Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5148. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2013 ****************************************** %chk=H:\Comp lab - physical\Part 1\SB_GAUCHE2_2.chk Default route: MaxDisk=10GB -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- Gauche conformer 2 optimization 2 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.25676 -0.73166 1.07453 C 0.25676 0.73166 1.07453 H -1.34169 -0.73572 1.079 H 0.07498 -1.21151 1.99168 H -0.07498 1.21151 1.99168 H 1.34169 0.73572 1.079 C -0.25676 1.51175 -0.10984 C 0.49938 2.13743 -0.98604 H -1.32816 1.53772 -0.21462 H 0.0792 2.68093 -1.81066 H 1.57175 2.13053 -0.91732 C 0.25676 -1.51175 -0.10984 C -0.49938 -2.13743 -0.98604 H 1.32816 -1.53772 -0.21462 H -0.0792 -2.68093 -1.81066 H -1.57175 -2.13053 -0.91732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,3) 1.0849 estimate D2E/DX2 ! ! R3 R(1,4) 1.087 estimate D2E/DX2 ! ! R4 R(1,12) 1.5083 estimate D2E/DX2 ! ! R5 R(2,5) 1.087 estimate D2E/DX2 ! ! R6 R(2,6) 1.0849 estimate D2E/DX2 ! ! R7 R(2,7) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3157 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3157 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5509 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3908 estimate D2E/DX2 ! ! A3 A(2,1,12) 112.0421 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4615 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.9842 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.2891 estimate D2E/DX2 ! ! A7 A(1,2,5) 108.3908 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.5509 estimate D2E/DX2 ! ! A9 A(1,2,7) 112.0421 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4615 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.2891 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9842 estimate D2E/DX2 ! ! A13 A(2,7,8) 124.9768 estimate D2E/DX2 ! ! A14 A(2,7,9) 115.3168 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7064 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.837 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8632 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.2996 estimate D2E/DX2 ! ! A19 A(1,12,13) 124.9768 estimate D2E/DX2 ! ! A20 A(1,12,14) 115.3168 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7064 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.837 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8632 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.2996 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 62.5215 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.4983 estimate D2E/DX2 ! ! D3 D(3,1,2,7) -58.1543 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -54.4554 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 62.5215 estimate D2E/DX2 ! ! D6 D(4,1,2,7) -175.1312 estimate D2E/DX2 ! ! D7 D(12,1,2,5) -175.1312 estimate D2E/DX2 ! ! D8 D(12,1,2,6) -58.1543 estimate D2E/DX2 ! ! D9 D(12,1,2,7) 64.193 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -123.9278 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 56.1115 estimate D2E/DX2 ! ! D12 D(3,1,12,13) -1.8274 estimate D2E/DX2 ! ! D13 D(3,1,12,14) 178.2118 estimate D2E/DX2 ! ! D14 D(4,1,12,13) 115.9186 estimate D2E/DX2 ! ! D15 D(4,1,12,14) -64.0421 estimate D2E/DX2 ! ! D16 D(1,2,7,8) -123.9278 estimate D2E/DX2 ! ! D17 D(1,2,7,9) 56.1115 estimate D2E/DX2 ! ! D18 D(5,2,7,8) 115.9186 estimate D2E/DX2 ! ! D19 D(5,2,7,9) -64.0421 estimate D2E/DX2 ! ! D20 D(6,2,7,8) -1.8274 estimate D2E/DX2 ! ! D21 D(6,2,7,9) 178.2118 estimate D2E/DX2 ! ! D22 D(2,7,8,10) -179.8422 estimate D2E/DX2 ! ! D23 D(2,7,8,11) 0.3222 estimate D2E/DX2 ! ! D24 D(9,7,8,10) 0.1169 estimate D2E/DX2 ! ! D25 D(9,7,8,11) -179.7186 estimate D2E/DX2 ! ! D26 D(1,12,13,15) -179.8422 estimate D2E/DX2 ! ! D27 D(1,12,13,16) 0.3222 estimate D2E/DX2 ! ! D28 D(14,12,13,15) 0.1169 estimate D2E/DX2 ! ! D29 D(14,12,13,16) -179.7186 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.256756 -0.731664 1.074526 2 6 0 0.256756 0.731664 1.074526 3 1 0 -1.341687 -0.735718 1.079002 4 1 0 0.074983 -1.211512 1.991680 5 1 0 -0.074983 1.211512 1.991680 6 1 0 1.341687 0.735718 1.079002 7 6 0 -0.256756 1.511752 -0.109837 8 6 0 0.499377 2.137430 -0.986037 9 1 0 -1.328162 1.537716 -0.214620 10 1 0 0.079195 2.680927 -1.810656 11 1 0 1.571747 2.130533 -0.917318 12 6 0 0.256756 -1.511752 -0.109837 13 6 0 -0.499377 -2.137430 -0.986037 14 1 0 1.328162 -1.537716 -0.214620 15 1 0 -0.079195 -2.680927 -1.810656 16 1 0 -1.571747 -2.130533 -0.917318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550814 0.000000 3 H 1.084948 2.169850 0.000000 4 H 1.086957 2.156420 1.751090 0.000000 5 H 2.156420 1.086957 2.495842 2.427660 0.000000 6 H 2.169850 1.084948 3.060330 2.495842 1.751090 7 C 2.536855 1.508293 2.764333 3.455805 2.130624 8 C 3.612389 2.506185 3.988594 4.501369 3.170806 9 H 2.821328 2.196266 2.615749 3.794052 2.558247 10 H 4.481397 3.486464 4.694943 5.441402 4.079303 11 H 3.937390 2.766492 4.548493 4.676734 3.466784 12 C 1.508293 2.536855 2.137893 2.130624 3.455805 13 C 2.506185 3.612389 2.634135 3.170806 4.501369 14 H 2.196266 2.821328 3.073232 2.558247 3.794052 15 H 3.486464 4.481397 3.705111 4.079303 5.441402 16 H 2.766492 3.937390 2.446166 3.466784 4.676734 6 7 8 9 10 6 H 0.000000 7 C 2.137893 0.000000 8 C 2.634135 1.315651 0.000000 9 H 3.073232 1.076831 2.072351 0.000000 10 H 3.705111 2.091081 1.073284 2.415557 0.000000 11 H 2.446166 2.092448 1.074592 3.042152 1.824472 12 C 2.764333 3.066801 3.760734 3.438343 4.528010 13 C 3.988594 3.760734 4.389982 3.845604 4.922530 14 H 2.615749 3.438343 3.845604 4.063784 4.680192 15 H 4.694943 4.528010 4.922530 4.680192 5.364193 16 H 4.548493 3.955688 4.744448 3.742882 5.164669 11 12 13 14 15 11 H 0.000000 12 C 3.955688 0.000000 13 C 4.744448 1.315651 0.000000 14 H 3.742882 1.076831 2.072351 0.000000 15 H 5.164669 2.091081 1.073284 2.415557 0.000000 16 H 5.295115 2.092448 1.074592 3.042152 1.824472 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 -0.256756 -0.731664 1.074526 2 6 0 0.256756 0.731664 1.074526 3 1 0 -1.341687 -0.735718 1.079002 4 1 0 0.074983 -1.211512 1.991680 5 1 0 -0.074983 1.211512 1.991680 6 1 0 1.341687 0.735718 1.079002 7 6 0 -0.256756 1.511752 -0.109837 8 6 0 0.499377 2.137430 -0.986037 9 1 0 -1.328162 1.537716 -0.214620 10 1 0 0.079195 2.680927 -1.810656 11 1 0 1.571747 2.130533 -0.917318 12 6 0 0.256756 -1.511752 -0.109837 13 6 0 -0.499377 -2.137430 -0.986037 14 1 0 1.328162 -1.537716 -0.214620 15 1 0 -0.079195 -2.680927 -1.810656 16 1 0 -1.571747 -2.130533 -0.917318 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446258 2.1865277 1.7838652 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7370893920 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.49D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.608532812 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18386 -10.18367 -10.17976 -10.17974 -10.16736 Alpha occ. eigenvalues -- -10.16736 -0.81021 -0.76657 -0.71253 -0.63021 Alpha occ. eigenvalues -- -0.55488 -0.55253 -0.46846 -0.45750 -0.43191 Alpha occ. eigenvalues -- -0.43000 -0.39517 -0.36989 -0.35444 -0.33594 Alpha occ. eigenvalues -- -0.32766 -0.25227 -0.25084 Alpha virt. eigenvalues -- 0.02964 0.03180 0.11461 0.11642 0.13432 Alpha virt. eigenvalues -- 0.14774 0.15775 0.17841 0.18515 0.19581 Alpha virt. eigenvalues -- 0.19853 0.20363 0.23872 0.29406 0.31165 Alpha virt. eigenvalues -- 0.36929 0.39080 0.48913 0.49280 0.51606 Alpha virt. eigenvalues -- 0.53756 0.53777 0.58477 0.62045 0.63270 Alpha virt. eigenvalues -- 0.65862 0.66186 0.68777 0.68809 0.71673 Alpha virt. eigenvalues -- 0.75679 0.77665 0.81315 0.86272 0.86397 Alpha virt. eigenvalues -- 0.86835 0.88984 0.90592 0.92550 0.93766 Alpha virt. eigenvalues -- 0.95163 0.96173 0.99101 0.99547 1.11884 Alpha virt. eigenvalues -- 1.12337 1.17490 1.24861 1.33254 1.36261 Alpha virt. eigenvalues -- 1.38607 1.48138 1.49711 1.61342 1.63269 Alpha virt. eigenvalues -- 1.67989 1.71174 1.76379 1.86876 1.89631 Alpha virt. eigenvalues -- 1.90127 1.96646 1.99659 2.00472 2.03515 Alpha virt. eigenvalues -- 2.13808 2.17524 2.21714 2.24344 2.26907 Alpha virt. eigenvalues -- 2.34649 2.37862 2.46500 2.48198 2.52283 Alpha virt. eigenvalues -- 2.60265 2.61664 2.78685 2.81645 2.89450 Alpha