Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9592. 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. 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 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 17-Jan-2016 ****************************************** %chk=H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321 g_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.90274 -1.97732 -0.49776 H -0.54607 -1.47292 -1.37141 H -1.97274 -1.9773 -0.49776 C -0.38942 -3.42925 -0.49776 H 0.68058 -3.42926 -0.49777 C -0.90276 -4.1552 0.75964 H -0.54607 -3.65082 1.63329 H -1.97276 -4.15517 0.75966 C -0.38947 -5.60714 0.75963 H -0.74606 -6.1115 1.63334 H -0.74628 -6.11156 -0.11396 C 1.15053 -5.60723 0.75944 H 1.50719 -6.533 1.16023 C 1.66369 -5.44068 -0.68296 H 2.42526 -6.1669 -0.87667 H 0.85397 -5.58155 -1.3681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4713 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4704 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4706 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4727 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4713 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.0001 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -60.0012 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.9988 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9988 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 59.9988 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 179.9988 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -60.0013 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 179.9936 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0073 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 59.9933 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 59.9936 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.9928 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0067 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0064 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.9927 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 179.9933 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 156.5898 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -83.4102 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 36.5899 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 156.5899 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -83.4101 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 36.5899 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -132.5149 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -12.515 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -12.515 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 107.485 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 -0.902740 -1.977316 -0.497763 2 1 0 -0.546067 -1.472917 -1.371415 3 1 0 -1.972740 -1.977302 -0.497763 4 6 0 -0.389424 -3.429248 -0.497763 5 1 0 0.680576 -3.429260 -0.497766 6 6 0 -0.902764 -4.155203 0.759643 7 1 0 -0.546071 -3.650816 1.633293 8 1 0 -1.972764 -4.155171 0.759657 9 6 0 -0.389474 -5.607144 0.759628 10 1 0 -0.746060 -6.111496 1.633341 11 1 0 -0.746276 -6.111558 -0.113962 12 6 0 1.150526 -5.607229 0.759437 13 1 0 1.507191 -6.533001 1.160234 14 6 0 1.663690 -5.440682 -0.682965 15 1 0 2.425259 -6.166898 -0.876674 16 1 0 0.853975 -5.581555 -1.368104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468844 3.024610 1.070000 0.000000 6 C 2.514809 3.444314 2.732979 1.540000 2.148263 7 H 2.732987 3.710999 3.062259 2.148263 2.468838 8 H 2.732967 3.710986 2.514800 2.148263 3.024611 9 C 3.875581 4.653783 4.154939 2.514809 2.732988 10 H 4.653773 5.530368 4.810188 3.444307 3.710970 11 H 4.154966 4.810224 4.329386 2.733027 3.062341 12 C 4.355770 4.950909 4.950931 2.948831 2.558312 13 H 5.413962 6.019099 5.967685 3.997422 3.614618 14 C 4.314600 4.593490 5.025229 2.880182 2.246471 15 H 5.363931 5.577365 6.085941 3.944711 3.268356 16 H 4.102935 4.340625 4.662450 2.633621 2.328073 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148252 2.468794 2.468873 1.070000 0.000000 11 H 2.148255 3.024605 2.468791 1.070000 1.747303 12 C 2.514832 2.733061 3.444331 1.540000 2.148263 13 H 3.409146 3.570246 4.233748 2.148263 2.340649 14 C 3.212516 3.667658 4.117948 2.514809 3.409129 15 H 4.219027 4.632430 5.105607 3.303563 4.044813 16 H 3.106109 3.833571 3.814759 2.464561 3.442328 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.622843 1.070000 0.000000 14 C 2.565497 1.540000 2.148263 0.000000 15 H 3.262427 2.148263 2.264039 1.070000 0.000000 16 H 2.101089 2.148263 2.779287 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603951 -0.480394 -0.196230 2 1 0 -2.978003 -1.465372 -0.009672 3 1 0 -3.152372 0.226488 0.390670 4 6 0 -1.113093 -0.416817 0.184429 5 1 0 -0.564673 -1.123701 -0.402470 6 6 0 -0.574736 1.000813 -0.084078 7 1 0 -0.688098 1.234724 -1.122026 8 1 0 -1.123171 1.707699 0.502804 9 6 0 0.916113 1.064399 0.296611 10 1 0 1.290180 2.049350 0.109941 11 1 0 1.029451 0.830610 1.334588 12 6 0 1.705458 0.046903 -0.547924 13 1 0 2.730893 0.347631 -0.602195 14 6 0 1.612452 -1.344510 0.105467 15 1 0 2.587977 -1.781346 0.154712 16 1 0 1.214357 -1.248453 1.093998 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2450126 2.2277721 1.7679092 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2676741599 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 canonical form, NReq=4784808. 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) = -233.142840303 A.U. after 15 cycles NFock= 15 Conv=0.74D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.14764 -10.13720 -10.13495 -10.12588 -10.11833 Alpha occ. eigenvalues -- -10.11642 -0.81484 -0.74980 -0.69988 -0.63450 Alpha occ. eigenvalues -- -0.56771 -0.55294 -0.46596 -0.46219 -0.42060 Alpha occ. eigenvalues -- -0.40430 -0.38032 -0.37611 -0.35790 -0.31699 Alpha occ. eigenvalues -- -0.31495 -0.24318 -0.23235 Alpha virt. eigenvalues -- -0.07848 -0.06029 0.12514 0.15196 0.15411 Alpha virt. eigenvalues -- 0.16755 0.18717 0.19990 0.20891 0.21351 Alpha virt. eigenvalues -- 0.23081 0.23977 0.26051 0.26450 0.28363 Alpha virt. eigenvalues -- 0.29551 0.31454 0.67455 0.68713 0.70966 Alpha virt. eigenvalues -- 0.72552 0.74043 0.74542 0.75287 0.76273 Alpha virt. eigenvalues -- 0.77817 0.80320 0.80812 0.82871 0.84615 Alpha virt. eigenvalues -- 0.88713 0.94111 0.99056 1.03218 1.04955 Alpha virt. eigenvalues -- 1.07350 1.08923 1.09615 1.12791 1.13316 Alpha virt. eigenvalues -- 1.15919 1.16237 1.20558 1.22562 1.32925 Alpha virt. eigenvalues -- 1.57101 1.62272 1.80993 1.94352 2.10519 Alpha virt. eigenvalues -- 2.30657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373649 0.353715 0.352743 0.446013 -0.041571 -0.078908 2 H 0.353715 0.541041 -0.043387 -0.043874 -0.003210 0.004193 3 H 0.352743 -0.043387 0.548328 -0.049622 0.003516 -0.005324 4 C 0.446013 -0.043874 -0.049622 5.445303 0.338124 0.277336 5 H -0.041571 -0.003210 0.003516 0.338124 0.508054 -0.062139 6 C -0.078908 0.004193 -0.005324 0.277336 -0.062139 5.440398 7 H -0.008428 0.000097 0.000358 -0.040753 0.001218 0.380014 8 H -0.002439 -0.000041 0.003892 -0.044644 0.004007 0.365520 9 C 0.004622 -0.000129 -0.000058 -0.078329 -0.001642 0.234551 10 H -0.000091 0.000001 -0.000001 0.004122 -0.000159 -0.031595 11 H 0.000153 0.000002 -0.000003 -0.002923 0.000731 -0.041150 12 C 0.000231 0.000003 -0.000004 -0.013305 0.004523 -0.081539 13 H 0.000000 0.000000 0.000000 0.000174 0.000123 0.003129 14 C 0.000088 0.000022 -0.000007 -0.008663 0.009600 0.001417 15 H -0.000004 0.000000 0.000000 0.000423 0.000689 0.000032 16 H 0.000198 0.000002 -0.000007 -0.001833 -0.003592 0.000994 7 8 9 10 11 12 1 C -0.008428 -0.002439 0.004622 -0.000091 0.000153 0.000231 2 H 0.000097 -0.000041 -0.000129 0.000001 0.000002 0.000003 3 H 0.000358 0.003892 -0.000058 -0.000001 -0.000003 -0.000004 4 C -0.040753 -0.044644 -0.078329 0.004122 -0.002923 -0.013305 5 H 0.001218 0.004007 -0.001642 -0.000159 0.000731 0.004523 6 C 0.380014 0.365520 0.234551 -0.031595 -0.041150 -0.081539 7 H 0.504485 -0.026139 -0.045955 -0.002351 0.004029 -0.000534 8 H -0.026139 0.536071 -0.036531 -0.002854 -0.002091 0.004257 9 C -0.045955 -0.036531 5.474612 0.368105 0.377085 0.275587 10 H -0.002351 -0.002854 0.368105 0.536545 -0.032156 -0.040677 11 H 0.004029 -0.002091 0.377085 -0.032156 0.536461 -0.044306 12 C -0.000534 0.004257 0.275587 -0.040677 -0.044306 5.422707 13 H 0.000140 -0.000074 -0.057969 -0.002841 0.003870 0.368383 14 C 0.000131 -0.000179 -0.086390 0.004745 -0.016395 0.413515 15 H -0.000002 0.000002 0.005116 -0.000183 -0.000033 -0.041787 16 H 0.000091 -0.000123 -0.004567 0.000048 0.005383 -0.054560 13 14 15 16 1 C 0.000000 0.000088 -0.000004 0.000198 2 H 0.000000 0.000022 0.000000 0.000002 3 H 0.000000 -0.000007 0.000000 -0.000007 4 C 0.000174 -0.008663 0.000423 -0.001833 5 H 0.000123 0.009600 0.000689 -0.003592 6 C 0.003129 0.001417 0.000032 0.000994 7 H 0.000140 0.000131 -0.000002 0.000091 8 H -0.000074 -0.000179 0.000002 -0.000123 9 C -0.057969 -0.086390 0.005116 -0.004567 10 H -0.002841 0.004745 -0.000183 0.000048 11 H 0.003870 -0.016395 -0.000033 0.005383 12 C 0.368383 0.413515 -0.041787 -0.054560 13 H 0.513297 -0.045255 -0.002676 0.005412 14 C -0.045255 5.415401 0.358559 0.366290 15 H -0.002676 0.358559 0.529747 -0.044669 16 H 0.005412 0.366290 -0.044669 0.520597 Mulliken charges: 1 1 C -0.399970 2 H 0.191565 3 H 0.189576 4 C -0.227550 5 H 0.241727 6 C -0.406930 7 H 0.233597 8 H 0.201365 9 C -0.428108 10 H 0.199342 11 H 0.211343 12 C -0.212492 13 H 0.214289 14 C -0.412880 15 H 0.194788 16 H 0.210337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018829 4 C 0.014177 6 C 0.028031 9 C -0.017422 12 C 0.001797 14 C -0.007755 Electronic spatial extent (au): = 726.1905 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9628 Y= 0.8598 Z= 1.0248 Tot= 1.6482 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5673 YY= -39.0229 ZZ= -40.3523 XY= 0.0998 XZ= 0.1310 YZ= -0.6954 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0802 YY= -0.3754 ZZ= -1.7048 XY= 0.0998 XZ= 0.1310 YZ= -0.6954 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.2777 YYY= 5.4959 ZZZ= 3.5619 XYY= -0.9797 XXY= -0.5078 XXZ= 5.8904 XZZ= 1.5565 YZZ= 1.8112 YYZ= 1.1555 XYZ= -1.7420 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -640.8114 YYYY= -257.8082 ZZZZ= -77.7607 XXXY= -1.0928 XXXZ= -14.0592 YYYX= 6.2304 YYYZ= -1.7529 ZZZX= 4.8466 ZZZY= -2.3135 XXYY= -146.3882 XXZZ= -134.6928 YYZZ= -55.7713 XXYZ= -2.8581 YYXZ= 1.3181 ZZXY= -2.6363 N-N= 2.172676741599D+02 E-N=-9.733128584493D+02 KE= 