 -0.000056 0.383568 0.505767 -0.025986 6 H 0.001350 -0.000031 -0.000057 0.391624 -0.025986 0.495678 7 C -0.008043 -0.003697 0.000030 0.264807 -0.041566 -0.039737 8 H 0.002449 0.000474 -0.000047 -0.041566 0.003144 -0.001365 9 H -0.000029 0.000191 0.000000 -0.039737 -0.001365 -0.002498 10 C -0.011597 -0.004759 0.000103 -0.085444 -0.002009 0.003546 11 C -0.031017 -0.001839 0.000464 -0.008043 0.002449 -0.000029 12 H 0.000157 0.000123 0.000001 0.002498 -0.000006 -0.000027 13 H 0.000464 0.000093 -0.000003 0.000030 -0.000047 0.000000 14 H -0.001839 0.000099 0.000093 -0.003697 0.000474 0.000191 15 C 0.545366 -0.052521 -0.050552 0.263980 -0.049067 -0.046306 16 H -0.042798 0.002145 -0.002590 -0.040255 -0.000409 -0.000879 7 8 9 10 11 12 1 C -0.008043 0.002449 -0.000029 -0.011597 -0.031017 0.000157 2 H -0.003697 0.000474 0.000191 -0.004759 -0.001839 0.000123 3 H 0.000030 -0.000047 0.000000 0.000103 0.000464 0.000001 4 C 0.264807 -0.041566 -0.039737 -0.085444 -0.008043 0.002498 5 H -0.041566 0.003144 -0.001365 -0.002009 0.002449 -0.000006 6 H -0.039737 -0.001365 -0.002498 0.003546 -0.000029 -0.000027 7 C 5.447719 0.383568 0.391624 0.263980 -0.075880 -0.040255 8 H 0.383568 0.505767 -0.025986 -0.049067 0.001197 -0.000409 9 H 0.391624 -0.025986 0.495678 -0.046306 0.001350 -0.000879 10 C 0.263980 -0.049067 -0.046306 5.305520 0.545366 0.405296 11 C -0.075880 0.001197 0.001350 0.545366 5.236716 -0.042798 12 H -0.040255 -0.000409 -0.000879 0.405296 -0.042798 0.459544 13 H 0.002672 -0.000056 -0.000057 -0.050552 0.396873 -0.002590 14 H -0.002554 0.000128 -0.000031 -0.052521 0.401255 0.002145 15 C -0.085444 -0.002009 0.003546 0.008155 -0.011597 -0.000110 16 H 0.002498 -0.000006 -0.000027 -0.000110 0.000157 0.000001 13 14 15 16 1 C 0.000464 -0.001839 0.545366 -0.042798 2 H 0.000093 0.000099 -0.052521 0.002145 3 H -0.000003 0.000093 -0.050552 -0.002590 4 C 0.000030 -0.003697 0.263980 -0.040255 5 H -0.000047 0.000474 -0.049067 -0.000409 6 H 0.000000 0.000191 -0.046306 -0.000879 7 C 0.002672 -0.002554 -0.085444 0.002498 8 H -0.000056 0.000128 -0.002009 -0.000006 9 H -0.000057 -0.000031 0.003546 -0.000027 10 C -0.050552 -0.052521 0.008155 -0.000110 11 C 0.396873 0.401255 -0.011597 0.000157 12 H -0.002590 0.002145 -0.000110 0.000001 13 H 0.466514 -0.020792 0.000103 0.000001 14 H -0.020792 0.450706 -0.004759 0.000123 15 C 0.000103 -0.004759 5.305520 0.405296 16 H 0.000001 0.000123 0.405296 0.459544 Mulliken atomic charges: 1 1 C -0.414622 2 H 0.230979 3 H 0.207346 4 C -0.459721 5 H 0.223783 6 H 0.224527 7 C -0.459721 8 H 0.223783 9 H 0.224527 10 C -0.229601 11 C -0.414622 12 H 0.217309 13 H 0.207346 14 H 0.230979 15 C -0.229601 16 H 0.217309 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023704 4 C -0.011412 7 C -0.011412 10 C -0.012292 11 C 0.023704 15 C -0.012292 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 588.5276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2967 Tot= 0.2967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6448 YY= -39.5044 ZZ= -37.7980 XY= 2.3081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0043 YY= -0.8554 ZZ= 0.8511 XY= 2.3081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.6872 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0400 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.3614 XYZ= 1.7819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -127.8822 YYYY= -410.7052 ZZZZ= -262.3433 XXXY= -5.8174 XXXZ= 0.0000 YYYX= 7.8287 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -90.9376 XXZZ= -67.3019 YYZZ= -102.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.2173 N-N= 2.304789743330D+02 E-N=-9.993997457056D+02 KE= 2.313854296403D+02 Symmetry A KE= 1.166660390159D+02 Symmetry B KE= 1.147193906245D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.012450515 0.003532128 -0.003435396 2 1 -0.001262819 0.000963940 -0.008468819 3 1 -0.000384917 0.001057332 -0.001097946 4 6 -0.009041206 -0.002803759 0.009281439 5 1 0.000310532 0.000805008 0.000106665 6 1 0.000944729 0.000300420 -0.001684797 7 6 0.008912258 0.006811546 -0.007065696 8 1 -0.000352587 0.000502094 0.000615979 9 1 -0.000912156 -0.001312798 0.001125094 10 6 0.005776192 -0.004247206 0.006897734 11 6 0.012350379 -0.000419801 0.005156075 12 1 -0.000390827 -0.000768776 -0.000459210 13 1 0.000362131 -0.000349120 0.001489487 14 1 0.001443919 -0.006592665 0.005356925 15 6 -0.005745681 0.003298896 -0.007422016 16 1 0.000440569 -0.000777239 -0.000395519 ------------------------------------------------------------------- Cartesian Forces: Max 0.012450515 RMS 0.004727018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054444873 RMS 0.014796409 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03204 0.03204 0.03204 0.03204 0.04123 Eigenvalues --- 0.04123 0.05420 0.05420 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27581 0.31521 0.31521 Eigenvalues --- 0.35166 0.35166 0.35404 0.35404 0.36381 Eigenvalues --- 0.36381 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63026 0.63026 RFO step: Lambda=-6.76795661D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.726 Iteration 1 RMS(Cart)= 0.35533423 RMS(Int)= 0.01697208 Iteration 2 RMS(Cart)= 0.03311347 RMS(Int)= 0.00134559 Iteration 3 RMS(Cart)= 0.00052529 RMS(Int)= 0.00131931 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00131931 ClnCor: largest displacement from symmetrization is 3.24D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03068 -0.00760 0.00000 -0.01271 -0.01271 2.01797 R2 2.02821 0.00058 0.00000 0.00097 0.00097 2.02918 R3 2.48623 0.00154 0.00000 0.00161 0.00161 2.48784 R4 2.05024 0.00038 0.00000 0.00065 0.00065 2.05089 R5 2.05406 -0.00020 0.00000 -0.00035 -0.00035 2.05371 R6 2.93063 0.00940 0.00000 0.01988 0.01988 2.95051 R7 2.85029 0.02018 0.00000 0.03829 0.03829 2.88858 R8 2.05024 0.00038 0.00000 0.00065 0.00065 2.05089 R9 2.05406 -0.00020 0.00000 -0.00035 -0.00035 2.05371 R10 2.85029 0.02018 0.00000 0.03829 0.03829 2.88858 R11 2.48623 0.00154 0.00000 0.00161 0.00161 2.48784 R12 2.03491 0.00005 0.00000 0.00009 0.00009 2.03499 R13 2.02821 0.00058 0.00000 0.00097 0.00097 2.02918 R14 2.03068 -0.00760 0.00000 -0.01271 -0.01271 2.01797 R15 2.03491 0.00005 0.00000 0.00009 0.00009 2.03499 A1 2.02982 -0.00187 0.00000 -0.00597 -0.00597 2.02385 A2 2.12689 0.00632 0.00000 0.02018 0.02017 2.14706 A3 2.12647 -0.00446 0.00000 -0.01423 -0.01423 2.11223 A4 1.87554 0.00639 0.00000 -0.00600 -0.00743 1.86811 A5 1.91197 -0.01999 0.00000 -0.04177 -0.04577 1.86620 A6 1.91959 -0.00560 0.00000 0.01467 0.01260 1.93219 A7 1.89171 -0.00925 0.00000 -0.02364 -0.02083 1.87089 A8 1.90753 -0.02798 0.00000 -0.09436 -0.09308 1.81446 A9 1.95554 0.05444 0.00000 0.14422 0.14357 2.09912 A10 1.91197 -0.01999 0.00000 -0.04177 -0.04577 1.86620 A11 1.89171 -0.00925 0.00000 -0.02364 -0.02083 1.87089 A12 1.95554 0.05444 0.00000 0.14422 0.14357 2.09912 A13 1.87554 0.00639 0.00000 -0.00600 -0.00743 1.86811 A14 1.91959 -0.00560 0.00000 0.01467 0.01260 1.93219 A15 1.90753 -0.02798 0.00000 -0.09436 -0.09308 1.81446 A16 2.18124 0.03162 0.00000 0.07985 0.07959 2.26084 A17 2.01272 -0.01526 0.00000 -0.03818 -0.03844 1.97428 A18 2.08922 -0.01635 0.00000 -0.04165 -0.04190 2.04732 A19 2.12647 -0.00446 0.00000 -0.01423 -0.01423 2.11223 A20 2.12689 0.00632 0.00000 0.02018 0.02017 2.14706 A21 2.02982 -0.00187 0.00000 -0.00597 -0.00597 2.02385 A22 2.18124 0.03162 0.00000 0.07985 0.07959 2.26084 A23 2.08922 -0.01635 0.00000 -0.04165 -0.04190 2.04732 A24 2.01272 -0.01526 0.00000 -0.03818 -0.03844 1.97428 D1 0.00578 -0.00225 0.00000 -0.01975 -0.01968 -0.01389 D2 -3.13657 0.00309 0.00000 0.02585 0.02578 -3.11079 D3 -3.13884 -0.00328 0.00000 -0.02724 -0.02717 3.11718 D4 0.00199 0.00206 0.00000 0.01836 0.01829 0.02028 D5 3.13250 -0.00759 0.00000 0.00242 0.00346 3.13596 D6 1.09095 0.00108 0.00000 0.04615 0.04659 1.13754 D7 -1.01533 0.00805 0.00000 0.08928 0.08936 -0.92597 D8 1.09095 0.00108 0.00000 0.04615 0.04659 1.13754 D9 -0.95061 0.00976 0.00000 0.08988 0.08973 -0.86088 D10 -3.05688 0.01672 0.00000 0.13301 0.13249 -2.92439 D11 -1.01533 0.00805 0.00000 0.08928 0.08936 -0.92597 D12 -3.05688 0.01672 0.00000 0.13301 0.13249 -2.92439 D13 1.12003 0.02369 0.00000 0.17614 0.17525 1.29529 D14 2.09590 0.01403 0.00000 0.10608 0.10740 2.20331 D15 -1.04496 0.00891 0.00000 0.06226 0.06349 -0.98147 D16 -2.13219 0.00186 0.00000 0.05125 0.05291 -2.07928 D17 1.01013 -0.00326 0.00000 0.00743 0.00900 1.01913 D18 -0.03512 0.00631 0.00000 0.05053 0.04768 0.01256 D19 3.10721 0.00119 0.00000 0.00671 0.00376 3.11097 D20 -0.03512 0.00631 0.00000 0.05053 0.04768 0.01256 D21 3.10721 0.00119 0.00000 0.00671 0.00376 3.11097 D22 2.09590 0.01403 0.00000 0.10608 0.10740 2.20331 D23 -1.04496 0.00891 0.00000 0.06226 0.06349 -0.98147 D24 -2.13219 0.00186 0.00000 0.05125 0.05291 -2.07928 D25 1.01013 -0.00326 0.00000 0.00743 0.00900 1.01913 D26 -3.13884 -0.00328 0.00000 -0.02724 -0.02717 3.11718 D27 0.00578 -0.00225 0.00000 -0.01975 -0.01968 -0.01389 D28 0.00199 0.00206 0.00000 0.01836 0.01829 0.02028 D29 -3.13657 0.00309 0.00000 0.02585 0.02578 -3.11079 Item Value Threshold Converged? Maximum Force 0.054445 0.000015 NO RMS Force 0.014796 0.000010 NO Maximum Displacement 1.037228 0.000060 NO RMS Displacement 0.353048 0.000040 NO Predicted change in Energy=-3.902926D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226394 -1.041801 -2.608578 2 1 0 -1.438529 -1.709904 -1.802992 3 1 0 -1.679423 -1.283765 -3.551582 4 6 0 0.241270 0.565711 -1.232488 5 1 0 1.299002 0.710835 -1.427384 6 1 0 -0.194215 1.551073 -1.089319 7 6 0 0.129484 -0.190542 0.128900 8 1 0 -0.928412 -0.330550 0.326625 9 1 0 0.511857 0.474873 0.898379 10 6 0 0.898052 -1.492821 0.352293 11 6 0 1.711450 -2.135636 -0.459102 12 1 0 0.761656 -1.900205 1.339757 13 1 0 2.201351 -3.039679 -0.149678 14 1 0 1.934217 -1.797990 -1.447384 15 6 0 -0.468032 0.025926 -2.474283 16 1 0 -0.338675 0.652082 -3.340797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067863 0.000000 3 H 1.073796 1.815817 0.000000 4 C 2.575219 2.885415 3.533810 0.000000 5 H 3.293110 3.673572 4.166733 1.085284 0.000000 6 H 3.177504 3.562530 4.037931 1.086777 1.746421 7 C 3.171251 2.915361 4.244199 1.561343 2.145291 8 H 3.034812 2.588069 4.063634 2.145291 3.020331 9 H 4.197685 3.984302 5.262762 2.149899 2.466667 10 C 3.671981 3.186219 4.682662 2.679636 2.860788 11 C 3.801006 3.451036 4.667669 3.171251 3.034812 12 H 4.503171 3.841081 5.501279 3.601109 3.842309 13 H 4.667669 4.213130 5.451293 4.244199 4.063634 14 H 3.451036 3.392584 4.213130 2.915361 2.588069 15 C 1.316506 2.098953 2.084066 1.528572 2.165065 16 H 2.047786 3.025476 2.364220 2.188324 2.519243 6 7 8 9 10 6 H 0.000000 7 C 2.149899 0.000000 8 H 2.466667 1.085284 0.000000 9 H 2.368056 1.086777 1.746421 0.000000 10 C 3.540704 1.528572 2.165065 2.078263 0.000000 11 C 4.197685 2.575219 3.293110 3.177504 1.316506 12 H 4.327288 2.188324 2.519243 2.428623 1.076871 13 H 5.262762 3.533810 4.166733 4.037931 2.084066 14 H 3.984302 2.885415 3.673572 3.562530 2.098953 15 C 2.078263 2.679636 2.860788 3.540704 3.487451 16 H 2.428623 3.601109 3.842309 4.327288 4.446236 11 12 13 14 15 11 C 0.000000 12 H 2.047786 0.000000 13 H 1.073796 2.364220 0.000000 14 H 1.067863 3.025476 1.815817 0.000000 15 C 3.671981 4.446236 4.682662 3.186219 0.000000 16 H 4.503171 5.443573 5.501279 3.841081 1.076871 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.114221 -1.539618 -1.013706 2 1 0 1.586397 -0.600625 -1.202580 3 1 0 1.390011 -2.344572 -1.668709 4 6 0 -0.252330 -0.738768 1.016794 5 1 0 -1.336993 -0.702175 1.019719 6 1 0 0.053793 -1.182806 1.960300 7 6 0 0.252330 0.738768 1.016794 8 1 0 1.336993 0.702175 1.019719 9 1 0 -0.053793 1.182806 1.960300 10 6 0 -0.252330 1.725372 -0.036042 11 6 0 -1.114221 1.539618 -1.013706 12 1 0 0.146437 2.717844 0.088998 13 1 0 -1.390011 2.344572 -1.668709 14 1 0 -1.586397 0.600625 -1.202580 15 6 0 0.252330 -1.725372 -0.036042 16 1 0 -0.146437 -2.717844 0.088998 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3738946 2.3244816 1.9501232 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.2406101398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.682922820 A.U. after 13 cycles Convg = 0.2782D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000925003 0.002089385 0.003255155 2 1 0.001616159 -0.003125651 0.003569511 3 1 -0.000304047 0.000773481 0.000172882 4 6 0.001432726 -0.006715211 0.003425769 5 1 -0.000714233 0.001162404 -0.006369427 6 1 0.003791351 0.002054092 0.004507157 7 6 -0.001193032 -0.000734673 -0.007544507 8 1 0.000829271 -0.004737875 0.004392694 9 1 -0.004009209 0.004717119 -0.000763629 10 6 -0.004501350 0.000545528 -0.004898775 11 6 -0.001115054 0.003817556 0.000010554 12 1 -0.002924127 0.000811734 0.000646976 13 1 0.000260769 0.000571664 0.000570794 14 1 -0.001556857 0.001282501 -0.004588514 15 6 0.004600725 -0.003634219 0.003191163 16 1 0.002861905 0.001122165 0.000422198 ------------------------------------------------------------------- Cartesian Forces: Max 0.007544507 RMS 0.003136268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.020262217 RMS 0.005997698 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.37D-03 DEPred=-3.90D-02 R= 1.89D-01 Trust test= 1.89D-01 RLast= 4.78D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00276 0.00656 0.00716 0.01720 0.01774 Eigenvalues --- 0.03201 0.03204 0.03205 0.03205 0.03312 Eigenvalues --- 0.03728 0.05301 0.05452 0.10481 0.10488 Eigenvalues --- 0.13581 0.14056 0.15961 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16064 0.22003 0.22030 Eigenvalues --- 0.22111 0.27143 0.30276 0.31521 0.35158 Eigenvalues --- 0.35166 0.35401 0.35404 0.36347 0.36381 Eigenvalues --- 0.36401 0.36656 0.36818 0.36818 0.46626 Eigenvalues --- 0.63026 0.63088 RFO step: Lambda=-6.04234791D-03 EMin= 2.75800951D-03 Quartic linear search produced a step of -0.45516. Iteration 1 RMS(Cart)= 0.22847744 RMS(Int)= 0.02643583 Iteration 2 RMS(Cart)= 0.06442247 RMS(Int)= 0.00104087 Iteration 3 RMS(Cart)= 0.00172962 RMS(Int)= 0.00062279 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00062279 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062279 ClnCor: largest displacement from symmetrization is 6.45D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01797 0.00433 0.00579 -0.00577 0.00002 2.01799 R2 2.02918 -0.00020 -0.00044 0.00064 0.00020 2.02938 R3 2.48784 -0.00179 -0.00073 0.00002 -0.00071 2.48713 R4 2.05089 0.00060 -0.00030 0.00157 0.00127 2.05216 R5 2.05371 0.00094 0.00016 0.00113 0.00129 2.05500 R6 2.95051 -0.01264 -0.00905 -0.00640 -0.01545 2.93506 R7 2.88858 -0.01214 -0.01743 0.01535 -0.00208 2.88650 R8 2.05089 0.00060 -0.00030 0.00157 0.00127 2.05216 R9 2.05371 0.00094 0.00016 0.00113 0.00129 2.05500 R10 2.88858 -0.01214 -0.01743 0.01535 -0.00208 2.88650 R11 2.48784 -0.00179 -0.00073 0.00002 -0.00071 2.48713 R12 2.03499 0.00066 -0.00004 0.00108 0.00104 2.03603 R13 2.02918 -0.00020 -0.00044 0.00064 0.00020 2.02938 R14 2.01797 0.00433 0.00579 -0.00577 0.00002 2.01799 R15 2.03499 0.00066 -0.00004 0.00108 0.00104 2.03603 A1 2.02385 0.00119 0.00272 -0.00116 0.00151 2.02536 A2 2.14706 -0.00150 -0.00918 0.01262 0.00340 2.15046 A3 2.11223 0.00032 0.00648 -0.01133 -0.00489 2.10734 A4 1.86811 -0.00371 0.00338 0.00179 0.00589 1.87400 A5 1.86620 0.01242 0.02083 -0.01948 0.00318 1.86938 A6 1.93219 -0.00004 -0.00574 -0.02526 -0.02996 1.90223 A7 1.87089 0.00087 0.00948 -0.01071 -0.00265 1.86824 A8 1.81446 0.01159 0.04237 -0.02815 0.01357 1.82803 A9 2.09912 -0.02026 -0.06535 0.07615 0.01099 2.11011 A10 1.86620 0.01242 0.02083 -0.01948 0.00318 1.86938 A11 1.87089 0.00087 0.00948 -0.01071 -0.00265 1.86824 A12 2.09912 -0.02026 -0.06535 0.07615 0.01099 2.11011 A13 1.86811 -0.00371 0.00338 0.00179 0.00589 1.87400 A14 1.93219 -0.00004 -0.00574 -0.02526 -0.02996 1.90223 A15 1.81446 0.01159 0.04237 -0.02815 0.01357 1.82803 A16 2.26084 -0.01130 -0.03623 0.04542 0.00910 2.26994 A17 1.97428 0.00302 0.01749 -0.02984 -0.01243 1.96185 A18 2.04732 0.00829 0.01907 -0.01493 0.00406 2.05138 A19 2.11223 0.00032 0.00648 -0.01133 -0.00489 2.10734 A20 2.14706 -0.00150 -0.00918 0.01262 0.00340 2.15046 A21 2.02385 0.00119 0.00272 -0.00116 0.00151 2.02536 A22 2.26084 -0.01130 -0.03623 0.04542 0.00910 2.26994 A23 2.04732 0.00829 0.01907 -0.01493 0.00406 2.05138 A24 1.97428 0.00302 0.01749 -0.02984 -0.01243 1.96185 D1 -0.01389 -0.00159 0.00896 -0.01645 -0.00744 -0.02133 D2 -3.11079 -0.00204 -0.01173 -0.03496 -0.04675 3.12564 D3 3.11718 -0.00039 0.01237 -0.00128 0.01114 3.12832 D4 0.02028 -0.00084 -0.00832 -0.01979 -0.02817 -0.00789 D5 3.13596 0.00430 -0.00157 -0.23360 -0.23558 2.90038 D6 1.13754 0.00221 -0.02121 -0.22123 -0.24262 0.89492 D7 -0.92597 -0.00052 -0.04067 -0.22539 -0.26608 -1.19205 D8 1.13754 0.00221 -0.02121 -0.22123 -0.24262 0.89492 D9 -0.86088 0.00012 -0.04084 -0.20886 -0.24965 -1.11053 D10 -2.92439 -0.00261 -0.06030 -0.21302 -0.27312 3.08568 D11 -0.92597 -0.00052 -0.04067 -0.22539 -0.26608 -1.19205 D12 -2.92439 -0.00261 -0.06030 -0.21302 -0.27312 3.08568 D13 1.29529 -0.00534 -0.07977 -0.21717 -0.29659 0.99870 D14 2.20331 -0.00115 -0.04889 -0.06417 -0.11355 2.08976 D15 -0.98147 -0.00059 -0.02890 -0.04607 -0.07553 -1.05699 D16 -2.07928 0.00066 -0.02408 -0.08830 -0.11316 -2.19244 D17 1.01913 0.00123 -0.00409 -0.07019 -0.07514 0.94398 D18 0.01256 -0.00134 -0.02170 -0.07799 -0.09831 -0.08575 D19 3.11097 -0.00077 -0.00171 -0.05989 -0.06030 3.05068 D20 0.01256 -0.00134 -0.02170 -0.07799 -0.09831 -0.08575 D21 3.11097 -0.00077 -0.00171 -0.05989 -0.06030 3.05068 D22 2.20331 -0.00115 -0.04889 -0.06417 -0.11355 2.08976 D23 -0.98147 -0.00059 -0.02890 -0.04607 -0.07553 -1.05699 D24 -2.07928 0.00066 -0.02408 -0.08830 -0.11316 -2.19244 D25 1.01913 0.00123 -0.00409 -0.07019 -0.07514 0.94398 D26 3.11718 -0.00039 0.01237 -0.00128 0.01114 3.12832 D27 -0.01389 -0.00159 0.00896 -0.01645 -0.00744 -0.02133 D28 0.02028 -0.00084 -0.00832 -0.01979 -0.02817 -0.00789 D29 -3.11079 -0.00204 -0.01173 -0.03496 -0.04675 3.12564 Item Value Threshold Converged? Maximum Force 0.020262 0.000015 NO RMS Force 0.005998 0.000010 NO Maximum Displacement 0.973803 0.000060 NO RMS Displacement 0.285416 0.000040 NO Predicted change in Energy=-5.901955D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907249 -1.185381 -2.599194 2 1 0 -0.923214 -1.928020 -1.832000 3 1 0 -1.308405 -1.481362 -3.550369 4 6 0 0.177020 0.669853 -1.172514 5 1 0 1.201416 0.962151 -1.383406 6 1 0 -0.397743 1.581718 -1.028569 7 6 0 0.186871 -0.081371 0.186858 8 1 0 -0.844555 -0.155185 0.518541 9 1 0 0.711899 0.552562 0.897522 10 6 0 0.851587 -1.449969 0.321979 11 6 0 1.399626 -2.219594 -0.594282 12 1 0 0.857411 -1.805054 1.339188 13 1 0 1.840618 -3.161766 -0.327632 14 1 0 1.431250 -1.963643 -1.630546 15 6 0 -0.422925 0.025299 -2.420625 16 1 0 -0.438948 0.697370 -3.262585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067874 0.000000 3 H 1.073902 1.816774 0.000000 4 C 2.579332 2.897306 3.533895 0.000000 5 H 3.245999 3.615022 4.118943 1.085956 0.000000 6 H 3.222312 3.638665 4.070779 1.087460 1.751309 7 C 3.190302 2.952658 4.261771 1.553167 2.141021 8 H 3.284129 2.945195 4.304641 2.141021 3.008628 9 H 4.227187 4.034498 5.291712 2.141239 2.368549 10 C 3.420053 2.831621 4.434144 2.679962 2.974733 11 C 3.226599 2.648122 4.076380 3.190302 3.284129 12 H 4.359917 3.638981 5.357547 3.591204 3.897215 13 H 4.076380 3.379944 4.808965 4.261771 4.304641 14 H 2.648122 2.363335 3.379944 2.952658 2.945195 15 C 1.316132 2.100529 2.080968 1.527470 2.142895 16 H 2.050402 3.028822 2.363399 2.179122 2.508430 6 7 8 9 10 6 H 0.000000 7 C 2.141239 0.000000 8 H 2.368549 1.085956 0.000000 9 H 2.449550 1.087460 1.751309 0.000000 10 C 3.546256 1.527470 2.142895 2.088275 0.000000 11 C 4.227187 2.579332 3.245999 3.222312 1.316132 12 H 4.318786 2.179122 2.508430 2.403039 1.077421 13 H 5.291712 3.533895 4.118943 4.070779 2.080968 14 H 4.034498 2.897306 3.615022 3.638665 2.100529 15 C 2.088275 2.679962 2.974733 3.546256 3.364917 16 H 2.403039 3.591204 3.897215 4.318786 4.373288 11 12 13 14 15 11 C 0.000000 12 H 2.050402 0.000000 13 H 1.073902 2.363399 0.000000 14 H 1.067874 3.028822 1.816774 0.000000 15 C 3.420053 4.373288 4.434144 2.831621 0.000000 16 H 4.359917 5.396202 5.357547 3.638981 1.077421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.813236 -1.393335 -1.147235 2 1 0 1.109770 -0.405892 -1.425403 3 1 0 1.036430 -2.169643 -1.854905 4 6 0 -0.201372 -0.750021 1.135235 5 1 0 -1.279332 -0.791373 1.260110 6 1 0 0.245341 -1.199950 2.018739 7 6 0 0.201372 0.750021 1.135235 8 1 0 1.279332 0.791373 1.260110 9 1 0 -0.245341 1.199950 2.018739 10 6 0 -0.201372 1.670364 -0.015387 11 6 0 -0.813236 1.393335 -1.147235 12 1 0 0.069982 2.697193 0.165787 13 1 0 -1.036430 2.169643 -1.854905 14 1 0 -1.109770 0.405892 -1.425403 15 6 0 0.201372 -1.670364 -0.015387 16 1 0 -0.069982 -2.697193 0.165787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9565079 2.7828917 2.0240616 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0853630971 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.680119986 A.U. after 12 cycles Convg = 0.8672D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002711126 0.001090097 0.001352026 2 1 -0.000917117 -0.000171047 0.002439957 3 1 -0.000212960 0.000582475 -0.000339553 4 6 0.003623886 -0.007686184 -0.002049290 5 1 -0.000566862 0.001492301 -0.004589326 6 1 0.004142004 0.001944575 0.003199039 7 6 -0.003183843 -0.005990752 -0.005512132 8 1 0.000617423 -0.003063774 0.003720522 9 1 -0.004318298 0.003534815 -0.000169707 10 6 -0.003571876 0.002156981 -0.001848511 11 6 0.002616339 0.001855984 0.000276743 12 1 -0.000525108 0.001134139 0.000809863 13 1 0.000193183 0.000032211 0.000679388 14 1 0.000857658 0.002019098 -0.001418245 15 6 0.003510322 -0.000243845 0.002906206 16 1 0.000446376 0.001312924 0.000543019 ------------------------------------------------------------------- Cartesian Forces: Max 0.007686184 RMS 0.002676496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007019181 RMS 0.002792172 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 2.80D-03 DEPred=-5.90D-03 R=-4.75D-01 Trust test=-4.75D-01 RLast= 8.51D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00364 0.00656 0.00852 0.01727 0.01843 Eigenvalues --- 0.03202 0.03204 0.03205 0.03257 0.03285 Eigenvalues --- 0.03882 0.05275 0.05350 0.10578 0.10580 Eigenvalues --- 0.13423 0.13620 0.15888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16008 0.21915 0.22000 Eigenvalues --- 0.22142 0.22734 0.27551 0.31093 0.31521 Eigenvalues --- 0.35166 0.35178 0.35404 0.35405 0.36378 Eigenvalues --- 0.36381 0.36640 0.36656 0.36818 0.36823 Eigenvalues --- 0.63026 0.63034 RFO step: Lambda=-9.92246576D-03 EMin= 3.63574620D-03 Quartic linear search produced a step of -0.69521. Maximum step size ( 0.150) exceeded in Quadratic search. -- Step size scaled by 0.605 Iteration 1 RMS(Cart)= 0.22939044 RMS(Int)= 0.02787159 Iteration 2 RMS(Cart)= 0.06434994 RMS(Int)= 0.00071212 Iteration 3 RMS(Cart)= 0.00139463 RMS(Int)= 0.00023450 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00023450 ClnCor: largest displacement from symmetrization is 3.22D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01799 0.00189 -0.00001 0.00786 0.00785 2.02584 R2 2.02938 0.00022 -0.00014 -0.00012 -0.00026 2.02912 R3 2.48713 -0.00044 0.00049 -0.00159 -0.00110 2.48603 R4 2.05216 0.00076 -0.00088 0.00137 0.00049 2.05265 R5 2.05500 -0.00014 -0.00090 0.00104 0.00014 2.05514 R6 2.93506 -0.00389 0.01074 -0.02577 -0.01503 2.92003 R7 2.88650 -0.00677 0.00145 -0.02686 -0.02542 2.86108 R8 2.05216 0.00076 -0.00088 0.00137 0.00049 2.05265 R9 2.05500 -0.00014 -0.00090 0.00104 0.00014 2.05514 R10 2.88650 -0.00677 0.00145 -0.02686 -0.02542 2.86108 R11 2.48713 -0.00044 0.00049 -0.00159 -0.00110 2.48603 R12 2.03603 0.00039 -0.00072 0.00111 0.00039 2.03642 R13 2.02938 0.00022 -0.00014 -0.00012 -0.00026 2.02912 R14 2.01799 0.00189 -0.00001 0.00786 0.00785 2.02584 R15 2.03603 0.00039 -0.00072 0.00111 0.00039 2.03642 A1 2.02536 0.00111 -0.00105 0.00585 0.00481 2.03017 A2 2.15046 -0.00098 -0.00236 -0.00784 -0.01019 2.14027 A3 2.10734 -0.00012 0.00340 0.00198 0.00540 2.11273 A4 1.87400 -0.00234 -0.00410 -0.00789 -0.01239 1.86162 A5 1.86938 0.00491 -0.00221 0.04340 0.04131 1.91069 A6 1.90223 0.00146 0.02083 -0.01018 0.01109 1.91332 A7 1.86824 0.00043 0.00184 -0.00179 0.00028 1.86851 A8 1.82803 0.00259 -0.00943 0.04265 0.03282 1.86085 A9 2.11011 -0.00702 -0.00764 -0.06292 -0.07031 2.03980 A10 1.86938 0.00491 -0.00221 0.04340 0.04131 1.91069 A11 1.86824 0.00043 0.00184 -0.00179 0.00028 1.86851 A12 2.11011 -0.00702 -0.00764 -0.06292 -0.07031 2.03980 A13 1.87400 -0.00234 -0.00410 -0.00789 -0.01239 1.86162 A14 1.90223 0.00146 0.02083 -0.01018 0.01109 1.91332 A15 1.82803 0.00259 -0.00943 0.04265 0.03282 1.86085 A16 2.26994 -0.00324 -0.00633 -0.03382 -0.04020 2.22975 A17 1.96185 0.00017 0.00864 0.00706 0.01566 1.97750 A18 2.05138 0.00306 -0.00282 0.02673 0.02385 2.07523 A19 2.10734 -0.00012 0.00340 0.00198 0.00540 2.11273 A20 2.15046 -0.00098 -0.00236 -0.00784 -0.01019 2.14027 A21 2.02536 0.00111 -0.00105 0.00585 0.00481 2.03017 A22 2.26994 -0.00324 -0.00633 -0.03382 -0.04020 2.22975 A23 2.05138 0.00306 -0.00282 0.02673 0.02385 2.07523 A24 1.96185 0.00017 0.00864 0.00706 0.01566 1.97750 D1 -0.02133 0.00020 0.00517 -0.01389 -0.00885 -0.03018 D2 3.12564 0.00229 0.03250 -0.00372 0.02891 -3.12864 D3 3.12832 -0.00128 -0.00775 -0.01268 -0.02055 3.10778 D4 -0.00789 0.00080 0.01958 -0.00251 0.01720 0.00932 D5 2.90038 0.00254 0.16378 0.09595 0.26016 -3.12265 D6 0.89492 0.00268 0.16867 0.08502 0.25404 1.14897 D7 -1.19205 0.00365 0.18498 0.07231 0.25716 -0.93490 D8 0.89492 0.00268 0.16867 0.08502 0.25404 1.14897 D9 -1.11053 0.00281 0.17356 0.07410 0.24793 -0.86260 D10 3.08568 0.00379 0.18988 0.06138 0.25104 -2.94646 D11 -1.19205 0.00365 0.18498 0.07231 0.25716 -0.93490 D12 3.08568 0.00379 0.18988 0.06138 0.25104 -2.94646 D13 0.99870 0.00476 0.20619 0.04867 0.25416 1.25286 D14 2.08976 0.00407 0.07894 0.02657 0.10541 2.19517 D15 -1.05699 0.00208 0.05251 0.01687 0.06946 -0.98753 D16 -2.19244 0.00333 0.07867 0.03426 0.11322 -2.07923 D17 0.94398 0.00134 0.05224 0.02456 0.07727 1.02125 D18 -0.08575 0.00147 0.06835 0.02659 0.09449 0.00874 D19 3.05068 -0.00052 0.04192 0.01690 0.05854 3.10921 D20 -0.08575 0.00147 0.06835 0.02659 0.09449 0.00874 D21 3.05068 -0.00052 0.04192 0.01690 0.05854 3.10921 D22 2.08976 0.00407 0.07894 0.02657 0.10541 2.19517 D23 -1.05699 0.00208 0.05251 0.01687 0.06946 -0.98753 D24 -2.19244 0.00333 0.07867 0.03426 0.11322 -2.07923 D25 0.94398 0.00134 0.05224 0.02456 0.07727 1.02125 D26 3.12832 -0.00128 -0.00775 -0.01268 -0.02055 3.10778 D27 -0.02133 0.00020 0.00517 -0.01389 -0.00885 -0.03018 D28 -0.00789 0.00080 0.01958 -0.00251 0.01720 0.00932 D29 3.12564 0.00229 0.03250 -0.00372 0.02891 -3.12864 Item Value Threshold Converged? Maximum Force 0.007019 0.000015 NO RMS Force 0.002792 0.000010 NO Maximum Displacement 0.756015 0.000060 NO RMS Displacement 0.260148 0.000040 NO Predicted change in Energy=-6.850629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138714 -1.106569 -2.480150 2 1 0 -1.323280 -1.724088 -1.623500 3 1 0 -1.594314 -1.420488 -3.400397 4 6 0 0.274671 0.582247 -1.210411 5 1 0 1.333766 0.716152 -1.411035 6 1 0 -0.146277 1.576571 -1.080589 7 6 0 0.094721 -0.164732 0.130235 8 1 0 -0.963828 -0.315607 0.321477 9 1 0 0.462501 0.493428 0.914004 10 6 0 0.831875 -1.477942 0.286246 11 6 0 1.623601 -2.065644 -0.584641 12 1 0 0.691481 -1.933413 1.252743 13 1 0 2.118993 -2.988482 -0.348147 14 1 0 1.814963 -1.659305 -1.558045 15 6 0 -0.400893 -0.018810 -2.424743 16 1 0 -0.264606 0.564286 -3.320681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072028 0.000000 3 H 1.073765 1.822909 0.000000 4 C 2.542044 2.836066 3.507149 0.000000 5 H 3.252456 3.613835 4.134784 1.086215 0.000000 6 H 3.184798 3.546046 4.057177 1.087535 1.743571 7 C 3.036861 2.741879 4.110368 1.545215 2.164879 8 H 2.916388 2.428160 3.933271 2.164879 3.056969 9 H 4.079726 3.813833 5.148556 2.134551 2.492893 10 C 3.416736 2.890054 4.413732 2.606690 2.818990 11 C 3.484704 3.143247 4.324313 3.036861 2.916388 12 H 4.238841 3.517933 5.209574 3.545335 3.811618 13 H 4.324313 3.882584 5.056034 4.110368 3.933271 14 H 3.143247 3.139594 3.882584 2.741879 2.428160 15 C 1.315549 2.097799 2.083473 1.514020 2.139349 16 H 2.064537 3.039386 2.390357 2.178160 2.494915 6 7 8 9 10 6 H 0.000000 7 C 2.134551 0.000000 8 H 2.492893 1.086215 0.000000 9 H 2.349938 1.087535 1.743571 0.000000 10 C 3.486412 1.514020 2.139349 2.101623 0.000000 11 C 4.079726 2.542044 3.252456 3.184798 1.315549 12 H 4.297239 2.178160 2.494915 2.461043 1.077627 13 H 5.148556 3.507149 4.134784 4.057177 2.083473 14 H 3.813833 2.836066 3.613835 3.546046 2.097799 15 C 2.101623 2.606690 2.818990 3.486412 3.316360 16 H 2.461043 3.545335 3.811618 4.297239 4.287527 11 12 13 14 15 11 C 0.000000 12 H 2.064537 0.000000 13 H 1.073765 2.390357 0.000000 14 H 1.072028 3.039386 1.822909 0.000000 15 C 3.416736 4.287527 4.413732 2.890054 0.000000 16 H 4.238841 5.298000 5.209574 3.517933 1.077627 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.110785 -1.342367 -1.012921 2 1 0 1.527478 -0.362039 -1.133622 3 1 0 1.429085 -2.085327 -1.719793 4 6 0 -0.258549 -0.728062 1.038796 5 1 0 -1.344720 -0.726632 1.029097 6 1 0 0.044281 -1.174134 1.983278 7 6 0 0.258549 0.728062 1.038796 8 1 0 1.344720 0.726632 1.029097 9 1 0 -0.044281 1.174134 1.983278 10 6 0 -0.258549 1.637899 -0.055307 11 6 0 -1.110785 1.342367 -1.012921 12 1 0 0.113692 2.646559 0.017637 13 1 0 -1.429085 2.085327 -1.719793 14 1 0 -1.527478 0.362039 -1.133622 15 6 0 0.258549 -1.637899 -0.055307 16 1 0 -0.113692 -2.646559 0.017637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2211975 2.6231727 2.1571036 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.5334645223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687302186 A.U. after 12 cycles Convg = 0.8270D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001249222 0.000895169 0.000942302 2 1 0.001151316 -0.000565177 -0.000188381 3 1 0.000011783 -0.000083962 0.000188862 4 6 -0.003153146 -0.002598704 0.003365187 5 1 -0.000233724 -0.000292066 -0.000360461 6 1 0.001818350 0.001246479 -0.000115847 7 6 0.003184504 0.001624059 -0.003904029 8 1 0.000257550 -0.000448478 -0.000048956 9 1 -0.001873698 0.000473791 0.001066914 10 6 -0.000354804 -0.000131375 0.001641902 11 6 0.001177505 0.001333858 0.000290036 12 1 -0.000390722 -0.001183073 -0.000706556 13 1 -0.000012772 0.000114686 -0.000171876 14 1 -0.001116531 -0.000515981 -0.000409347 15 6 0.000316010 0.001337143 -0.000975283 16 1 0.000467600 -0.001206368 -0.000614469 ------------------------------------------------------------------- Cartesian Forces: Max 0.003904029 RMS 0.001338953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002659267 RMS 0.000864203 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 DE= -4.38D-03 DEPred=-6.85D-03 R= 6.39D-01 SS= 1.41D+00 RLast= 1.67D-01 DXNew= 2.5227D-01 5.0214D-01 Trust test= 6.39D-01 RLast= 1.67D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00362 0.00656 0.00865 0.01737 0.01885 Eigenvalues --- 0.03204 0.03205 0.03211 0.03365 0.03606 Eigenvalues --- 0.04042 0.05328 0.05474 0.09956 0.10003 Eigenvalues --- 0.13277 0.13927 0.15901 0.15993 0.16000 Eigenvalues --- 0.16000 0.16026 0.16046 0.21850 0.22002 Eigenvalues --- 0.22038 0.25566 0.27801 0.31521 0.33848 Eigenvalues --- 0.35166 0.35169 0.35396 0.35404 0.36378 Eigenvalues --- 0.36381 0.36656 0.36817 0.36818 0.37264 Eigenvalues --- 0.63026 0.63059 RFO step: Lambda=-1.00514648D-03 EMin= 3.61750507D-03 Quartic linear search produced a step of 0.07840. Iteration 1 RMS(Cart)= 0.06940233 RMS(Int)= 0.00170985 Iteration 2 RMS(Cart)= 0.00243961 RMS(Int)= 0.00008803 Iteration 3 RMS(Cart)= 0.00000240 RMS(Int)= 0.00008802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008802 ClnCor: largest displacement from symmetrization is 1.43D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02584 -0.00002 0.00062 -0.00054 0.00008 2.02592 R2 2.02912 -0.00014 0.00000 -0.00057 -0.00057 2.02855 R3 2.48603 -0.00019 -0.00014 -0.00010 -0.00024 2.48579 R4 2.05265 -0.00020 0.00014 -0.00123 -0.00109 2.05156 R5 2.05514 0.00042 0.00011 0.00103 0.00115 2.05629 R6 2.92003 -0.00266 -0.00239 -0.00495 -0.00734 2.91270 R7 2.86108 0.00006 -0.00216 0.00295 0.00080 2.86188 R8 2.05265 -0.00020 0.00014 -0.00123 -0.00109 2.05156 R9 2.05514 0.00042 0.00011 0.00103 0.00115 2.05629 R10 2.86108 0.00006 -0.00216 0.00295 0.00080 2.86188 R11 2.48603 -0.00019 -0.00014 -0.00010 -0.00024 2.48579 R12 2.03642 -0.00008 0.00011 -0.00065 -0.00054 2.03588 R13 2.02912 -0.00014 0.00000 -0.00057 -0.00057 2.02855 R14 2.02584 -0.00002 0.00062 -0.00054 0.00008 2.02592 R15 2.03642 -0.00008 0.00011 -0.00065 -0.00054 2.03588 A1 2.03017 0.00003 0.00050 -0.00103 -0.00072 2.02945 A2 2.14027 -0.00035 -0.00053 -0.00283 -0.00355 2.13672 A3 2.11273 0.00033 0.00004 0.00396 0.00381 2.11654 A4 1.86162 -0.00079 -0.00051 -0.00611 -0.00657 1.85505 A5 1.91069 0.00032 0.00349 -0.01076 -0.00745 1.90324 A6 1.91332 0.00034 -0.00148 -0.00131 -0.00294 1.91038 A7 1.86851 0.00112 -0.00019 0.01738 0.01729 1.88580 A8 1.86085 0.00072 0.00364 0.01108 0.01477 1.87562 A9 2.03980 -0.00164 -0.00465 -0.00903 -0.01376 2.02604 A10 1.91069 0.00032 0.00349 -0.01076 -0.00745 1.90324 A11 1.86851 0.00112 -0.00019 0.01738 0.01729 1.88580 A12 2.03980 -0.00164 -0.00465 -0.00903 -0.01376 2.02604 A13 1.86162 -0.00079 -0.00051 -0.00611 -0.00657 1.85505 A14 1.91332 0.00034 -0.00148 -0.00131 -0.00294 1.91038 A15 1.86085 0.00072 0.00364 0.01108 0.01477 1.87562 A16 2.22975 -0.00247 -0.00244 -0.01382 -0.01635 2.21340 A17 1.97750 0.00209 0.00025 0.01640 0.01656 1.99406 A18 2.07523 0.00039 0.00219 -0.00169 0.00040 2.07564 A19 2.11273 0.00033 0.00004 0.00396 0.00381 2.11654 A20 2.14027 -0.00035 -0.00053 -0.00283 -0.00355 2.13672 A21 2.03017 0.00003 0.00050 -0.00103 -0.00072 2.02945 A22 2.22975 -0.00247 -0.00244 -0.01382 -0.01635 2.21340 A23 2.07523 0.00039 0.00219 -0.00169 0.00040 2.07564 A24 1.97750 0.00209 0.00025 0.01640 0.01656 1.99406 D1 -0.03018 -0.00093 -0.00128 -0.01885 -0.02018 -0.05035 D2 -3.12864 -0.00126 -0.00140 -0.04659 -0.04793 3.10662 D3 3.10778 0.00018 -0.00074 0.01859 0.01779 3.12557 D4 0.00932 -0.00015 -0.00086 -0.00915 -0.00996 -0.00064 D5 -3.12265 0.00071 0.00193 0.12622 0.12810 -2.99455 D6 1.14897 0.00088 0.00090 0.12953 0.13041 1.27938 D7 -0.93490 0.00016 -0.00070 0.10788 0.10717 -0.82772 D8 1.14897 0.00088 0.00090 0.12953 0.13041 1.27938 D9 -0.86260 0.00105 -0.00013 0.13284 0.13272 -0.72988 D10 -2.94646 0.00033 -0.00173 0.11119 0.10949 -2.83698 D11 -0.93490 0.00016 -0.00070 0.10788 0.10717 -0.82772 D12 -2.94646 0.00033 -0.00173 0.11119 0.10949 -2.83698 D13 1.25286 -0.00040 -0.00333 0.08955 0.08625 1.33911 D14 2.19517 -0.00014 -0.00064 -0.02267 -0.02328 2.17189 D15 -0.98753 0.00015 -0.00048 0.00344 0.00307 -0.98446 D16 -2.07923 -0.00052 0.00000 -0.02456 -0.02457 -2.10380 D17 1.02125 -0.00023 0.00017 0.00155 0.00177 1.02303 D18 0.00874 0.00043 -0.00030 0.00044 0.00002 0.00875 D19 3.10921 0.00072 -0.00014 0.02655 0.02637 3.13558 D20 0.00874 0.00043 -0.00030 0.00044 0.00002 0.00875 D21 3.10921 0.00072 -0.00014 0.02655 0.02637 3.13558 D22 2.19517 -0.00014 -0.00064 -0.02267 -0.02328 2.17189 D23 -0.98753 0.00015 -0.00048 0.00344 0.00307 -0.98446 D24 -2.07923 -0.00052 0.00000 -0.02456 -0.02457 -2.10380 D25 1.02125 -0.00023 0.00017 0.00155 0.00177 1.02303 D26 3.10778 0.00018 -0.00074 0.01859 0.01779 3.12557 D27 -0.03018 -0.00093 -0.00128 -0.01885 -0.02018 -0.05035 D28 0.00932 -0.00015 -0.00086 -0.00915 -0.00996 -0.00064 D29 -3.12864 -0.00126 -0.00140 -0.04659 -0.04793 3.10662 Item Value Threshold Converged? Maximum Force 0.002659 0.000015 NO RMS Force 0.000864 0.000010 NO Maximum Displacement 0.188084 0.000060 NO RMS Displacement 0.069291 0.000040 NO Predicted change in Energy=-5.981825D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.199496 -1.069594 -2.453321 2 1 0 -1.383156 -1.671323 -1.585263 3 1 0 -1.670290 -1.391223 -3.362842 4 6 0 0.296330 0.558011 -1.218429 5 1 0 1.361802 0.616622 -1.418289 6 1 0 -0.047603 1.582819 -1.093804 7 6 0 0.074508 -0.185442 0.113404 8 1 0 -0.986721 -0.375935 0.240352 9 1 0 0.364036 0.480701 0.923637 10 6 0 0.843763 -1.477862 0.290685 11 6 0 1.681736 -2.020329 -0.565976 12 1 0 0.671376 -1.969653 1.233599 13 1 0 2.192385 -2.937433 -0.341300 14 1 0 1.871104 -1.596004 -1.532113 15 6 0 -0.412888 -0.015596 -2.427361 16 1 0 -0.242227 0.529849 -3.340612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072069 0.000000 3 H 1.073462 1.822275 0.000000 4 C 2.532104 2.815168 3.502230 0.000000 5 H 3.236489 3.577341 4.123871 1.085638 0.000000 6 H 3.195378 3.551714 4.077569 1.088141 1.739324 7 C 2.998814 2.686651 4.072163 1.541333 2.155578 8 H 2.789679 2.273337 3.805402 2.155578 3.041680 9 H 4.031364 3.738779 5.100636 2.144530 2.549241 10 C 3.445455 2.918181 4.435789 2.592660 2.752421 11 C 3.573159 3.248741 4.410704 2.998814 2.789679 12 H 4.231270 3.500870 5.190882 3.541495 3.768026 13 H 4.410704 3.991864 5.142056 4.072163 3.805402 14 H 3.248741 3.255566 3.991864 2.686651 2.273337 15 C 1.315423 2.095705 2.085314 1.514441 2.137159 16 H 2.064429 3.037783 2.393820 2.189634 2.505147 6 7 8 9 10 6 H 0.000000 7 C 2.144530 0.000000 8 H 2.549241 1.085638 0.000000 9 H 2.335419 1.088141 1.739324 0.000000 10 C 3.475501 1.514441 2.137159 2.113466 0.000000 11 C 4.031364 2.532104 3.236489 3.195378 1.315423 12 H 4.307411 2.189634 2.505147 2.488929 1.077341 13 H 5.100636 3.502230 4.123871 4.077569 2.085314 14 H 3.738779 2.815168 3.577341 3.551714 2.095705 15 C 2.113466 2.592660 2.752421 3.475501 3.332441 16 H 2.488929 3.541495 3.768026 4.307411 4.289125 11 12 13 14 15 11 C 0.000000 12 H 2.064429 0.000000 13 H 1.073462 2.393820 0.000000 14 H 1.072069 3.037783 1.822275 0.000000 15 C 3.445455 4.289125 4.435789 2.918181 0.000000 16 H 4.231270 5.292031 5.190882 3.500870 1.077341 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.174914 -1.345899 -0.970938 2 1 0 1.587143 -0.361461 -1.072333 3 1 0 1.513644 -2.078236 -1.678939 4 6 0 -0.275308 -0.719814 1.008058 5 1 0 -1.357771 -0.685137 0.932681 6 1 0 -0.050866 -1.166601 1.974525 7 6 0 0.275308 0.719814 1.008058 8 1 0 1.357771 0.685137 0.932681 9 1 0 0.050866 1.166601 1.974525 10 6 0 -0.275308 1.643319 -0.058474 11 6 0 -1.174914 1.345899 -0.970938 12 1 0 0.124988 2.643062 -0.027808 13 1 0 -1.513644 2.078236 -1.678939 14 1 0 -1.587143 0.361461 -1.072333 15 6 0 0.275308 -1.643319 -0.058474 16 1 0 -0.124988 -2.643062 -0.027808 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3425615 2.5565824 2.1736861 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7432396998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687578545 A.U. after 11 cycles Convg = 0.3845D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000990036 -0.001230386 -0.000352465 2 1 -0.000670376 0.000124230 -0.000201282 3 1 -0.000288334 0.000212053 0.000071001 4 6 -0.000208141 -0.000071672 0.001750939 5 1 0.000040242 0.000864725 -0.000865504 6 1 0.000388871 -0.000296581 -0.000158742 7 6 0.000163670 0.001453865 -0.000986781 8 1 -0.000059197 -0.000275559 0.001191230 9 1 -0.000369328 -0.000310839 -0.000177076 10 6 -0.000790495 -0.000374931 0.000034195 11 6 -0.000918280 -0.000999836 -0.000880534 12 1 0.000367866 0.000551445 0.000111894 13 1 0.000275501 0.000186793 0.000149505 14 1 0.000668676 -0.000071397 0.000230491 15 6 0.000806775 -0.000131069 -0.000313942 16 1 -0.000397485 0.000369158 0.000397070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001750939 RMS 0.000624246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001292570 RMS 0.000546338 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 4 5 DE= -2.76D-04 DEPred=-5.98D-04 R= 4.62D-01 Trust test= 4.62D-01 RLast= 3.68D-01 DXMaxT set to 2.52D-01 ITU= 0 1 -1 0 0 Eigenvalues --- 0.00445 0.00656 0.01123 0.01726 0.01878 Eigenvalues --- 0.03204 0.03208 0.03210 0.03544 0.03684 Eigenvalues --- 0.03862 0.05312 0.05418 0.09766 0.09896 Eigenvalues --- 0.13198 0.13984 0.15871 0.15999 0.16000 Eigenvalues --- 0.16000 0.16024 0.16367 0.22000 0.22004 Eigenvalues --- 0.22339 0.25068 0.26699 0.31521 0.33357 Eigenvalues --- 0.35166 0.35226 0.35404 0.35408 0.36381 Eigenvalues --- 0.36392 0.36656 0.36816 0.36818 0.37101 Eigenvalues --- 0.63026 0.63208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.19520735D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.66479 0.33521 Iteration 1 RMS(Cart)= 0.03526928 RMS(Int)= 0.00034450 Iteration 2 RMS(Cart)= 0.00055784 RMS(Int)= 0.00001989 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00001989 ClnCor: largest displacement from symmetrization is 2.49D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02592 -0.00012 -0.00003 -0.00024 -0.00026 2.02565 R2 2.02855 0.00000 0.00019 -0.00012 0.00007 2.02862 R3 2.48579 0.00071 0.00008 0.00062 0.00070 2.48649 R4 2.05156 0.00025 0.00037 0.00035 0.00071 2.05227 R5 2.05629 -0.00042 -0.00038 -0.00028 -0.00067 2.05562 R6 2.91270 -0.00026 0.00246 -0.00551 -0.00305 2.90965 R7 2.86188 0.00036 -0.00027 0.00048 0.00022 2.86210 R8 2.05156 0.00025 0.00037 0.00035 0.00071 2.05227 R9 2.05629 -0.00042 -0.00038 -0.00028 -0.00067 2.05562 R10 2.86188 0.00036 -0.00027 0.00048 0.00022 2.86210 R11 2.48579 0.00071 0.00008 0.00062 0.00070 2.48649 R12 2.03588 -0.00021 0.00018 -0.00044 -0.00026 2.03562 R13 2.02855 0.00000 0.00019 -0.00012 0.00007 2.02862 R14 2.02592 -0.00012 -0.00003 -0.00024 -0.00026 2.02565 R15 2.03588 -0.00021 0.00018 -0.00044 -0.00026 2.03562 A1 2.02945 -0.00029 0.00024 -0.00088 -0.00061 2.02884 A2 2.13672 0.00060 0.00119 0.00152 0.00274 2.13945 A3 2.11654 -0.00029 -0.00128 -0.00054 -0.00179 2.11476 A4 1.85505 -0.00027 0.00220 -0.00862 -0.00644 1.84861 A5 1.90324 0.00092 0.00250 0.00484 0.00739 1.91063 A6 1.91038 -0.00121 0.00099 -0.00779 -0.00678 1.90360 A7 1.88580 -0.00052 -0.00580 0.00388 -0.00193 1.88387 A8 1.87562 0.00015 -0.00495 0.00534 0.00037 1.87599 A9 2.02604 0.00084 0.00461 0.00150 0.00613 2.03217 A10 1.90324 0.00092 0.00250 0.00484 0.00739 1.91063 A11 1.88580 -0.00052 -0.00580 0.00388 -0.00193 1.88387 A12 2.02604 0.00084 0.00461 0.00150 0.00613 2.03217 A13 1.85505 -0.00027 0.00220 -0.00862 -0.00644 1.84861 A14 1.91038 -0.00121 0.00099 -0.00779 -0.00678 1.90360 A15 1.87562 0.00015 -0.00495 0.00534 0.00037 1.87599 A16 2.21340 0.00129 0.00548 -0.00050 0.00500 2.21840 A17 1.99406 -0.00085 -0.00555 0.00141 -0.00412 1.98994 A18 2.07564 -0.00044 -0.00014 -0.00089 -0.00100 2.07463 A19 2.11654 -0.00029 -0.00128 -0.00054 -0.00179 2.11476 A20 2.13672 0.00060 0.00119 0.00152 0.00274 2.13945 A21 2.02945 -0.00029 0.00024 -0.00088 -0.00061 2.02884 A22 2.21340 0.00129 0.00548 -0.00050 0.00500 2.21840 A23 2.07564 -0.00044 -0.00014 -0.00089 -0.00100 2.07463 A24 1.99406 -0.00085 -0.00555 0.00141 -0.00412 1.98994 D1 -0.05035 0.00042 0.00676 -0.00246 0.00432 -0.04603 D2 3.10662 0.00053 0.01607 -0.00372 0.01233 3.11895 D3 3.12557 -0.00037 -0.00596 -0.00595 -0.01190 3.11367 D4 -0.00064 -0.00027 0.00334 -0.00722 -0.00390 -0.00454 D5 -2.99455 -0.00026 -0.04294 0.00232 -0.04062 -3.03517 D6 1.27938 -0.00013 -0.04371 0.00789 -0.03582 1.24355 D7 -0.82772 -0.00049 -0.03593 -0.00302 -0.03895 -0.86667 D8 1.27938 -0.00013 -0.04371 0.00789 -0.03582 1.24355 D9 -0.72988 -0.00001 -0.04449 0.01346 -0.03103 -0.76091 D10 -2.83698 -0.00036 -0.03670 0.00255 -0.03416 -2.87114 D11 -0.82772 -0.00049 -0.03593 -0.00302 -0.03895 -0.86667 D12 -2.83698 -0.00036 -0.03670 0.00255 -0.03416 -2.87114 D13 1.33911 -0.00072 -0.02891 -0.00837 -0.03729 1.30182 D14 2.17189 0.00040 0.00780 -0.01141 -0.00363 2.16827 D15 -0.98446 0.00030 -0.00103 -0.01021 -0.01128 -0.99574 D16 -2.10380 -0.00047 0.00824 -0.02269 -0.01444 -2.11824 D17 1.02303 -0.00057 -0.00059 -0.02149 -0.02209 1.00094 D18 0.00875 -0.00048 -0.00001 -0.01260 -0.01258 -0.00382 D19 3.13558 -0.00058 -0.00884 -0.01140 -0.02023 3.11535 D20 0.00875 -0.00048 -0.00001 -0.01260 -0.01258 -0.00382 D21 3.13558 -0.00058 -0.00884 -0.01140 -0.02023 3.11535 D22 2.17189 0.00040 0.00780 -0.01141 -0.00363 2.16827 D23 -0.98446 0.00030 -0.00103 -0.01021 -0.01128 -0.99574 D24 -2.10380 -0.00047 0.00824 -0.02269 -0.01444 -2.11824 D25 1.02303 -0.00057 -0.00059 -0.02149 -0.02209 1.00094 D26 3.12557 -0.00037 -0.00596 -0.00595 -0.01190 3.11367 D27 -0.05035 0.00042 0.00676 -0.00246 0.00432 -0.04603 D28 -0.00064 -0.00027 0.00334 -0.00722 -0.00390 -0.00454 D29 3.10662 0.00053 0.01607 -0.00372 0.01233 3.11895 Item Value Threshold Converged? Maximum Force 0.001293 0.000015 NO RMS Force 0.000546 0.000010 NO Maximum Displacement 0.093878 0.000060 NO RMS Displacement 0.035328 0.000040 NO Predicted change in Energy=-1.379295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162171 -1.090792 -2.462972 2 1 0 -1.333478 -1.707428 -1.603061 3 1 0 -1.630668 -1.407779 -3.375350 4 6 0 0.287375 0.571253 -1.211541 5 1 0 1.350017 0.657538 -1.418368 6 1 0 -0.075856 1.588978 -1.086717 7 6 0 0.082609 -0.172147 0.121187 8 1 0 -0.976968 -0.353711 0.275338 9 1 0 0.391748 0.491358 0.925846 10 6 0 0.837418 -1.474349 0.289753 11 6 0 1.645777 -2.041582 -0.579794 12 1 0 0.686020 -1.948325 1.245154 13 1 0 2.153981 -2.958753 -0.349731 14 1 0 1.823767 -1.632668 -1.554546 15 6 0 -0.406700 -0.014209 -2.423719 16 1 0 -0.258213 0.550221 -3.329113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071930 0.000000 3 H 1.073500 1.821845 0.000000 4 C 2.535677 2.823621 3.503929 0.000000 5 H 3.234029 3.581664 4.120654 1.086016 0.000000 6 H 3.202394 3.565741 4.078704 1.087787 1.735132 7 C 3.011854 2.708398 4.085080 1.539720 2.159845 8 H 2.841818 2.342654 3.855633 2.159845 3.050593 9 H 4.049933 3.769142 5.118317 2.141425 2.537959 10 C 3.423881 2.889612 4.419146 2.596327 2.779456 11 C 3.512112 3.167758 4.353381 3.011854 2.841818 12 H 4.231001 3.499819 5.196950 3.541545 3.784939 13 H 4.353381 3.911396 5.087578 4.085080 3.855633 14 H 3.167758 3.158503 3.911396 2.708398 2.342654 15 C 1.315792 2.097472 2.084643 1.514556 2.132611 16 H 2.064040 3.038491 2.391555 2.186828 2.499773 6 7 8 9 10 6 H 0.000000 7 C 2.141425 0.000000 8 H 2.537959 1.086016 0.000000 9 H 2.339622 1.087787 1.735132 0.000000 10 C 3.480331 1.514556 2.132611 2.113584 0.000000 11 C 4.049933 2.535677 3.234029 3.202394 1.315792 12 H 4.304717 2.186828 2.499773 2.478025 1.077203 13 H 5.118317 3.503929 4.120654 4.078704 2.084643 14 H 3.769142 2.823621 3.581664 3.565741 2.097472 15 C 2.113584 2.596327 2.779456 3.480331 3.323066 16 H 2.478025 3.541545 3.784939 4.304717 4.288995 11 12 13 14 15 11 C 0.000000 12 H 2.064040 0.000000 13 H 1.073500 2.391555 0.000000 14 H 1.071930 3.038491 1.821845 0.000000 15 C 3.423881 4.288995 4.419146 2.889612 0.000000 16 H 4.231001 5.297001 5.196950 3.499819 1.077203 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.138029 -1.337394 -0.993832 2 1 0 1.539813 -0.350730 -1.112556 3 1 0 1.472572 -2.074222 -1.699218 4 6 0 -0.267885 -0.721749 1.024594 5 1 0 -1.352410 -0.705348 0.970137 6 1 0 -0.024171 -1.169561 1.985504 7 6 0 0.267885 0.721749 1.024594 8 1 0 1.352410 0.705348 0.970137 9 1 0 0.024171 1.169561 1.985504 10 6 0 -0.267885 1.639795 -0.054305 11 6 0 -1.138029 1.337394 -0.993832 12 1 0 0.112991 2.646089 -0.002606 13 1 0 -1.472572 2.074222 -1.699218 14 1 0 -1.539813 0.350730 -1.112556 15 6 0 0.267885 -1.639795 -0.054305 16 1 0 -0.112991 -2.646089 -0.002606 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2783286 2.6030686 2.1722078 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.8178585093 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687701048 A.U. after 10 cycles Convg = 0.6926D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000037590 -0.000008217 -0.000004798 2 1 -0.000106293 0.000106220 0.000033319 3 1 0.000113942 -0.000112301 -0.000079952 4 6 0.000153705 -0.000207721 0.000269151 5 1 0.000447099 -0.000164026 0.000189472 6 1 -0.000221306 -0.000100433 -0.000209272 7 6 -0.000150560 0.000109972 -0.000323192 8 1 -0.000443472 0.000051283 -0.000251803 9 1 0.000231599 -0.000219476 0.000032407 10 6 0.000414860 0.000141267 0.000183091 11 6 -0.000036995 -0.000010272 -0.000005423 12 1 0.000124965 0.000137903 0.000050097 13 1 -0.000106054 -0.000132851 -0.000055583 14 1 0.000099986 0.000089788 0.000075046 15 6 -0.000426144 0.000209456 0.000010809 16 1 -0.000132922 0.000109407 0.000086631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447099 RMS 0.000185370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000407700 RMS 0.000159095 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 DE= -1.23D-04 DEPred=-1.38D-04 R= 8.88D-01 SS= 1.41D+00 RLast= 1.26D-01 DXNew= 4.2426D-01 3.7816D-01 Trust test= 8.88D-01 RLast= 1.26D-01 DXMaxT set to 3.78D-01 ITU= 1 0 1 -1 0 0 Eigenvalues --- 0.00444 0.00656 0.01119 0.01728 0.01957 Eigenvalues --- 0.03204 0.03205 0.03271 0.03375 0.03635 Eigenvalues --- 0.04688 0.05288 0.05423 0.09705 0.09973 Eigenvalues --- 0.13242 0.15372 0.15936 0.15998 0.16000 Eigenvalues --- 0.16000 0.16051 0.17550 0.21996 0.22001 Eigenvalues --- 0.22830 0.25013 0.29120 0.31521 0.34147 Eigenvalues --- 0.35166 0.35339 0.35404 0.35560 0.36371 Eigenvalues --- 0.36381 0.36656 0.36818 0.36824 0.37385 Eigenvalues --- 0.63026 0.63181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.75749669D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.78559 0.14752 0.06689 Iteration 1 RMS(Cart)= 0.00510500 RMS(Int)= 0.00000968 Iteration 2 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 ClnCor: largest displacement from symmetrization is 3.96D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02565 -0.00002 0.00005 -0.00004 0.00001 2.02566 R2 2.02862 0.00005 0.00002 0.00007 0.00010 2.02872 R3 2.48649 -0.00001 -0.00013 0.00017 0.00004 2.48652 R4 2.05227 0.00039 -0.00008 0.00097 0.00089 2.05316 R5 2.05562 -0.00004 0.00007 -0.00022 -0.00016 2.05546 R6 2.90965 -0.00035 0.00114 -0.00233 -0.00118 2.90847 R7 2.86210 0.00008 -0.00010 0.00023 0.00013 2.86223 R8 2.05227 0.00039 -0.00008 0.00097 0.00089 2.05316 R9 2.05562 -0.00004 0.00007 -0.00022 -0.00016 2.05546 R10 2.86210 0.00008 -0.00010 0.00023 0.00013 2.86223 R11 2.48649 -0.00001 -0.00013 0.00017 0.00004 2.48652 R12 2.03562 -0.00003 0.00009 -0.00020 -0.00011 2.03551 R13 2.02862 0.00005 0.00002 0.00007 0.00010 2.02872 R14 2.02565 -0.00002 0.00005 -0.00004 0.00001 2.02566 R15 2.03562 -0.00003 0.00009 -0.00020 -0.00011 2.03551 A1 2.02884 0.00001 0.00018 -0.00025 -0.00006 2.02878 A2 2.13945 -0.00003 -0.00035 0.00034 0.00000 2.13946 A3 2.11476 0.00002 0.00013 -0.00007 0.00006 2.11482 A4 1.84861 0.00014 0.00182 -0.00053 0.00129 1.84990 A5 1.91063 -0.00032 -0.00109 0.00077 -0.00031 1.91032 A6 1.90360 0.00027 0.00165 0.00019 0.00185 1.90545 A7 1.88387 0.00012 -0.00074 0.00069 -0.00006 1.88382 A8 1.87599 -0.00038 -0.00107 -0.00142 -0.00248 1.87350 A9 2.03217 0.00016 -0.00039 0.00019 -0.00020 2.03197 A10 1.91063 -0.00032 -0.00109 0.00077 -0.00031 1.91032 A11 1.88387 0.00012 -0.00074 0.00069 -0.00006 1.88382 A12 2.03217 0.00016 -0.00039 0.00019 -0.00020 2.03197 A13 1.84861 0.00014 0.00182 -0.00053 0.00129 1.84990 A14 1.90360 0.00027 0.00165 0.00019 0.00185 1.90545 A15 1.87599 -0.00038 -0.00107 -0.00142 -0.00248 1.87350 A16 2.21840 0.00006 0.00002 0.00010 0.00013 2.21853 A17 1.98994 -0.00007 -0.00022 -0.00010 -0.00032 1.98962 A18 2.07463 0.00001 0.00019 0.00002 0.00021 2.07484 A19 2.11476 0.00002 0.00013 -0.00007 0.00006 2.11482 A20 2.13945 -0.00003 -0.00035 0.00034 0.00000 2.13946 A21 2.02884 0.00001 0.00018 -0.00025 -0.00006 2.02878 A22 2.21840 0.00006 0.00002 0.00010 0.00013 2.21853 A23 2.07463 0.00001 0.00019 0.00002 0.00021 2.07484 A24 1.98994 -0.00007 -0.00022 -0.00010 -0.00032 1.98962 D1 -0.04603 0.00013 0.00042 0.00346 0.00388 -0.04215 D2 3.11895 0.00013 0.00056 0.00241 0.00297 3.12191 D3 3.11367 0.00015 0.00136 0.00212 0.00349 3.11715 D4 -0.00454 0.00015 0.00150 0.00107 0.00257 -0.00197 D5 -3.03517 -0.00003 0.00014 0.00704 0.00718 -3.02799 D6 1.24355 -0.00010 -0.00104 0.00689 0.00585 1.24940 D7 -0.86667 0.00019 0.00118 0.00808 0.00927 -0.85741 D8 1.24355 -0.00010 -0.00104 0.00689 0.00585 1.24940 D9 -0.76091 -0.00017 -0.00222 0.00674 0.00452 -0.75639 D10 -2.87114 0.00012 0.00000 0.00794 0.00794 -2.86320 D11 -0.86667 0.00019 0.00118 0.00808 0.00927 -0.85741 D12 -2.87114 0.00012 0.00000 0.00794 0.00794 -2.86320 D13 1.30182 0.00041 0.00223 0.00913 0.01135 1.31318 D14 2.16827 -0.00008 0.00233 -0.00965 -0.00731 2.16096 D15 -0.99574 -0.00008 0.00221 -0.00864 -0.00643 -1.00217 D16 -2.11824 0.00002 0.00474 -0.01091 -0.00617 -2.12441 D17 1.00094 0.00002 0.00462 -0.00991 -0.00529 0.99565 D18 -0.00382 0.00000 0.00270 -0.01099 -0.00829 -0.01211 D19 3.11535 0.00000 0.00257 -0.00998 -0.00741 3.10794 D20 -0.00382 0.00000 0.00270 -0.01099 -0.00829 -0.01211 D21 3.11535 0.00000 0.00257 -0.00998 -0.00741 3.10794 D22 2.16827 -0.00008 0.00233 -0.00965 -0.00731 2.16096 D23 -0.99574 -0.00008 0.00221 -0.00864 -0.00643 -1.00217 D24 -2.11824 0.00002 0.00474 -0.01091 -0.00617 -2.12441 D25 1.00094 0.00002 0.00462 -0.00991 -0.00529 0.99565 D26 3.11367 0.00015 0.00136 0.00212 0.00349 3.11715 D27 -0.04603 0.00013 0.00042 0.00346 0.00388 -0.04215 D28 -0.00454 0.00015 0.00150 0.00107 0.00257 -0.00197 D29 3.11895 0.00013 0.00056 0.00241 0.00297 3.12191 Item Value Threshold Converged? Maximum Force 0.000408 0.000015 NO RMS Force 0.000159 0.000010 NO Maximum Displacement 0.012723 0.000060 NO RMS Displacement 0.005115 0.000040 NO Predicted change in Energy=-9.401759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164709 -1.088706 -2.465134 2 1 0 -1.334758 -1.707468 -1.606495 3 1 0 -1.634274 -1.403718 -3.377707 4 6 0 0.288956 0.568887 -1.212255 5 1 0 1.352483 0.650806 -1.418786 6 1 0 -0.071355 1.587541 -1.087266 7 6 0 0.081166 -0.174084 0.119522 8 1 0 -0.979087 -0.357759 0.269796 9 1 0 0.387339 0.489909 0.924800 10 6 0 0.840466 -1.473217 0.292157 11 6 0 1.648267 -2.042180 -0.576809 12 1 0 0.692219 -1.943319 1.249897 13 1 0 2.157446 -2.958415 -0.344943 14 1 0 1.825141 -1.635532 -1.552718 15 6 0 -0.409865 -0.011724 -2.424124 16 1 0 -0.264778 0.556586 -3.327569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071935 0.000000 3 H 1.073552 1.821858 0.000000 4 C 2.535836 2.823768 3.504165 0.000000 5 H 3.233728 3.580217 4.120577 1.086487 0.000000 6 H 3.202537 3.566913 4.078782 1.087704 1.736286 7 C 3.011509 2.708365 4.084770 1.539095 2.159417 8 H 2.837002 2.338521 3.850660 2.159417 3.050365 9 H 4.048769 3.768492 5.117061 2.140776 2.539643 10 C 3.430923 2.896783 4.426858 2.595691 2.775060 11 C 3.519619 3.173440 4.362080 3.011509 2.837002 12 H 4.240283 3.510447 5.207539 3.540620 3.779854 13 H 4.362080 3.918147 5.098224 4.084770 3.850660 14 H 3.173440 3.161175 3.918147 2.708365 2.338521 15 C 1.315812 2.097497 2.084741 1.514625 2.134366 16 H 2.064135 3.038567 2.391825 2.186624 2.503570 6 7 8 9 10 6 H 0.000000 7 C 2.140776 0.000000 8 H 2.539643 1.086487 0.000000 9 H 2.337435 1.087704 1.736286 0.000000 10 C 3.478859 1.514625 2.134366 2.111735 0.000000 11 C 4.048769 2.535836 3.233728 3.202537 1.315812 12 H 4.302597 2.186624 2.503570 2.473709 1.077144 13 H 5.117061 3.504165 4.120577 4.078782 2.084741 14 H 3.768492 2.823768 3.580217 3.566913 2.097497 15 C 2.111735 2.595691 2.775060 3.478859 3.328284 16 H 2.473709 3.540620 3.779854 4.302597 4.294657 11 12 13 14 15 11 C 0.000000 12 H 2.064135 0.000000 13 H 1.073552 2.391825 0.000000 14 H 1.071935 3.038567 1.821858 0.000000 15 C 3.430923 4.294657 4.426858 2.896783 0.000000 16 H 4.240283 5.302693 5.207539 3.510447 1.077144 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.139090 -1.341419 -0.993081 2 1 0 1.540251 -0.354800 -1.114316 3 1 0 1.473967 -2.079758 -1.696804 4 6 0 -0.269651 -0.720758 1.022035 5 1 0 -1.354405 -0.701262 0.963875 6 1 0 -0.029128 -1.168355 1.983755 7 6 0 0.269651 0.720758 1.022035 8 1 0 1.354405 0.701262 0.963875 9 1 0 0.029128 1.168355 1.983755 10 6 0 -0.269651 1.642150 -0.052338 11 6 0 -1.139090 1.341419 -0.993081 12 1 0 0.108633 2.649120 0.003793 13 1 0 -1.473967 2.079758 -1.696804 14 1 0 -1.540251 0.354800 -1.114316 15 6 0 0.269651 -1.642150 -0.052338 16 1 0 -0.108633 -2.649120 0.003793 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2904516 2.5950338 2.1685404 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7700621905 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687712019 A.U. after 9 cycles Convg = 0.2374D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000033687 0.000010372 -0.000021698 2 1 0.000017092 0.000011635 0.000016413 3 1 0.000015744 -0.000013459 -0.000013199 4 6 -0.000022690 0.000076651 0.000028874 5 1 0.000012224 -0.000113478 0.000061822 6 1 0.000000128 0.000041235 -0.000077804 7 6 0.000018093 0.000066221 0.000050113 8 1 -0.000008300 -0.000008499 -0.000129258 9 1 -0.000000040 -0.000043965 0.000076295 10 6 0.000080806 -0.000040669 -0.000000965 11 6 -0.000033553 -0.000014517 0.000019407 12 1 0.000047354 0.000023288 0.000025291 13 1 -0.000014697 -0.000019085 -0.000004794 14 1 -0.000018084 0.000019221 0.000000645 15 6 -0.000078649 -0.000026374 -0.000036101 16 1 -0.000049115 0.000031426 0.000004958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000129258 RMS 0.000043993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083135 RMS 0.000035010 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 DE= -1.10D-05 DEPred=-9.40D-06 R= 1.17D+00 SS= 1.41D+00 RLast= 3.53D-02 DXNew= 6.3598D-01 1.0596D-01 Trust test= 1.17D+00 RLast= 3.53D-02 DXMaxT set to 3.78D-01 ITU= 1 1 0 1 -1 0 0 Eigenvalues --- 0.00293 0.00656 0.01135 0.01728 0.02013 Eigenvalues --- 0.03204 0.03205 0.03299 0.03402 0.03637 Eigenvalues --- 0.05275 0.05291 0.05616 0.09657 0.09969 Eigenvalues --- 0.13240 0.15159 0.15836 0.15998 0.16000 Eigenvalues --- 0.16000 0.16021 0.17850 0.21999 0.22001 Eigenvalues --- 0.23076 0.25504 0.29955 0.31521 0.34493 Eigenvalues --- 0.35166 0.35404 0.35459 0.36290 0.36381 Eigenvalues --- 0.36517 0.36656 0.36818 0.36839 0.37673 Eigenvalues --- 0.63026 0.63235 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.12652149D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48626 -0.37791 -0.06504 -0.04331 Iteration 1 RMS(Cart)= 0.00551113 RMS(Int)= 0.00001508 Iteration 2 RMS(Cart)= 0.00002550 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 7.17D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02566 0.00000 -0.00002 0.00007 0.00005 2.02571 R2 2.02872 0.00001 0.00003 0.00002 0.00005 2.02877 R3 2.48652 -0.00004 0.00008 -0.00013 -0.00005 2.48648 R4 2.05316 -0.00001 0.00046 -0.00029 0.00017 2.05333 R5 2.05546 0.00003 -0.00010 0.00014 0.00004 2.05550 R6 2.90847 0.00003 -0.00122 0.00094 -0.00028 2.90819 R7 2.86223 0.00006 0.00012 0.00011 0.00023 2.86246 R8 2.05316 -0.00001 0.00046 -0.00029 0.00017 2.05333 R9 2.05546 0.00003 -0.00010 0.00014 0.00004 2.05550 R10 2.86223 0.00006 0.00012 0.00011 0.00023 2.86246 R11 2.48652 -0.00004 0.00008 -0.00013 -0.00005 2.48648 R12 2.03551 0.00001 -0.00011 0.00008 -0.00002 2.03548 R13 