virt. eigenvalues -- 2.91910 4.09939 4.16416 4.19590 4.36675 Alpha virt. eigenvalues -- 4.38878 4.51834 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.063852 0.339658 0.369602 0.363069 -0.036518 -0.037154 2 C 0.339658 5.063852 -0.037154 -0.036518 0.363069 0.369602 3 H 0.369602 -0.037154 0.595024 -0.034810 -0.002651 0.005347 4 H 0.363069 -0.036518 -0.034810 0.599579 -0.003048 -0.002651 5 H -0.036518 0.363069 -0.002651 -0.003048 0.599579 -0.034810 6 H -0.037154 0.369602 0.005347 -0.002651 -0.034810 0.595024 7 C -0.048087 0.400167 -0.005946 0.005061 -0.035186 -0.039291 8 C -0.000997 -0.033102 0.000194 -0.000107 0.000451 -0.006834 9 H -0.001664 -0.060780 0.004149 -0.000050 -0.001326 0.005628 10 H -0.000152 0.005537 0.000004 0.000004 -0.000230 0.000044 11 H 0.000264 -0.014284 0.000017 -0.000009 0.000217 0.007302 12 C 0.400167 -0.048087 -0.039291 -0.035186 0.005061 -0.005946 13 C -0.033102 -0.000997 -0.006834 0.000451 -0.000107 0.000194 14 H -0.060780 -0.001664 0.005628 -0.001326 -0.000050 0.004149 15 H 0.005537 -0.000152 0.000044 -0.000230 0.000004 0.000004 16 H -0.014284 0.000264 0.007302 0.000217 -0.000009 0.000017 7 8 9 10 11 12 1 C -0.048087 -0.000997 -0.001664 -0.000152 0.000264 0.400167 2 C 0.400167 -0.033102 -0.060780 0.005537 -0.014284 -0.048087 3 H -0.005946 0.000194 0.004149 0.000004 0.000017 -0.039291 4 H 0.005061 -0.000107 -0.000050 0.000004 -0.000009 -0.035186 5 H -0.035186 0.000451 -0.001326 -0.000230 0.000217 0.005061 6 H -0.039291 -0.006834 0.005628 0.000044 0.007302 -0.005946 7 C 4.737526 0.697584 0.369077 -0.023838 -0.034885 0.002103 8 C 0.697584 4.993632 -0.048264 0.365811 0.370071 0.001584 9 H 0.369077 -0.048264 0.614490 -0.009171 0.006736 -0.000605 10 H -0.023838 0.365811 -0.009171 0.571814 -0.046162 -0.000030 11 H -0.034885 0.370071 0.006736 -0.046162 0.578656 -0.000018 12 C 0.002103 0.001584 -0.000605 -0.000030 -0.000018 4.737526 13 C 0.001584 -0.000215 0.000304 0.000015 0.000009 0.697584 14 H -0.000605 0.000304 0.000046 0.000001 0.000021 0.369077 15 H -0.000030 0.000015 0.000001 0.000000 0.000000 -0.023838 16 H -0.000018 0.000009 0.000021 0.000000 0.000000 -0.034885 13 14 15 16 1 C -0.033102 -0.060780 0.005537 -0.014284 2 C -0.000997 -0.001664 -0.000152 0.000264 3 H -0.006834 0.005628 0.000044 0.007302 4 H 0.000451 -0.001326 -0.000230 0.000217 5 H -0.000107 -0.000050 0.000004 -0.000009 6 H 0.000194 0.004149 0.000004 0.000017 7 C 0.001584 -0.000605 -0.000030 -0.000018 8 C -0.000215 0.000304 0.000015 0.000009 9 H 0.000304 0.000046 0.000001 0.000021 10 H 0.000015 0.000001 0.000000 0.000000 11 H 0.000009 0.000021 0.000000 0.000000 12 C 0.697584 0.369077 -0.023838 -0.034885 13 C 4.993632 -0.048264 0.365811 0.370071 14 H -0.048264 0.614490 -0.009171 0.006736 15 H 0.365811 -0.009171 0.571814 -0.046162 16 H 0.370071 0.006736 -0.046162 0.578656 Mulliken charges: 1 1 C -0.309410 2 C -0.309410 3 H 0.139377 4 H 0.145555 5 H 0.145555 6 H 0.139377 7 C -0.025216 8 C -0.340136 9 H 0.121410 10 H 0.136354 11 H 0.132066 12 C -0.025216 13 C -0.340136 14 H 0.121410 15 H 0.136354 16 H 0.132066 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024479 2 C -0.024479 7 C 0.096195 8 C -0.071716 12 C 0.096195 13 C -0.071716 Electronic spatial extent (au): = 733.6509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4318 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.7563 YY= -40.3918 ZZ= -37.4091 XY= -0.3256 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0961 YY= -2.5394 ZZ= 0.4433 XY= -0.3256 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3298 XYY= 0.0000 XXY= 0.0000 XXZ= -0.5783 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.0950 XYZ= -0.4217 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -107.6458 YYYY= -679.7645 ZZZZ= -249.9000 XXXY= -34.9527 XXXZ= 0.0000 YYYX= -41.3179 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -120.5048 XXZZ= -62.2017 YYZZ= -134.9279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -14.5768 N-N= 2.187370893920D+02 E-N=-9.797421307743D+02 KE= 2.325022544481D+02 Symmetry A KE= 1.173237578733D+02 Symmetry B KE= 1.151784965748D+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 0.009278907 0.004738250 -0.008520275 2 6 -0.009278907 -0.004738250 -0.008520275 3 1 -0.008256266 -0.000826155 0.000501244 4 1 0.001831908 -0.003363371 0.007523858 5 1 -0.001831908 0.003363371 0.007523858 6 1 0.008256266 0.000826155 0.000501244 7 6 0.000310691 -0.009597496 0.017412889 8 6 0.005566066 0.005893464 -0.008508796 9 1 -0.010262801 0.000462189 -0.001335620 10 1 -0.003743078 0.005173035 -0.007812468 11 1 0.009941190 -0.000064910 0.000739167 12 6 -0.000310691 0.009597496 0.017412889 13 6 -0.005566066 -0.005893464 -0.008508796 14 1 0.010262801 -0.000462189 -0.001335620 15 1 0.003743078 -0.005173035 -0.007812468 16 1 -0.009941190 0.000064910 0.000739167 ------------------------------------------------------------------- Cartesian Forces: Max 0.017412889 RMS 0.006962870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022364971 RMS 0.005363012 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 --- 0.03205 0.03205 0.03205 0.03205 0.04124 Eigenvalues --- 0.04124 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 0.27582 0.31523 0.31523 Eigenvalues --- 0.35167 0.35167 0.35403 0.35403 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63028 0.63028 RFO step: Lambda=-4.37957638D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03993350 RMS(Int)= 0.00019615 Iteration 2 RMS(Cart)= 0.00027159 RMS(Int)= 0.00002551 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002551 ClnCor: largest displacement from symmetrization is 3.26D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93061 0.00089 0.00000 0.00319 0.00319 2.93380 R2 2.05025 0.00826 0.00000 0.02305 0.02305 2.07330 R3 2.05405 0.00839 0.00000 0.02357 0.02357 2.07762 R4 2.85026 -0.00003 0.00000 -0.00011 -0.00011 2.85016 R5 2.05405 0.00839 0.00000 0.02357 0.02357 2.07762 R6 2.05025 0.00826 0.00000 0.02305 0.02305 2.07330 R7 2.85026 -0.00003 0.00000 -0.00011 -0.00011 2.85016 R8 2.48622 0.02236 0.00000 0.03524 0.03524 2.52146 R9 2.03492 0.01035 0.00000 0.02812 0.02812 2.06304 R10 2.02821 0.01009 0.00000 0.02708 0.02708 2.05529 R11 2.03068 0.00996 0.00000 0.02686 0.02686 2.05755 R12 2.48622 0.02236 0.00000 0.03524 0.03524 2.52146 R13 2.03492 0.01035 0.00000 0.02812 0.02812 2.06304 R14 2.02821 0.01009 0.00000 0.02708 0.02708 2.05529 R15 2.03068 0.00996 0.00000 0.02686 0.02686 2.05755 A1 1.91202 -0.00055 0.00000 0.00119 0.00114 1.91316 A2 1.89178 -0.00149 0.00000 -0.00755 -0.00758 1.88420 A3 1.95550 0.00413 0.00000 0.02160 0.02156 1.97706 A4 1.87556 0.00006 0.00000 -0.01067 -0.01070 1.86485 A5 1.91959 -0.00154 0.00000 -0.00497 -0.00506 1.91452 A6 1.90745 -0.00077 0.00000 -0.00099 -0.00098 1.90647 A7 1.89178 -0.00149 0.00000 -0.00755 -0.00758 1.88420 A8 1.91202 -0.00055 0.00000 0.00119 0.00114 1.91316 A9 1.95550 0.00413 0.00000 0.02160 0.02156 1.97706 A10 1.87556 0.00006 0.00000 -0.01067 -0.01070 1.86485 A11 1.90745 -0.00077 0.00000 -0.00099 -0.00098 1.90647 A12 1.91959 -0.00154 0.00000 -0.00497 -0.00506 1.91452 A13 2.18126 0.00156 0.00000 0.00696 0.00696 2.18822 A14 2.01266 -0.00038 0.00000 -0.00106 -0.00106 2.01160 A15 2.08927 -0.00118 0.00000 -0.00590 -0.00590 2.08337 A16 2.12646 0.00035 0.00000 0.00215 0.00215 2.12861 A17 2.12691 -0.00026 0.00000 -0.00159 -0.00159 2.12532 A18 2.02981 -0.00009 0.00000 -0.00056 -0.00056 2.02925 A19 2.18126 0.00156 0.00000 0.00696 0.00696 2.18822 A20 2.01266 -0.00038 0.00000 -0.00106 -0.00106 2.01160 A21 2.08927 -0.00118 0.00000 -0.00590 -0.00590 2.08337 A22 2.12646 0.00035 0.00000 0.00215 0.00215 2.12861 A23 2.12691 -0.00026 0.00000 -0.00159 -0.00159 2.12532 A24 2.02981 -0.00009 0.00000 -0.00056 -0.00056 2.02925 D1 1.09121 0.00013 0.00000 0.00933 0.00929 1.10050 D2 3.13284 -0.00095 0.00000 -0.00707 -0.00711 3.12573 D3 -1.01498 -0.00050 0.00000 0.00206 0.00207 -1.01291 D4 -0.95043 0.00120 0.00000 0.02572 0.02570 -0.92473 D5 1.09121 0.00013 0.00000 0.00933 0.00929 1.10050 D6 -3.05662 0.00057 0.00000 0.01846 0.01848 -3.03814 D7 -3.05662 0.00057 0.00000 0.01846 0.01848 -3.03814 D8 -1.01498 -0.00050 0.00000 0.00206 0.00207 -1.01291 D9 1.12038 -0.00005 0.00000 0.01119 0.01126 1.13164 D10 -2.16295 -0.00026 0.00000 -0.00336 -0.00334 -2.16629 D11 0.97933 -0.00028 