2.310069485396D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.018887194 -0.126062954 -0.057092734 2 1 0.015791465 0.024891348 -0.002336491 3 1 -0.019052548 0.012678742 0.019956277 4 6 -0.032528776 0.136687468 0.074175309 5 1 0.015106244 -0.009204872 -0.022421377 6 6 -0.000786003 -0.024969811 -0.033138370 7 1 0.006782253 0.007748583 0.012146167 8 1 -0.018798569 0.001618052 0.002484687 9 6 0.015823635 0.028822953 0.022432330 10 1 -0.006877079 -0.009287138 0.014368788 11 1 -0.007578494 -0.008745906 -0.011576854 12 6 -0.003573489 -0.020732828 -0.141074413 13 1 0.029595608 0.004310256 0.028487480 14 6 -0.035954012 -0.054681473 0.116484343 15 1 0.029453868 0.007994763 -0.004976940 16 1 -0.006291297 0.028932816 -0.017918201 ------------------------------------------------------------------- Cartesian Forces: Max 0.141074413 RMS 0.044241305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093838577 RMS 0.024439496 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 --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04356 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.11123 0.11123 0.12376 0.12376 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.31668355D-01 EMin= 2.36824037D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.577 Iteration 1 RMS(Cart)= 0.11606831 RMS(Int)= 0.00612508 Iteration 2 RMS(Cart)= 0.00787122 RMS(Int)= 0.00203501 Iteration 3 RMS(Cart)= 0.00004117 RMS(Int)= 0.00203480 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00203480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01890 0.00000 0.02165 0.02165 2.04366 R2 2.02201 0.01905 0.00000 0.02182 0.02182 2.04383 R3 2.91018 -0.08864 0.00000 -0.12274 -0.12274 2.78744 R4 2.02201 0.01511 0.00000 0.01730 0.01730 2.03931 R5 2.91018 0.00775 0.00000 0.01073 0.01073 2.92091 R6 2.02201 0.01583 0.00000 0.01813 0.01813 2.04014 R7 2.02201 0.01880 0.00000 0.02153 0.02153 2.04354 R8 2.91018 0.02692 0.00000 0.03727 0.03727 2.94745 R9 2.02201 0.01840 0.00000 0.02108 0.02108 2.04308 R10 2.02201 0.01610 0.00000 0.01844 0.01844 2.04045 R11 2.91018 0.01324 0.00000 0.01833 0.01833 2.92851 R12 2.02201 0.01681 0.00000 0.01925 0.01925 2.04126 R13 2.91018 -0.09384 0.00000 -0.12993 -0.12993 2.78024 R14 2.02201 0.01644 0.00000 0.01883 0.01883 2.04083 R15 2.02201 0.01242 0.00000 0.01423 0.01423 2.03624 A1 1.91063 0.00215 0.00000 0.02699 0.02161 1.93224 A2 1.91063 0.02661 0.00000 0.06402 0.06072 1.97135 A3 1.91063 0.02671 0.00000 0.06423 0.06093 1.97156 A4 1.91063 -0.00486 0.00000 0.01237 0.00899 1.91962 A5 1.91063 0.04311 0.00000 0.07659 0.07446 1.98510 A6 1.91063 0.00326 0.00000 0.02919 0.02666 1.93729 A7 1.91063 -0.01209 0.00000 -0.01826 -0.01848 1.89216 A8 1.91063 -0.01205 0.00000 -0.01933 -0.01931 1.89132 A9 1.91063 0.04001 0.00000 0.06786 0.06793 1.97857 A10 1.91063 0.00484 0.00000 0.00082 0.00037 1.91100 A11 1.91063 -0.00921 0.00000 -0.01246 -0.01254 1.89810 A12 1.91063 -0.01150 0.00000 -0.01863 -0.01857 1.89207 A13 1.91062 -0.01359 0.00000 -0.02628 -0.02601 1.88461 A14 1.91062 -0.00627 0.00000 -0.00456 -0.00504 1.90558 A15 1.91066 0.03674 0.00000 0.06263 0.06259 1.97325 A16 1.91063 0.00376 0.00000 -0.00140 -0.00174 1.90889 A17 1.91063 -0.01225 0.00000 -0.02256 -0.02218 1.88845 A18 1.91063 -0.00839 0.00000 -0.00782 -0.00839 1.90225 A19 1.91063 0.00690 0.00000 0.04323 0.04015 1.95078 A20 1.91063 0.05944 0.00000 0.10355 0.10037 2.01100 A21 1.91063 -0.01439 0.00000 -0.00444 -0.01001 1.90062 A22 1.91063 0.02482 0.00000 0.06342 0.05875 1.96938 A23 1.91063 0.03300 0.00000 0.07960 0.07498 1.98561 A24 1.91063 0.00734 0.00000 0.04313 0.03578 1.94642 D1 1.04720 -0.03086 0.00000 -0.09876 -0.10102 0.94617 D2 3.14159 -0.00344 0.00000 -0.00854 -0.01020 3.13139 D3 3.14159 0.00443 0.00000 0.01283 0.01449 -3.12711 D4 -1.04720 0.03185 0.00000 0.10305 0.10531 -0.94189 D5 -1.04722 -0.00845 0.00000 -0.03670 -0.03757 -1.08479 D6 1.04718 -0.01730 0.00000 -0.05872 -0.05930 0.98788 D7 3.14157 -0.01427 0.00000 -0.05182 -0.05254 3.08903 D8 1.04718 0.01400 0.00000 0.04322 0.04380 1.09097 D9 3.14157 0.00515 0.00000 0.02120 0.02207 -3.11954 D10 -1.04722 0.00818 0.00000 0.02811 0.02883 -1.01839 D11 3.14148 0.00370 0.00000 0.01108 0.01099 -3.13071 D12 -1.04732 -0.00386 0.00000 -0.00953 -0.00952 -1.05684 D13 1.04708 0.00452 0.00000 0.01645 0.01671 1.06379 D14 1.04709 -0.00036 0.00000 -0.00048 -0.00062 1.04647 D15 3.14147 -0.00791 0.00000 -0.02109 -0.02113 3.12034 D16 -1.04732 0.00046 0.00000 0.00489 0.00511 -1.04221 D17 -1.04731 0.00639 0.00000 0.01755 0.01733 -1.02998 D18 1.04707 -0.00116 0.00000 -0.00305 -0.00318 1.04389 D19 3.14147 0.00722 0.00000 0.02293 0.02305 -3.11866 D20 2.73301 -0.01861 0.00000 -0.06848 -0.07006 2.66294 D21 -1.45578 0.00439 0.00000 0.01596 0.01727 -1.43851 D22 0.63861 -0.01697 0.00000 -0.06083 -0.06214 0.57647 D23 2.73301 0.00603 0.00000 0.02362 0.02519 2.75820 D24 -1.45578 -0.00894 0.00000 -0.04051 -0.04195 -1.49773 D25 0.63861 0.01407 0.00000 0.04394 0.04539 0.68400 D26 -2.31282 -0.03791 0.00000 -0.11707 -0.11945 -2.43227 D27 -0.21843 0.00649 0.00000 0.02334 0.02619 -0.19224 D28 -0.21843 -0.00187 0.00000 -0.00343 -0.00628 -0.22471 D29 1.87597 0.04253 0.00000 0.13698 0.13936 2.01532 Item Value Threshold Converged? Maximum Force 0.093839 0.000450 NO RMS Force 0.024439 0.000300 NO Maximum Displacement 0.365004 0.001800 NO RMS Displacement 0.117157 0.001200 NO Predicted change in Energy=-6.530419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.981508 -1.941901 -0.524075 2 1 0 -0.664167 -1.389600 -1.398037 3 1 0 -2.056226 -1.895708 -0.411855 4 6 0 -0.458508 -3.320789 -0.493841 5 1 0 0.615863 -3.310075 -0.594779 6 6 0 -0.889496 -4.122469 0.755431 7 1 0 -0.491534 -3.630659 1.630230 8 1 0 -1.969847 -4.124696 0.802841 9 6 0 -0.394020 -5.601344 0.742627 10 1 0 -0.750836 -6.080673 1.643636 11 1 0 -0.805697 -6.105978 -0.118621 12 6 0 1.150455 -5.723762 0.708338 13 1 0 1.489617 -6.643608 1.161829 14 6 0 1.759994 -5.596628 -0.624648 15 1 0 2.565624 -6.297579 -0.785730 16 1 0 1.047126 -5.621327 -1.432287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081457 0.000000 3 H 1.081548 1.779474 0.000000 4 C 1.475051 2.142278 2.142494 0.000000 5 H 2.104399 2.443752 3.028854 1.079156 0.000000 6 C 2.529917 3.486656 2.771693 1.545678 2.179256 7 H 2.780829 3.771279 3.102971 2.146808 2.505946 8 H 2.738999 3.745586 2.539948 2.147509 3.050057 9 C 3.916785 4.732252 4.222262 2.594984 2.838738 10 H 4.677779 5.591552 4.841799 3.503031 3.815046 11 H 4.187462 4.888881 4.401838 2.831714 3.172480 12 C 4.512935 5.149235 5.117776 3.131817 2.794599 13 H 5.572682 6.228668 6.131235 4.192560 3.868017 14 C 4.569790 4.916683 5.320303 3.180928 2.557000 15 H 5.623393 5.907176 6.393571 4.253452 3.572563 16 H 4.298649 4.564779 4.955029 2.905183 2.495855 6 7 8 9 10 6 C 0.000000 7 H 1.079594 0.000000 8 H 1.081394 1.764669 0.000000 9 C 1.559722 2.163550 2.160404 0.000000 10 H 2.154692 2.463734 2.453319 1.081153 0.000000 11 H 2.169169 3.047028 2.475847 1.079760 1.763293 12 C 2.593792 2.815509 3.507454 1.549699 2.148738 13 H 3.490197 3.636237 4.294378 2.193202 2.359801 14 C 3.331300 3.744180 4.256293 2.551321 3.418140 15 H 4.363959 4.721815 5.274039 3.402957 4.116768 16 H 3.283776 3.963488 4.042008 2.609128 3.592349 11 12 13 14 15 11 H 0.000000 12 C 2.157889 0.000000 13 H 2.682735 1.080186 0.000000 14 C 2.664258 1.471241 2.088246 0.000000 15 H 3.442028 2.136401 2.251780 1.079963 0.000000 16 H 2.322404 2.145564 2.823171 1.077530 1.783589 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672858 -0.517902 -0.160374 2 1 0 -3.086324 -1.499647 0.026102 3 1 0 -3.262726 0.244877 0.329492 4 6 0 -1.235875 -0.428588 0.160375 5 1 0 -0.692447 -1.200064 -0.363159 6 6 0 -0.622689 0.963666 -0.113031 7 1 0 -0.708741 1.172837 -1.168667 8 1 0 -1.183559 1.699007 0.447423 9 6 0 0.877961 1.070257 0.298576 10 1 0 1.213003 2.075009 0.081522 11 1 0 0.969367 0.883278 1.358088 12 6 0 1.789698 0.079614 -0.468840 13 1 0 2.801199 0.449145 -0.553191 14 6 0 1.825569 -1.287783 0.072908 15 1 0 2.816752 -1.716487 0.063505 16 1 0 1.362641 -1.383543 1.041205 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4630614 2.0301668 1.6412831 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.1496340883 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000573 0.001261 -0.012873 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.206990048 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003549627 -0.104568460 -0.052435332 2 1 0.012190180 0.016581759 0.004611273 3 1 -0.006952459 0.010623534 0.017697410 4 6 -0.012386751 0.106874642 0.065506923 5 1 0.008821468 -0.012994402 -0.020183904 6 6 -0.001030502 -0.019751148 -0.027243504 7 1 0.003988416 0.004602079 0.007492883 8 1 -0.010513465 0.001049771 0.004182124 9 6 0.016805230 0.025490088 0.013672145 10 1 -0.005014806 -0.005358299 0.007034376 11 1 -0.004836571 -0.005430097 -0.007193613 12 6 0.002101696 -0.021576977 -0.115240820 13 1 0.019293331 0.010732198 0.028587263 14 6 -0.045190505 -0.044790732 0.086340831 15 1 0.018474728 0.010333100 -0.001296885 16 1 0.000700384 0.028182944 -0.011531169 ------------------------------------------------------------------- Cartesian Forces: Max 0.115240820 RMS 0.035868737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077922525 RMS 0.017616400 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= -6.41D-02 DEPred=-6.53D-02 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 4.09D-01 DXNew= 5.0454D-01 1.2266D+00 Trust test= 9.82D-01 RLast= 4.