2.02872 0.00001 0.00003 0.00002 0.00005 2.02877 R14 2.02566 0.00000 -0.00002 0.00007 0.00005 2.02571 R15 2.03551 0.00001 -0.00011 0.00008 -0.00002 2.03548 A1 2.02878 0.00002 -0.00013 0.00022 0.00009 2.02887 A2 2.13946 -0.00003 0.00014 -0.00026 -0.00012 2.13934 A3 2.11482 0.00001 0.00000 0.00004 0.00003 2.11486 A4 1.84990 0.00003 -0.00036 0.00071 0.00036 1.85025 A5 1.91032 -0.00008 0.00033 -0.00076 -0.00044 1.90988 A6 1.90545 0.00004 0.00004 -0.00020 -0.00017 1.90528 A7 1.88382 0.00007 0.00051 0.00037 0.00088 1.88470 A8 1.87350 -0.00006 -0.00053 0.00003 -0.00050 1.87301 A9 2.03197 0.00001 -0.00003 -0.00004 -0.00007 2.03189 A10 1.91032 -0.00008 0.00033 -0.00076 -0.00044 1.90988 A11 1.88382 0.00007 0.00051 0.00037 0.00088 1.88470 A12 2.03197 0.00001 -0.00003 -0.00004 -0.00007 2.03189 A13 1.84990 0.00003 -0.00036 0.00071 0.00036 1.85025 A14 1.90545 0.00004 0.00004 -0.00020 -0.00017 1.90528 A15 1.87350 -0.00006 -0.00053 0.00003 -0.00050 1.87301 A16 2.21853 -0.00002 -0.00010 0.00017 0.00006 2.21859 A17 1.98962 0.00001 0.00011 -0.00029 -0.00018 1.98944 A18 2.07484 0.00000 0.00001 0.00011 0.00012 2.07496 A19 2.11482 0.00001 0.00000 0.00004 0.00003 2.11486 A20 2.13946 -0.00003 0.00014 -0.00026 -0.00012 2.13934 A21 2.02878 0.00002 -0.00013 0.00022 0.00009 2.02887 A22 2.21853 -0.00002 -0.00010 0.00017 0.00006 2.21859 A23 2.07484 0.00000 0.00001 0.00011 0.00012 2.07496 A24 1.98962 0.00001 0.00011 -0.00029 -0.00018 1.98944 D1 -0.04215 0.00000 0.00148 -0.00041 0.00107 -0.04108 D2 3.12191 -0.00001 0.00070 0.00045 0.00116 3.12307 D3 3.11715 0.00002 0.00118 -0.00045 0.00073 3.11788 D4 -0.00197 0.00002 0.00040 0.00042 0.00081 -0.00115 D5 -3.02799 0.00003 0.00464 0.00360 0.00824 -3.01975 D6 1.24940 0.00001 0.00461 0.00296 0.00757 1.25697 D7 -0.85741 0.00002 0.00493 0.00266 0.00759 -0.84982 D8 1.24940 0.00001 0.00461 0.00296 0.00757 1.25697 D9 -0.75639 -0.00002 0.00458 0.00232 0.00690 -0.74949 D10 -2.86320 0.00000 0.00490 0.00202 0.00692 -2.85628 D11 -0.85741 0.00002 0.00493 0.00266 0.00759 -0.84982 D12 -2.86320 0.00000 0.00490 0.00202 0.00692 -2.85628 D13 1.31318 0.00001 0.00522 0.00172 0.00694 1.32012 D14 2.16096 -0.00007 -0.00496 -0.00514 -0.01009 2.15087 D15 -1.00217 -0.00006 -0.00422 -0.00596 -0.01017 -1.01235 D16 -2.12441 -0.00005 -0.00563 -0.00439 -0.01002 -2.13443 D17 0.99565 -0.00004 -0.00489 -0.00521 -0.01010 0.98555 D18 -0.01211 0.00000 -0.00539 -0.00391 -0.00930 -0.02142 D19 3.10794 0.00001 -0.00465 -0.00473 -0.00939 3.09855 D20 -0.01211 0.00000 -0.00539 -0.00391 -0.00930 -0.02142 D21 3.10794 0.00001 -0.00465 -0.00473 -0.00939 3.09855 D22 2.16096 -0.00007 -0.00496 -0.00514 -0.01009 2.15087 D23 -1.00217 -0.00006 -0.00422 -0.00596 -0.01017 -1.01235 D24 -2.12441 -0.00005 -0.00563 -0.00439 -0.01002 -2.13443 D25 0.99565 -0.00004 -0.00489 -0.00521 -0.01010 0.98555 D26 3.11715 0.00002 0.00118 -0.00045 0.00073 3.11788 D27 -0.04215 0.00000 0.00148 -0.00041 0.00107 -0.04108 D28 -0.00197 0.00002 0.00040 0.00042 0.00081 -0.00115 D29 3.12191 -0.00001 0.00070 0.00045 0.00116 3.12307 Item Value Threshold Converged? Maximum Force 0.000083 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.014887 0.000060 NO RMS Displacement 0.005518 0.000040 NO Predicted change in Energy=-2.352376D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.162675 -1.088797 -2.467110 2 1 0 -1.327485 -1.711729 -1.610435 3 1 0 -1.634310 -1.401641 -3.379391 4 6 0 0.289907 0.568456 -1.212260 5 1 0 1.353762 0.645841 -1.419312 6 1 0 -0.066442 1.588548 -1.087456 7 6 0 0.080238 -0.174363 0.119135 8 1 0 -0.980106 -0.360902 0.265840 9 1 0 0.382390 0.490041 0.925620 10 6 0 0.842280 -1.471689 0.294351 11 6 0 1.646294 -2.044000 -0.575890 12 1 0 0.699648 -1.936951 1.255288 13 1 0 2.157426 -2.958737 -0.342288 14 1 0 1.818196 -1.641485 -1.554425 15 6 0 -0.411811 -0.009146 -2.424048 16 1 0 -0.272655 0.564161 -3.325252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071960 0.000000 3 H 1.073578 1.821951 0.000000 4 C 2.535967 2.823782 3.504334 0.000000 5 H 3.230991 3.575437 4.118576 1.086576 0.000000 6 H 3.205206 3.571493 4.080736 1.087725 1.736607 7 C 3.011591 2.708613 4.084798 1.538946 2.159031 8 H 2.834110 2.337908 3.846925 2.159031 3.049624 9 H 4.048527 3.768691 5.116509 2.141316 2.542940 10 C 3.433965 2.897189 4.431116 2.595609 2.771676 11 C 3.518442 3.166078 4.362867 3.011591 2.834110 12 H 4.247806 3.517437 5.216720 3.540303 3.775204 13 H 4.362867 3.912522 5.101550 4.084798 3.846925 14 H 3.166078 3.146964 3.912522 2.708613 2.337908 15 C 1.315788 2.097430 2.084761 1.514748 2.134421 16 H 2.064173 3.038575 2.391947 2.186602 2.506893 6 7 8 9 10 6 H 0.000000 7 C 2.141316 0.000000 8 H 2.542940 1.086576 0.000000 9 H 2.336802 1.087725 1.736607 0.000000 10 C 3.478536 1.514748 2.134421 2.111488 0.000000 11 C 4.048527 2.535967 3.230991 3.205206 1.315788 12 H 4.301684 2.186602 2.506893 2.469741 1.077132 13 H 5.116509 3.504334 4.118576 4.080736 2.084761 14 H 3.768691 2.823782 3.575437 3.571493 2.097430 15 C 2.111488 2.595609 2.771676 3.478536 3.331886 16 H 2.469741 3.540303 3.775204 4.301684 4.299917 11 12 13 14 15 11 C 0.000000 12 H 2.064173 0.000000 13 H 1.073578 2.391947 0.000000 14 H 1.071960 3.038575 1.821951 0.000000 15 C 3.433965 4.299917 4.431116 2.897189 0.000000 16 H 4.247806 5.308698 5.216720 3.517437 1.077132 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.136364 -1.342957 -0.994358 2 1 0 1.532903 -0.355038 -1.120338 3 1 0 1.472809 -2.082615 -1.695985 4 6 0 -0.270736 -0.720271 1.021444 5 1 0 -1.355306 -0.698711 0.959057 6 1 0 -0.034431 -1.167894 1.984222 7 6 0 0.270736 0.720271 1.021444 8 1 0 1.355306 0.698711 0.959057 9 1 0 0.034431 1.167894 1.984222 10 6 0 -0.270736 1.643797 -0.050175 11 6 0 -1.136364 1.342957 -0.994358 12 1 0 0.102315 2.652376 0.011578 13 1 0 -1.472809 2.082615 -1.695985 14 1 0 -1.532903 0.355038 -1.120338 15 6 0 0.270736 -1.643797 -0.050175 16 1 0 -0.102315 -2.652376 0.011578 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2954139 2.5938121 2.1662337 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7579353695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687715356 A.U. after 9 cycles Convg = 0.4779D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018301 -0.000032990 -0.000016163 2 1 0.000039398 -0.000004860 -0.000004288 3 1 0.000010031 0.000001622 0.000007563 4 6 0.000033508 0.000129382 -0.000128078 5 1 -0.000044024 -0.000032595 0.000044535 6 1 0.000024301 -0.000014560 -0.000002502 7 6 -0.000036339 -0.000041381 0.000176730 8 1 0.000044347 0.000022559 -0.000050084 9 1 -0.000023478 -0.000011039 -0.000011651 10 6 0.000042526 0.000032928 0.000017681 11 6 0.000020336 -0.000030280 -0.000018816 12 1 -0.000007196 -0.000029821 -0.000002903 13 1 -0.000010301 0.000006767 -0.000002926 14 1 -0.000038980 -0.000008147 -0.000002903 15 6 -0.000044561 0.000030339 0.000017297 16 1 0.000008732 -0.000017925 -0.000023493 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176730 RMS 0.000044560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000120383 RMS 0.000028232 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 DE= -3.34D-06 DEPred=-2.35D-06 R= 1.42D+00 SS= 1.41D+00 RLast= 4.08D-02 DXNew= 6.3598D-01 1.2239D-01 Trust test= 1.42D+00 RLast= 4.08D-02 DXMaxT set to 3.78D-01 ITU= 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00194 0.00656 0.01088 0.01729 0.02093 Eigenvalues --- 0.03204 0.03205 0.03328 0.03427 0.03639 Eigenvalues --- 0.05290 0.05291 0.05575 0.09928 0.09969 Eigenvalues --- 0.13239 0.15300 0.15810 0.15998 0.16000 Eigenvalues --- 0.16000 0.16018 0.17857 0.22000 0.22001 Eigenvalues --- 0.23495 0.26180 0.30343 0.31521 0.35166 Eigenvalues --- 0.35177 0.35404 0.35502 0.36327 0.36381 Eigenvalues --- 0.36656 0.36766 0.36818 0.37300 0.38192 Eigenvalues --- 0.63026 0.63221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.63722393D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47100 -0.54686 0.08057 -0.00486 0.00015 Iteration 1 RMS(Cart)= 0.00377625 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00001150 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 5.32D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02571 -0.00001 0.00002 -0.00002 0.00000 2.02571 R2 2.02877 -0.00001 0.00002 -0.00003 -0.00002 2.02875 R3 2.48648 0.00001 -0.00002 0.00006 0.00004 2.48652 R4 2.05333 -0.00005 0.00002 -0.00006 -0.00005 2.05328 R5 2.05550 -0.00002 0.00003 -0.00016 -0.00013 2.05537 R6 2.90819 0.00012 -0.00006 0.00045 0.00039 2.90858 R7 2.86246 0.00003 0.00010 0.00004 0.00014 2.86260 R8 2.05333 -0.00005 0.00002 -0.00006 -0.00005 2.05328 R9 2.05550 -0.00002 0.00003 -0.00016 -0.00013 2.05537 R10 2.86246 0.00003 0.00010 0.00004 0.00014 2.86260 R11 2.48648 0.00001 -0.00002 0.00006 0.00004 2.48652 R12 2.03548 0.00001 0.00000 0.00003 0.00003 2.03551 R13 2.02877 -0.00001 0.00002 -0.00003 -0.00002 2.02875 R14 2.02571 -0.00001 0.00002 -0.00002 0.00000 2.02571 R15 2.03548 0.00001 0.00000 0.00003 0.00003 2.03551 A1 2.02887 0.00001 0.00004 0.00006 0.00010 2.02897 A2 2.13934 -0.00002 -0.00004 -0.00007 -0.00011 2.13923 A3 2.11486 0.00001 0.00000 0.00000 0.00000 2.11485 A4 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 A5 1.90988 -0.00001 -0.00015 -0.00001 -0.00016 1.90972 A6 1.90528 0.00002 -0.00025 0.00033 0.00008 1.90536 A7 1.88470 0.00001 0.00041 -0.00034 0.00006 1.88476 A8 1.87301 0.00003 -0.00005 0.00008 0.00003 1.87304 A9 2.03189 -0.00004 0.00001 -0.00009 -0.00008 2.03182 A10 1.90988 -0.00001 -0.00015 -0.00001 -0.00016 1.90972 A11 1.88470 0.00001 0.00041 -0.00034 0.00006 1.88476 A12 2.03189 -0.00004 0.00001 -0.00009 -0.00008 2.03182 A13 1.85025 0.00000 0.00004 0.00004 0.00008 1.85033 A14 1.90528 0.00002 -0.00025 0.00033 0.00008 1.90536 A15 1.87301 0.00003 -0.00005 0.00008 0.00003 1.87304 A16 2.21859 -0.00003 0.00005 0.00007 0.00012 2.21871 A17 1.98944 0.00003 -0.00008 -0.00001 -0.00009 1.98935 A18 2.07496 0.00000 0.00003 -0.00004 0.00000 2.07496 A19 2.11486 0.00001 0.00000 0.00000 0.00000 2.11485 A20 2.13934 -0.00002 -0.00004 -0.00007 -0.00011 2.13923 A21 2.02887 0.00001 0.00004 0.00006 0.00010 2.02897 A22 2.21859 -0.00003 0.00005 0.00007 0.00012 2.21871 A23 2.07496 0.00000 0.00003 -0.00004 0.00000 2.07496 A24 1.98944 0.00003 -0.00008 -0.00001 -0.00009 1.98935 D1 -0.04108 -0.00001 0.00023 0.00031 0.00054 -0.04054 D2 3.12307 -0.00005 0.00038 -0.00123 -0.00084 3.12223 D3 3.11788 0.00002 0.00002 0.00108 0.00110 3.11898 D4 -0.00115 -0.00001 0.00017 -0.00046 -0.00028 -0.00144 D5 -3.01975 0.00000 0.00312 -0.00008 0.00305 -3.01670 D6 1.25697 0.00000 0.00293 0.00007 0.00300 1.25998 D7 -0.84982 -0.00002 0.00267 0.00029 0.00296 -0.84685 D8 1.25697 0.00000 0.00293 0.00007 0.00300 1.25998 D9 -0.74949 0.00001 0.00274 0.00021 0.00296 -0.74653 D10 -2.85628 -0.00002 0.00248 0.00043 0.00292 -2.85336 D11 -0.84982 -0.00002 0.00267 0.00029 0.00296 -0.84685 D12 -2.85628 -0.00002 0.00248 0.00043 0.00292 -2.85336 D13 1.32012 -0.00004 0.00222 0.00066 0.00288 1.32299 D14 2.15087 -0.00005 -0.00421 -0.00230 -0.00652 2.14435 D15 -1.01235 -0.00003 -0.00436 -0.00083 -0.00519 -1.01753 D16 -2.13443 -0.00003 -0.00431 -0.00205 -0.00636 -2.14079 D17 0.98555 0.00000 -0.00446 -0.00057 -0.00503 0.98051 D18 -0.02142 -0.00002 -0.00381 -0.00249 -0.00631 -0.02772 D19 3.09855 0.00001 -0.00396 -0.00102 -0.00498 3.09358 D20 -0.02142 -0.00002 -0.00381 -0.00249 -0.00631 -0.02772 D21 3.09855 0.00001 -0.00396 -0.00102 -0.00498 3.09358 D22 2.15087 -0.00005 -0.00421 -0.00230 -0.00652 2.14435 D23 -1.01235 -0.00003 -0.00436 -0.00083 -0.00519 -1.01753 D24 -2.13443 -0.00003 -0.00431 -0.00205 -0.00636 -2.14079 D25 0.98555 0.00000 -0.00446 -0.00057 -0.00503 0.98051 D26 3.11788 0.00002 0.00002 0.00108 0.00110 3.11898 D27 -0.04108 -0.00001 0.00023 0.00031 0.00054 -0.04054 D28 -0.00115 -0.00001 0.00017 -0.00046 -0.00028 -0.00144 D29 3.12307 -0.00005 0.00038 -0.00123 -0.00084 3.12223 Item Value Threshold Converged? Maximum Force 0.000120 0.000015 NO RMS Force 0.000028 0.000010 NO Maximum Displacement 0.013205 0.000060 NO RMS Displacement 0.003778 0.000040 NO Predicted change in Energy=-6.574798D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159945 -1.089705 -2.468133 2 1 0 -1.320497 -1.715589 -1.612805 3 1 0 -1.632127 -1.401913 -3.380340 4 6 0 0.290207 0.568979 -1.212041 5 1 0 1.354108 0.644714 -1.419337 6 1 0 -0.064557 1.589516 -1.086964 7 6 0 0.079907 -0.173916 0.119452 8 1 0 -0.980394 -0.361537 0.264891 9 1 0 0.380446 0.490878 0.926126 10 6 0 0.843216 -1.470456 0.295603 11 6 0 1.643641 -2.045482 -0.576188 12 1 0 0.703893 -1.933191 1.258259 13 1 0 2.155286 -2.959791 -0.342072 14 1 0 1.811474 -1.645883 -1.556620 15 6 0 -0.412840 -0.007478 -2.423696 16 1 0 -0.277160 0.568460 -3.323767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071958 0.000000 3 H 1.073569 1.822001 0.000000 4 C 2.536127 2.823868 3.504469 0.000000 5 H 3.229341 3.572390 4.117258 1.086551 0.000000 6 H 3.207138 3.574579 4.082340 1.087657 1.736586 7 C 3.011893 2.708986 4.085044 1.539153 2.159077 8 H 2.834059 2.339844 3.846407 2.159077 3.049437 9 H 4.048709 3.769334 5.116518 2.141495 2.544185 10 C 3.434511 2.895473 4.432220 2.595786 2.770555 11 C 3.514693 3.157455 4.359829 3.011893 2.834059 12 H 4.251042 3.519732 5.220713 3.540392 3.773314 13 H 4.359829 3.904339 5.099269 4.085044 3.846407 14 H 3.157455 3.133250 3.904339 2.708986 2.339844 15 C 1.315810 2.097386 2.084772 1.514822 2.134525 16 H 2.064202 3.038556 2.391967 2.186616 2.508725 6 7 8 9 10 6 H 0.000000 7 C 2.141495 0.000000 8 H 2.544185 1.086551 0.000000 9 H 2.336142 1.087657 1.736586 0.000000 10 C 3.478357 1.514822 2.134525 2.111527 0.000000 11 C 4.048709 2.536127 3.229341 3.207138 1.315810 12 H 4.301169 2.186616 2.508725 2.468004 1.077145 13 H 5.116518 3.504469 4.117258 4.082340 2.084772 14 H 3.769334 2.823868 3.572390 3.574579 2.097386 15 C 2.111527 2.595786 2.770555 3.478357 3.333551 16 H 2.468004 3.540392 3.773314 4.301169 4.302587 11 12 13 14 15 11 C 0.000000 12 H 2.064202 0.000000 13 H 1.073569 2.391967 0.000000 14 H 1.071958 3.038556 1.822001 0.000000 15 C 3.434511 4.302587 4.432220 2.895473 0.000000 16 H 4.251042 5.311844 5.220713 3.519732 1.077145 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133338 -1.343060 -0.995908 2 1 0 1.526091 -0.354064 -1.125242 3 1 0 1.470081 -2.083146 -1.696927 4 6 0 -0.271218 -0.720201 1.021815 5 1 0 -1.355655 -0.697829 0.957866 6 1 0 -0.036567 -1.167499 1.985070 7 6 0 0.271218 0.720201 1.021815 8 1 0 1.355655 0.697829 0.957866 9 1 0 0.036567 1.167499 1.985070 10 6 0 -0.271218 1.644561 -0.048701 11 6 0 -1.133338 1.343060 -0.995908 12 1 0 0.098810 2.654083 0.016000 13 1 0 -1.470081 2.083146 -1.696927 14 1 0 -1.526091 0.354064 -1.125242 15 6 0 0.271218 -1.644561 -0.048701 16 1 0 -0.098810 -2.654083 0.016000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2951112 