0.00000 -0.00409 -0.00407 0.97526 D12 -0.03189 0.00077 0.00000 0.00941 0.00940 -0.02249 D13 3.11038 0.00076 0.00000 0.00869 0.00868 3.11906 D14 2.02316 -0.00051 0.00000 -0.00706 -0.00707 2.01610 D15 -1.11775 -0.00053 0.00000 -0.00778 -0.00779 -1.12554 D16 -2.16295 -0.00026 0.00000 -0.00336 -0.00334 -2.16629 D17 0.97933 -0.00028 0.00000 -0.00409 -0.00407 0.97526 D18 2.02316 -0.00051 0.00000 -0.00706 -0.00707 2.01610 D19 -1.11775 -0.00053 0.00000 -0.00778 -0.00779 -1.12554 D20 -0.03189 0.00077 0.00000 0.00941 0.00940 -0.02249 D21 3.11038 0.00076 0.00000 0.00869 0.00868 3.11906 D22 -3.13884 0.00000 0.00000 -0.00009 -0.00009 -3.13892 D23 0.00562 -0.00006 0.00000 -0.00178 -0.00178 0.00384 D24 0.00204 0.00002 0.00000 0.00067 0.00067 0.00271 D25 -3.13668 -0.00004 0.00000 -0.00103 -0.00103 -3.13771 D26 -3.13884 0.00000 0.00000 -0.00009 -0.00009 -3.13892 D27 0.00562 -0.00006 0.00000 -0.00178 -0.00178 0.00384 D28 0.00204 0.00002 0.00000 0.00067 0.00067 0.00271 D29 -3.13668 -0.00004 0.00000 -0.00103 -0.00103 -3.13771 Item Value Threshold Converged? Maximum Force 0.022365 0.000450 NO RMS Force 0.005363 0.000300 NO Maximum Displacement 0.148611 0.001800 NO RMS Displacement 0.039968 0.001200 NO Predicted change in Energy=-2.218419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.253509 -0.733689 1.063552 2 6 0 0.253509 0.733689 1.063552 3 1 0 -1.350570 -0.744324 1.071749 4 1 0 0.076748 -1.206413 1.999613 5 1 0 -0.076748 1.206413 1.999613 6 1 0 1.350570 0.744324 1.071749 7 6 0 -0.253877 1.539605 -0.105995 8 6 0 0.510153 2.191685 -0.984290 9 1 0 -1.339798 1.571280 -0.213748 10 1 0 0.083861 2.759568 -1.808116 11 1 0 1.596787 2.183546 -0.916025 12 6 0 0.253877 -1.539605 -0.105995 13 6 0 -0.510153 -2.191685 -0.984290 14 1 0 1.339798 -1.571280 -0.213748 15 1 0 -0.083861 -2.759568 -1.808116 16 1 0 -1.596787 -2.183546 -0.916025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552502 0.000000 3 H 1.097143 2.181205 0.000000 4 H 1.099432 2.161354 1.764000 0.000000 5 H 2.161354 1.099432 2.507773 2.417703 0.000000 6 H 2.181205 1.097143 3.084190 2.507773 1.764000 7 C 2.556502 1.508237 2.793948 3.476134 2.139154 8 C 3.651664 2.526911 4.038531 4.542972 3.196701 9 H 2.850333 2.207188 2.648516 3.823761 2.574372 10 H 4.534660 3.518444 4.756940 5.497987 4.115446 11 H 3.981530 2.797358 4.605495 4.722636 3.500923 12 C 1.508237 2.556502 2.143316 2.139154 3.476134 13 C 2.526911 3.651664 2.651123 3.196701 4.542972 14 H 2.207188 2.850333 3.094259 2.574372 3.823761 15 H 3.518444 4.534660 3.736227 4.115446 5.497987 16 H 2.797358 3.981530 2.466421 3.500923 4.722636 6 7 8 9 10 6 H 0.000000 7 C 2.143316 0.000000 8 C 2.651123 1.334299 0.000000 9 H 3.094259 1.091714 2.097845 0.000000 10 H 3.736227 2.121225 1.087615 2.445577 0.000000 11 H 2.466421 2.120322 1.088807 3.080843 1.848398 12 C 2.793948 3.120792 3.841823 3.497000 4.626987 13 C 4.038531 3.841823 4.500551 3.929626 5.054350 14 H 2.648516 3.497000 3.929626 4.129881 4.782849 15 H 4.756940 4.626987 5.054350 4.782849 5.521685 16 H 4.605495 4.039977 4.856594 3.828572 5.296677 11 12 13 14 15 11 H 0.000000 12 C 4.039977 0.000000 13 C 4.856594 1.334299 0.000000 14 H 3.828572 1.091714 2.097845 0.000000 15 H 5.296677 2.121225 1.087615 2.445577 0.000000 16 H 5.410214 2.120322 1.088807 3.080843 1.848398 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 -0.253627 -0.733648 1.064722 2 6 0 0.253627 0.733648 1.064722 3 1 0 -1.350690 -0.744105 1.072920 4 1 0 0.076553 -1.206425 2.000784 5 1 0 -0.076553 1.206425 2.000784 6 1 0 1.350690 0.744105 1.072920 7 6 0 -0.253627 1.539646 -0.104824 8 6 0 0.510507 2.191603 -0.983119 9 1 0 -1.339544 1.571497 -0.212577 10 1 0 0.084307 2.759555 -1.806946 11 1 0 1.597140 2.183288 -0.914855 12 6 0 0.253627 -1.539646 -0.104824 13 6 0 -0.510507 -2.191603 -0.983119 14 1 0 1.339544 -1.571497 -0.212577 15 1 0 -0.084307 -2.759555 -1.806946 16 1 0 -1.597140 -2.183288 -0.914855 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7704692 2.0981013 1.7300126 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5218930314 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.65D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000243 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610653596 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0104 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 0.001876521 0.001014455 -0.002384886 2 6 -0.001876521 -0.001014455 -0.002384886 3 1 -0.000487500 -0.000178228 0.000328804 4 1 -0.000139140 0.000026311 0.000535104 5 1 0.000139140 -0.000026311 0.000535104 6 1 0.000487500 0.000178228 0.000328804 7 6 0.001767730 -0.000436052 0.001036932 8 6 -0.000966487 -0.000377855 0.000335448 9 1 0.000041840 0.000411177 -0.000636013 10 1 -0.000076534 -0.000238671 0.000554507 11 1 -0.000286793 -0.000244619 0.000230103 12 6 -0.001767730 0.000436052 0.001036932 13 6 0.000966487 0.000377855 0.000335448 14 1 -0.000041840 -0.000411177 -0.000636013 15 1 0.000076534 0.000238671 0.000554507 16 1 0.000286793 0.000244619 0.000230103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384886 RMS 0.000857379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001923806 RMS 0.000591350 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-03 DEPred=-2.22D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 5.0454D-01 3.4189D-01 Trust test= 9.56D-01 RLast= 1.14D-01 DXMaxT set to 3.42D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00656 0.00656 0.01721 0.01721 Eigenvalues --- 0.03204 0.03205 0.03205 0.03205 0.03975 Eigenvalues --- 0.03977 0.05331 0.05387 0.09429 0.09433 Eigenvalues --- 0.12877 0.12902 0.15898 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.21660 0.21966 Eigenvalues --- 0.22000 0.22019 0.27523 0.31055 0.31523 Eigenvalues --- 0.34887 0.35167 0.35303 0.35403 0.36376 Eigenvalues --- 0.36380 0.36656 0.36704 0.36818 0.37741 Eigenvalues --- 0.63028 0.67048 RFO step: Lambda=-8.24533040D-05 EMin= 2.30316730D-03 Quartic linear search produced a step of -0.01715. Iteration 1 RMS(Cart)= 0.00635018 RMS(Int)= 0.00001831 Iteration 2 RMS(Cart)= 0.00003026 RMS(Int)= 0.00000217 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000217 ClnCor: largest displacement from symmetrization is 1.18D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93380 -0.00191 -0.00005 -0.00668 -0.00674 2.92706 R2 2.07330 0.00049 -0.00040 0.00216 0.00176 2.07506 R3 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 R4 2.85016 -0.00181 0.00000 -0.00564 -0.00564 2.84451 R5 2.07762 0.00040 -0.00040 0.00194 0.00154 2.07916 R6 2.07330 0.00049 -0.00040 0.00216 0.00176 2.07506 R7 2.85016 -0.00181 0.00000 -0.00564 -0.00564 2.84451 R8 2.52146 -0.00192 -0.00060 -0.00178 -0.00238 2.51908 R9 2.06304 0.00004 -0.00048 0.00107 0.00058 2.06362 R10 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05440 R11 2.05755 -0.00027 -0.00046 0.00020 -0.00026 2.05728 R12 2.52146 -0.00192 -0.00060 -0.00178 -0.00238 2.51908 R13 2.06304 0.00004 -0.00048 0.00107 0.00058 2.06362 R14 2.05529 -0.00051 -0.00046 -0.00043 -0.00090 2.05440 R15 2.05755 -0.00027 -0.00046 0.00020 -0.00026 2.05728 A1 1.91316 -0.00006 -0.00002 0.00052 0.00049 1.91366 A2 1.88420 -0.00035 0.00013 -0.00280 -0.00267 1.88152 A3 1.97706 0.00062 -0.00037 0.00447 0.00409 1.98115 A4 1.86485 -0.00010 0.00018 -0.00422 -0.00404 1.86082 A5 1.91452 -0.00017 0.00009 0.00039 0.00048 1.91500 A6 1.90647 0.00002 0.00002 0.00108 0.00110 1.90757 A7 1.88420 -0.00035 0.00013 -0.00280 -0.00267 1.88152 A8 1.91316 -0.00006 -0.00002 0.00052 0.00049 1.91366 A9 1.97706 0.00062 -0.00037 0.00447 0.00409 1.98115 A10 1.86485 -0.00010 0.00018 -0.00422 -0.00404 1.86082 A11 1.90647 0.00002 0.00002 0.00108 0.00110 1.90757 A12 1.91452 -0.00017 0.00009 0.00039 0.00048 1.91500 A13 2.18822 -0.00009 -0.00012 -0.00016 -0.00028 2.18794 A14 2.01160 0.00082 0.00002 0.00495 0.00496 2.01656 A15 2.08337 -0.00074 0.00010 -0.00479 -0.00469 2.07868 A16 2.12861 -0.00018 -0.00004 -0.00102 -0.00106 2.12755 A17 2.12532 -0.00026 0.00003 -0.00168 -0.00165 2.12367 A18 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 A19 2.18822 -0.00009 -0.00012 -0.00016 -0.00028 2.18794 A20 2.01160 0.00082 0.00002 0.00495 0.00496 2.01656 A21 2.08337 -0.00074 0.00010 -0.00479 -0.00469 2.07868 A22 2.12861 -0.00018 -0.00004 -0.00102 -0.00106 2.12755 A23 2.12532 -0.00026 