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.586 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21957224 RMS(Int)= 0.02616579 Iteration 2 RMS(Cart)= 0.03161026 RMS(Int)= 0.01135743 Iteration 3 RMS(Cart)= 0.00081716 RMS(Int)= 0.01134053 Iteration 4 RMS(Cart)= 0.00002016 RMS(Int)= 0.01134052 Iteration 5 RMS(Cart)= 0.00000081 RMS(Int)= 0.01134052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04366 0.00832 0.04330 0.00000 0.04330 2.08696 R2 2.04383 0.00920 0.04364 0.00000 0.04364 2.08747 R3 2.78744 -0.07482 -0.24547 0.00000 -0.24547 2.54197 R4 2.03931 0.01054 0.03460 0.00000 0.03460 2.07391 R5 2.92091 -0.00226 0.02146 0.00000 0.02146 2.94237 R6 2.04014 0.00964 0.03626 0.00000 0.03626 2.07640 R7 2.04354 0.01068 0.04306 0.00000 0.04306 2.08660 R8 2.94745 0.00303 0.07454 0.00000 0.07454 3.02198 R9 2.04308 0.00989 0.04215 0.00000 0.04215 2.08523 R10 2.04045 0.01012 0.03689 0.00000 0.03689 2.07734 R11 2.92851 -0.00296 0.03666 0.00000 0.03666 2.96516 R12 2.04126 0.00892 0.03850 0.00000 0.03850 2.07975 R13 2.78024 -0.07792 -0.25987 0.00000 -0.25987 2.52037 R14 2.04083 0.00727 0.03765 0.00000 0.03765 2.07849 R15 2.03624 0.00753 0.02846 0.00000 0.02846 2.06470 A1 1.93224 0.00076 0.04321 0.00000 0.01458 1.94682 A2 1.97135 0.01787 0.12143 0.00000 0.09848 2.06983 A3 1.97156 0.01921 0.12186 0.00000 0.09890 2.07047 A4 1.91962 0.00014 0.01798 0.00000 -0.00013 1.91950 A5 1.98510 0.02719 0.14892 0.00000 0.13576 2.12085 A6 1.93729 0.00027 0.05331 0.00000 0.03894 1.97623 A7 1.89216 -0.00286 -0.03696 0.00000 -0.03824 1.85392 A8 1.89132 -0.00043 -0.03862 0.00000 -0.03848 1.85284 A9 1.97857 0.00661 0.13587 0.00000 0.13613 2.11470 A10 1.91100 -0.00016 0.00073 0.00000 -0.00193 1.90907 A11 1.89810 -0.00113 -0.02507 0.00000 -0.02561 1.87249 A12 1.89207 -0.00215 -0.03714 0.00000 -0.03679 1.85527 A13 1.88461 -0.00286 -0.05202 0.00000 -0.05022 1.83438 A14 1.90558 -0.00089 -0.01009 0.00000 -0.01306 1.89251 A15 1.97325 0.00680 0.12519 0.00000 0.12480 2.09805 A16 1.90889 -0.00021 -0.00348 0.00000 -0.00555 1.90335 A17 1.88845 -0.00135 -0.04437 0.00000 -0.04201 1.84643 A18 1.90225 -0.00165 -0.01677 0.00000 -0.02016 1.88209 A19 1.95078 0.00412 0.08029 0.00000 0.06225 2.01303 A20 2.01100 0.02543 0.20074 0.00000 0.18093 2.19193 A21 1.90062 -0.00016 -0.02003 0.00000 -0.04819 1.85243 A22 1.96938 0.01709 0.11750 0.00000 0.08460 2.05398 A23 1.98561 0.02434 0.14995 0.00000 0.11741 2.10302 A24 1.94642 0.00284 0.07156 0.00000 0.03293 1.97935 D1 0.94617 -0.02661 -0.20204 0.00000 -0.20998 0.73619 D2 3.13139 -0.00560 -0.02040 0.00000 -0.02748 3.10392 D3 -3.12711 0.00567 0.02898 0.00000 0.03606 -3.09105 D4 -0.94189 0.02668 0.21063 0.00000 0.21857 -0.72332 D5 -1.08479 -0.01091 -0.07515 0.00000 -0.07943 -1.16423 D6 0.98788 -0.01294 -0.11859 0.00000 -0.12109 0.86679 D7 3.08903 -0.01173 -0.10508 0.00000 -0.10844 2.98059 D8 1.09097 0.01045 0.08759 0.00000 0.09007 1.18104 D9 -3.11954 0.00842 0.04414 0.00000 0.04841 -3.07113 D10 -1.01839 0.00962 0.05766 0.00000 0.06106 -0.95733 D11 -3.13071 0.00045 0.02198 0.00000 0.02146 -3.10925 D12 -1.05684 -0.00194 -0.01904 0.00000 -0.01891 -1.07576 D13 1.06379 -0.00013 0.03343 0.00000 0.03489 1.09869 D14 1.04647 0.00057 -0.00124 0.00000 -0.00205 1.04442 D15 3.12034 -0.00182 -0.04226 0.00000 -0.04242 3.07792 D16 -1.04221 -0.00001 0.01021 0.00000 0.01139 -1.03082 D17 -1.02998 0.00264 0.03466 0.00000 0.03336 -0.99662 D18 1.04389 0.00025 -0.00636 0.00000 -0.00702 1.03687 D19 -3.11866 0.00205 0.04610 0.00000 0.04679 -3.07187 D20 2.66294 -0.01392 -0.14013 0.00000 -0.14776 2.51518 D21 -1.43851 0.01018 0.03454 0.00000 0.04078 -1.39773 D22 0.57647 -0.01365 -0.12429 0.00000 -0.13046 0.44601 D23 2.75820 0.01045 0.05038 0.00000 0.05809 2.81629 D24 -1.49773 -0.01170 -0.08390 0.00000 -0.09090 -1.58863 D25 0.68400 0.01240 0.09077 0.00000 0.09764 0.78164 D26 -2.43227 -0.02891 -0.23890 0.00000 -0.24405 -2.67632 D27 -0.19224 0.01192 0.05238 0.00000 0.06516 -0.12708 D28 -0.22471 -0.00380 -0.01256 0.00000 -0.02534 -0.25005 D29 2.01532 0.03704 0.27871 0.00000 0.28387 2.29919 Item Value Threshold Converged? Maximum Force 0.077923 0.000450 NO RMS Force 0.017616 0.000300 NO Maximum Displacement 0.693372 0.001800 NO RMS Displacement 0.222591 0.001200 NO Predicted change in Energy=-6.138531D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.144463 -1.878664 -0.546770 2 1 0 -0.895618 -1.228120 -1.403804 3 1 0 -2.198838 -1.759417 -0.239673 4 6 0 -0.589692 -3.102539 -0.485147 5 1 0 0.468539 -3.049386 -0.771076 6 6 0 -0.853898 -4.056351 0.716849 7 1 0 -0.384745 -3.585070 1.591557 8 1 0 -1.949017 -4.079101 0.856173 9 6 0 -0.373848 -5.581412 0.684156 10 1 0 -0.722131 -6.012964 1.638139 11 1 0 -0.884285 -6.088749 -0.146794 12 6 0 1.154086 -5.926355 0.591978 13 1 0 1.470531 -6.817544 1.154894 14 6 0 1.887207 -5.911972 -0.522090 15 1 0 2.768968 -6.568215 -0.562072 16 1 0 1.414043 -5.760939 -1.495260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104372 0.000000 3 H 1.104643 1.826433 0.000000 4 C 1.345153 2.109732 2.110351 0.000000 5 H 2.005661 2.361838 3.010201 1.097467 0.000000 6 C 2.534459 3.535223 2.828375 1.557034 2.230861 7 H 2.839266 3.845568 3.158693 2.141854 2.568480 8 H 2.730839 3.787511 2.577639 2.144896 3.090766 9 C 3.977357 4.856231 4.334939 2.749304 3.039486 10 H 4.695171 5.672587 4.878473 3.605060 4.000601 11 H 4.237038 5.020550 4.525460 3.019722 3.384907 12 C 4.792064 5.500713 5.412681 3.489255 3.256508 13 H 5.841779 6.586901 6.402634 4.553626 4.348835 14 C 5.045711 5.519058 5.832601 3.745572 3.204530 15 H 6.107951 6.531027 6.921529 4.826740 4.209253 16 H 4.745276 5.088158 5.535484 3.478847 2.961578 6 7 8 9 10 6 C 0.000000 7 H 1.098783 0.000000 8 H 1.104181 1.797721 0.000000 9 C 1.599165 2.192916 2.183504 0.000000 10 H 2.166673 2.451667 2.420031 1.103459 0.000000 11 H 2.208494 3.088659 2.485616 1.099279 1.793885 12 C 2.746726 2.974690 3.620966 1.569096 2.149917 13 H 3.635800 3.752548 4.391084 2.269659 2.385087 14 C 3.534396 3.878627 4.469412 2.583925 3.389016 15 H 4.590235 4.845945 5.519646 3.521953 4.163772 16 H 3.597583 4.183119 4.434861 2.824648 3.800650 11 12 13 14 15 11 H 0.000000 12 C 2.174191 0.000000 13 H 2.787596 1.100559 0.000000 14 C 2.802368 1.333724 1.950886 0.000000 15 H 3.707910 2.086063 2.167043 1.099889 0.000000 16 H 2.684796 2.109858 2.853580 1.092591 1.832581 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.807408 -0.528320 -0.092665 2 1 0 -3.309219 -1.497669 0.075224 3 1 0 -3.444032 0.317874 0.221821 4 6 0 -1.480212 -0.446742 0.110646 5 1 0 -0.982835 -1.335260 -0.298728 6 6 0 -0.695969 0.872276 -0.153004 7 1 0 -0.738177 1.042908 -1.237637 8 1 0 -1.254824 1.670986 0.365609 9 6 0 0.831350 1.030351 0.293803 10 1 0 1.107491 2.061429 0.014080 11 1 0 0.886066 0.928203 1.386958 12 6 0 1.936250 0.107913 -0.330991 13 1 0 2.912370 0.588390 -0.497004 14 6 0 2.198556 -1.147076 0.036458 15 1 0 3.218631 -1.524694 -0.126658 16 1 0 1.709134 -1.582575 0.910850 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2481696 1.7086374 1.4438923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.1783594425 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 -0.000614 0.001005 -0.016270 Ang= -1.87 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.267803882 A.U. after 13 cycles NFock= 13 Conv=0.77D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045414946 -0.015840702 -0.042662512 2 1 0.007721714 0.002081238 0.016131344 3 1 0.010322627 0.005361305 0.008966329 4 6 0.042808854 0.016137258 0.046294795 5 1 -0.002730597 -0.017986984 -0.014001281 6 6 -0.003232242 -0.008701142 -0.012317009 7 1 -0.002248287 -0.001135213 -0.000684343 8 1 0.004712163 -0.000360623 0.005278488 9 6 0.011550653 0.013173522 0.001224048 10 1 -0.001874938 0.000994068 -0.006532550 11 1 0.000020925 0.000240996 0.002251309 12 6 -0.022414518 -0.028649689 -0.011670971 13 1 -0.000334024 0.021452616 0.028772021 14 6 -0.007904279 -0.021403002 -0.021466130 15 1 -0.000585666 0.011717896 -0.000168847 16 1 0.009602562 0.022918455 0.000585308 ------------------------------------------------------------------- Cartesian Forces: Max 0.046294795 RMS 0.017426462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.027016904 RMS 0.010790586 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 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.01178 0.01391 0.01663 0.02042 0.03217 Eigenvalues --- 0.03310 0.05202 0.05251 0.10307 0.10461 Eigenvalues --- 0.13478 0.13530 0.13547 0.14130 0.15718 Eigenvalues --- 0.16000 0.16000 0.16006 0.21585 0.22216 Eigenvalues --- 0.22517 0.22819 0.28221 0.28519 0.28519 Eigenvalues --- 0.28562 0.33718 0.36562 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37406 RFO step: Lambda=-6.29255796D-02 EMin= 2.34590700D-03 Quartic linear search produced a step of 0.11734. Iteration 1 RMS(Cart)= 0.20576032 RMS(Int)= 0.02643938 Iteration 2 RMS(Cart)= 0.03460588 RMS(Int)= 0.00794503 Iteration 3 RMS(Cart)= 0.00124595 RMS(Int)= 0.00784145 Iteration 4 RMS(Cart)= 0.00001296 RMS(Int)= 0.00784144 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00784144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08696 -0.00955 0.00508 -0.02828 -0.02320 2.06376 R2 2.08747 -0.00678 0.00512 -0.02222 -0.01710 2.07037 R3 2.54197 0.00445 -0.02880 0.04055 0.01174 2.55371 R4 2.07391 0.00014 0.00406 -0.00484 -0.00078 2.07313 R5 2.94237 -0.01549 0.00252 -0.04721 -0.04470 2.89767 R6 2.07640 -0.00199 0.00426 -0.01008 -0.00583 2.07057 R7 2.08660 -0.00400 0.00505 -0.01569 -0.01063 2.07597 R8 3.02198 -0.02294 0.00875 -0.07795 -0.06920 2.95278 R9 2.08523 -0.00544 0.00495 -0.01877 -0.01383 2.07141 R10 2.07734 -0.00182 0.00433 -0.00972 -0.00539 2.07195 R11 2.96516 -0.02216 0.00430 -0.06895 -0.06465 2.90051 R12 2.07975 -0.00275 0.00452 -0.01252 -0.00800 2.07175 R13 2.52037 0.01834 -0.03049 0.07932 0.04882 2.56920 R14 2.07849 -0.00745 0.00442 -0.02279 -0.01837 2.06012 R15 2.06470 -0.00151 0.00334 -0.00782 -0.00448 2.06022 A1 1.94682 0.00068 0.00171 0.05170 0.03416 1.98098 A2 2.06983 0.00658 0.01156 0.05616 0.04956 2.11938 A3 2.07047 0.00877 0.01161 0.06598 0.05944 2.12990 A4 1.91950 0.01244 -0.00001 0.10428 0.09624 2.01574 A5 2.12085 0.00079 0.01593 0.00909 0.01683 2.13768 A6 1.97623 -0.00241 0.00457 0.02346 0.01800 1.99423 A7 1.85392 0.00674 -0.00449 0.02664 0.02161 1.87553 A8 1.85284 0.01047 -0.00452 0.05195 0.04752 1.90037 A9 2.11470 -0.02361 0.01597 -0.10592 -0.08957 2.02513 A10 1.90907 -0.00443 -0.00023 -0.01460 -0.01580 1.89327 A11 1.87249 0.00687 -0.00300 0.02450 0.02132 1.89381 A12 1.85527 0.00447 -0.00432 0.02065 0.01720 1.87248 A13 1.83438 0.00486 -0.00589 0.02656 0.02148 1.85586 A14 1.89251 0.00600 -0.00153 0.01892 0.01686 1.90937 A15 2.09805 -0.02079 0.01464 -0.09431 -0.07947 2.01858 A16 1.90335 -0.00379 -0.00065 -0.01080 -0.01222 1.89113 A17 1.84643 0.00802 -0.00493 0.04200 0.03758 1.88401 A18 1.88209 0.00625 -0.00237 0.02190 0.01877 1.90086 A19 2.01303 -0.00637 0.00730 -0.00062 -0.00394 2.00908 A20 2.19193 -0.01251 0.02123 -0.04279 -0.02995 2.16198 A21 1.85243 0.02647 -0.00565 0.17193 0.15881 2.01125 A22 2.05398 0.00634 0.00993 0.06438 0.04549 2.09947 A23 2.10302 0.01226 0.01378 0.08529 0.07028 2.17330 A24 1.97935 -0.00195 0.00386 0.04282 0.01745 1.99680 D1 0.73619 -0.01979 -0.02464 -0.24940 -0.27954 0.45665 D2 3.10392 -0.00731 -0.00322 -0.07018 -0.07334 3.03058 D3 -3.09105 0.00496 0.00423 0.03580 0.03997 -3.05108 D4 -0.72332 0.01744 0.02565 0.21502 0.24617 -0.47715 D5 -1.16423 -0.01188 -0.00932 -0.13396 -0.14321 -1.30744 D6 0.86679 -0.00888 -0.01421 -0.11384 -0.12690 0.73989 D7 2.98059 -0.01017 -0.01272 -0.11439 -0.12711 2.85348 D8 1.18104 0.00686 0.01057 0.08195 0.09177 1.27281 D9 -3.07113 0.00985 0.00568 0.10207 0.10808 -2.96305 D10 -0.95733 0.00857 0.00717 0.10152 0.10787 -0.84946 D11 -3.10925 -0.00114 0.00252 -0.01152 -0.00916 -3.11842 D12 -1.07576 -0.00025 -0.00222 -0.00165 -0.00391 -1.07966 D13 1.09869 -0.00258 0.00409 -0.02908 -0.02480 1.07389 D14 1.04442 0.00088 -0.00024 0.00823 0.00784 1.05226 D15 3.07792 0.00178 -0.00498 0.01810 0.01309 3.09101 D16 -1.03082 -0.00055 0.00134 -0.00933 -0.00780 -1.03862 D17 -0.99662 0.00044 0.00391 0.00290 0.00665 -0.98997 D18 1.03687 0.00133 -0.00082 0.01277 0.01191 1.04878 D19 -3.07187 -0.00100 0.00549 -0.01466 -0.00898 -3.08085 D20 2.51518 -0.01055 -0.01734 -0.11633 -0.13253 2.38265 D21 -1.39773 0.01174 0.00479 0.14452 0.14747 -1.25026 D22 0.44601 -0.01024 -0.01531 -0.12549 -0.13881 0.30721 D23 2.81629 0.01205 0.00682 0.13536 0.14120 2.95749 D24 -1.58863 -0.01287 -0.01067 -0.14454 -0.15388 -1.74252 D25 0.78164 0.00942 0.01146 0.11631 0.12612 0.90777 D26 -2.67632 -0.01333 -0.02864 -0.17524 -0.21008 -2.88640 D27 -0.12708 0.01637 0.00765 0.18989 0.19557 0.06849 D28 -0.25005 -0.00268 -0.00297 0.01439 0.01338 -0.23667 D29 2.29919 0.02702 0.03331 0.37953 0.41904 2.71823 Item Value Threshold Converged? Maximum Force 0.027017 0.000450 NO RMS Force 0.010791 0.000300 NO Maximum Displacement 0.974672 0.001800 NO RMS Displacement 0.228762 0.001200 NO Predicted change in Energy=-5.396272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.033551 -2.061579 -0.672392 2 1 0 -0.696473 -1.435774 -1.501502 3 1 0 -2.021170 -1.783272 -0.288364 4 6 0 -0.491356 -3.277709 -0.441640 5 1 0 0.537078 -3.411735 -0.799260 6 6 0 -0.842930 -4.115020 0.793902 7 1 0 -0.331504 -3.665258 1.652223 8 1 0 -1.926533 -4.058155 0.965335 9 6 0 -0.462250 -5.629018 0.727254 10 1 0 -0.802434 -6.074168 1.669402 11 1 0 -1.007032 -6.105593 -0.096300 12 6 0 1.034707 -5.931765 0.574497 13 1 0 1.412438 -6.742667 1.208284 14 6 0 1.739605 -5.711990 -0.567091 15 1 0 2.725615 -6.157929 -0.698966 16 1 0 1.332628 -5.245165 -1.464324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092097 0.000000 3 H 1.095593 1.829557 0.000000 4 C 1.351368 2.134971 2.144101 0.000000 5 H 2.075065 2.432943 3.075312 1.097055 0.000000 6 C 2.530410 3.531103 2.827826 1.533382 2.221981 7 H 2.910067 3.879404 3.187902 2.135418 2.613135 8 H 2.732377 3.804630 2.599194 2.156018 3.098554 9 C 3.874534 4.754525 4.272175 2.625989 2.871453 10 H 4.651697 5.619657 4.871340 3.517592 3.870030 11 H 4.084928 4.886537 4.443853 2.895188 3.183599 12 C 4.561881 5.246016 5.224261 3.225742 2.912970 13 H 5.606459 6.320882 6.214919 4.283995 3.986426 14 C 4.585519 5.009353 5.445727 3.304338 2.605983 15 H 5.559867 5.886722 6.468245 4.325597 3.513024 16 H 4.044896 4.316259 4.961406 2.871181 2.106342 6 7 8 9 10 6 C 0.000000 7 H 1.095699 0.000000 8 H 1.098554 1.780534 0.000000 9 C 1.562545 2.174629 2.160653 0.000000 10 H 2.146252 2.454571 2.413218 1.096141 0.000000 11 H 2.186726 3.077159 2.482853 1.096428 1.777794 12 C 2.621873 2.857460 3.525920 1.534884 2.143404 13 H 3.487538 3.564948 4.291195 2.232948 2.359062 14 C 3.327477 3.661142 4.303960 2.555461 3.405148 15 H 4.374545 4.592110 5.368560 3.532185 4.250095 16 H 3.333146 3.870181 4.234899 2.858661 3.881491 11 12 13 14 15 11 H 0.000000 12 C 2.156126 0.000000 13 H 2.821637 1.096325 0.000000 14 C 2.814353 1.359561 2.078772 0.000000 15 H 3.781349 2.128856 2.388296 1.090169 0.000000 16 H 2.843560 2.171858 3.064590 1.090221 1.832846 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649465 -0.535451 -0.031288 2 1 0 -3.121976 -1.514738 0.070724 3 1 0 -3.340881 0.301038 0.118893 4 6 0 -1.310214 -0.385307 0.068997 5 1 0 -0.715263 -1.270322 -0.188514 6 6 0 -0.608017 0.948964 -0.210114 7 1 0 -0.596366 1.093448 -1.296183 8 1 0 -1.193714 1.760534 0.242801 9 6 0 0.854950 1.078678 0.323224 10 1 0 1.190153 2.088871 0.061167 11 1 0 0.853612 0.987956 1.415891 12 6 0 1.865087 0.079644 -0.257659 13 1 0 2.836284 0.507096 -0.533319 14 6 0 1.880079 -1.245614 0.045448 15 1 0 2.748491 -1.856466 -0.201916 16 1 0 1.145138 -1.742898 0.678813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6051069 2.0048096 1.6094433 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.0350348177 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999842 0.001292 0.003353 0.017400 Ang= 2.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.309338231 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0100 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018056590 -0.020716543 -0.020489906 2 1 0.004897719 -0.000050219 0.006410786 3 1 0.006436318 -0.000455790 0.004775068 4 6 0.019557649 0.031212380 0.026198925 5 1 -0.009020133 -0.007238930 -0.006097067 6 6 -0.005083220 -0.004829093 -0.012202613 7 1 0.000434516 -0.000495894 0.001104959 8 1 0.001039255 0.002070107 0.002038539 9 6 0.006766509 0.007788580 0.004553499 10 1 -0.001566784 -0.001866625 -0.001608568 11 1 -0.000753923 0.000367575 0.000523817 12 6 -0.000942072 -0.018533632 -0.038118234 13 1 0.003992586 0.014751420 0.009226294 14 6 -0.007645126 -0.010053031 0.013862114 15 1 -0.000726529 0.002877373 0.002404374 16 1 0.000669825 0.005172322 0.007418013 ------------------------------------------------------------------- Cartesian Forces: Max 0.038118234 RMS 0.011573207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024204559 RMS 0.005165659 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.15D-02 DEPred=-5.40D-02 R= 7.70D-01 TightC=F SS= 1.41D+00 RLast= 8.33D-01 DXNew= 8.4853D-01 2.4993D+00 Trust test= 7.70D-01 RLast= 8.33D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00253 Eigenvalues --- 0.00428 0.00661 0.00759 0.02826 0.03670 Eigenvalues --- 0.03739 0.05280 0.05316 0.09617 0.09688 Eigenvalues --- 0.13030 0.13086 0.13774 0.14665 0.15886 Eigenvalues --- 0.16000 0.16001 0.16012 0.20052 0.22085 Eigenvalues --- 0.22229 0.22404 0.26457 0.28287 0.28519 Eigenvalues --- 0.28621 0.36074 0.36765 0.37151 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.40035 RFO step: Lambda=-1.88804873D-02 EMin= 2.34405746D-03 Quartic linear search produced a step of 0.38909. Iteration 1 RMS(Cart)= 0.06211099 RMS(Int)= 0.02073426 Iteration 2 RMS(Cart)= 0.01262831 RMS(Int)= 0.00666705 Iteration 3 RMS(Cart)= 0.00043069 RMS(Int)= 0.00665952 Iteration 4 RMS(Cart)= 0.00000177 RMS(Int)= 0.00665952 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00665952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06376 -0.00338 -0.00903 -0.00377 -0.01280 2.05097 R2 2.07037 -0.00424 -0.00665 -0.00818 -0.01484 2.05553 R3 2.55371 -0.01481 0.00457 -0.05009 -0.04552 2.50820 R4 2.07313 -0.00558 -0.00030 -0.01817 -0.01847 2.05466 R5 2.89767 -0.00632 -0.01739 -0.01271 -0.03010 2.86758 R6 2.07057 0.00086 -0.00227 0.00486 0.00259 2.07317 R7 2.07597 -0.00060 -0.00414 0.00157 -0.00256 2.07340 R8 2.95278 -0.00046 -0.02693 0.02247 -0.00445 2.94833 R9 2.07141 -0.00014 -0.00538 0.00399 -0.00139 2.07002 R10 2.07195 -0.00018 -0.00210 0.00116 -0.00094 2.07101 R11 2.90051 -0.00288 -0.02516 0.00901 -0.01615 2.88436 R12 2.07175 -0.00420 -0.00311 -0.01050 -0.01361 2.05814 R13 2.56920 -0.02420 0.01900 -0.09659 -0.07759 2.49160 R14 2.06012 -0.00212 -0.00715 -0.00093 -0.00808 2.05204 R15 2.06022 -0.00414 -0.00174 -0.01203 -0.01378 2.04644 A1 1.98098 0.00351 0.01329 0.04095 0.03873 2.01972 A2 2.11938 0.00007 0.01928 0.00316 0.00701 2.12639 A3 2.12990 -0.00049 0.02313 -0.00452 0.00317 2.13307 A4 2.01574 0.00299 0.03745 0.04582 0.06450 2.08023 A5 2.13768 0.00259 0.00655 0.03377 0.02116 2.15884 A6 1.99423 -0.00039 0.00700 0.03974 0.02668 2.02091 A7 1.87553 0.00001 0.00841 -0.00466 0.00357 1.87909 A8 1.90037 -0.00062 0.01849 -0.02041 -0.00192 1.89845 A9 2.02513 0.00152 -0.03485 0.04509 0.01034 2.03547 A10 1.89327 -0.00070 -0.00615 -0.00763 -0.01408 1.87919 A11 1.89381 -0.00056 0.00829 -0.01047 -0.00227 1.89154 A12 1.87248 0.00021 0.00669 -0.00463 0.00237 1.87485 A13 1.85586 -0.00084 0.00836 -0.01651 -0.00789 1.84797 A14 1.90937 0.00002 0.00656 -0.00174 0.00459 1.91396 A15 2.01858 0.00185 -0.03092 0.04328 0.01237 2.03095 A16 1.89113 -0.00079 -0.00475 -0.01150 -0.01649 1.87464 A17 1.88401 -0.00024 0.01462 -0.01451 0.00027 1.88428 A18 1.90086 -0.00018 0.00730 -0.00257 0.00442 1.90528 A19 2.00908 -0.00192 -0.00153 0.02273 0.00469 2.01377 A20 2.16198 0.00627 -0.01165 0.06488 0.03755 2.19953 A21 2.01125 0.00016 0.06179 -0.00434 0.04230 2.05354 A22 2.09947 0.00127 0.01770 -0.00148 0.00645 2.10592 A23 2.17330 -0.00344 0.02735 -0.04408 -0.02651 2.14679 A24 1.99680 0.00336 0.00679 0.02977 0.02671 2.02351 D1 0.45665 -0.01069 -0.10877 -0.20380 -0.31668 0.13997 D2 3.03058 -0.00092 -0.02853 0.03687 0.01122 3.04180 D3 -3.05108 0.00038 0.01555 -0.06332 -0.05065 -3.10173 D4 -0.47715 0.01015 0.09578 0.17736 0.27725 -0.19990 D5 -1.30744 -0.00622 -0.05572 -0.17343 -0.22813 -1.53557 D6 0.73989 -0.00737 -0.04937 -0.19583 -0.24383 0.49606 D7 2.85348 -0.00652 -0.04946 -0.18645 -0.23497 2.61852 D8 1.27281 0.00442 0.03571 0.06638 0.10088 1.37369 D9 -2.96305 0.00327 0.04205 0.04398 0.08518 -2.87787 D10 -0.84946 0.00413 0.04197 0.05336 0.09405 -0.75541 D11 -3.11842 0.00073 -0.00356 0.01635 0.01272 -3.10570 D12 -1.07966 -0.00065 -0.00152 -0.00699 -0.00856 -1.08822 D13 1.07389 0.00050 -0.00965 0.02014 0.01054 1.08443 D14 1.05226 0.00011 0.00305 -0.00035 0.00266 1.05492 D15 3.09101 -0.00126 0.00509 -0.02369 -0.01862 3.07239 D16 -1.03862 -0.00011 -0.00303 0.00343 0.00047 -1.03814 D17 -0.98997 0.00111 0.00259 0.01654 0.01910 -0.97088 D18 1.04878 -0.00027 0.00463 -0.00681 -0.00218 1.04660 D19 -3.08085 0.00089 -0.00349 0.02032 0.01691 -3.06394 D20 2.38265 -0.00723 -0.05157 -0.19556 -0.24546 2.13719 D21 -1.25026 0.00287 0.05738 -0.00854 0.04691 -1.20334 D22 0.30721 -0.00716 -0.05401 -0.19139 -0.24344 0.06377 D23 2.95749 0.00294 0.05494 -0.00437 0.04893 3.00642 D24 -1.74252 -0.00599 -0.05987 -0.16829 -0.22640 -1.96891 D25 0.90777 0.00411 0.04907 0.01873 0.06597 0.97374 D26 -2.88640 -0.00723 -0.08174 -0.01003 -0.09621 -2.98262 D27 0.06849 0.00122 0.07610 -0.11399 -0.04130 0.02720 D28 -0.23667 0.00236 0.00521 0.18405 0.19266 -0.04401 D29 2.71823 0.01081 0.16304 0.08009 0.24757 2.96581 Item Value Threshold Converged? Maximum Force 0.024205 0.000450 NO RMS Force 0.005166 0.000300 NO Maximum Displacement 0.143059 0.001800 NO RMS Displacement 0.069360 0.001200 NO Predicted change in Energy=-1.870512D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.091188 -2.116635 -0.709461 2 1 0 -0.754654 -1.465906 -1.510227 3 1 0 -2.045325 -1.854570 -0.257658 4 6 0 -0.433018 -3.221758 -0.382062 5 1 0 0.535040 -3.416845 -0.837015 6 6 0 -0.791805 -4.094338 0.806445 7 1 0 -0.257543 -3.702147 1.680697 8 1 0 -1.867060 -3.998841 1.002789 9 6 0 -0.473859 -5.616349 0.677678 10 1 0 -0.833140 -6.077059 1.604272 11 1 0 -1.052983 -6.045478 -0.147871 12 6 0 0.996123 -5.989545 0.505657 13 1 0 1.396954 -6.666963 1.258404 14 6 0 1.738959 -5.745703 -0.556030 15 1 0 2.731548 -6.176342 -0.648138 16 1 0 1.368791 -5.218318 -1.426421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085325 0.000000 3 H 1.087741 1.840060 0.000000 4 C 1.327281 2.111688 2.117596 0.000000 5 H 2.086009 2.433657 3.071586 1.087280 0.000000 6 C 2.509763 3.503856 2.778522 1.517456 2.218215 7 H 2.986916 3.928090 3.219771 2.125215 2.654893 8 H 2.660164 3.737439 2.493672 2.139660 3.081181 9 C 3.814872 4.700207 4.182743 2.618927 2.854818 10 H 4.594008 5.564980 4.771330 3.501194 3.861157 11 H 3.968961 4.787221 4.308190 2.900447 3.147450 12 C 4.564298 5.252839 5.189516 3.239002 2.938393 13 H 5.546966 6.272617 6.107934 4.231945 3.961937 14 C 4.604715 5.044329 5.436059 3.334373 2.636655 15 H 5.576584 5.923260 6.453580 4.337607 3.532017 16 H 4.023179 4.312382 4.933254 2.885039 2.070711 6 7 8 9 10 6 C 0.000000 7 H 1.097072 0.000000 8 H 1.097197 1.771477 0.000000 9 C 1.560188 2.171867 2.159407 0.000000 10 H 2.137620 2.444864 2.397866 1.095406 0.000000 11 H 2.187665 3.076944 2.485048 1.095933 1.766164 12 C 2.622779 2.860872 3.522479 1.526339 2.135606 13 H 3.407834 3.421378 4.223506 2.222830 2.332580 14 C 3.314832 3.628372 4.299396 2.536795 3.375262 15 H 4.343336 4.525459 5.349230 3.513689 4.217844 16 H 3.304118 3.820722 4.225981 2.825069 3.843310 11 12 13 14 15 11 H 0.000000 12 C 2.151525 0.000000 13 H 2.892412 1.089123 0.000000 14 C 2.837498 1.318500 2.063457 0.000000 15 H 3.819694 2.092328 2.378392 1.085895 0.000000 16 H 2.860746 2.113432 3.050843 1.082930 1.838652 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.638109 -0.527041 0.048644 2 1 0 -3.119430 -1.497338 0.117817 3 1 0 -3.295633 0.334059 0.145338 4 6 0 -1.319264 -0.404261 -0.036497 5 1 0 -0.711214 -1.295755 -0.169500 6 6 0 -0.609661 0.918278 -0.260163 7 1 0 -0.539559 1.079482 -1.343059 8 1 0 -1.225652 1.724540 0.157376 9 6 0 0.818935 1.057402 0.351346 10 1 0 1.145874 2.077041 0.120345 11 1 0 0.763122 0.970215 1.442379 12 6 0 1.878375 0.092825 -0.174859 13 1 0 2.761410 0.560410 -0.608219 14 6 0 1.915941 -1.208125 0.036236 15 1 0 2.784854 -1.791297 -0.253710 16 1 0 1.158931 -1.735821 0.602991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8197554 2.0001155 1.6213494 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5289312777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 9.88D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001092 0.001644 -0.004336 Ang= -0.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.325284722 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009309635 0.000532126 -0.009398317 2 1 0.001004524 0.000662976 0.000496266 3 1 0.001214784 0.000351452 0.001850656 4 6 0.010377436 0.001742158 0.011031528 5 1 -0.001979484 -0.001287663 -0.001425427 6 6 -0.001548844 -0.001622332 -0.004255239 7 1 0.000997043 -0.001114734 0.001505696 8 1 0.000094627 0.001380314 0.001655708 9 6 0.002184650 0.002432980 0.002454289 10 1 -0.001251197 -0.002220187 -0.000847707 11 1 -0.000820788 0.001340480 -0.000936700 12 6 -0.014236791 -0.010102605 0.008647121 13 1 0.001299202 0.005417287 0.004498003 14 6 0.009760591 -0.003113626 -0.015444721 15 1 0.001806582 0.003192485 0.000427873 16 1 0.000407300 0.002408889 -0.000259029 ------------------------------------------------------------------- Cartesian Forces: Max 0.015444721 RMS 0.005155033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019504814 RMS 0.002922530 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.59D-02 DEPred=-1.87D-02 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-01 DXNew= 1.4270D+00 2.4850D+00 Trust test= 8.53D-01 RLast= 8.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00237 0.00237 0.00246 Eigenvalues --- 0.00275 0.00312 0.00442 0.02391 0.03575 Eigenvalues --- 0.03634 0.05240 0.05287 0.09751 0.09803 Eigenvalues --- 0.13155 0.13174 0.14081 0.15747 0.15882 Eigenvalues --- 0.16001 0.16005 0.16032 0.20173 0.21969 Eigenvalues --- 0.22063 0.22140 0.26248 0.28357 0.28525 Eigenvalues --- 0.28666 0.36096 0.37046 0.37153 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37240 0.46165 RFO step: Lambda=-8.95865880D-03 EMin= 2.24558893D-03 Quartic linear search produced a step of 0.32503. Iteration 1 RMS(Cart)= 0.09525425 RMS(Int)= 0.02977691 Iteration 2 RMS(Cart)= 0.03449382 RMS(Int)= 0.00393981 Iteration 3 RMS(Cart)= 0.00175709 RMS(Int)= 0.00369379 Iteration 4 RMS(Cart)= 0.00000366 RMS(Int)= 0.00369378 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00369378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00034 -0.00416 -0.00007 -0.00423 2.04674 R2 2.05553 -0.00021 -0.00482 -0.00230 -0.00713 2.04841 R3 2.50820 0.00654 -0.01479 0.03983 0.02504 2.53324 R4 2.05466 -0.00093 -0.00600 -0.00485 -0.01086 2.04380 R5 2.86758 -0.00054 -0.00978 0.00029 -0.00949 2.85808 R6 2.07317 0.00129 0.00084 0.00189 0.00273 2.07590 R7 2.07340 0.00032 -0.00083 -0.00120 -0.00204 2.07137 R8 2.94833 0.00058 -0.00145 0.00169 0.00024 2.94857 R9 2.07002 0.00063 -0.00045 0.00003 -0.00042 2.06960 R10 2.07101 0.00061 -0.00030 -0.00020 -0.00051 2.07051 R11 2.88436 -0.00015 -0.00525 0.00175 -0.00350 2.88086 R12 2.05814 0.00022 -0.00442 -0.00132 -0.00574 2.05240 R13 2.49160 0.01950 -0.02522 0.09077 0.06555 2.55715 R14 2.05204 0.00035 -0.00263 -0.00015 -0.00277 2.04927 R15 2.04644 0.00124 -0.00448 0.00254 -0.00193 2.04451 A1 2.01972 0.00081 0.01259 0.00885 0.01820 2.03792 A2 2.12639 0.00020 0.00228 -0.00226 -0.00322 2.12317 A3 2.13307 -0.00078 0.00103 -0.01006 -0.01227 2.12081 A4 2.08023 -0.00020 0.02096 0.00788 0.01564 2.09587 A5 2.15884 0.00120 0.00688 0.00537 -0.00095 2.15789 A6 2.02091 -0.00024 0.00867 0.01303 0.00851 2.02942 A7 1.87909 0.00116 0.00116 0.01439 0.01555 1.89464 A8 1.89845 -0.00014 -0.00062 -0.00284 -0.00347 1.89498 A9 2.03547 -0.00028 0.00336 -0.00362 -0.00028 2.03520 A10 1.87919 -0.00048 -0.00458 -0.00757 -0.01213 1.86706 A11 1.89154 -0.00072 -0.00074 -0.00459 -0.00537 1.88616 A12 1.87485 0.00042 0.00077 0.00352 0.00428 1.87913 A13 1.84797 0.00045 -0.00256 0.00405 0.00148 1.84945 A14 1.91396 -0.00023 0.00149 -0.00116 0.00027 1.91422 A15 2.03095 -0.00070 0.00402 -0.00584 -0.00186 2.02909 A16 1.87464 -0.00053 -0.00536 -0.00716 -0.01251 1.86214 A17 1.88428 0.00002 0.00009 -0.00141 -0.00130 1.88298 A18 1.90528 0.00096 0.00144 0.01081 0.01220 1.91748 A19 2.01377 -0.00179 0.00152 0.00374 -0.00499 2.00878 A20 2.19953 0.00218 0.01220 0.00832 0.01026 2.20979 A21 2.05354 0.00022 0.01375 0.00753 0.01100 2.06454 A22 2.10592 0.00174 0.00210 0.01577 0.01402 2.11994 A23 2.14679 -0.00035 -0.00862 -0.00296 -0.01542 2.13138 A24 2.02351 -0.00086 0.00868 0.00303 0.00786 2.03137 D1 0.13997 -0.00293 -0.10293 0.01290 -0.09102 0.04894 D2 3.04180 0.00086 0.00365 0.14833 0.15282 -3.08857 D3 -3.10173 -0.00011 -0.01646 -0.02989 -0.04720 3.13426 D4 -0.19990 0.00368 0.09011 0.10554 0.19665 -0.00325 D5 -1.53557 -0.00316 -0.07415 -0.17473 -0.24820 -1.78377 D6 0.49606 -0.00317 -0.07925 -0.17740 -0.25602 0.24004 D7 2.61852 -0.00293 -0.07637 -0.17757 -0.25331 2.36521 D8 1.37369 0.00051 0.03279 -0.04410 -0.01193 1.36176 D9 -2.87787 0.00050 0.02769 -0.04677 -0.01974 -2.89761 D10 -0.75541 0.00074 0.03057 -0.04694 -0.01704 -0.77245 D11 -3.10570 0.00059 0.00413 0.02647 0.03059 -3.07511 D12 -1.08822 0.00009 -0.00278 0.01970 0.01691 -1.07131 D13 1.08443 0.00066 0.00342 0.02887 0.03229 1.11672 D14 1.05492 -0.00017 0.00086 0.01366 0.01453 1.06944 D15 3.07239 -0.00066 -0.00605 0.00689 0.00085 3.07324 D16 -1.03814 -0.00010 0.00015 0.01606 0.01623 -1.02191 D17 -0.97088 0.00054 0.00621 0.02303 0.02923 -0.94165 D18 1.04660 0.00005 -0.00071 0.01626 0.01555 1.06215 D19 -3.06394 0.00061 0.00550 0.02543 0.03094 -3.03300 D20 2.13719 -0.00356 -0.07978 -0.23535 -0.31440 1.82279 D21 -1.20334 0.00012 0.01525 -0.11663 -0.10214 -1.30548 D22 0.06377 -0.00371 -0.07912 -0.23576 -0.31415 -0.25038 D23 3.00642 -0.00003 0.01590 -0.11704 -0.10189 2.90453 D24 -1.96891 -0.00360 -0.07358 -0.23228 -0.30510 -2.27401 D25 0.97374 0.00008 0.02144 -0.11356 -0.09283 0.88090 D26 -2.98262 -0.00487 -0.03127 -0.29800 -0.33024 2.97033 D27 0.02720 0.00007 -0.01342 -0.14871 -0.16321 -0.13601 D28 -0.04401 -0.00131 0.06262 -0.17725 -0.11355 -0.15756 D29 2.96581 0.00363 0.08047 -0.02796 0.05348 3.01929 Item Value Threshold Converged? Maximum Force 0.019505 0.000450 NO RMS Force 0.002923 0.000300 NO Maximum Displacement 0.464477 0.001800 NO RMS Displacement 0.120629 0.001200 NO Predicted change in Energy=-8.068580D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120580 -2.139469 -0.713532 2 1 0 -0.827854 -1.526807 -1.557352 3 1 0 -2.087660 -1.930478 -0.270734 4 6 0 -0.353562 -3.148645 -0.277331 5 1 0 0.604700 -3.340703 -0.740544 6 6 0 -0.748412 -4.073267 0.852545 7 1 0 -0.205778 -3.770012 1.758264 8 1 0 -1.816314 -3.936692 1.058486 9 6 0 -0.500703 -5.597259 0.627429 10 1 0 -0.907190 -6.102152 1.510198 11 1 0 -1.086986 -5.943474 -0.230992 12 6 0 0.953062 -6.028172 0.469485 13 1 0 1.384526 -6.519922 1.336432 14 6 0 1.735610 -5.844226 -0.619046 15 1 0 2.801556 -6.041410 -0.589694 16 1 0 1.342425 -5.464109 -1.552555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083086 0.000000 3 H 1.083971 1.845385 0.000000 4 C 1.340531 2.119850 2.119215 0.000000 5 H 2.102446 2.451449 3.075428 1.081535 0.000000 6 C 2.516084 3.506903 2.765300 1.512432 2.214835 7 H 3.099243 4.051204 3.322981 2.133444 2.661808 8 H 2.618034 3.691504 2.421848 2.131917 3.074576 9 C 3.760151 4.631293 4.095170 2.614565 2.860998 10 H 4.548996 5.509078 4.687013 3.496422 3.870045 11 H 3.834634 4.618801 4.136069 2.889831 3.145768 12 C 4.563061 5.248048 5.156065 3.249103 2.967830 13 H 5.446675 6.180599 5.975120 4.121976 3.876776 14 C 4.678885 5.108020 5.482348 3.427472 2.749790 15 H 5.533862 5.872872 6.395775 4.291903 3.484645 16 H 4.221799 4.495830 5.088723 3.140691 2.390074 6 7 8 9 10 6 C 0.000000 7 H 1.098518 0.000000 8 H 1.096120 1.763887 0.000000 9 C 1.560317 2.169008 2.161973 0.000000 10 H 2.138713 2.447936 2.391604 1.095185 0.000000 11 H 2.187775 3.075321 2.494363 1.095664 1.757626 12 C 2.619810 2.846602 3.520036 1.524488 2.132860 13 H 3.281721 3.204530 4.122585 2.215419 2.335956 14 C 3.387070 3.704450 4.366802 2.572118 3.403615 15 H 4.307658 4.440294 5.335828 3.547333 4.262398 16 H 3.477147 4.028451 4.373577 2.857828 3.853352 11 12 13 14 15 11 H 0.000000 12 C 2.158619 0.000000 13 H 2.982865 1.086083 0.000000 14 C 2.850874 1.353188 2.098504 0.000000 15 H 3.906279 2.130485 2.438629 1.084428 0.000000 16 H 2.806841 2.135045 3.076160 1.081907 1.841043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628651 -0.555867 0.110332 2 1 0 -3.086280 -1.528951 0.239788 3 1 0 -3.263543 0.307609 0.272546 4 6 0 -1.325344 -0.423743 -0.174199 5 1 0 -0.711666 -1.301443 -0.325058 6 6 0 -0.626197 0.911587 -0.298856 7 1 0 -0.494440 1.138958 -1.365478 8 1 0 -1.279746 1.687909 0.115482 9 6 0 0.763513 1.040622 0.398745 10 1 0 1.074847 2.081389 0.259807 11 1 0 0.650347 0.887343 1.477716 12 6 0 1.873537 0.144178 -0.138188 13 1 0 2.612690 0.646001 -0.755767 14 6 0 2.007366 -1.186401 0.068613 15 1 0 2.737493 -1.773482 -0.477495 16 1 0 1.374958 -1.727586 0.759773 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6842918 1.9710179 1.6150497 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4469280069 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.006907 0.000155 -0.009816 Ang= -1.