2.5955196 2.1652503 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7586017832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687716082 A.U. after 8 cycles Convg = 0.9629D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000004784 -0.000019979 0.000002736 2 1 0.000009748 0.000008344 0.000002270 3 1 -0.000008216 0.000010463 0.000006133 4 6 -0.000047421 0.000054580 -0.000075479 5 1 -0.000021005 -0.000027850 0.000023372 6 1 0.000001638 0.000006960 0.000006044 7 6 0.000046713 -0.000032576 0.000087644 8 1 0.000021707 0.000006035 -0.000035432 9 1 -0.000002143 0.000008727 0.000002628 10 6 -0.000050791 -0.000001689 0.000007594 11 6 -0.000003867 -0.000008521 -0.000018493 12 1 0.000015004 -0.000017576 -0.000002243 13 1 0.000007521 0.000011146 0.000005813 14 1 -0.000010205 0.000005868 0.000005588 15 6 0.000050587 0.000008031 -0.000004088 16 1 -0.000014054 -0.000011963 -0.000014088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087644 RMS 0.000026433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056465 RMS 0.000018107 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 DE= -7.27D-07 DEPred=-6.57D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 2.20D-02 DXMaxT set to 3.78D-01 ITU= 0 1 1 1 0 1 -1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 40532815 trying DSYEV. Eigenvalues --- 0.00186 0.00656 0.01065 0.01729 0.02181 Eigenvalues --- 0.03204 0.03205 0.03384 0.03562 0.03639 Eigenvalues --- 0.05290 0.05295 0.05413 0.09751 0.09968 Eigenvalues --- 0.13239 0.15343 0.15740 0.15998 0.16000 Eigenvalues --- 0.16000 0.16039 0.17699 0.22000 0.22001 Eigenvalues --- 0.23607 0.25018 0.30278 0.31521 0.35050 Eigenvalues --- 0.35166 0.35404 0.35852 0.36316 0.36381 Eigenvalues --- 0.36656 0.36679 0.36818 0.36902 0.38371 Eigenvalues --- 0.63026 0.63284 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-5.24321780D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94885 0.19258 -0.23245 0.08583 0.00520 Iteration 1 RMS(Cart)= 0.00045211 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.68D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02571 0.00000 0.00001 -0.00002 -0.00001 2.02569 R2 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R3 2.48652 0.00000 -0.00002 0.00002 0.00001 2.48653 R4 2.05328 -0.00003 -0.00006 0.00000 -0.00006 2.05322 R5 2.05537 0.00001 0.00003 -0.00004 -0.00001 2.05536 R6 2.90858 0.00006 0.00006 0.00023 0.00029 2.90887 R7 2.86260 -0.00001 0.00001 -0.00002 -0.00001 2.86259 R8 2.05328 -0.00003 -0.00006 0.00000 -0.00006 2.05322 R9 2.05537 0.00001 0.00003 -0.00004 -0.00001 2.05536 R10 2.86260 -0.00001 0.00001 -0.00002 -0.00001 2.86259 R11 2.48652 0.00000 -0.00002 0.00002 0.00001 2.48653 R12 2.03551 0.00000 0.00001 0.00000 0.00001 2.03552 R13 2.02875 0.00000 0.00000 -0.00001 -0.00001 2.02874 R14 2.02571 0.00000 0.00001 -0.00002 -0.00001 2.02569 R15 2.03551 0.00000 0.00001 0.00000 0.00001 2.03552 A1 2.02897 0.00001 0.00002 0.00003 0.00005 2.02902 A2 2.13923 -0.00001 -0.00003 -0.00004 -0.00007 2.13916 A3 2.11485 0.00001 0.00001 0.00001 0.00002 2.11488 A4 1.85033 0.00001 -0.00004 0.00018 0.00014 1.85047 A5 1.90972 -0.00002 -0.00006 -0.00021 -0.00027 1.90945 A6 1.90536 0.00001 -0.00016 0.00017 0.00001 1.90537 A7 1.88476 0.00001 0.00014 -0.00008 0.00005 1.88481 A8 1.87304 0.00002 0.00015 0.00004 0.00019 1.87323 A9 2.03182 -0.00002 -0.00002 -0.00007 -0.00009 2.03173 A10 1.90972 -0.00002 -0.00006 -0.00021 -0.00027 1.90945 A11 1.88476 0.00001 0.00014 -0.00008 0.00005 1.88481 A12 2.03182 -0.00002 -0.00002 -0.00007 -0.00009 2.03173 A13 1.85033 0.00001 -0.00004 0.00018 0.00014 1.85047 A14 1.90536 0.00001 -0.00016 0.00017 0.00001 1.90537 A15 1.87304 0.00002 0.00015 0.00004 0.00019 1.87323 A16 2.21871 -0.00005 -0.00003 -0.00010 -0.00013 2.21857 A17 1.98935 0.00005 0.00003 0.00015 0.00018 1.98953 A18 2.07496 0.00000 0.00000 -0.00005 -0.00005 2.07491 A19 2.11485 0.00001 0.00001 0.00001 0.00002 2.11488 A20 2.13923 -0.00001 -0.00003 -0.00004 -0.00007 2.13916 A21 2.02897 0.00001 0.00002 0.00003 0.00005 2.02902 A22 2.21871 -0.00005 -0.00003 -0.00010 -0.00013 2.21857 A23 2.07496 0.00000 0.00000 -0.00005 -0.00005 2.07491 A24 1.98935 0.00005 0.00003 0.00015 0.00018 1.98953 D1 -0.04054 0.00000 -0.00025 0.00023 -0.00002 -0.04056 D2 3.12223 0.00000 -0.00013 0.00037 0.00024 3.12247 D3 3.11898 -0.00001 -0.00021 -0.00021 -0.00042 3.11856 D4 -0.00144 -0.00001 -0.00008 -0.00008 -0.00016 -0.00160 D5 -3.01670 0.00001 0.00057 -0.00027 0.00029 -3.01641 D6 1.25998 0.00001 0.00057 -0.00033 0.00024 1.26022 D7 -0.84685 -0.00001 0.00028 -0.00027 0.00001 -0.84685 D8 1.25998 0.00001 0.00057 -0.00033 0.00024 1.26022 D9 -0.74653 0.00001 0.00058 -0.00039 0.00019 -0.74635 D10 -2.85336 -0.00001 0.00028 -0.00033 -0.00005 -2.85341 D11 -0.84685 -0.00001 0.00028 -0.00027 0.00001 -0.84685 D12 -2.85336 -0.00001 0.00028 -0.00033 -0.00005 -2.85341 D13 1.32299 -0.00003 -0.00001 -0.00027 -0.00028 1.32271 D14 2.14435 -0.00002 -0.00041 -0.00026 -0.00067 2.14368 D15 -1.01753 -0.00002 -0.00053 -0.00039 -0.00092 -1.01845 D16 -2.14079 0.00000 -0.00045 0.00005 -0.00040 -2.14119 D17 0.98051 0.00000 -0.00057 -0.00007 -0.00065 0.97986 D18 -0.02772 0.00001 -0.00017 -0.00007 -0.00024 -0.02796 D19 3.09358 0.00001 -0.00029 -0.00020 -0.00049 3.09309 D20 -0.02772 0.00001 -0.00017 -0.00007 -0.00024 -0.02796 D21 3.09358 0.00001 -0.00029 -0.00020 -0.00049 3.09309 D22 2.14435 -0.00002 -0.00041 -0.00026 -0.00067 2.14368 D23 -1.01753 -0.00002 -0.00053 -0.00039 -0.00092 -1.01845 D24 -2.14079 0.00000 -0.00045 0.00005 -0.00040 -2.14119 D25 0.98051 0.00000 -0.00057 -0.00007 -0.00065 0.97986 D26 3.11898 -0.00001 -0.00021 -0.00021 -0.00042 3.11856 D27 -0.04054 0.00000 -0.00025 0.00023 -0.00002 -0.04056 D28 -0.00144 -0.00001 -0.00008 -0.00008 -0.00016 -0.00160 D29 3.12223 0.00000 -0.00013 0.00037 0.00024 3.12247 Item Value Threshold Converged? Maximum Force 0.000056 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.001697 0.000060 NO RMS Displacement 0.000452 0.000040 NO Predicted change in Energy=-8.142353D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159368 -1.089959 -2.467979 2 1 0 -1.319599 -1.715783 -1.612556 3 1 0 -1.631837 -1.402202 -3.380017 4 6 0 0.290276 0.569144 -1.212027 5 1 0 1.354216 0.644562 -1.419064 6 1 0 -0.064351 1.589728 -1.086999 7 6 0 0.079829 -0.173819 0.119583 8 1 0 -0.980502 -0.361393 0.264614 9 1 0 0.380231 0.490951 0.926318 10 6 0 0.842980 -1.470466 0.295587 11 6 0 1.643074 -2.045515 -0.576500 12 1 0 0.704133 -1.933172 1.258331 13 1 0 2.155002 -2.959685 -0.342497 14 1 0 1.810580 -1.645819 -1.556941 15 6 0 -0.412603 -0.007486 -2.423690 16 1 0 -0.277402 0.568519 -3.323795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071951 0.000000 3 H 1.073562 1.822017 0.000000 4 C 2.536042 2.823653 3.504412 0.000000 5 H 3.229070 3.571828 4.117170 1.086517 0.000000 6 H 3.207318 3.574669 4.082473 1.087650 1.736645 7 C 3.011710 2.708571 4.084841 1.539307 2.158991 8 H 2.833702 2.339472 3.845888 2.158991 3.049200 9 H 4.048567 3.768949 5.116343 2.141664 2.544221 10 C 3.433873 2.894466 4.431641 2.595841 2.770331 11 C 3.513469 3.155878 4.358739 3.011710 2.833702 12 H 4.250768 3.519195 5.220436 3.540555 3.773031 13 H 4.358739 3.902973 5.098278 4.084841 3.845888 14 H 3.155878 3.131455 3.902973 2.708571 2.339472 15 C 1.315814 2.097346 2.084784 1.514816 2.134500 16 H 2.064179 3.038511 2.391945 2.186738 2.509174 6 7 8 9 10 6 H 0.000000 7 C 2.141664 0.000000 8 H 2.544221 1.086517 0.000000 9 H 2.336324 1.087650 1.736645 0.000000 10 C 3.478445 1.514816 2.134500 2.111661 0.000000 11 C 4.048567 2.536042 3.229070 3.207318 1.315814 12 H 4.301390 2.186738 2.509174 2.468099 1.077149 13 H 5.116343 3.504412 4.117170 4.082473 2.084784 14 H 3.768949 2.823653 3.571828 3.574669 2.097346 15 C 2.111661 2.595841 2.770331 3.478445 3.333356 16 H 2.468099 3.540555 3.773031 4.301390 4.302632 11 12 13 14 15 11 C 0.000000 12 H 2.064179 0.000000 13 H 1.073562 2.391945 0.000000 14 H 1.071951 3.038511 1.822017 0.000000 15 C 3.433873 4.302632 4.431641 2.894466 0.000000 16 H 4.250768 5.312037 5.220436 3.519195 1.077149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.133016 -1.342531 -0.996067 2 1 0 1.525333 -0.353358 -1.125311 3 1 0 1.470173 -2.082475 -1.697026 4 6 0 -0.271209 -0.720286 1.021970 5 1 0 -1.355598 -0.697682 0.957867 6 1 0 -0.036646 -1.167587 1.985238 7 6 0 0.271209 0.720286 1.021970 8 1 0 1.355598 0.697682 0.957867 9 1 0 0.036646 1.167587 1.985238 10 6 0 -0.271209 1.644464 -0.048706 11 6 0 -1.133016 1.342531 -0.996067 12 1 0 0.098233 2.654201 0.016051 13 1 0 -1.470173 2.082475 -1.697026 14 1 0 -1.525333 0.353358 -1.125311 15 6 0 0.271209 -1.644464 -0.048706 16 1 0 -0.098233 -2.654201 0.016051 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2945149 2.5964076 2.1656427 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7663303845 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687716161 A.U. after 8 cycles Convg = 0.2190D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000018248 0.000004258 0.000008550 2 1 0.000010236 -0.000002697 -0.000004420 3 1 0.000004712 -0.000001611 -0.000001988 4 6 -0.000013081 -0.000006505 -0.000009239 5 1 0.000000671 0.000000192 0.000005521 6 1 -0.000002172 0.000000386 0.000000732 7 6 0.000013632 -0.000010625 -0.000000232 8 1 -0.000000829 0.000004741 -0.000002795 9 1 0.000002129 0.000000931 -0.000000004 10 6 -0.000008221 0.000008764 0.000012776 11 6 0.000017776 0.000010393 -0.000000450 12 1 -0.000001202 -0.000007477 -0.000005036 13 1 -0.000004571 -0.000002769 -0.000000434 14 1 -0.000009966 -0.000005675 -0.000000209 15 6 0.000007429 0.000015865 0.000000841 16 1 0.000001706 -0.000008170 -0.000003615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018248 RMS 0.000007388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010828 RMS 0.000004094 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 DE= -7.84D-08 DEPred=-8.14D-08 R= 9.63D-01 Trust test= 9.63D-01 RLast= 2.38D-03 DXMaxT set to 3.78D-01 ITU= 0 0 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00209 0.00656 0.01025 0.01728 0.02216 Eigenvalues --- 0.03204 0.03205 0.03331 0.03640 0.04475 Eigenvalues --- 0.05141 0.05291 0.05375 0.09112 0.09966 Eigenvalues --- 0.13238 0.15247 0.15641 0.15988 0.15998 Eigenvalues --- 0.16000 0.16000 0.17125 0.22000 0.22001 Eigenvalues --- 0.22774 0.24392 0.29748 0.31521 0.34875 Eigenvalues --- 0.35166 0.35404 0.35608 0.36295 0.36381 Eigenvalues --- 0.36474 0.36656 0.36818 0.36832 0.38128 Eigenvalues --- 0.63026 0.63347 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.86279560D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97439 0.08892 -0.10591 0.03794 0.00466 Iteration 1 RMS(Cart)= 0.00015055 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.35D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02569 0.00000 0.00000 -0.00001 -0.00001 2.02569 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48653 0.00000 0.00000 0.00000 0.00000 2.48653 R4 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R5 2.05536 0.00000 -0.00001 0.00001 0.00000 2.05536 R6 2.90887 0.00000 0.00003 -0.00001 0.00002 2.90889 R7 2.86259 -0.00001 0.00000 -0.00003 -0.00003 2.86256 R8 2.05322 0.00000 -0.00001 0.00001 0.00000 2.05322 R9 2.05536 0.00000 -0.00001 0.00001 0.00000 2.05536 R10 2.86259 -0.00001 0.00000 -0.00003 -0.00003 2.86256 R11 2.48653 0.00000 0.00000 0.00000 0.00000 2.48653 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R14 2.02569 0.00000 0.00000 -0.00001 -0.00001 2.02569 R15 2.03552 0.00000 0.00000 0.00000 0.00000 2.03552 A1 2.02902 0.00000 0.00000 0.00002 0.00002 2.02904 A2 2.13916 0.00000 0.00000 -0.00001 -0.00001 2.13915 A3 2.11488 0.00000 0.00000 -0.00001 -0.00001 2.11486 A4 1.85047 0.00000 -0.00002 0.00003 0.00001 1.85048 A5 1.90945 -0.00001 0.00002 -0.00006 -0.00004 1.90941 A6 1.90537 0.00000 0.00000 0.00001 0.00002 1.90539 A7 1.88481 0.00000 -0.00003 -0.00001 -0.00004 1.88477 A8 1.87323 0.00000 0.00003 -0.00002 0.00001 1.87324 A9 2.03173 0.00001 0.00000 0.00005 0.00005 2.03178 A10 1.90945 -0.00001 0.00002 -0.00006 -0.00004 1.90941 A11 1.88481 0.00000 -0.00003 -0.00001 -0.00004 1.88477 A12 2.03173 0.00001 0.00000 0.00005 0.00005 2.03178 A13 1.85047 0.00000 -0.00002 0.00003 0.00001 1.85048 A14 1.90537 0.00000 0.00000 0.00001 0.00002 1.90539 A15 1.87323 0.00000 0.00003 -0.00002 0.00001 1.87324 A16 2.21857 -0.00001 0.00001 -0.00003 -0.00003 2.21855 A17 1.98953 0.00001 0.00000 0.00005 0.00004 1.98958 A18 2.07491 0.00000 0.00000 -0.00001 -0.00002 2.07489 A19 2.11488 0.00000 0.00000 -0.00001 -0.00001 2.11486 A20 2.13916 0.00000 0.00000 -0.00001 -0.00001 2.13915 A21 2.02902 0.00000 0.00000 0.00002 0.00002 2.02904 A22 2.21857 -0.00001 0.00001 -0.00003 -0.00003 2.21855 A23 2.07491 0.00000 0.00000 -0.00001 -0.00002 2.07489 A24 1.98953 0.00001 0.00000 0.00005 0.00004 1.98958 D1 -0.04056 -0.00001 -0.00003 -0.00019 -0.00022 -0.04078 D2 3.12247 -0.00001 -0.00012 -0.00012 -0.00024 3.12223 D3 3.11856 0.00001 0.00003 0.00005 0.00008 3.11864 D4 -0.00160 0.00000 -0.00006 0.00012 0.00006 -0.00154 D5 -3.01641 0.00000 -0.00020 -0.00006 -0.00026 -3.01667 D6 1.26022 0.00000 -0.00017 -0.00006 -0.00023 1.25999 D7 -0.84685 0.00000 -0.00018 -0.00006 -0.00024 -0.84709 D8 1.26022 0.00000 -0.00017 -0.00006 -0.00023 1.25999 D9 -0.74635 0.00000 -0.00013 -0.00006 -0.00020 -0.74654 D10 -2.85341 0.00000 -0.00015 -0.00006 -0.00021 -2.85362 D11 -0.84685 0.00000 -0.00018 -0.00006 -0.00024 -0.84709 D12 -2.85341 0.00000 -0.00015 -0.00006 -0.00021 -2.85362 D13 1.32271 0.00000 -0.00016 -0.00006 -0.00022 1.32249 D14 2.14368 0.00000 0.00007 0.00004 0.00011 2.14379 D15 -1.01845 0.00000 0.00016 -0.00003 0.00013 -1.01832 D16 -2.14119 0.00000 0.00006 0.00007 0.00013 -2.14106 D17 0.97986 0.00000 0.00015 0.00000 0.00015 0.98001 D18 -0.02796 0.00000 0.00004 0.00008 0.00012 -0.02785 D19 3.09309 0.00000 0.00013 0.00000 0.00014 3.09322 D20 -0.02796 0.00000 0.00004 0.00008 0.00012 -0.02785 D21 3.09309 0.00000 0.00013 0.00000 0.00014 3.09322 D22 2.14368 0.00000 0.00007 0.00004 0.00011 2.14379 D23 -1.01845 0.00000 0.00016 -0.00003 0.00013 -1.01832 D24 -2.14119 0.00000 0.00006 0.00007 0.00013 -2.14106 D25 0.97986 0.00000 0.00015 0.00000 0.00015 0.98001 D26 3.11856 0.00001 0.00003 0.00005 0.00008 3.11864 D27 -0.04056 -0.00001 -0.00003 -0.00019 -0.00022 -0.04078 D28 -0.00160 0.00000 -0.00006 0.00012 0.00006 -0.00154 D29 3.12247 -0.00001 -0.00012 -0.00012 -0.00024 3.12223 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000424 0.000060 NO RMS Displacement 0.000151 0.000040 NO Predicted change in Energy=-8.193205D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159292 -1.089987 -2.467951 2 1 0 -1.319374 -1.715868 -1.612547 3 1 0 -1.631642 -1.402324 -3.380018 4 6 0 0.290218 0.569198 -1.212014 5 1 0 1.354153 0.644749 -1.419015 6 1 0 -0.064542 1.589733 -1.086952 7 6 0 0.079884 -0.173777 0.119623 8 1 0 -0.980450 -0.361249 0.264748 9 1 0 0.380420 0.491002 0.926303 10 6 0 0.842942 -1.470464 0.295584 11 6 0 1.642999 -2.045509 -0.576541 12 1 0 0.704074 -1.933239 1.258291 13 1 0 2.154813 -2.959761 -0.342605 14 1 0 1.810360 -1.645868 -1.557024 15 6 0 -0.412565 -0.007485 -2.423686 16 1 0 -0.277339 0.568453 -3.323829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071947 0.000000 3 H 1.073562 1.822025 0.000000 4 C 2.536011 2.823604 3.504381 0.000000 5 H 3.229084 3.571795 4.117161 1.086515 0.000000 6 H 3.207263 3.574613 4.082445 1.087652 1.736650 7 C 3.011733 2.708575 4.084867 1.539320 2.158970 8 H 2.833846 2.339679 3.846064 2.158970 3.049174 9 H 4.048605 3.768997 5.116393 2.141646 2.544074 10 C 3.433777 2.894269 4.431507 2.595877 2.770436 11 C 3.513302 3.155571 4.358491 3.011733 2.833846 12 H 4.250657 3.518992 5.220283 3.540604 3.773142 13 H 4.358491 3.902563 5.097914 4.084867 3.846064 14 H 3.155571 3.131010 3.902563 2.708575 2.339679 15 C 1.315815 2.097336 2.084777 1.514799 2.134494 16 H 2.064169 3.038495 2.391915 2.186753 2.509164 6 7 8 9 10 6 H 0.000000 7 C 2.141646 0.000000 8 H 2.544074 1.086515 0.000000 9 H 2.336322 1.087652 1.736650 0.000000 10 C 3.478468 1.514799 2.134494 2.111654 0.000000 11 C 4.048605 2.536011 3.229084 3.207263 1.315815 12 H 4.301427 2.186753 2.509164 2.468180 1.077149 13 H 5.116393 3.504381 4.117161 4.082445 2.084777 14 H 3.768997 2.823604 3.571795 3.574613 2.097336 15 C 2.111654 2.595877 2.770436 3.478468 3.333321 16 H 2.468180 3.540604 3.773142 4.301427 4.302600 11 12 13 14 15 11 C 0.000000 12 H 2.064169 0.000000 13 H 1.073562 2.391915 0.000000 14 H 1.071947 3.038495 1.822025 0.000000 15 C 3.433777 4.302600 4.431507 2.894269 0.000000 16 H 4.250657 5.312011 5.220283 3.518992 1.077149 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132942 -1.342484 -0.996089 2 1 0 1.525124 -0.353271 -1.125397 3 1 0 1.469984 -2.082386 -1.697148 4 6 0 -0.271162 -0.720311 1.022015 5 1 0 -1.355557 -0.697732 0.958047 6 1 0 -0.036460 -1.167592 1.985261 7 6 0 0.271162 0.720311 1.022015 8 1 0 1.355557 0.697732 0.958047 9 1 0 0.036460 1.167592 1.985261 10 6 0 -0.271162 1.644454 -0.048714 11 6 0 -1.132942 1.342484 -0.996089 12 1 0 0.098309 2.654186 0.015965 13 1 0 -1.469984 2.082386 -1.697148 14 1 0 -1.525124 0.353271 -1.125397 15 6 0 0.271162 -1.644454 -0.048714 16 1 0 -0.098309 -2.654186 0.015965 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943751 2.5965639 2.1656742 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7674886934 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687716169 A.U. after 6 cycles Convg = 0.7429D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000001618 -0.000005591 -0.000001314 2 1 -0.000001155 0.000001411 -0.000000040 3 1 -0.000001246 -0.000000232 0.000000460 4 6 -0.000000123 -0.000003934 0.000001786 5 1 0.000002622 0.000001674 0.000001466 6 1 -0.000000205 0.000000245 -0.000000727 7 6 0.000000267 -0.000000570 -0.000004276 8 1 -0.000002740 0.000002000 0.000000565 9 1 0.000000213 -0.000000475 0.000000600 10 6 0.000001204 0.000004171 0.000006416 11 6 -0.000001305 -0.000004159 -0.000004076 12 1 0.000000108 -0.000000962 -0.000002064 13 1 0.000001243 0.000000328 -0.000000407 14 1 0.000001085 0.000000772 0.000001247 15 6 -0.000001583 0.000007583 0.000000083 16 1 -0.000000004 -0.000002262 0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007583 RMS 0.000002390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000004105 RMS 0.000001384 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 DE= -7.93D-09 DEPred=-8.19D-09 R= 9.68D-01 Trust test= 9.68D-01 RLast= 9.59D-04 DXMaxT set to 3.78D-01 ITU= 0 0 0 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00200 0.00656 0.01055 0.01728 0.02237 Eigenvalues --- 0.03204 0.03205 0.03342 0.03640 0.05173 Eigenvalues --- 0.05190 0.05291 0.05436 0.08932 0.09967 Eigenvalues --- 0.13238 0.15093 0.15550 0.15946 0.15998 Eigenvalues --- 0.16000 0.16000 0.16650 0.22000 0.22001 Eigenvalues --- 0.22274 0.24427 0.29889 0.31521 0.34725 Eigenvalues --- 0.35166 0.35404 0.35447 0.36313 0.36381 Eigenvalues --- 0.36656 0.36764 0.36818 0.36959 0.38015 Eigenvalues --- 0.63026 0.63480 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.96977894D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.87535 0.13330 -0.00201 -0.02038 0.01374 Iteration 1 RMS(Cart)= 0.00006092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48653 0.00000 0.00000 0.00000 0.00001 2.48654 R4 2.05322 0.00000 0.00000 0.00001 0.00000 2.05322 R5 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R6 2.90889 0.00000 0.00001 -0.00001 0.00000 2.90889 R7 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R8 2.05322 0.00000 0.00000 0.00001 0.00000 2.05322 R9 2.05536 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R11 2.48653 0.00000 0.00000 0.00000 0.00001 2.48654 R12 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R14 2.02569 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.03552 0.00000 0.00000 0.00000 0.00000 2.03551 A1 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A2 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A3 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A4 1.85048 0.00000 0.00000 0.00000 -0.00001 1.85047 A5 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90941 A6 1.90539 0.00000 0.00000 0.00002 0.00002 1.90540 A7 1.88477 0.00000 -0.00001 0.00000 0.00000 1.88477 A8 1.87324 0.00000 0.00001 -0.00001 0.00000 1.87324 A9 2.03178 0.00000 -0.00001 0.00000 -0.00001 2.03177 A10 1.90941 0.00000 0.00001 -0.00001 0.00000 1.90941 A11 1.88477 0.00000 -0.00001 0.00000 0.00000 1.88477 A12 2.03178 0.00000 -0.00001 0.00000 -0.00001 2.03177 A13 1.85048 0.00000 0.00000 0.00000 -0.00001 1.85047 A14 1.90539 0.00000 0.00000 0.00002 0.00002 1.90540 A15 1.87324 0.00000 0.00001 -0.00001 0.00000 1.87324 A16 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21854 A17 1.98958 0.00000 0.00000 0.00002 0.00001 1.98959 A18 2.07489 0.00000 0.00000 -0.00001 -0.00001 2.07488 A19 2.11486 0.00000 0.00000 0.00001 0.00001 2.11487 A20 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A21 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A22 2.21855 0.00000 0.00000 -0.00001 -0.00001 2.21854 A23 2.07489 0.00000 0.00000 -0.00001 -0.00001 2.07488 A24 1.98958 0.00000 0.00000 0.00002 0.00001 1.98959 D1 -0.04078 0.00000 0.00002 0.00002 0.00004 -0.04073 D2 3.12223 0.00000 0.00001 0.00000 0.00001 3.12224 D3 3.11864 0.00000 -0.00002 0.00001 -0.00001 3.11863 D4 -0.00154 0.00000 -0.00002 -0.00002 -0.00004 -0.00158 D5 -3.01667 0.00000 -0.00006 -0.00002 -0.00008 -3.01675 D6 1.25999 0.00000 -0.00005 -0.00002 -0.00007 1.25992 D7 -0.84709 0.00000 -0.00005 -0.00001 -0.00006 -0.84715 D8 1.25999 0.00000 -0.00005 -0.00002 -0.00007 1.25992 D9 -0.74654 0.00000 -0.00005 -0.00001 -0.00006 -0.74660 D10 -2.85362 0.00000 -0.00005 0.00000 -0.00005 -2.85367 D11 -0.84709 0.00000 -0.00005 -0.00001 -0.00006 -0.84715 D12 -2.85362 0.00000 -0.00005 0.00000 -0.00005 -2.85367 D13 1.32249 0.00000 -0.00005 0.00001 -0.00004 1.32245 D14 2.14379 0.00000 0.00008 0.00000 0.00007 2.14387 D15 -1.01832 0.00000 0.00008 0.00002 0.00010 -1.01822 D16 -2.14106 0.00000 0.00008 -0.00001 0.00007 -2.14099 D17 0.98001 0.00000 0.00008 0.00002 0.00010 0.98012 D18 -0.02785 0.00000 0.00007 -0.00001 0.00006 -0.02779 D19 3.09322 0.00000 0.00007 0.00002 0.00009 3.09332 D20 -0.02785 0.00000 0.00007 -0.00001 0.00006 -0.02779 D21 3.09322 0.00000 0.00007 0.00002 0.00009 3.09332 D22 2.14379 0.00000 0.00008 0.00000 0.00007 2.14387 D23 -1.01832 0.00000 0.00008 0.00002 0.00010 -1.01822 D24 -2.14106 0.00000 0.00008 -0.00001 0.00007 -2.14099 D25 0.98001 0.00000 0.00008 0.00002 0.00010 0.98012 D26 3.11864 0.00000 -0.00002 0.00001 -0.00001 3.11863 D27 -0.04078 0.00000 0.00002 0.00002 0.00004 -0.04073 D28 -0.00154 0.00000 -0.00002 -0.00002 -0.00004 -0.00158 D29 3.12223 0.00000 0.00001 0.00000 0.00001 3.12224 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000165 0.000060 NO RMS Displacement 0.000061 0.000040 NO Predicted change in Energy=-5.492089D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159307 -1.089992 -2.467924 2 1 0 -1.319457 -1.715809 -1.612487 3 1 0 -1.631652 -1.402355 -3.379985 4 6 0 0.290218 0.569198 -1.212013 5 1 0 1.354156 0.644785 -1.418993 6 1 0 -0.064570 1.589726 -1.086959 7 6 0 0.079884 -0.173776 0.119622 8 1 0 -0.980456 -0.361211 0.264767 9 1 0 0.380449 0.490994 0.926301 10 6 0 0.842925 -1.470477 0.295564 11 6 0 1.643013 -2.045488 -0.576559 12 1 0 0.703999 -1.933315 1.258231 13 1 0 2.154823 -2.959749 -0.342648 14 1 0 1.810438 -1.645782 -1.557004 15 6 0 -0.412547 -0.007508 -2.423686 16 1 0 -0.277259 0.568366 -3.323859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071946 0.000000 3 H 1.073562 1.822023 0.000000 4 C 2.536010 2.823596 3.504384 0.000000 5 H 3.229118 3.571842 4.117198 1.086517 0.000000 6 H 3.207242 3.574561 4.082433 1.087653 1.736647 7 C 3.011718 2.708547 4.084852 1.539319 2.158970 8 H 2.833850 2.339645 3.846070 2.158970 3.049179 9 H 4.048596 3.768966 5.116387 2.141645 2.544045 10 C 3.433740 2.894261 4.431460 2.595872 2.770451 11 C 3.513294 3.155640 4.358469 3.011718 2.833850 12 H 4.250569 3.518907 5.220176 3.540606 3.773173 13 H 4.358469 3.902628 5.097871 4.084852 3.846070 14 H 3.155640 3.131170 3.902628 2.708547 2.339645 15 C 1.315818 2.097337 2.084784 1.514800 2.134511 16 H 2.064167 3.038491 2.391918 2.186761 2.509157 6 7 8 9 10 6 H 0.000000 7 C 2.141645 0.000000 8 H 2.544045 1.086517 0.000000 9 H 2.336337 1.087653 1.736647 0.000000 10 C 3.478471 1.514800 2.134511 2.111654 0.000000 11 C 4.048596 2.536010 3.229118 3.207242 1.315818 12 H 4.301445 2.186761 2.509157 2.468225 1.077147 13 H 5.116387 3.504384 4.117198 4.082433 2.084784 14 H 3.768966 2.823596 3.571842 3.574561 2.097337 15 C 2.111654 2.595872 2.770451 3.478471 3.333288 16 H 2.468225 3.540606 3.773173 4.301445 4.302548 11 12 13 14 15 11 C 0.000000 12 H 2.064167 0.000000 13 H 1.073562 2.391918 0.000000 14 H 1.071946 3.038491 1.822023 0.000000 15 C 3.433740 4.302548 4.431460 2.894261 0.000000 16 H 4.250569 5.311951 5.220176 3.518907 1.077147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132970 -1.342456 -0.996078 2 1 0 1.525210 -0.353257 -1.125312 3 1 0 1.470016 -2.082336 -1.697157 4 6 0 -0.271157 -0.720312 1.022018 5 1 0 -1.355557 -0.697737 0.958091 6 1 0 -0.036426 -1.167600 1.985254 7 6 0 0.271157 0.720312 1.022018 8 1 0 1.355557 0.697737 0.958091 9 1 0 0.036426 1.167600 1.985254 10 6 0 -0.271157 1.644438 -0.048732 11 6 0 -1.132970 1.342456 -0.996078 12 1 0 0.098366 2.654153 0.015874 13 1 0 -1.470016 2.082336 -1.697157 14 1 0 -1.525210 0.353257 -1.125312 15 6 0 0.271157 -1.644438 -0.048732 16 1 0 -0.098366 -2.654153 0.015874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943210 2.5965861 2.1657091 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.7677087556 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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=4687580. SCF Done: E(RHF) = -231.687716169 A.U. after 6 cycles Convg = 0.3174D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000000209 0.000000248 0.000000155 2 1 -0.000000057 0.000000065 -0.000000061 3 1 0.000000190 -0.000000157 0.000000020 4 6 -0.000000520 -0.000001417 0.000002012 5 1 0.000000543 0.000000121 -0.000000024 6 1 -0.000000267 0.000000271 -0.000000364 7 6 0.000000534 0.000000976 -0.000002256 8 1 -0.000000547 0.000000017 0.000000101 9 1 0.000000263 -0.000000151 0.000000431 10 6 -0.000000218 -0.000000463 0.000000433 11 6 0.000000193 0.000000273 0.000000133 12 1 0.000000298 0.000000157 -0.000000060 13 1 -0.000000183 -0.000000076 -0.000000149 14 1 0.000000056 -0.000000014 0.000000089 15 6 0.000000229 0.000000132 -0.000000616 16 1 -0.000000304 0.000000018 0.000000157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002256 RMS 0.000000566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000001509 RMS 0.000000259 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 4 5 6 7 8 9 10 11 12 DE= -5.26D-10 DEPred=-5.49D-10 R= 9.57D-01 Trust test= 9.57D-01 RLast= 3.62D-04 DXMaxT set to 3.78D-01 ITU= 0 0 0 0 1 1 1 0 1 -1 0 0 Eigenvalues --- 0.00196 0.00656 0.01055 0.01728 0.02463 Eigenvalues --- 0.03204 0.03205 0.03356 0.03640 0.05172 Eigenvalues --- 0.05210 0.05291 0.05387 0.09271 0.09967 Eigenvalues --- 0.13238 0.15192 0.15494 0.15947 0.15998 Eigenvalues --- 0.16000 0.16000 0.16750 0.22000 0.22001 Eigenvalues --- 0.22222 0.24245 0.29503 0.31521 0.34756 Eigenvalues --- 0.35166 0.35226 0.35404 0.36313 0.36381 Eigenvalues --- 0.36420 0.36656 0.36818 0.36849 0.38007 Eigenvalues --- 0.63026 0.63927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.00488661D-11. DidBck=F Rises=F RFO-DIIS coefs: 0.98734 0.01374 -0.00507 0.00269 0.00129 Iteration 1 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R2 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R3 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R4 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R5 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R6 2.90889 0.00000 0.00000 0.00000 -0.00001 2.90889 R7 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R8 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R9 2.05537 0.00000 0.00000 0.00000 0.00000 2.05537 R10 2.86256 0.00000 0.00000 0.00000 0.00000 2.86256 R11 2.48654 0.00000 0.00000 0.00000 0.00000 2.48654 R12 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 R13 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R14 2.02568 0.00000 0.00000 0.00000 0.00000 2.02568 R15 2.03551 0.00000 0.00000 0.00000 0.00000 2.03551 A1 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A2 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A3 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A4 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A5 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A6 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A7 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A8 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A9 2.03177 0.00000 0.00000 0.00000 0.00000 2.03177 A10 1.90941 0.00000 0.00000 0.00000 0.00000 1.90941 A11 1.88477 0.00000 0.00000 0.00000 0.00000 1.88477 A12 2.03177 0.00000 0.00000 0.00000 0.00000 2.03177 A13 1.85047 0.00000 0.00000 0.00000 0.00000 1.85047 A14 1.90540 0.00000 0.00000 0.00000 0.00000 1.90540 A15 1.87324 0.00000 0.00000 0.00000 0.00000 1.87324 A16 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A17 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 A18 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A19 2.11487 0.00000 0.00000 0.00000 0.00000 2.11487 A20 2.13915 0.00000 0.00000 0.00000 0.00000 2.13915 