0.00003 -0.00168 -0.00165 2.12367 A24 2.02925 0.00044 0.00001 0.00270 0.00271 2.03196 D1 1.10050 0.00001 -0.00016 0.00258 0.00242 1.10292 D2 3.12573 -0.00034 0.00012 -0.00371 -0.00359 3.12214 D3 -1.01291 -0.00017 -0.00004 0.00032 0.00029 -1.01262 D4 -0.92473 0.00036 -0.00044 0.00887 0.00843 -0.91630 D5 1.10050 0.00001 -0.00016 0.00258 0.00242 1.10292 D6 -3.03814 0.00018 -0.00032 0.00661 0.00630 -3.03184 D7 -3.03814 0.00018 -0.00032 0.00661 0.00630 -3.03184 D8 -1.01291 -0.00017 -0.00004 0.00032 0.00029 -1.01262 D9 1.13164 0.00000 -0.00019 0.00436 0.00417 1.13580 D10 -2.16629 -0.00008 0.00006 -0.00012 -0.00006 -2.16635 D11 0.97526 -0.00006 0.00007 0.00128 0.00135 0.97662 D12 -0.02249 0.00015 -0.00016 0.00399 0.00383 -0.01867 D13 3.11906 0.00017 -0.00015 0.00539 0.00524 3.12430 D14 2.01610 -0.00006 0.00012 -0.00025 -0.00013 2.01596 D15 -1.12554 -0.00004 0.00013 0.00115 0.00128 -1.12425 D16 -2.16629 -0.00008 0.00006 -0.00012 -0.00006 -2.16635 D17 0.97526 -0.00006 0.00007 0.00128 0.00135 0.97662 D18 2.01610 -0.00006 0.00012 -0.00025 -0.00013 2.01596 D19 -1.12554 -0.00004 0.00013 0.00115 0.00128 -1.12425 D20 -0.02249 0.00015 -0.00016 0.00399 0.00383 -0.01867 D21 3.11906 0.00017 -0.00015 0.00539 0.00524 3.12430 D22 -3.13892 0.00012 0.00000 0.00416 0.00416 -3.13477 D23 0.00384 0.00006 0.00003 0.00218 0.00221 0.00605 D24 0.00271 0.00010 -0.00001 0.00271 0.00270 0.00541 D25 -3.13771 0.00004 0.00002 0.00073 0.00075 -3.13696 D26 -3.13892 0.00012 0.00000 0.00416 0.00416 -3.13477 D27 0.00384 0.00006 0.00003 0.00218 0.00221 0.00605 D28 0.00271 0.00010 -0.00001 0.00271 0.00270 0.00541 D29 -3.13771 0.00004 0.00002 0.00073 0.00075 -3.13696 Item Value Threshold Converged? Maximum Force 0.001924 0.000450 NO RMS Force 0.000591 0.000300 NO Maximum Displacement 0.019751 0.001800 NO RMS Displacement 0.006337 0.001200 NO Predicted change in Energy=-4.215684D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.252197 -0.732255 1.057762 2 6 0 0.252197 0.732255 1.057762 3 1 0 -1.350158 -0.744538 1.067820 4 1 0 0.076328 -1.201196 1.997284 5 1 0 -0.076328 1.201196 1.997284 6 1 0 1.350158 0.744538 1.067820 7 6 0 -0.254195 1.541782 -0.105860 8 6 0 0.509458 2.195727 -0.981179 9 1 0 -1.339976 1.579427 -0.216209 10 1 0 0.082457 2.770020 -1.799549 11 1 0 1.595936 2.183183 -0.913329 12 6 0 0.254195 -1.541782 -0.105860 13 6 0 -0.509458 -2.195727 -0.981179 14 1 0 1.339976 -1.579427 -0.216209 15 1 0 -0.082457 -2.770020 -1.799549 16 1 0 -1.595936 -2.183183 -0.913329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548936 0.000000 3 H 1.098076 2.179119 0.000000 4 H 1.100244 2.156818 1.762755 0.000000 5 H 2.156818 1.100244 2.504481 2.407237 0.000000 6 H 2.179119 1.098076 3.083676 2.504481 1.762755 7 C 2.554460 1.505252 2.793908 3.472232 2.137955 8 C 3.648353 2.522938 4.037540 4.538495 3.194289 9 H 2.854844 2.208103 2.655117 3.825877 2.576707 10 H 4.532345 3.513621 4.756712 5.494228 4.111249 11 H 3.974994 2.792137 4.601736 4.715390 3.497490 12 C 1.505252 2.554460 2.141746 2.137955 3.472232 13 C 2.522938 3.648353 2.647853 3.194289 4.538495 14 H 2.208103 2.854844 3.095576 2.576707 3.825877 15 H 3.513621 4.532345 3.732487 4.111249 5.494228 16 H 2.792137 3.974994 2.460703 3.497490 4.715390 6 7 8 9 10 6 H 0.000000 7 C 2.141746 0.000000 8 C 2.647853 1.333040 0.000000 9 H 3.095576 1.092023 2.094138 0.000000 10 H 3.732487 2.119077 1.087139 2.438810 0.000000 11 H 2.460703 2.118109 1.088667 3.077349 1.849428 12 C 2.793908 3.125193 3.847119 3.506494 4.635701 13 C 4.037540 3.847119 4.508111 3.940397 5.067420 14 H 2.655117 3.506494 3.940397 4.142523 4.796458 15 H 4.756712 4.635701 5.067420 4.796458 5.542495 16 H 4.601736 4.040748 4.859234 3.835196 5.304396 11 12 13 14 15 11 H 0.000000 12 C 4.040748 0.000000 13 C 4.859234 1.333040 0.000000 14 H 3.835196 1.092023 2.094138 0.000000 15 H 5.304396 2.119077 1.087139 2.438810 0.000000 16 H 5.408624 2.118109 1.088667 3.077349 1.849428 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 -0.252841 -0.732033 1.059486 2 6 0 0.252841 0.732033 1.059486 3 1 0 -1.350812 -0.743351 1.069544 4 1 0 0.075273 -1.201262 1.999008 5 1 0 -0.075273 1.201262 1.999008 6 1 0 1.350812 0.743351 1.069544 7 6 0 -0.252841 1.542005 -0.104136 8 6 0 0.511387 2.195279 -0.979456 9 1 0 -1.338588 1.580603 -0.214485 10 1 0 0.084890 2.769947 -1.797826 11 1 0 1.597853 2.181781 -0.911605 12 6 0 0.252841 -1.542005 -0.104136 13 6 0 -0.511387 -2.195279 -0.979456 14 1 0 1.338588 -1.580603 -0.214485 15 1 0 -0.084890 -2.769947 -1.797826 16 1 0 -1.597853 -2.181781 -0.911605 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8070978 2.0925396 1.7294469 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6592332144 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000215 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.610703770 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0103 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 0.000573383 0.000192832 -0.000456807 2 6 -0.000573383 -0.000192832 -0.000456807 3 1 -0.000007154 -0.000105059 0.000080701 4 1 -0.000116077 -0.000029136 0.000062662 5 1 0.000116077 0.000029136 0.000062662 6 1 0.000007154 0.000105059 0.000080701 7 6 0.000219708 -0.000127381 0.000474522 8 6 0.000010405 0.000161662 -0.000226975 9 1 0.000131892 0.000093023 -0.000143527 10 1 0.000030681 -0.000133131 0.000182777 11 1 -0.000156318 -0.000043744 0.000026648 12 6 -0.000219708 0.000127381 0.000474522 13 6 -0.000010405 -0.000161662 -0.000226975 14 1 -0.000131892 -0.000093023 -0.000143527 15 1 -0.000030681 0.000133131 0.000182777 16 1 0.000156318 0.000043744 0.000026648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573383 RMS 0.000214446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000343864 RMS 0.000120525 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.02D-05 DEPred=-4.22D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 5.7498D-01 7.8053D-02 Trust test= 1.19D+00 RLast= 2.60D-02 DXMaxT set to 3.42D-01 ITU= 1 1 0 Eigenvalues --- 0.00232 0.00654 0.00656 0.01715 0.01720 Eigenvalues --- 0.03198 0.03205 0.03205 0.03217 0.03944 Eigenvalues --- 0.03977 0.04846 0.05382 0.09468 0.09525 Eigenvalues --- 0.12784 0.12931 0.14627 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16013 0.20665 0.21962 Eigenvalues --- 0.22000 0.22054 0.27942 0.30437 0.31523 Eigenvalues --- 0.35012 0.35167 0.35357 0.35403 0.36380 Eigenvalues --- 0.36422 0.36656 0.36710 0.36818 0.37295 Eigenvalues --- 0.63028 0.67619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.54535391D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23518 -0.23518 Iteration 1 RMS(Cart)= 0.00311443 RMS(Int)= 0.00000521 Iteration 2 RMS(Cart)= 0.00000868 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 ClnCor: largest displacement from symmetrization is 3.46D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92706 -0.00017 -0.00158 0.00050 -0.00109 2.92597 R2 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 R3 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 R4 2.84451 -0.00034 -0.00133 -0.00029 -0.00162 2.84289 R5 2.07916 0.00003 0.00036 -0.00006 0.00031 2.07947 R6 2.07506 0.00001 0.00041 -0.00018 0.00023 2.07529 R7 2.84451 -0.00034 -0.00133 -0.00029 -0.00162 2.84289 R8 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R9 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R10 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R11 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 R12 2.51908 -0.00007 -0.00056 0.00050 -0.00006 2.51902 R13 2.06362 -0.00011 0.00014 -0.00035 -0.00021 2.06342 R14 2.05440 -0.00022 -0.00021 -0.00043 -0.00064 2.05376 R15 2.05728 -0.00016 -0.00006 -0.00034 -0.00040 2.05688 A1 1.91366 -0.00003 0.00012 -0.00002 0.00010 1.91375 A2 1.88152 -0.00007 -0.00063 0.00056 -0.00007 1.88145 A3 1.98115 0.00033 0.00096 0.00167 0.00263 1.98379 A4 1.86082 -0.00004 -0.00095 -0.00128 -0.00223 1.85859 A5 1.91500 -0.00015 0.00011 -0.00111 -0.00100 1.91400 A6 1.90757 -0.00006 0.00026 0.00001 0.00027 1.90784 A7 1.88152 -0.00007 -0.00063 0.00056 -0.00007 1.88145 A8 1.91366 -0.00003 0.00012 -0.00002 0.00010 1.91375 A9 1.98115 0.00033 0.00096 0.00167 0.00263 1.98379 A10 1.86082 -0.00004 -0.00095 -0.00128 -0.00223 1.85859 A11 1.90757 -0.00006 0.00026 0.00001 0.00027 1.90784 A12 1.91500 -0.00015 0.00011 -0.00111 -0.00100 