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.328792870 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005664954 -0.010878544 0.000224048 2 1 0.001485399 0.002900040 0.000726988 3 1 -0.001750332 0.000550789 0.000484879 4 6 -0.009858629 0.003170959 -0.003610754 5 1 0.003810517 -0.000314048 -0.000805502 6 6 0.003575742 0.004129379 0.003054967 7 1 0.001335285 -0.001156117 0.001247482 8 1 -0.000526125 -0.000027312 0.001073731 9 6 -0.000513804 -0.008151162 -0.004786471 10 1 -0.001236747 -0.001768140 -0.000097690 11 1 -0.000753725 0.002548288 -0.002154913 12 6 0.011068944 0.007967626 -0.014468260 13 1 0.003115197 0.004366947 0.003384343 14 6 -0.013773591 -0.001413667 0.018207203 15 1 -0.000499740 -0.005923845 -0.001103736 16 1 -0.001143345 0.003998808 -0.001376315 ------------------------------------------------------------------- Cartesian Forces: Max 0.018207203 RMS 0.005527537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022020856 RMS 0.003888241 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.51D-03 DEPred=-8.07D-03 R= 4.35D-01 Trust test= 4.35D-01 RLast= 8.65D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00245 0.00312 0.00753 0.02280 0.03559 Eigenvalues --- 0.03636 0.05245 0.05304 0.09765 0.09830 Eigenvalues --- 0.13145 0.13175 0.14299 0.15861 0.15990 Eigenvalues --- 0.16001 0.16010 0.16064 0.21485 0.21812 Eigenvalues --- 0.22026 0.23314 0.26245 0.28318 0.28624 Eigenvalues --- 0.28781 0.36541 0.37063 0.37207 0.37220 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37711 0.52340 RFO step: Lambda=-5.92945729D-03 EMin= 1.67786324D-03 Quartic linear search produced a step of -0.23908. Iteration 1 RMS(Cart)= 0.09177510 RMS(Int)= 0.01275546 Iteration 2 RMS(Cart)= 0.01477104 RMS(Int)= 0.00096865 Iteration 3 RMS(Cart)= 0.00040068 RMS(Int)= 0.00089204 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00089204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04674 0.00148 0.00101 0.00353 0.00455 2.05128 R2 2.04841 0.00187 0.00170 0.00205 0.00376 2.05216 R3 2.53324 -0.00915 -0.00599 -0.00202 -0.00801 2.52523 R4 2.04380 0.00378 0.00260 0.00208 0.00468 2.04848 R5 2.85808 -0.00074 0.00227 -0.00373 -0.00146 2.85662 R6 2.07590 0.00137 -0.00065 0.00663 0.00598 2.08188 R7 2.07137 0.00071 0.00049 0.00252 0.00301 2.07438 R8 2.94857 -0.00184 -0.00006 0.00119 0.00113 2.94970 R9 2.06960 0.00120 0.00010 0.00444 0.00454 2.07414 R10 2.07051 0.00129 0.00012 0.00423 0.00435 2.07486 R11 2.88086 -0.00420 0.00084 -0.00757 -0.00673 2.87413 R12 2.05240 0.00196 0.00137 0.00313 0.00450 2.05690 R13 2.55715 -0.02202 -0.01567 0.01570 0.00003 2.55718 R14 2.04927 0.00056 0.00066 0.00218 0.00284 2.05211 R15 2.04451 0.00301 0.00046 0.00776 0.00822 2.05273 A1 2.03792 -0.00045 -0.00435 0.00858 0.00072 2.03864 A2 2.12317 0.00033 0.00077 0.00353 0.00081 2.12398 A3 2.12081 0.00023 0.00293 -0.00422 -0.00478 2.11603 A4 2.09587 -0.00070 -0.00374 -0.00354 -0.00540 2.09047 A5 2.15789 0.00201 0.00023 0.00827 0.01037 2.16826 A6 2.02942 -0.00130 -0.00203 -0.00487 -0.00502 2.02439 A7 1.89464 0.00325 -0.00372 0.02075 0.01698 1.91162 A8 1.89498 0.00303 0.00083 0.00475 0.00553 1.90051 A9 2.03520 -0.00831 0.00007 -0.01853 -0.01844 2.01675 A10 1.86706 -0.00092 0.00290 -0.00462 -0.00178 1.86528 A11 1.88616 0.00149 0.00128 -0.00572 -0.00436 1.88180 A12 1.87913 0.00189 -0.00102 0.00390 0.00289 1.88202 A13 1.84945 0.00324 -0.00035 0.01137 0.01111 1.86056 A14 1.91422 0.00130 -0.00006 -0.00650 -0.00655 1.90767 A15 2.02909 -0.01008 0.00044 -0.02678 -0.02634 2.00275 A16 1.86214 -0.00098 0.00299 -0.00175 0.00117 1.86330 A17 1.88298 0.00300 0.00031 0.00855 0.00889 1.89187 A18 1.91748 0.00412 -0.00292 0.01691 0.01377 1.93125 A19 2.00878 0.00317 0.00119 -0.00013 0.00250 2.01128 A20 2.20979 -0.00497 -0.00245 -0.00132 -0.00234 2.20745 A21 2.06454 0.00181 -0.00263 0.00070 -0.00049 2.06405 A22 2.11994 -0.00028 -0.00335 0.00980 0.00612 2.12605 A23 2.13138 -0.00056 0.00369 -0.00896 -0.00561 2.12576 A24 2.03137 0.00091 -0.00188 0.00074 -0.00147 2.02990 D1 0.04894 -0.00217 0.02176 -0.16591 -0.14393 -0.09498 D2 -3.08857 -0.00302 -0.03654 -0.12376 -0.16022 3.03440 D3 3.13426 0.00035 0.01128 0.00656 0.01777 -3.13116 D4 -0.00325 -0.00051 -0.04701 0.04871 0.00148 -0.00178 D5 -1.78377 -0.00160 0.05934 -0.15961 -0.10040 -1.88417 D6 0.24004 0.00069 0.06121 -0.15137 -0.09016 0.14988 D7 2.36521 -0.00026 0.06056 -0.15549 -0.09493 2.27027 D8 1.36176 -0.00242 0.00285 -0.11893 -0.11613 1.24564 D9 -2.89761 -0.00013 0.00472 -0.11070 -0.10589 -3.00351 D10 -0.77245 -0.00108 0.00407 -0.11482 -0.11066 -0.88311 D11 -3.07511 -0.00041 -0.00731 0.02069 0.01339 -3.06172 D12 -1.07131 0.00078 -0.00404 0.02151 0.01741 -1.05390 D13 1.11672 -0.00043 -0.00772 0.01790 0.01027 1.12700 D14 1.06944 -0.00003 -0.00347 0.01092 0.00741 1.07686 D15 3.07324 0.00116 -0.00020 0.01174 0.01143 3.08467 D16 -1.02191 -0.00005 -0.00388 0.00812 0.00429 -1.01762 D17 -0.94165 -0.00067 -0.00699 0.01721 0.01023 -0.93142 D18 1.06215 0.00051 -0.00372 0.01803 0.01425 1.07640 D19 -3.03300 -0.00070 -0.00740 0.01441 0.00711 -3.02589 D20 1.82279 -0.00027 0.07517 -0.24464 -0.16953 1.65326 D21 -1.30548 -0.00062 0.02442 -0.17594 -0.15139 -1.45687 D22 -0.25038 -0.00021 0.07511 -0.24846 -0.17338 -0.42376 D23 2.90453 -0.00056 0.02436 -0.17976 -0.15524 2.74929 D24 -2.27401 -0.00292 0.07294 -0.26019 -0.18744 -2.46145 D25 0.88090 -0.00327 0.02219 -0.19149 -0.16930 0.71160 D26 2.97033 0.00541 0.07895 0.17561 0.25468 -3.05818 D27 -0.13601 0.00288 0.03902 0.11992 0.15907 0.02306 D28 -0.15756 0.00504 0.02715 0.24627 0.27329 0.11572 D29 3.01929 0.00251 -0.01279 0.19058 0.17768 -3.08622 Item Value Threshold Converged? Maximum Force 0.022021 0.000450 NO RMS Force 0.003888 0.000300 NO Maximum Displacement 0.378356 0.001800 NO RMS Displacement 0.097536 0.001200 NO Predicted change in Energy=-5.154034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.140168 -2.187801 -0.750654 2 1 0 -0.775922 -1.475785 -1.484582 3 1 0 -2.148881 -2.034885 -0.378607 4 6 0 -0.349227 -3.135818 -0.239422 5 1 0 0.657151 -3.261396 -0.622192 6 6 0 -0.754172 -4.069640 0.878211 7 1 0 -0.221034 -3.791983 1.801452 8 1 0 -1.825821 -3.940945 1.078163 9 6 0 -0.495781 -5.586378 0.615157 10 1 0 -0.914674 -6.129134 1.472271 11 1 0 -1.064441 -5.903411 -0.268950 12 6 0 0.969914 -5.967705 0.475352 13 1 0 1.446765 -6.320497 1.387989 14 6 0 1.721567 -5.876142 -0.646161 15 1 0 2.743525 -6.241628 -0.681793 16 1 0 1.318040 -5.483650 -1.575176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085491 0.000000 3 H 1.085958 1.849537 0.000000 4 C 1.336294 2.118538 2.114280 0.000000 5 H 2.097490 2.446594 3.072048 1.084011 0.000000 6 C 2.518633 3.508753 2.768580 1.511657 2.212759 7 H 3.151421 4.058410 3.399507 2.147592 2.631879 8 H 2.624540 3.707690 2.420664 2.136490 3.085149 9 C 3.719005 4.624322 4.041461 2.599428 2.875035 10 H 4.530601 5.515060 4.659602 3.494218 3.883469 11 H 3.747470 4.600530 4.019145 2.858666 3.173154 12 C 4.499245 5.202560 5.091483 3.204780 2.937096 13 H 5.324020 6.055017 5.866515 4.002028 3.744652 14 C 4.669508 5.128698 5.459598 3.458757 2.823199 15 H 5.614385 5.978648 6.459430 4.405322 3.638446 16 H 4.193476 4.522817 5.034411 3.174324 2.506664 6 7 8 9 10 6 C 0.000000 7 H 1.101682 0.000000 8 H 1.097713 1.766544 0.000000 9 C 1.560915 2.168556 2.165832 0.000000 10 H 2.149461 2.460035 2.402848 1.097588 0.000000 11 H 2.185169 3.075066 2.499137 1.097966 1.762167 12 C 2.595653 2.812591 3.505320 1.520926 2.138124 13 H 3.189099 3.057104 4.058087 2.215781 2.370678 14 C 3.422929 3.756092 4.393432 2.567395 3.391389 15 H 4.402843 4.577759 5.410130 3.550286 4.246771 16 H 3.508931 4.078248 4.393633 2.845708 3.832570 11 12 13 14 15 11 H 0.000000 12 C 2.167191 0.000000 13 H 3.037361 1.088465 0.000000 14 C 2.811561 1.353202 2.100175 0.000000 15 H 3.845184 2.135349 2.443728 1.085932 0.000000 16 H 2.749299 2.135454 3.081758 1.086256 1.845175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.593824 -0.593397 0.148742 2 1 0 -3.072614 -1.566089 0.094692 3 1 0 -3.222882 0.247378 0.425667 4 6 0 -1.322277 -0.415207 -0.221526 5 1 0 -0.718506 -1.270538 -0.502509 6 6 0 -0.639124 0.931187 -0.296576 7 1 0 -0.489679 1.209989 -1.351867 8 1 0 -1.299613 1.689845 0.142932 9 6 0 0.742871 1.025965 0.422842 10 1 0 1.063461 2.073122 0.349464 11 1 0 0.611520 0.809187 1.491151 12 6 0 1.832324 0.147585 -0.172772 13 1 0 2.478951 0.637896 -0.898185 14 6 0 2.040290 -1.163962 0.087522 15 1 0 2.889883 -1.701383 -0.323108 16 1 0 1.397916 -1.722433 0.762368 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6204246 1.9841360 1.6317981 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6750001491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.007419 -0.000437 -0.005776 Ang= -1.