A21 2.02904 0.00000 0.00000 0.00000 0.00000 2.02904 A22 2.21854 0.00000 0.00000 0.00000 0.00000 2.21854 A23 2.07488 0.00000 0.00000 0.00000 0.00000 2.07488 A24 1.98959 0.00000 0.00000 0.00000 0.00000 1.98959 D1 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04074 D2 3.12224 0.00000 0.00000 0.00000 0.00000 3.12224 D3 3.11863 0.00000 0.00000 0.00000 0.00000 3.11864 D4 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D5 -3.01675 0.00000 0.00000 0.00000 -0.00001 -3.01676 D6 1.25992 0.00000 0.00000 0.00000 -0.00001 1.25991 D7 -0.84715 0.00000 0.00000 0.00000 -0.00001 -0.84716 D8 1.25992 0.00000 0.00000 0.00000 -0.00001 1.25991 D9 -0.74660 0.00000 0.00000 0.00000 -0.00001 -0.74661 D10 -2.85367 0.00000 0.00000 0.00000 -0.00001 -2.85367 D11 -0.84715 0.00000 0.00000 0.00000 -0.00001 -0.84716 D12 -2.85367 0.00000 0.00000 0.00000 -0.00001 -2.85367 D13 1.32245 0.00000 0.00000 0.00000 0.00000 1.32245 D14 2.14387 0.00000 0.00001 0.00000 0.00001 2.14387 D15 -1.01822 0.00000 0.00001 -0.00001 0.00000 -1.01822 D16 -2.14099 0.00000 0.00001 0.00000 0.00000 -2.14098 D17 0.98012 0.00000 0.00001 -0.00001 0.00000 0.98012 D18 -0.02779 0.00000 0.00001 0.00000 0.00001 -0.02778 D19 3.09332 0.00000 0.00001 -0.00001 0.00000 3.09332 D20 -0.02779 0.00000 0.00001 0.00000 0.00001 -0.02778 D21 3.09332 0.00000 0.00001 -0.00001 0.00000 3.09332 D22 2.14387 0.00000 0.00001 0.00000 0.00001 2.14387 D23 -1.01822 0.00000 0.00001 -0.00001 0.00000 -1.01822 D24 -2.14099 0.00000 0.00001 0.00000 0.00000 -2.14098 D25 0.98012 0.00000 0.00001 -0.00001 0.00000 0.98012 D26 3.11863 0.00000 0.00000 0.00000 0.00000 3.11864 D27 -0.04073 0.00000 0.00000 0.00000 0.00000 -0.04074 D28 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D29 3.12224 0.00000 0.00000 0.00000 0.00000 3.12224 Item Value Threshold Converged? Maximum Force 0.000002 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000009 0.000060 YES RMS Displacement 0.000003 0.000040 YES Predicted change in Energy=-1.390712D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0719 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0736 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3158 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0865 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5393 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5148 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0865 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0877 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5148 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0771 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0736 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0719 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0771 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2553 -DE/DX = 0.0 ! ! A2 A(2,1,15) 122.5643 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.1731 -DE/DX = 0.0 ! ! A4 A(5,4,6) 106.0243 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.4009 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.1716 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.9894 -DE/DX = 0.0 ! ! A8 A(6,4,15) 107.3287 -DE/DX = 0.0 ! ! A9 A(7,4,15) 116.4118 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.4009 -DE/DX = 0.0 ! ! A11 A(4,7,9) 107.9894 -DE/DX = 0.0 ! ! A12 A(4,7,10) 116.4118 -DE/DX = 0.0 ! ! A13 A(8,7,9) 106.0243 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.1716 -DE/DX = 0.0 ! ! A15 A(9,7,10) 107.3287 -DE/DX = 0.0 ! ! A16 A(7,10,11) 127.1129 -DE/DX = 0.0 ! ! A17 A(7,10,12) 113.9951 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.882 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.1731 -DE/DX = 0.0 ! ! A20 A(10,11,14) 122.5643 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.2553 -DE/DX = 0.0 ! ! A22 A(1,15,4) 127.1129 -DE/DX = 0.0 ! ! A23 A(1,15,16) 118.882 -DE/DX = 0.0 ! ! A24 A(4,15,16) 113.9951 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) -2.3339 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 178.891 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) 178.6846 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.0905 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) -172.8473 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 72.1879 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -48.5382 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 72.1879 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -42.777 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -163.503 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -48.5382 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -163.503 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 75.7709 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) 122.8344 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) -58.3396 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -122.6695 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 56.1565 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -1.592 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 177.234 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -1.592 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 177.234 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) 122.8344 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) -58.3396 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) -122.6695 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) 56.1565 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) 178.6846 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) -2.3339 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) -0.0905 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) 178.891 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159307 -1.089992 -2.467924 2 1 0 -1.319457 -1.715809 -1.612487 3 1 0 -1.631652 -1.402355 -3.379985 4 6 0 0.290218 0.569198 -1.212013 5 1 0 1.354156 0.644785 -1.418993 6 1 0 -0.064570 1.589726 -1.086959 7 6 0 0.079884 -0.173776 0.119622 8 1 0 -0.980456 -0.361211 0.264767 9 1 0 0.380449 0.490994 0.926301 10 6 0 0.842925 -1.470477 0.295564 11 6 0 1.643013 -2.045488 -0.576559 12 1 0 0.703999 -1.933315 1.258231 13 1 0 2.154823 -2.959749 -0.342648 14 1 0 1.810438 -1.645782 -1.557004 15 6 0 -0.412547 -0.007508 -2.423686 16 1 0 -0.277259 0.568366 -3.323859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071946 0.000000 3 H 1.073562 1.822023 0.000000 4 C 2.536010 2.823596 3.504384 0.000000 5 H 3.229118 3.571842 4.117198 1.086517 0.000000 6 H 3.207242 3.574561 4.082433 1.087653 1.736647 7 C 3.011718 2.708547 4.084852 1.539319 2.158970 8 H 2.833850 2.339645 3.846070 2.158970 3.049179 9 H 4.048596 3.768966 5.116387 2.141645 2.544045 10 C 3.433740 2.894261 4.431460 2.595872 2.770451 11 C 3.513294 3.155640 4.358469 3.011718 2.833850 12 H 4.250569 3.518907 5.220176 3.540606 3.773173 13 H 4.358469 3.902628 5.097871 4.084852 3.846070 14 H 3.155640 3.131170 3.902628 2.708547 2.339645 15 C 1.315818 2.097337 2.084784 1.514800 2.134511 16 H 2.064167 3.038491 2.391918 2.186761 2.509157 6 7 8 9 10 6 H 0.000000 7 C 2.141645 0.000000 8 H 2.544045 1.086517 0.000000 9 H 2.336337 1.087653 1.736647 0.000000 10 C 3.478471 1.514800 2.134511 2.111654 0.000000 11 C 4.048596 2.536010 3.229118 3.207242 1.315818 12 H 4.301445 2.186761 2.509157 2.468225 1.077147 13 H 5.116387 3.504384 4.117198 4.082433 2.084784 14 H 3.768966 2.823596 3.571842 3.574561 2.097337 15 C 2.111654 2.595872 2.770451 3.478471 3.333288 16 H 2.468225 3.540606 3.773173 4.301445 4.302548 11 12 13 14 15 11 C 0.000000 12 H 2.064167 0.000000 13 H 1.073562 2.391918 0.000000 14 H 1.071946 3.038491 1.822023 0.000000 15 C 3.433740 4.302548 4.431460 2.894261 0.000000 16 H 4.250569 5.311951 5.220176 3.518907 1.077147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.132970 -1.342456 -0.996078 2 1 0 1.525210 -0.353257 -1.125312 3 1 0 1.470016 -2.082336 -1.697157 4 6 0 -0.271157 -0.720312 1.022018 5 1 0 -1.355557 -0.697737 0.958091 6 1 0 -0.036426 -1.167600 1.985254 7 6 0 0.271157 0.720312 1.022018 8 1 0 1.355557 0.697737 0.958091 9 1 0 0.036426 1.167600 1.985254 10 6 0 -0.271157 1.644438 -0.048732 11 6 0 -1.132970 1.342456 -0.996078 12 1 0 0.098366 2.654153 0.015874 13 1 0 -1.470016 2.082336 -1.697157 14 1 0 -1.525210 0.353257 -1.125312 15 6 0 0.271157 -1.644438 -0.048732 16 1 0 -0.098366 -2.654153 0.015874 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2943210 2.5965861 2.1657091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17059 -11.17048 -11.16870 -11.16845 -11.15250 Alpha occ. eigenvalues -- -11.15248 -1.09939 -1.04288 -0.97395 -0.88533 Alpha occ. eigenvalues -- -0.76331 -0.72000 -0.65809 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54560 -0.53764 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36994 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26775 0.29716 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34369 0.36163 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51504 0.52366 Alpha virt. eigenvalues -- 0.58872 0.64708 0.85309 0.90946 0.91950 Alpha virt. eigenvalues -- 0.94941 0.99228 1.03980 1.05956 1.07816 Alpha virt. eigenvalues -- 1.09172 1.09405 1.11296 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19445 1.21597 1.33702 1.33741 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38143 1.40894 1.42917 1.43968 Alpha virt. eigenvalues -- 1.44885 1.48461 1.51477 1.63183 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78140 1.99485 2.04427 2.26752 Alpha virt. eigenvalues -- 2.65527 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.202867 0.396639 0.397005 -0.069815 0.000874 0.001056 2 H 0.396639 0.455051 -0.021467 -0.002900 0.000042 0.000025 3 H 0.397005 -0.021467 0.468722 0.002537 -0.000053 -0.000058 4 C -0.069815 -0.002900 0.002537 5.429626 0.382909 0.390267 5 H 0.000874 0.000042 -0.000053 0.382909 0.509663 -0.028477 6 H 0.001056 0.000025 -0.000058 0.390267 -0.028477 0.506698 7 C -0.003162 -0.001318 0.000014 0.257386 -0.042173 -0.041962 8 H 0.002151 0.000036 -0.000044 -0.042173 0.003378 -0.001062 9 H -0.000034 0.000093 0.000000 -0.041962 -0.001062 -0.003293 10 C -0.001533 0.001306 0.000007 -0.072129 -0.002278 0.003273 11 C -0.002601 0.001271 0.000034 -0.003162 0.002151 -0.000034 12 H 0.000024 0.000027 0.000000 0.002273 0.000023 -0.000028 13 H 0.000034 0.000010 0.000000 0.000014 -0.000044 0.000000 14 H 0.001271 0.000022 0.000010 -0.001318 0.000036 0.000093 15 C 0.548277 -0.049625 -0.052361 0.268258 -0.048611 -0.050669 16 H -0.044976 0.002265 -0.002728 -0.042424 -0.000360 -0.000822 7 8 9 10 11 12 1 C -0.003162 0.002151 -0.000034 -0.001533 -0.002601 0.000024 2 H -0.001318 0.000036 0.000093 0.001306 0.001271 0.000027 3 H 0.000014 -0.000044 0.000000 0.000007 0.000034 0.000000 4 C 0.257386 -0.042173 -0.041962 -0.072129 -0.003162 0.002273 5 H -0.042173 0.003378 -0.001062 -0.002278 0.002151 0.000023 6 H -0.041962 -0.001062 -0.003293 0.003273 -0.000034 -0.000028 7 C 5.429626 0.382909 0.390267 0.268258 -0.069815 -0.042424 8 H 0.382909 0.509663 -0.028477 -0.048611 0.000874 -0.000360 9 H 0.390267 -0.028477 0.506698 -0.050669 0.001056 -0.000822 10 C 0.268258 -0.048611 -0.050669 5.255890 0.548277 0.403813 11 C -0.069815 0.000874 0.001056 0.548277 5.202867 -0.044976 12 H -0.042424 -0.000360 -0.000822 0.403813 -0.044976 0.465893 13 H 0.002537 -0.000053 -0.000058 -0.052361 0.397005 -0.002728 14 H -0.002900 0.000042 0.000025 -0.049625 0.396639 0.002265 15 C -0.072129 -0.002278 0.003273 0.003950 -0.001533 -0.000068 16 H 0.002273 0.000023 -0.000028 -0.000068 0.000024 0.000000 13 14 15 16 1 C 0.000034 0.001271 0.548277 -0.044976 2 H 0.000010 0.000022 -0.049625 0.002265 3 H 0.000000 0.000010 -0.052361 -0.002728 4 C 0.000014 -0.001318 0.268258 -0.042424 5 H -0.000044 0.000036 -0.048611 -0.000360 6 H 0.000000 0.000093 -0.050669 -0.000822 7 C 0.002537 -0.002900 -0.072129 0.002273 8 H -0.000053 0.000042 -0.002278 0.000023 9 H -0.000058 0.000025 0.003273 -0.000028 10 C -0.052361 -0.049625 0.003950 -0.000068 11 C 0.397005 0.396639 -0.001533 0.000024 12 H -0.002728 0.002265 -0.000068 0.000000 13 H 0.468722 -0.021467 0.000007 0.000000 14 H -0.021467 0.455051 0.001306 0.000027 15 C 0.000007 0.001306 5.255890 0.403813 16 H 0.000000 0.000027 0.403813 0.465893 Mulliken atomic charges: 1 1 C -0.428077 2 H 0.218524 3 H 0.208380 4 C -0.457389 5 H 0.223981 6 H 0.224993 7 C -0.457389 8 H 0.223981 9 H 0.224993 10 C -0.207500 11 C -0.428077 12 H 0.217089 13 H 0.208380 14 H 0.218524 15 C -0.207500 16 H 0.217089 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001174 4 C -0.008415 7 C -0.008415 10 C 0.009589 11 C -0.001174 15 C 0.009589 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 654.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4556 Tot= 0.4556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9735 YY= -37.2199 ZZ= -38.4497 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4258 YY= 1.3278 ZZ= 0.0980 XY= 1.6619 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 2.3608 XYY= 0.0000 XXY= 0.0000 XXZ= -3.3533 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.1948 XYZ= 3.9475 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -192.1744 YYYY= -444.0269 ZZZZ= -243.2280 XXXY= 75.6687 XXXZ= 0.0000 YYYX= 72.0895 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -116.0560 XXZZ= -67.5314 YYZZ= -113.3456 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.9599 N-N= 2.237677087556D+02 E-N=-9.857932743112D+02 KE= 2.312701106709D+02 Symmetry A KE= 1.167387107175D+02 Symmetry B KE= 1.145313999534D+02 1\1\GINC-CX1-15-36-2\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\11-Mar-2013\0\\# opt=tight hf/3-21g\\Title Card Required\\0,1\C,-1.1593070413,-1.08999 16781,-2.4679241554\H,-1.3194572105,-1.7158092315,-1.6124874705\H,-1.6 316518783,-1.4023549704,-3.3799852097\C,0.2902177262,0.5691984351,-1.2 120128418\H,1.3541564386,0.6447852867,-1.4189934799\H,-0.0645696005,1. 5897256133,-1.0869592119\C,0.0798844802,-0.1737759262,0.1196224139\H,- 0.9804556016,-0.3612113616,0.2647665107\H,0.3804488489,0.4909938313,0. 9263010419\C,0.8429248538,-1.470477201,0.2955642343\C,1.6430129595,-2. 045488481,-0.5765590141\H,0.7039992529,-1.933314725,1.2582310581\H,2.1 548233375,-2.9597487038,-0.3426483042\H,1.8104380677,-1.6457823911,-1. 5570035477\C,-0.412547389,-0.0075080093,-2.4236857357\H,-0.2772586356, 0.5683659127,-3.323859324\\Version=EM64L-G09RevC.01\State=1-A\HF=-231. 6877162\RMSD=3.174e-09\RMSF=5.658e-07\Dipole=-0.0050451,0.156807,0.086 6922\Quadrupole=-1.4915483,0.4033257,1.0882226,0.2871654,-0.6104622,-0 .5809791\PG=C02 [X(C6H10)]\\@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 1 minutes 50.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 17:52:02 2013.