1.91400 A13 2.18794 0.00006 -0.00006 0.00045 0.00039 2.18833 A14 2.01656 0.00016 0.00117 0.00034 0.00151 2.01807 A15 2.07868 -0.00022 -0.00110 -0.00079 -0.00189 2.07679 A16 2.12755 -0.00005 -0.00025 -0.00018 -0.00042 2.12713 A17 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A18 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 A19 2.18794 0.00006 -0.00006 0.00045 0.00039 2.18833 A20 2.01656 0.00016 0.00117 0.00034 0.00151 2.01807 A21 2.07868 -0.00022 -0.00110 -0.00079 -0.00189 2.07679 A22 2.12755 -0.00005 -0.00025 -0.00018 -0.00042 2.12713 A23 2.12367 -0.00003 -0.00039 0.00006 -0.00033 2.12334 A24 2.03196 0.00008 0.00064 0.00012 0.00076 2.03271 D1 1.10292 0.00001 0.00057 -0.00367 -0.00310 1.09981 D2 3.12214 -0.00008 -0.00084 -0.00488 -0.00573 3.11641 D3 -1.01262 -0.00007 0.00007 -0.00515 -0.00508 -1.01770 D4 -0.91630 0.00011 0.00198 -0.00246 -0.00048 -0.91678 D5 1.10292 0.00001 0.00057 -0.00367 -0.00310 1.09981 D6 -3.03184 0.00003 0.00148 -0.00394 -0.00246 -3.03430 D7 -3.03184 0.00003 0.00148 -0.00394 -0.00246 -3.03430 D8 -1.01262 -0.00007 0.00007 -0.00515 -0.00508 -1.01770 D9 1.13580 -0.00005 0.00098 -0.00542 -0.00443 1.13137 D10 -2.16635 0.00001 -0.00001 0.00185 0.00183 -2.16452 D11 0.97662 0.00000 0.00032 0.00070 0.00102 0.97764 D12 -0.01867 0.00009 0.00090 0.00218 0.00308 -0.01558 D13 3.12430 0.00008 0.00123 0.00103 0.00227 3.12657 D14 2.01596 -0.00007 -0.00003 0.00002 -0.00001 2.01595 D15 -1.12425 -0.00008 0.00030 -0.00113 -0.00083 -1.12508 D16 -2.16635 0.00001 -0.00001 0.00185 0.00183 -2.16452 D17 0.97662 0.00000 0.00032 0.00070 0.00102 0.97764 D18 2.01596 -0.00007 -0.00003 0.00002 -0.00001 2.01595 D19 -1.12425 -0.00008 0.00030 -0.00113 -0.00083 -1.12508 D20 -0.01867 0.00009 0.00090 0.00218 0.00308 -0.01558 D21 3.12430 0.00008 0.00123 0.00103 0.00227 3.12657 D22 -3.13477 -0.00001 0.00098 -0.00131 -0.00033 -3.13509 D23 0.00605 0.00001 0.00052 -0.00040 0.00012 0.00617 D24 0.00541 0.00000 0.00063 -0.00012 0.00052 0.00592 D25 -3.13696 0.00002 0.00018 0.00079 0.00096 -3.13600 D26 -3.13477 -0.00001 0.00098 -0.00131 -0.00033 -3.13509 D27 0.00605 0.00001 0.00052 -0.00040 0.00012 0.00617 D28 0.00541 0.00000 0.00063 -0.00012 0.00052 0.00592 D29 -3.13696 0.00002 0.00018 0.00079 0.00096 -3.13600 Item Value Threshold Converged? Maximum Force 0.000344 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008269 0.001800 NO RMS Displacement 0.003116 0.001200 NO Predicted change in Energy=-3.866587D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250057 -0.732684 1.056769 2 6 0 0.250057 0.732684 1.056769 3 1 0 -1.348068 -0.748155 1.069790 4 1 0 0.080072 -1.200781 1.996340 5 1 0 -0.080072 1.200781 1.996340 6 1 0 1.348068 0.748155 1.069790 7 6 0 -0.253887 1.542661 -0.106494 8 6 0 0.510953 2.197393 -0.980140 9 1 0 -1.339156 1.580728 -0.220585 10 1 0 0.084804 2.771684 -1.798506 11 1 0 1.597098 2.184700 -0.910435 12 6 0 0.253887 -1.542661 -0.106494 13 6 0 -0.510953 -2.197393 -0.980140 14 1 0 1.339156 -1.580728 -0.220585 15 1 0 -0.084804 -2.771684 -1.798506 16 1 0 -1.597098 -2.184700 -0.910435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548359 0.000000 3 H 1.098198 2.178774 0.000000 4 H 1.100406 2.156380 1.761519 0.000000 5 H 2.156380 1.100406 2.502930 2.406896 0.000000 6 H 2.178774 1.098198 3.083521 2.502930 1.761519 7 C 2.555463 1.504394 2.797984 3.472738 2.137522 8 C 3.648764 2.522387 4.041587 4.537915 3.194053 9 H 2.858259 2.208259 2.662488 3.829589 2.577674 10 H 4.532694 3.512467 4.761251 5.493756 4.110446 11 H 3.974041 2.791552 4.604013 4.712981 3.497189 12 C 1.504394 2.555463 2.140361 2.137522 3.472738 13 C 2.522387 3.648764 2.646368 3.194053 4.537915 14 H 2.208259 2.858259 3.095064 2.577674 3.829589 15 H 3.512467 4.532694 3.730634 4.110446 5.493756 16 H 2.791552 3.974041 2.459058 3.497189 4.712981 6 7 8 9 10 6 H 0.000000 7 C 2.140361 0.000000 8 C 2.646368 1.333008 0.000000 9 H 3.095064 1.091913 2.092869 0.000000 10 H 3.730634 2.118517 1.086801 2.436364 0.000000 11 H 2.459058 2.117706 1.088453 3.076079 1.849393 12 C 2.797984 3.126827 3.849330 3.508042 4.637356 13 C 4.041587 3.849330 4.512032 3.941705 5.071131 14 H 2.662488 3.508042 3.941705 4.143447 4.796532 15 H 4.761251 4.637356 5.071131 4.796532 5.545962 16 H 4.604013 4.042742 4.863278 3.836779 5.308786 11 12 13 14 15 11 H 0.000000 12 C 4.042742 0.000000 13 C 4.863278 1.333008 0.000000 14 H 3.836779 1.091913 2.092869 0.000000 15 H 5.308786 2.118517 1.086801 2.436364 0.000000 16 H 5.412444 2.117706 1.088453 3.076079 1.849393 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 -0.251290 -0.732262 1.058620 2 6 0 0.251290 0.732262 1.058620 3 1 0 -1.349326 -0.745885 1.071642 4 1 0 0.078051 -1.200914 1.998191 5 1 0 -0.078051 1.200914 1.998191 6 1 0 1.349326 0.745885 1.071642 7 6 0 -0.251290 1.543086 -0.104642 8 6 0 0.514651 2.196530 -0.978288 9 1 0 -1.336493 1.582980 -0.218733 10 1 0 0.089469 2.771537 -1.796654 11 1 0 1.600773 2.182009 -0.908583 12 6 0 0.251290 -1.543086 -0.104642 13 6 0 -0.514651 -2.196530 -0.978288 14 1 0 1.336493 -1.582980 -0.218733 15 1 0 -0.089469 -2.771537 -1.796654 16 1 0 -1.600773 -2.182009 -0.908583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8156129 2.0898959 1.7281843 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6615978432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000453 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.610707571 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0103 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 -0.000065173 0.000025919 0.000054605 2 6 0.000065173 -0.000025919 0.000054605 3 1 -0.000000308 0.000000250 0.000001003 4 1 0.000002999 0.000038843 -0.000022274 5 1 -0.000002999 -0.000038843 -0.000022274 6 1 0.000000308 -0.000000250 0.000001003 7 6 -0.000116923 -0.000036848 -0.000001409 8 6 0.000075302 0.000008896 -0.000040472 9 1 0.000014621 0.000018301 0.000000715 10 1 -0.000005375 0.000003558 0.000011196 11 1 0.000000495 0.000010804 -0.000003364 12 6 0.000116923 0.000036848 -0.000001409 13 6 -0.000075302 -0.000008896 -0.000040472 14 1 -0.000014621 -0.000018301 0.000000715 15 1 0.000005375 -0.000003558 0.000011196 16 1 -0.000000495 -0.000010804 -0.000003364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116923 RMS 0.000037181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069781 RMS 0.000020011 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.80D-06 DEPred=-3.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 5.7498D-01 4.5045D-02 Trust test= 9.83D-01 RLast= 1.50D-02 DXMaxT set to 3.42D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00649 0.00656 0.01713 0.01728 Eigenvalues --- 0.03199 0.03205 0.03205 0.03215 0.03925 Eigenvalues --- 0.03956 0.04895 0.05375 0.09496 0.09666 Eigenvalues --- 0.12529 0.12949 0.14370 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16060 0.20854 0.21960 Eigenvalues --- 0.22000 0.22168 0.27724 0.31027 0.31523 Eigenvalues --- 0.35073 0.35167 0.35358 0.35403 0.36380 Eigenvalues --- 0.36422 0.36656 0.36710 0.36818 0.37162 Eigenvalues --- 0.63028 0.68305 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-5.52940773D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90729 0.11756 -0.02485 Iteration 1 RMS(Cart)= 0.00071432 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92597 -0.00005 -0.00007 -0.00009 -0.00016 2.92581 R2 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R3 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07937 R4 2.84289 0.00004 0.00001 0.00011 0.00012 2.84301 R5 2.07947 -0.00003 0.00001 -0.00010 -0.00009 2.07937 R6 2.07529 0.00000 0.00002 -0.00003 -0.00001 2.07529 R7 2.84289 0.00004 0.00001 0.00011 0.00012 2.84301 R8 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R9 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R10 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R11 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 R12 2.51902 0.00007 -0.00005 0.00015 0.00010 2.51912 R13 2.06342 -0.00001 0.00003 -0.00007 -0.00004 2.06338 R14 2.05376 0.00000 0.00004 -0.00005 -0.00002 2.05374 R15 2.05688 0.00000 0.00003 -0.00004 -0.00001 2.05686 A1 1.91375 0.00001 0.00000 0.00010 0.00011 1.91386 A2 1.88145 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A3 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A4 1.85859 0.00000 0.00011 -0.00005 