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.331483943 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004982327 -0.000468898 0.006212993 2 1 -0.001568425 -0.002235813 -0.002644856 3 1 -0.001065798 0.000158284 -0.000930700 4 6 -0.003898315 -0.000063810 -0.002110732 5 1 0.003112902 0.000386531 0.000892840 6 6 -0.001249750 0.001263594 0.002618195 7 1 0.000780321 0.000310079 -0.001714806 8 1 0.000113651 0.000448451 0.000506021 9 6 -0.000191641 -0.001684478 -0.003368337 10 1 0.000327408 -0.000928608 -0.000762443 11 1 0.002125060 0.002208678 -0.000678660 12 6 0.012600539 0.005035462 -0.014552394 13 1 -0.000065997 -0.001915436 -0.000131841 14 6 -0.015355382 -0.003896904 0.015011563 15 1 0.000762073 0.003750445 0.002212918 16 1 -0.001408974 -0.002367578 -0.000559761 ------------------------------------------------------------------- Cartesian Forces: Max 0.015355382 RMS 0.004684936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022870958 RMS 0.003378241 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.69D-03 DEPred=-5.15D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 6.93D-01 DXNew= 2.4000D+00 2.0795D+00 Trust test= 5.22D-01 RLast= 6.93D-01 DXMaxT set to 2.08D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00237 0.00237 0.00241 Eigenvalues --- 0.00265 0.00359 0.01876 0.03255 0.03673 Eigenvalues --- 0.03719 0.05183 0.05298 0.09372 0.09579 Eigenvalues --- 0.12137 0.13052 0.13202 0.15573 0.15974 Eigenvalues --- 0.15992 0.16004 0.16007 0.16690 0.21813 Eigenvalues --- 0.21988 0.22150 0.26232 0.28235 0.28401 Eigenvalues --- 0.28927 0.34687 0.36965 0.37094 0.37218 Eigenvalues --- 0.37225 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37270 0.42685 RFO step: Lambda=-7.04523517D-03 EMin= 2.07230334D-03 Quartic linear search produced a step of -0.20362. Iteration 1 RMS(Cart)= 0.15059868 RMS(Int)= 0.00621620 Iteration 2 RMS(Cart)= 0.00809336 RMS(Int)= 0.00126182 Iteration 3 RMS(Cart)= 0.00004196 RMS(Int)= 0.00126151 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00126151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05128 -0.00020 -0.00093 -0.00327 -0.00419 2.04709 R2 2.05216 0.00069 -0.00076 0.00131 0.00055 2.05271 R3 2.52523 -0.00420 0.00163 -0.03344 -0.03181 2.49342 R4 2.04848 0.00253 -0.00095 0.01444 0.01349 2.06197 R5 2.85662 -0.00200 0.00030 -0.02086 -0.02056 2.83606 R6 2.08188 -0.00098 -0.00122 0.00055 -0.00066 2.08121 R7 2.07438 0.00003 -0.00061 -0.00088 -0.00149 2.07289 R8 2.94970 0.00008 -0.00023 -0.02619 -0.02642 2.92328 R9 2.07414 -0.00026 -0.00092 -0.00118 -0.00211 2.07203 R10 2.07486 -0.00119 -0.00089 -0.00001 -0.00090 2.07396 R11 2.87413 -0.00368 0.00137 -0.04234 -0.04096 2.83317 R12 2.05690 0.00048 -0.00092 0.00420 0.00328 2.06018 R13 2.55718 -0.02287 -0.00001 -0.10310 -0.10310 2.45408 R14 2.05211 -0.00062 -0.00058 -0.00489 -0.00547 2.04664 R15 2.05273 0.00015 -0.00167 0.00734 0.00566 2.05839 A1 2.03864 -0.00085 -0.00015 -0.00604 -0.01191 2.02673 A2 2.12398 0.00027 -0.00017 0.00855 0.00268 2.12667 A3 2.11603 0.00093 0.00097 0.01345 0.00873 2.12476 A4 2.09047 0.00068 0.00110 0.01351 0.01449 2.10496 A5 2.16826 0.00019 -0.00211 0.00792 0.00570 2.17397 A6 2.02439 -0.00087 0.00102 -0.02175 -0.02082 2.00357 A7 1.91162 0.00059 -0.00346 0.01607 0.01188 1.92350 A8 1.90051 0.00212 -0.00113 0.03730 0.03619 1.93670 A9 2.01675 -0.00593 0.00376 -0.08269 -0.07897 1.93778 A10 1.86528 -0.00055 0.00036 0.00565 0.00544 1.87072 A11 1.88180 0.00229 0.00089 0.01182 0.01219 1.89400 A12 1.88202 0.00180 -0.00059 0.01741 0.01733 1.89935 A13 1.86056 0.00167 -0.00226 0.03268 0.03114 1.89169 A14 1.90767 0.00116 0.00133 -0.00295 -0.00271 1.90496 A15 2.00275 -0.00449 0.00536 -0.08540 -0.08039 1.92236 A16 1.86330 0.00007 -0.00024 0.01510 0.01437 1.87767 A17 1.89187 0.00122 -0.00181 0.03505 0.03379 1.92566 A18 1.93125 0.00070 -0.00280 0.01351 0.00902 1.94028 A19 2.01128 0.00280 -0.00051 0.00341 0.00259 2.01387 A20 2.20745 -0.00530 0.00048 -0.05103 -0.05087 2.15659 A21 2.06405 0.00251 0.00010 0.04877 0.04855 2.11260 A22 2.12605 -0.00087 -0.00125 -0.00425 -0.00557 2.12048 A23 2.12576 -0.00021 0.00114 0.00508 0.00615 2.13191 A24 2.02990 0.00114 0.00030 0.00061 0.00083 2.03074 D1 -0.09498 0.00321 0.02931 0.13504 0.16425 0.06927 D2 3.03440 0.00343 0.03262 0.10221 0.13442 -3.11436 D3 -3.13116 -0.00093 -0.00362 -0.04975 -0.05296 3.09907 D4 -0.00178 -0.00071 -0.00030 -0.08259 -0.08278 -0.08456 D5 -1.88417 -0.00115 0.02044 -0.08045 -0.06019 -1.94435 D6 0.14988 -0.00027 0.01836 -0.04352 -0.02485 0.12503 D7 2.27027 -0.00040 0.01933 -0.04942 -0.03054 2.23973 D8 1.24564 -0.00093 0.02365 -0.11193 -0.08825 1.15739 D9 -3.00351 -0.00005 0.02156 -0.07501 -0.05292 -3.05642 D10 -0.88311 -0.00018 0.02253 -0.08091 -0.05861 -0.94172 D11 -3.06172 -0.00110 -0.00273 -0.01805 -0.02086 -3.08258 D12 -1.05390 0.00043 -0.00355 0.01533 0.01155 -1.04236 D13 1.12700 -0.00107 -0.00209 -0.03307 -0.03461 1.09239 D14 1.07686 0.00044 -0.00151 0.00897 0.00723 1.08409 D15 3.08467 0.00197 -0.00233 0.04235 0.03964 3.12431 D16 -1.01762 0.00048 -0.00087 -0.00605 -0.00652 -1.02413 D17 -0.93142 -0.00099 -0.00208 -0.01239 -0.01464 -0.94606 D18 1.07640 0.00054 -0.00290 0.02099 0.01776 1.09416 D19 -3.02589 -0.00096 -0.00145 -0.02741 -0.02839 -3.05428 D20 1.65326 -0.00060 0.03452 -0.10347 -0.06956 1.58370 D21 -1.45687 -0.00092 0.03083 -0.14904 -0.11831 -1.57518 D22 -0.42376 -0.00073 0.03530 -0.11566 -0.08026 -0.50402 D23 2.74929 -0.00105 0.03161 -0.16124 -0.12900 2.62029 D24 -2.46145 -0.00192 0.03817 -0.16217 -0.12427 -2.58572 D25 0.71160 -0.00225 0.03447 -0.20774 -0.17302 0.53858 D26 -3.05818 -0.00353 -0.05186 -0.01764 -0.06912 -3.12730 D27 0.02306 -0.00224 -0.03239 0.01198 -0.02004 0.00302 D28 0.11572 -0.00386 -0.05565 -0.06365 -0.11966 -0.00394 D29 -3.08622 -0.00258 -0.03618 -0.03403 -0.07058 3.12639 Item Value Threshold Converged? Maximum Force 0.022871 0.000450 NO RMS Force 0.003378 0.000300 NO Maximum Displacement 0.513725 0.001800 NO RMS Displacement 0.148869 0.001200 NO Predicted change in Energy=-4.615286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.013166 -2.273159 -0.744678 2 1 0 -0.633272 -1.675178 -1.564179 3 1 0 -2.058445 -2.125068 -0.488961 4 6 0 -0.285241 -3.213578 -0.173084 5 1 0 0.752076 -3.371931 -0.472259 6 6 0 -0.760959 -4.098762 0.941582 7 1 0 -0.226560 -3.857125 1.873762 8 1 0 -1.830558 -3.948430 1.132903 9 6 0 -0.518201 -5.589766 0.608447 10 1 0 -0.934735 -6.197788 1.420273 11 1 0 -1.061193 -5.846395 -0.310132 12 6 0 0.950300 -5.853360 0.460902 13 1 0 1.465451 -6.152834 1.373852 14 6 0 1.586939 -5.758826 -0.667028 15 1 0 2.646866 -5.969776 -0.737887 16 1 0 1.087539 -5.474821 -1.592455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083274 0.000000 3 H 1.086247 1.841090 0.000000 4 C 1.319463 2.103080 2.104492 0.000000 5 H 2.097043 2.447539 3.074732 1.091150 0.000000 6 C 2.497981 3.488395 2.761411 1.500779 2.194653 7 H 3.159735 4.092156 3.455182 2.146433 2.587847 8 H 2.645746 3.724972 2.450924 2.152583 3.094978 9 C 3.616051 4.478565 3.947252 2.512237 2.774945 10 H 4.482843 5.426955 4.636265 3.444726 3.796376 11 H 3.599882 4.376619 3.856782 2.748200 3.072002 12 C 4.257518 4.905696 4.884153 2.982775 2.658490 13 H 5.067898 5.752049 5.666641 3.754618 3.413275 14 C 4.349305 4.733962 5.150217 3.198019 2.536178 15 H 5.202005 5.466776 6.081423 4.063605 3.226389 16 H 3.922032 4.171245 4.726073 3.002060 2.406142 6 7 8 9 10 6 C 0.000000 7 H 1.101331 0.000000 8 H 1.096926 1.769185 0.000000 9 C 1.546934 2.165207 2.165945 0.000000 10 H 2.159920 2.487141 2.438174 1.096472 0.000000 11 H 2.170518 3.069722 2.505303 1.097491 1.770245 12 C 2.497613 2.714060 3.437079 1.499249 2.142984 13 H 3.059897 2.895357 3.972546 2.199491 2.401055 14 C 3.294854 3.655251 4.265743 2.467191 3.302779 15 H 4.234924 4.420473 5.256712 3.460444 4.187781 16 H 3.425176 4.044559 4.274663 2.726827 3.699839 11 12 13 14 15 11 H 0.000000 12 C 2.154216 0.000000 13 H 3.051824 1.090203 0.000000 14 C 2.673507 1.298642 2.082112 0.000000 15 H 3.734688 2.080621 2.426663 1.083036 0.000000 16 H 2.529717 2.092463 3.066186 1.089254 1.845743 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.460174 -0.612162 0.129314 2 1 0 -2.858403 -1.618878 0.166987 3 1 0 -3.102726 0.171307 0.520764 4 6 0 -1.221519 -0.367267 -0.253756 5 1 0 -0.579260 -1.175473 -0.607189 6 6 0 -0.597709 0.997044 -0.296816 7 1 0 -0.419784 1.301251 -1.340238 8 1 0 -1.261989 1.746625 0.150516 9 6 0 0.753043 1.013786 0.456971 10 1 0 1.139787 2.039771 0.450906 11 1 0 0.584818 0.729076 1.503454 12 6 0 1.726193 0.086309 -0.206739 13 1 0 2.349559 0.537483 -0.979007 14 6 0 1.853573 -1.166817 0.109362 15 1 0 2.577420 -1.803955 -0.383658 16 1 0 1.250130 -1.632567 0.887441 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4218383 2.2337512 1.7996932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0012801004 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 9.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.005888 0.000347 0.007598 Ang= -1.10 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.330796213 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0083 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010400944 0.004580021 -0.012065655 2 1 0.001075088 0.002696352 -0.000001023 3 1 0.000001831 0.002110089 0.001920880 4 6 0.010408692 -0.000502223 0.008269408 5 1 -0.003443164 0.001798658 0.000571078 6 6 -0.004327852 0.001338805 0.005001054 7 1 0.000581647 0.000104392 -0.001265731 8 1 0.000024840 0.002288171 -0.000920813 9 6 -0.007031739 -0.003195738 0.002762969 10 1 0.000177294 -0.001211057 -0.000164530 11 1 0.001652315 0.001095761 0.000077435 12 6 -0.017989622 -0.012652039 0.033560361 13 1 0.001549642 0.002129480 -0.001014494 14 6 0.024291677 0.000375166 -0.036106094 15 1 0.002722308 0.001172275 -0.001713118 16 1 0.000707986 -0.002128114 0.001088271 ------------------------------------------------------------------- Cartesian Forces: Max 0.036106094 RMS 0.009286858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045451596 RMS 0.007343232 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 DE= 6.88D-04 DEPred=-4.62D-03 R=-1.49D-01 Trust test=-1.49D-01 RLast= 4.78D-01 DXMaxT set to 1.04D+00 ITU= -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52542. Iteration 1 RMS(Cart)= 0.07684047 RMS(Int)= 0.00161089 Iteration 2 RMS(Cart)= 0.00237844 RMS(Int)= 0.00034829 Iteration 3 RMS(Cart)= 0.00000358 RMS(Int)= 0.00034828 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04709 0.00187 0.00220 0.00000 0.00220 2.04929 R2 2.05271 0.00074 -0.00029 0.00000 -0.00029 2.05242 R3 2.49342 0.01623 0.01671 0.00000 0.01671 2.51014 R4 2.06197 -0.00369 -0.00709 0.00000 -0.00709 2.05489 R5 2.83606 0.00652 0.01080 0.00000 0.01080 2.84686 R6 2.08121 -0.00077 0.00035 0.00000 0.00035 2.08156 R7 2.07289 0.00013 0.00078 0.00000 0.00078 2.07367 R8 2.92328 0.01517 0.01388 0.00000 0.01388 2.93716 R9 2.07203 0.00048 0.00111 0.00000 0.00111 2.07314 R10 2.07396 -0.00114 0.00047 0.00000 0.00047 2.07443 R11 2.83317 0.01341 0.02152 0.00000 0.02152 2.85469 R12 2.06018 -0.00070 -0.00173 0.00000 -0.00173 2.05846 R13 2.45408 0.04545 0.05417 0.00000 0.05417 2.50825 R14 2.04664 0.00255 0.00288 0.00000 0.00288 2.04952 R15 2.05839 -0.00180 -0.00298 0.00000 -0.00298 2.05542 A1 2.02673 -0.00037 0.00626 0.00000 0.00785 2.03458 A2 2.12667 0.00046 -0.00141 0.00000 0.00018 2.12685 A3 2.12476 0.00031 -0.00459 0.00000 -0.00300 2.12176 A4 2.10496 -0.00163 -0.00761 0.00000 -0.00758 2.09738 A5 2.17397 0.00079 -0.00300 0.00000 -0.00297 2.17100 A6 2.00357 0.00086 0.01094 0.00000 0.01097 2.01454 A7 1.92350 -0.00382 -0.00624 0.00000 -0.00606 1.91744 A8 1.93670 -0.00675 -0.01902 0.00000 -0.01902 1.91768 A9 1.93778 0.01454 