0.00006 1.85865 A5 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A6 1.90784 0.00002 0.00000 0.00002 0.00002 1.90786 A7 1.88145 -0.00002 -0.00006 -0.00020 -0.00026 1.88120 A8 1.91375 0.00001 0.00000 0.00010 0.00011 1.91386 A9 1.98379 -0.00001 -0.00014 0.00010 -0.00004 1.98374 A10 1.85859 0.00000 0.00011 -0.00005 0.00006 1.85865 A11 1.90784 0.00002 0.00000 0.00002 0.00002 1.90786 A12 1.91400 0.00001 0.00010 0.00001 0.00012 1.91412 A13 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A14 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A15 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A16 2.12713 -0.00002 0.00001 -0.00013 -0.00012 2.12701 A17 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A18 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 A19 2.18833 -0.00003 -0.00004 -0.00006 -0.00010 2.18823 A20 2.01807 0.00002 -0.00002 0.00014 0.00012 2.01819 A21 2.07679 0.00000 0.00006 -0.00008 -0.00002 2.07677 A22 2.12713 -0.00002 0.00001 -0.00013 -0.00012 2.12701 A23 2.12334 0.00002 -0.00001 0.00013 0.00012 2.12346 A24 2.03271 0.00000 0.00000 0.00001 0.00000 2.03272 D1 1.09981 0.00000 0.00035 0.00043 0.00077 1.10059 D2 3.11641 0.00000 0.00044 0.00031 0.00075 3.11717 D3 -1.01770 0.00000 0.00048 0.00048 0.00096 -1.01675 D4 -0.91678 0.00000 0.00025 0.00054 0.00079 -0.91599 D5 1.09981 0.00000 0.00035 0.00043 0.00077 1.10059 D6 -3.03430 0.00001 0.00038 0.00059 0.00097 -3.03332 D7 -3.03430 0.00001 0.00038 0.00059 0.00097 -3.03332 D8 -1.01770 0.00000 0.00048 0.00048 0.00096 -1.01675 D9 1.13137 0.00001 0.00051 0.00064 0.00116 1.13252 D10 -2.16452 -0.00001 -0.00017 0.00004 -0.00013 -2.16465 D11 0.97764 -0.00001 -0.00006 0.00035 0.00029 0.97793 D12 -0.01558 -0.00001 -0.00019 0.00025 0.00006 -0.01552 D13 3.12657 0.00000 -0.00008 0.00057 0.00049 3.12706 D14 2.01595 0.00001 0.00000 0.00021 0.00021 2.01616 D15 -1.12508 0.00002 0.00011 0.00053 0.00063 -1.12445 D16 -2.16452 -0.00001 -0.00017 0.00004 -0.00013 -2.16465 D17 0.97764 -0.00001 -0.00006 0.00035 0.00029 0.97793 D18 2.01595 0.00001 0.00000 0.00021 0.00021 2.01616 D19 -1.12508 0.00002 0.00011 0.00053 0.00063 -1.12445 D20 -0.01558 -0.00001 -0.00019 0.00025 0.00006 -0.01552 D21 3.12657 0.00000 -0.00008 0.00057 0.00049 3.12706 D22 -3.13509 0.00001 0.00013 0.00032 0.00045 -3.13464 D23 0.00617 0.00000 0.00004 -0.00003 0.00002 0.00618 D24 0.00592 0.00000 0.00002 -0.00001 0.00001 0.00594 D25 -3.13600 -0.00001 -0.00007 -0.00035 -0.00042 -3.13642 D26 -3.13509 0.00001 0.00013 0.00032 0.00045 -3.13464 D27 0.00617 0.00000 0.00004 -0.00003 0.00002 0.00618 D28 0.00592 0.00000 0.00002 -0.00001 0.00001 0.00594 D29 -3.13600 -0.00001 -0.00007 -0.00035 -0.00042 -3.13642 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001807 0.001800 NO RMS Displacement 0.000714 0.001200 YES Predicted change in Energy=-8.245531D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250315 -0.732551 1.056561 2 6 0 0.250315 0.732551 1.056561 3 1 0 -1.348333 -0.747728 1.069192 4 1 0 0.079397 -1.200385 1.996353 5 1 0 -0.079397 1.200385 1.996353 6 1 0 1.348333 0.747728 1.069192 7 6 0 -0.254017 1.542913 -0.106345 8 6 0 0.510696 2.197614 -0.980206 9 1 0 -1.339312 1.581684 -0.219761 10 1 0 0.084258 2.772497 -1.797994 11 1 0 1.596865 2.184641 -0.911059 12 6 0 0.254017 -1.542913 -0.106345 13 6 0 -0.510696 -2.197614 -0.980206 14 1 0 1.339312 -1.581684 -0.219761 15 1 0 -0.084258 -2.772497 -1.797994 16 1 0 -1.596865 -2.184641 -0.911059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548274 0.000000 3 H 1.098195 2.178774 0.000000 4 H 1.100358 2.156076 1.761516 0.000000 5 H 2.156076 1.100358 2.502992 2.406016 0.000000 6 H 2.178774 1.098195 3.083568 2.502992 1.761516 7 C 2.555406 1.504456 2.797579 3.472490 2.137558 8 C 3.648756 2.522425 4.041170 4.537876 3.194147 9 H 2.858425 2.208379 2.662262 3.829335 2.577583 10 H 4.532746 3.512470 4.760783 5.493713 4.110400 11 H 3.974117 2.791647 4.603734 4.713189 3.497378 12 C 1.504456 2.555406 2.140498 2.137558 3.472490 13 C 2.522425 3.648756 2.646476 3.194147 4.537876 14 H 2.208379 2.858425 3.095208 2.577583 3.829335 15 H 3.512470 4.532746 3.730728 4.110400 5.493713 16 H 2.791647 3.974117 2.459244 3.497378 4.713189 6 7 8 9 10 6 H 0.000000 7 C 2.140498 0.000000 8 C 2.646476 1.333062 0.000000 9 H 3.095208 1.091893 2.092887 0.000000 10 H 3.730728 2.118486 1.086792 2.436269 0.000000 11 H 2.459244 2.117816 1.088446 3.076132 1.849381 12 C 2.797579 3.127366 3.849813 3.509226 4.638239 13 C 4.041170 3.849813 4.512345 3.943092 5.071957 14 H 2.662262 3.509226 3.943092 4.145108 4.798424 15 H 4.760783 4.638239 5.071957 4.798424 5.547554 16 H 4.603734 4.042952 4.863203 3.837894 5.309053 11 12 13 14 15 11 H 0.000000 12 C 4.042952 0.000000 13 C 4.863203 1.333062 0.000000 14 H 3.837894 1.091893 2.092887 0.000000 15 H 5.309053 2.118486 1.086792 2.436269 0.000000 16 H 5.412073 2.117816 1.088446 3.076132 1.849381 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 -0.251507 -0.732142 1.058440 2 6 0 0.251507 0.732142 1.058440 3 1 0 -1.349547 -0.745533 1.071070 4 1 0 0.077444 -1.200513 1.998231 5 1 0 -0.077444 1.200513 1.998231 6 1 0 1.349547 0.745533 1.071070 7 6 0 -0.251507 1.543324 -0.104466 8 6 0 0.514271 2.196780 -0.978328 9 1 0 -1.336736 1.583861 -0.217882 10 1 0 0.088769 2.772356 -1.796115 11 1 0 1.600418 2.182040 -0.909180 12 6 0 0.251507 -1.543324 -0.104466 13 6 0 -0.514271 -2.196780 -0.978328 14 1 0 1.336736 -1.583861 -0.217882 15 1 0 -0.088769 -2.772356 -1.796115 16 1 0 -1.600418 -2.182040 -0.909180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8161468 2.0894857 1.7280081 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of A symmetry. There are 55 symmetry adapted cartesian basis functions of B symmetry. There are 55 symmetry adapted basis functions of A symmetry. There are 55 symmetry adapted basis functions of B symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6563514022 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.63D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "H:\Comp lab - physical\Part 1\SB_GAUCHE2_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000049 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. SCF Done: E(RB3LYP) = -234.610707639 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0103 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 -0.000010259 -0.000002127 0.000011897 2 6 0.000010259 0.000002127 0.000011897 3 1 0.000003514 0.000000942 -0.000004920 4 1 0.000002799 -0.000001188 -0.000004642 5 1 -0.000002799 0.000001188 -0.000004642 6 1 -0.000003514 -0.000000942 -0.000004920 7 6 -0.000017257 0.000007359 0.000002496 8 6 0.000020481 0.000000687 0.000002929 9 1 0.000005791 0.000001470 -0.000000541 10 1 -0.000001947 -0.000000672 -0.000004758 11 1 0.000001584 -0.000002354 -0.000002462 12 6 0.000017257 -0.000007359 0.000002496 13 6 -0.000020481 -0.000000687 0.000002929 14 1 -0.000005791 -0.000001470 -0.000000541 15 1 0.000001947 0.000000672 -0.000004758 16 1 -0.000001584 0.000002354 -0.000002462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020481 RMS 0.000007021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009993 RMS 0.000003873 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.78D-08 DEPred=-8.25D-08 R= 8.22D-01 Trust test= 8.22D-01 RLast= 3.19D-03 DXMaxT set to 3.42D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00244 0.00614 0.00656 0.01713 0.01829 Eigenvalues --- 0.03203 0.03205 0.03205 0.03358 0.03925 Eigenvalues --- 0.04195 0.04870 0.05376 0.09496 0.09898 Eigenvalues --- 0.12557 0.12949 0.14266 0.15684 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20923 0.21603 Eigenvalues --- 0.21960 0.22000 0.28681 0.30480 0.31523 Eigenvalues --- 0.34870 0.35167 0.35403 0.35509 0.36369 Eigenvalues --- 0.36380 0.36656 0.36735 0.36818 0.37154 Eigenvalues --- 0.63028 0.66870 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.56287647D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00093 0.01157 -0.01952 0.00703 Iteration 1 RMS(Cart)= 0.00022386 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 3.82D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92581 0.00001 0.00003 -0.00001 0.00002 2.92583 R2 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R3 2.07937 0.00000 -0.00001 -0.00001 -0.00001 2.07936 R4 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R5 2.07937 0.00000 -0.00001 -0.00001 -0.00001 2.07936 R6 2.07529 0.00000 -0.00001 0.00000 -0.00001 2.07528 R7 2.84301 0.00001 0.00002 0.00001 0.00003 2.84304 R8 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R9 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R10 2.05374 0.00001 0.00000 0.00001 0.00001 2.05375 R11 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 R12 2.51912 0.00001 0.00002 0.00000 0.00002 2.51914 R13 2.06338 0.00000 -0.00001 -0.00001 -0.00001 2.06337 R14 2.05374 0.00001 0.00000 0.00001 0.00001 2.05375 R15 2.05686 0.00000 0.00000 0.00000 0.00000 2.05686 A1 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A2 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A3 1.98374 0.00000 0.00000 0.00000 0.00000 1.98375 A4 1.85865 0.00000 0.00000 0.00005 0.00005 1.85870 A5 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A6 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90785 A7 1.88120 0.00000 0.00002 -0.00001 0.00001 1.88120 A8 1.91386 0.00000 0.00000 0.00000 0.00000 1.91386 A9 1.98374 0.00000 0.00000 0.00000 0.00000 1.98375 A10 1.85865 0.00000 0.00000 0.00005 0.00005 1.85870 A11 1.90786 0.00000 0.00000 -0.00001 -0.00002 1.90785 A12 1.91412 0.00000 -0.00002 -0.00002 -0.00004 1.91408 A13 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A14 2.01819 0.00000 -0.00002 0.00005 0.00003 2.01822 A15 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A16 2.12701 -0.00001 0.00000 -0.00005 -0.00004 2.12696 A17 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A18 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 A19 2.18823 -0.00001 0.00001 -0.00005 -0.00004 2.18819 A20 2.01819 0.00000 -0.00002 0.00005 0.00003 2.01822 A21 2.07677 0.00000 0.00001 0.00000 0.00001 2.07677 A22 2.12701 -0.00001 0.00000 -0.00005 -0.00004 2.12696 A23 2.12346 0.00000 0.00001 0.00003 0.00004 2.12349 A24 2.03272 0.00000 -0.00001 0.00002 0.00001 2.03273 D1 1.10059 0.00000 -0.00006 -0.00005 -0.00011 1.10048 D2 3.11717 0.00000 -0.00005 0.00000 -0.00005 3.11712 D3 -1.01675 0.00000 -0.00006 -0.00003 -0.00009 -1.01684 D4 -0.91599 0.00000 -0.00006 -0.00011 -0.00017 -0.91616 D5 1.10059 0.00000 -0.00006 -0.00005 -0.00011 1.10048 D6 -3.03332 0.00000 -0.00007 -0.00008 -0.00016 -3.03348 D7 -3.03332 0.00000 -0.00007 -0.00008 -0.00016 -3.03348 D8 -1.01675 0.00000 -0.00006 -0.00003 -0.00009 -1.01684 D9 1.13252 0.00000 -0.00008 -0.00006 -0.00014 1.13238 D10 -2.16465 0.00000 0.00002 0.00026 0.00028 -2.16437 D11 0.97793 0.00000 0.00000 0.00017 0.00018 0.97810 D12 -0.01552 0.00000 0.00001 0.00024 0.00025 -0.01527 D13 3.12706 0.00000 -0.00001 0.00016 0.00015 3.12720 D14 2.01616 0.00000 0.00000 0.00028 0.00028 2.01644 D15 -1.12445 0.00000 -0.00002 0.00020 0.00018 -1.12427 D16 -2.16465 0.00000 0.00002 0.00026 0.00028 -2.16437 D17 0.97793 0.00000 0.00000 0.00017 0.00018 0.97810 D18 2.01616 0.00000 0.00000 0.00028 0.00028 2.01644 D19 -1.12445 0.00000 -0.00002 0.00020 0.00018 -1.12427 D20 -0.01552 0.00000 0.00001 0.00024 0.00025 -0.01527 D21 3.12706 0.00000 -0.00001 0.00016 0.00015 3.12720 D22 -3.13464 0.00000 -0.00003 -0.00008 -0.00012 -3.13476 D23 0.00618 0.00000 -0.00001 0.00000 -0.00002 0.00617 D24 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00592 D25 -3.13642 0.00000 0.00001 0.00008 0.00009 -3.13633 D26 -3.13464 0.00000 -0.00003 -0.00008 -0.00012 -3.13476 D27 0.00618 0.00000 -0.00001 0.00000 -0.00002 0.00617 D28 0.00594 0.00000 -0.00001 0.00000 -0.00001 0.00592 D29 -3.13642 0.00000 0.00001 0.00008 0.00009 -3.13633 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-5.120820D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5483 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0982 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1004 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5045 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1004 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0982 -DE/DX = 0.0 ! ! R7 R(2,7) 1.5045 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3331 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0919 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0868 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0884 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3331 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0919 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0884 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.656 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.7845 -DE/DX = 0.0 ! ! A3 A(2,1,12) 113.6602 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.4927 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.6709 -DE/DX = 0.0 ! ! A6 A(4,1,12) 109.3126 -DE/DX = 0.0 ! ! A7 A(1,2,5) 107.7845 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.656 -DE/DX = 0.0 ! ! A9 A(1,2,7) 113.6602 -DE/DX = 0.0 ! ! A10 A(5,2,6) 106.4927 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.3126 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.6709 -DE/DX = 0.0 ! ! A13 A(2,7,8) 125.3764 -DE/DX = 0.0 ! ! A14 A(2,7,9) 115.6337 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9899 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8686 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.6651 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.4662 -DE/DX = 0.0 ! ! A19 A(1,12,13) 125.3764 -DE/DX = 0.0 ! ! A20 A(1,12,14) 115.6337 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9899 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8686 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.6651 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.4662 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 63.0591 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 178.6005 -DE/DX = 0.0 ! ! D3 D(3,1,2,7) -58.2553 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -52.4822 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 63.0591 -DE/DX = 0.0 ! ! D6 D(4,1,2,7) -173.7967 -DE/DX = 0.0 ! ! D7 D(12,1,2,5) -173.7967 -DE/DX = 0.0 ! ! D8 D(12,1,2,6) -58.2553 -DE/DX = 0.0 ! ! D9 D(12,1,2,7) 64.8889 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) -124.0253 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) 56.0311 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) -0.8892 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) 179.1671 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) 115.5175 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) -64.4262 -DE/DX = 0.0 ! ! D16 D(1,2,7,8) -124.0253 -DE/DX = 0.0 ! ! D17 D(1,2,7,9) 56.0311 -DE/DX = 0.0 ! ! D18 D(5,2,7,8) 115.5175 -DE/DX = 0.0 ! ! D19 D(5,2,7,9) -64.4262 -DE/DX = 0.0 ! ! D20 D(6,2,7,8) -0.8892 -DE/DX = 0.0 ! ! D21 D(6,2,7,9) 179.1671 -DE/DX = 0.0 ! ! D22 D(2,7,8,10) -179.6018 -DE/DX = 0.0 ! ! D23 D(2,7,8,11) 0.3543 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.3401 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.7038 -DE/DX = 0.0 ! ! D26 D(1,12,13,15) -179.6018 -DE/DX = 0.0 ! ! D27 D(1,12,13,16) 0.3543 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.3401 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.7038 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.250315 -0.732551 1.056561 2 6 0 0.250315 0.732551 1.056561 3 1 0 -1.348333 -0.747728 1.069192 4 1 0 0.079397 -1.200385 1.996353 5 1 0 -0.079397 1.200385 1.996353 6 1 0 1.348333 0.747728 1.069192 7 6 0 -0.254017 1.542913 -0.106345 8 6 0 0.510696 2.197614 -0.980206 9 1 0 -1.339312 1.581684 -0.219761 10 1 0 0.084258 2.772497 -1.797994 11 1 0 1.596865 2.184641 -0.911059 12 6 0 0.254017 -1.542913 -0.106345 13 6 0 -0.510696 -2.197614 -0.980206 14 1 0 1.339312 -1.581684 -0.219761 15 1 0 -0.084258 -2.772497 -1.797994 16 1 0 -1.596865 -2.184641 -0.911059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548274 0.000000 3 H 1.098195 2.178774 0.000000 4 H 1.100358 2.156076 1.761516 0.000000 5 H 2.156076 1.100358 2.502992 2.406016 0.000000 6 H 2.178774 1.098195 3.083568 2.502992 1.761516 7 C 2.555406 1.504456 2.797579 3.472490 2.137558 8 C 3.648756 2.522425 4.041170 4.537876 3.194147 9 H 2.858425 2.208379 2.662262 3.829335 2.577583 10 H 4.532746 3.512470 4.760783 5.493713 4.110400 11 H 3.974117 2.791647 4.603734 4.713189 3.497378 12 C 1.504456 2.555406 2.140498 2.137558 3.472490 13 C 2.522425 3.648756 2.646476 3.194147 4.537876 14 H 2.208379 2.858425 3.095208 2.577583 3.829335 15 H 3.512470 4.532746 3.730728 4.110400 5.493713 16 H 2.791647 3.974117 2.459244 3.497378 4.713189 6 7 8 9 10 6 H 0.000000 7 C 2.140498 0.000000 8 C 2.646476 1.333062 0.000000 9 H 3.095208 1.091893 2.092887 0.000000 10 H 3.730728 2.118486 1.086792 2.436269 0.000000 11 H 2.459244 2.117816 1.088446 3.076132 1.849381 12 C 2.797579 3.127366 3.849813 3.509226 4.638239 13 C 4.041170 3.849813 4.512345 3.943092 5.071957 14 H 2.662262 3.509226 3.943092 4.145108 4.798424 15 H 4.760783 4.638239 5.071957 4.798424 5.547554 16 H 4.603734 4.042952 4.863203 3.837894 5.309053 11 12 13 14 15 11 H 0.000000 12 C 4.042952 0.000000 13 C 4.863203 1.333062 0.000000 14 H 3.837894 1.091893 2.092887 0.000000 15 H 5.309053 2.118486 1.086792 2.436269 0.000000 16 H 5.412073 2.117816 1.088446 3.076132 1.849381 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 -0.251507 -0.732142 1.058440 2 6 0 0.251507 0.732142 1.058440 3 1 0 -1.349547 -0.745533 1.071070 4 1 0 0.077444 -1.200513 1.998231 5 1 0 -0.077444 1.200513 1.998231 6 1 0 1.349547 0.745533 1.071070 7 6 0 -0.251507 1.543324 -0.104466 8 6 0 0.514271 2.196780 -0.978328 9 1 0 -1.336736 1.583861 -0.217882 10 1 0 0.088769 2.772356 -1.796115 11 1 0 1.600418 2.182040 -0.909180 12 6 0 0.251507 -1.543324 -0.104466 13 6 0 -0.514271 -2.196780 -0.978328 14 1 0 1.336736 -1.583861 -0.217882 15 1 0 -0.088769 -2.772356 -1.796115 16 1 0 -1.600418 -2.182040 -0.909180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8161468 2.0894857 1.7280081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18791 -10.18771 -10.18450 -10.18449 -10.17333 Alpha occ. eigenvalues -- -10.17333 -0.80809 -0.76347 -0.70966 -0.62942 Alpha occ. eigenvalues -- -0.55323 -0.54868 -0.46614 -0.45447 -0.42899 Alpha occ. eigenvalues -- -0.42846 -0.39377 -0.36676 -0.35619 -0.33401 Alpha occ. eigenvalues -- -0.32992 -0.25126 -0.24811 Alpha virt. eigenvalues -- 0.02500 0.02676 0.11237 0.11336 0.12986 Alpha virt. eigenvalues -- 0.14321 0.15283 0.17497 0.17979 0.18976 Alpha virt. eigenvalues -- 0.19552 0.19992 0.23965 0.29268 0.31384 Alpha virt. eigenvalues -- 0.36541 0.38767 0.48945 0.49534 0.51489 Alpha virt. eigenvalues -- 0.53728 0.53892 0.58336 0.62173 0.63053 Alpha virt. eigenvalues -- 0.65148 0.66101 0.68099 0.68230 0.71038 Alpha virt. eigenvalues -- 0.75276 0.77486 0.80885 0.85458 0.85729 Alpha virt. eigenvalues -- 0.85971 0.87881 0.89523 0.91408 0.92686 Alpha virt. eigenvalues -- 0.93915 0.95258 0.98153 0.98490 1.10933 Alpha virt. eigenvalues -- 1.12398 1.16391 1.23993 1.33576 1.34325 Alpha virt. eigenvalues -- 1.38607 1.48550 1.49221 1.61257 1.62558 Alpha virt. eigenvalues -- 1.66835 1.71074 1.75773 1.86717 1.88740 Alpha virt. eigenvalues -- 1.89363 1.95086 1.98685 1.98721 2.02320 Alpha virt. eigenvalues -- 2.12197 2.16640 2.20105 2.22312 2.25638 Alpha virt. eigenvalues -- 2.32523 2.36235 2.44817 2.46321 2.50967 Alpha virt. eigenvalues -- 2.59577 2.60967 2.76732 2.80200 2.87476 Alpha virt. eigenvalues -- 2.89943 4.08527 4.14687 4.18861 4.35840 Alpha virt. eigenvalues -- 4.38771 4.51000 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.065681 0.338007 0.367774 0.361429 -0.037190 -0.037223 2 C 0.338007 5.065681 -0.037223 -0.037190 0.361429 0.367774 3 H 0.367774 -0.037223 0.598502 -0.034725 -0.002670 0.005251 4 H 0.361429 -0.037190 -0.034725 0.603633 -0.003251 -0.002670 5 H -0.037190 0.361429 -0.002670 -0.003251 0.603633 -0.034725 6 H -0.037223 0.367774 0.005251 -0.002670 -0.034725 0.598502 7 C -0.046758 0.398283 -0.005590 0.004965 -0.035505 -0.039818 8 C -0.000671 -0.032938 0.000153 -0.000105 0.000314 -0.006564 9 H -0.001727 -0.059237 0.003978 -0.000055 -0.001375 0.005467 10 H -0.000134 0.005053 0.000004 0.000003 -0.000211 0.000050 11 H 0.000213 -0.012913 0.000015 -0.000008 0.000179 0.007172 12 C 0.398283 -0.046758 -0.039818 -0.035505 0.004965 -0.005590 13 C -0.032938 -0.000671 -0.006564 0.000314 -0.000105 0.000153 14 H -0.059237 -0.001727 0.005467 -0.001375 -0.000055 0.003978 15 H 0.005053 -0.000134 0.000050 -0.000211 0.000003 0.000004 16 H -0.012913 0.000213 0.007172 0.000179 -0.000008 0.000015 7 8 9 10 11 12 1 C -0.046758 -0.000671 -0.001727 -0.000134 0.000213 0.398283 2 C 0.398283 -0.032938 -0.059237 0.005053 -0.012913 -0.046758 3 H -0.005590 0.000153 0.003978 0.000004 0.000015 -0.039818 4 H 0.004965 -0.000105 -0.000055 0.000003 -0.000008 -0.035505 5 H -0.035505 0.000314 -0.001375 -0.000211 0.000179 0.004965 6 H -0.039818 -0.006564 0.005467 0.000050 0.007172 -0.005590 7 C 4.751725 0.686504 0.367075 -0.023812 -0.035091 0.002721 8 C 0.686504 5.005909 -0.046722 0.364672 0.368445 0.001451 9 H 0.367075 -0.046722 0.613481 -0.008360 0.006196 -0.000464 10 H -0.023812 0.364672 -0.008360 0.569673 -0.044168 -0.000024 11 H -0.035091 0.368445 0.006196 -0.044168 0.577624 -0.000007 12 C 0.002721 0.001451 -0.000464 -0.000024 -0.000007 4.751725 13 C 0.001451 -0.000156 0.000217 0.000010 0.000006 0.686504 14 H -0.000464 0.000217 0.000039 0.000001 0.000017 0.367075 15 H -0.000024 0.000010 0.000001 0.000000 0.000000 -0.023812 16 H -0.000007 0.000006 0.000017 0.000000 0.000000 -0.035091 13 14 15 16 1 C -0.032938 -0.059237 0.005053 -0.012913 2 C -0.000671 -0.001727 -0.000134 0.000213 3 H -0.006564 0.005467 0.000050 0.007172 4 H 0.000314 -0.001375 -0.000211 0.000179 5 H -0.000105 -0.000055 0.000003 -0.000008 6 H 0.000153 0.003978 0.000004 0.000015 7 C 0.001451 -0.000464 -0.000024 -0.000007 8 C -0.000156 0.000217 0.000010 0.000006 9 H 0.000217 0.000039 0.000001 0.000017 10 H 0.000010 0.000001 0.000000 0.000000 11 H 0.000006 0.000017 0.000000 0.000000 12 C 0.686504 0.367075 -0.023812 -0.035091 13 C 5.005909 -0.046722 0.364672 0.368445 14 H -0.046722 0.613481 -0.008360 0.006196 15 H 0.364672 -0.008360 0.569673 -0.044168 16 H 0.368445 0.006196 -0.044168 0.577624 Mulliken charges: 1 1 C -0.307648 2 C -0.307648 3 H 0.138225 4 H 0.144572 5 H 0.144572 6 H 0.138225 7 C -0.025656 8 C -0.340526 9 H 0.121469 10 H 0.137245 11 H 0.132320 12 C -0.025656 13 C -0.340526 14 H 0.121469 15 H 0.137245 16 H 0.132320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024851 2 C -0.024851 7 C 0.095813 8 C -0.070961 12 C 0.095813 13 C -0.070961 Electronic spatial extent (au): = 753.9907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4390 Tot= 0.4390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.8755 YY= -40.4228 ZZ= -37.5826 XY= -0.3187 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0848 YY= -2.4625 ZZ= 0.3777 XY= -0.3187 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.6809 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6144 XZZ= 0.0000 YZZ= 0.0000 YYZ= -6.9561 XYZ= -0.3998 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7686 YYYY= -711.7506 ZZZZ= -247.5952 XXXY= -37.1038 XXXZ= 0.0000 YYYX= -44.2545 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.9015 XXZZ= -62.3633 YYZZ= -139.0212 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -15.4245 N-N= 2.166563514022D+02 E-N=-9.753434158779D+02 KE= 2.322191700354D+02 Symmetry A KE= 1.172008960341D+02 Symmetry B KE= 1.150182740013D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP82|FOpt|RB3LYP|6-31G(d)|C6H10|SB4510|26- Nov-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||Gauche conformer 2 optimization 2||0,1|C,-0.2503149663,-0.7325505143,1.0565611072|C,0.25 03149663,0.7325505143,1.0565611072|H,-1.3483325928,-0.7477279372,1.069 1916367|H,0.0793968052,-1.2003853408,1.9963526455|H,-0.0793968052,1.20 03853408,1.9963526455|H,1.3483325928,0.7477279372,1.0691916367|C,-0.25 40174475,1.5429129614,-0.1063448566|C,0.5106955604,2.1976135835,-0.980 2064819|H,-1.3393118429,1.5816838659,-0.219761106|H,0.0842576558,2.772 497126,-1.7979940811|H,1.5968653191,2.1846407637,-0.9110588637|C,0.254 0174475,-1.5429129614,-0.1063448566|C,-0.5106955604,-2.1976135835,-0.9 802064819|H,1.3393118429,-1.5816838659,-0.219761106|H,-0.0842576558,-2 .772497126,-1.7979940811|H,-1.5968653191,-2.1846407637,-0.9110588637|| Version=EM64W-G09RevD.01|State=1-A|HF=-234.6107076|RMSD=4.282e-009|RMS F=7.021e-006|Dipole=0.,0.,0.1727011|Quadrupole=1.5507866,-1.8315914,0. 2808048,-0.2314362,0.,0.|PG=C02 [X(C6H10)]||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 4 minutes 26.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 13:17:38 2013.