0.04149 0.00000 0.04150 1.97928 A10 1.87072 0.00218 -0.00286 0.00000 -0.00271 1.86800 A11 1.89400 -0.00372 -0.00641 0.00000 -0.00628 1.88772 A12 1.89935 -0.00283 -0.00910 0.00000 -0.00923 1.89012 A13 1.89169 -0.00517 -0.01636 0.00000 -0.01655 1.87515 A14 1.90496 -0.00313 0.00142 0.00000 0.00170 1.90666 A15 1.92236 0.01570 0.04224 0.00000 0.04234 1.96469 A16 1.87767 0.00237 -0.00755 0.00000 -0.00743 1.87025 A17 1.92566 -0.00552 -0.01775 0.00000 -0.01789 1.90777 A18 1.94028 -0.00464 -0.00474 0.00000 -0.00431 1.93596 A19 2.01387 -0.00217 -0.00136 0.00000 -0.00128 2.01259 A20 2.15659 0.00792 0.02673 0.00000 0.02681 2.18339 A21 2.11260 -0.00574 -0.02551 0.00000 -0.02543 2.08717 A22 2.12048 0.00236 0.00293 0.00000 0.00301 2.12349 A23 2.13191 -0.00093 -0.00323 0.00000 -0.00315 2.12876 A24 2.03074 -0.00143 -0.00044 0.00000 -0.00036 2.03038 D1 0.06927 -0.00219 -0.08630 0.00000 -0.08634 -0.01707 D2 -3.11436 -0.00164 -0.07063 0.00000 -0.07059 3.09823 D3 3.09907 0.00213 0.02783 0.00000 0.02779 3.12686 D4 -0.08456 0.00268 0.04350 0.00000 0.04354 -0.04103 D5 -1.94435 0.00124 0.03162 0.00000 0.03167 -1.91268 D6 0.12503 -0.00273 0.01306 0.00000 0.01298 0.13800 D7 2.23973 -0.00103 0.01605 0.00000 0.01616 2.25589 D8 1.15739 0.00171 0.04637 0.00000 0.04637 1.20375 D9 -3.05642 -0.00226 0.02780 0.00000 0.02767 -3.02875 D10 -0.94172 -0.00056 0.03079 0.00000 0.03085 -0.91087 D11 -3.08258 0.00200 0.01096 0.00000 0.01098 -3.07160 D12 -1.04236 0.00022 -0.00607 0.00000 -0.00600 -1.04836 D13 1.09239 0.00249 0.01818 0.00000 0.01805 1.11043 D14 1.08409 0.00008 -0.00380 0.00000 -0.00375 1.08035 D15 3.12431 -0.00170 -0.02083 0.00000 -0.02073 3.10358 D16 -1.02413 0.00057 0.00342 0.00000 0.00332 -1.02081 D17 -0.94606 0.00107 0.00769 0.00000 0.00774 -0.93832 D18 1.09416 -0.00072 -0.00933 0.00000 -0.00925 1.08491 D19 -3.05428 0.00156 0.01492 0.00000 0.01480 -3.03948 D20 1.58370 -0.00330 0.03655 0.00000 0.03670 1.62040 D21 -1.57518 -0.00293 0.06216 0.00000 0.06218 -1.51300 D22 -0.50402 -0.00336 0.04217 0.00000 0.04214 -0.46188 D23 2.62029 -0.00299 0.06778 0.00000 0.06762 2.68791 D24 -2.58572 0.00026 0.06529 0.00000 0.06537 -2.52035 D25 0.53858 0.00063 0.09091 0.00000 0.09085 0.62944 D26 -3.12730 -0.00140 0.03632 0.00000 0.03622 -3.09108 D27 0.00302 -0.00170 0.01053 0.00000 0.01043 0.01346 D28 -0.00394 -0.00096 0.06287 0.00000 0.06297 0.05903 D29 3.12639 -0.00126 0.03708 0.00000 0.03718 -3.11962 Item Value Threshold Converged? Maximum Force 0.045452 0.000450 NO RMS Force 0.007343 0.000300 NO Maximum Displacement 0.269109 0.001800 NO RMS Displacement 0.077830 0.001200 NO Predicted change in Energy=-2.122740D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.079117 -2.228218 -0.748438 2 1 0 -0.707210 -1.568524 -1.524644 3 1 0 -2.107256 -2.076233 -0.433110 4 6 0 -0.318185 -3.172901 -0.207186 5 1 0 0.704116 -3.314178 -0.549791 6 6 0 -0.757853 -4.083789 0.909282 7 1 0 -0.224593 -3.822872 1.837124 8 1 0 -1.828775 -3.944935 1.104219 9 6 0 -0.506922 -5.588843 0.613254 10 1 0 -0.925263 -6.162588 1.449522 11 1 0 -1.062944 -5.877909 -0.288031 12 6 0 0.961144 -5.914443 0.469046 13 1 0 1.457307 -6.242369 1.381646 14 6 0 1.656871 -5.819570 -0.657326 15 1 0 2.699948 -6.112182 -0.708641 16 1 0 1.205572 -5.477242 -1.585866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084439 0.000000 3 H 1.086095 1.846442 0.000000 4 C 1.328306 2.112123 2.110569 0.000000 5 H 2.097305 2.447343 3.074075 1.087399 0.000000 6 C 2.508862 3.500446 2.766439 1.506494 2.204212 7 H 3.155672 4.076333 3.427701 2.147190 2.611252 8 H 2.634662 3.717010 2.435771 2.144225 3.090169 9 C 3.670887 4.557816 3.999297 2.558421 2.827258 10 H 4.509320 5.477101 4.651850 3.471520 3.842600 11 H 3.678651 4.497395 3.945171 2.806825 3.124698 12 C 4.385565 5.064111 4.996080 3.100004 2.804545 13 H 5.204239 5.914092 5.775477 3.885664 3.587764 14 C 4.515721 4.940901 5.313331 3.332915 2.682591 15 H 5.419233 5.737544 6.282835 4.242635 3.440553 16 H 4.059217 4.352075 4.885748 3.087487 2.450256 6 7 8 9 10 6 C 0.000000 7 H 1.101516 0.000000 8 H 1.097340 1.767894 0.000000 9 C 1.554280 2.167077 2.165820 0.000000 10 H 2.154365 2.472942 2.419412 1.097059 0.000000 11 H 2.178418 3.072831 2.502248 1.097740 1.766094 12 C 2.549520 2.766275 3.473623 1.510638 2.140431 13 H 3.128822 2.981646 4.019142 2.208102 2.384872 14 C 3.361263 3.707963 4.332092 2.519842 3.350207 15 H 4.323013 4.502755 5.337860 3.507891 4.219285 16 H 3.467349 4.061917 4.334949 2.789483 3.771437 11 12 13 14 15 11 H 0.000000 12 C 2.161349 0.000000 13 H 3.045048 1.089290 0.000000 14 C 2.745391 1.327309 2.091887 0.000000 15 H 3.793566 2.109380 2.435242 1.084558 0.000000 16 H 2.644063 2.115077 3.074885 1.087679 1.845490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.529996 -0.603537 0.139555 2 1 0 -2.971956 -1.593776 0.129266 3 1 0 -3.168036 0.209833 0.472625 4 6 0 -1.273999 -0.392366 -0.237642 5 1 0 -0.650996 -1.225520 -0.554121 6 6 0 -0.619865 0.963409 -0.296877 7 1 0 -0.457483 1.255037 -1.346601 8 1 0 -1.282444 1.717023 0.147206 9 6 0 0.747844 1.021705 0.439166 10 1 0 1.099353 2.060109 0.397980 11 1 0 0.599967 0.771629 1.497763 12 6 0 1.783209 0.118639 -0.188942 13 1 0 2.419939 0.589692 -0.936763 14 6 0 1.950327 -1.166351 0.098501 15 1 0 2.743038 -1.752492 -0.353509 16 1 0 1.323500 -1.680526 0.823592 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5173788 2.0978760 1.7085579 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.1371046466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002831 0.000201 0.003496 Ang= -0.52 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003054 -0.000138 -0.004103 Ang= 0.59 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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) = -233.333337381 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002338230 0.001892956 -0.002180517 2 1 -0.000359956 -0.000055696 -0.001211149 3 1 -0.000394173 0.000997664 0.000422884 4 6 0.002793792 -0.000510847 0.002324053 5 1 0.000113381 0.000875838 0.000886779 6 6 -0.002496989 0.001135852 0.003588928 7 1 0.000693512 0.000209256 -0.001504591 8 1 0.000052847 0.001327304 -0.000167694 9 6 -0.003112636 -0.002136863 -0.000800657 10 1 0.000246350 -0.001077827 -0.000500285 11 1 0.001896166 0.001741011 -0.000304312 12 6 -0.001833206 -0.002419254 0.005696032 13 1 0.000804600 -0.000026694 -0.000533108 14 6 0.002807150 -0.002149429 -0.006362964 15 1 0.001596561 0.002562901 0.000371202 16 1 -0.000469171 -0.002366172 0.000275400 ------------------------------------------------------------------- Cartesian Forces: Max 0.006362964 RMS 0.001992540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006773134 RMS 0.001766879 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 7 9 ITU= 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00207 0.00237 0.00237 0.00237 0.00242 Eigenvalues --- 0.00249 0.00347 0.02148 0.03000 0.03891 Eigenvalues --- 0.04012 0.05279 0.05348 0.09148 0.09316 Eigenvalues --- 0.12717 0.12839 0.14724 0.15834 0.15948 Eigenvalues --- 0.15998 0.16003 0.16096 0.21158 0.21809 Eigenvalues --- 0.21983 0.22936 0.26341 0.28328 0.28642 Eigenvalues --- 0.30291 0.35998 0.37057 0.37208 0.37222 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37237 Eigenvalues --- 0.37656 0.57028 RFO step: Lambda=-3.64479873D-03 EMin= 2.07443574D-03 Quartic linear search produced a step of -0.00036. Iteration 1 RMS(Cart)= 0.11213563 RMS(Int)= 0.01491241 Iteration 2 RMS(Cart)= 0.02376683 RMS(Int)= 0.00070268 Iteration 3 RMS(Cart)= 0.00048371 RMS(Int)= 0.00062699 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.00062699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04929 0.00071 0.00000 -0.00117 -0.00117 2.04812 R2 2.05242 0.00064 0.00000 -0.00004 -0.00004 2.05238 R3 2.51014 0.00500 0.00001 0.01314 0.01315 2.52328 R4 2.05489 -0.00029 0.00000 0.00149 0.00148 2.05637 R5 2.84686 0.00170 0.00000 -0.00087 -0.00086 2.84600 R6 2.08156 -0.00088 0.00000 -0.00368 -0.00368 2.07788 R7 2.07367 0.00009 0.00000 -0.00176 -0.00176 2.07191 R8 2.93716 0.00641 0.00000 0.00950 0.00951 2.94667 R9 2.07314 0.00009 0.00000 -0.00197 -0.00197 2.07118 R10 2.07443 -0.00117 0.00000 -0.00420 -0.00420 2.07022 R11 2.85469 0.00383 0.00001 0.00000 0.00001 2.85470 R12 2.05846 -0.00007 0.00000 -0.00083 -0.00083 2.05763 R13 2.50825 0.00677 0.00002 -0.00017 -0.00015 2.50810 R14 2.04952 0.00083 0.00000 -0.00088 -0.00088 2.04864 R15 2.05542 -0.00079 0.00000 -0.00185 -0.00185 2.05356 A1 2.03458 -0.00058 0.00000 -0.00536 -0.00836 2.02622 A2 2.12685 0.00011 0.00000 0.00050 -0.00246 2.12438 A3 2.12176 0.00046 0.00000 0.00458 0.00161 2.12337 A4 2.09738 -0.00035 0.00000 0.00550 0.00550 2.10288 A5 2.17100 0.00060 0.00000 -0.00115 -0.00115 2.16985 A6 2.01454 -0.00025 0.00000 -0.00425 -0.00425 2.01028 A7 1.91744 -0.00129 0.00000 -0.00445 -0.00445 1.91299 A8 1.91768 -0.00160 -0.00001 0.00064 0.00067 1.91835 A9 1.97928 0.00249 0.00001 -0.01431 -0.01430 1.96499 A10 1.86800 0.00053 0.00000 0.00392 0.00386 1.87187 A11 1.88772 -0.00028 0.00000 0.00605 0.00596 1.89368 A12 1.89012 0.00009 0.00000 0.00938 0.00935 1.89947 A13 1.87515 -0.00107 -0.00001 0.00492 0.00491 1.88006 A14 1.90666 -0.00065 0.00000 0.00063 0.00057 1.90723 A15 1.96469 0.00375 0.00001 -0.00942 -0.00943 1.95526 A16 1.87025 0.00095 0.00000 0.00810 0.00809 1.87834 A17 1.90777 -0.00145 -0.00001 0.00196 0.00198 1.90975 A18 1.93596 -0.00164 0.00000 -0.00499 -0.00503 1.93094 A19 2.01259 0.00075 0.00000 0.00655 0.00653 2.01913 A20 2.18339 0.00044 0.00001 -0.01736 -0.01737 2.16603 A21 2.08717 -0.00119 -0.00001 0.01089 0.01086 2.09803 A22 2.12349 0.00063 0.00000 0.00118 0.00118 2.12467 A23 2.12876 -0.00059 0.00000 -0.00201 -0.00201 2.12675 A24 2.03038 -0.00002 0.00000 0.00078 0.00078 2.03116 D1 -0.01707 0.00068 -0.00003 -0.03600 -0.03586 -0.05293 D2 3.09823 0.00105 -0.00002 -0.03095 -0.03078 3.06745 D3 3.12686 0.00053 0.00001 0.11314 0.11296 -3.04337 D4 -0.04103 0.00090 0.00001 0.11820 0.11804 0.07701 D5 -1.91268 -0.00020 0.00001 -0.08792 -0.08787 -2.00055 D6 0.13800 -0.00127 0.00000 -0.08541 -0.08542 0.05259 D7 2.25589 -0.00061 0.00001 -0.08270 -0.08270 2.17318 D8 1.20375 0.00016 0.00001 -0.08295 -0.08291 1.12084 D9 -3.02875 -0.00091 0.00001 -0.08044 -0.08045 -3.10921 D10 -0.91087 -0.00025 0.00001 -0.07773 -0.07774 -0.98861 D11 -3.07160 0.00010 0.00000 0.01761 0.01761 -3.05398 D12 -1.04836 0.00030 0.00000 0.03016 0.03016 -1.01820 D13 1.11043 0.00032 0.00001 0.01763 0.01764 1.12808 D14 1.08035 0.00030 0.00000 0.02837 0.02838 1.10873 D15 3.10358 0.00050 -0.00001 0.04091 0.04094 -3.13867 D16 -1.02081 0.00052 0.00000 0.02838 0.02842 -0.99240 D17 -0.93832 -0.00023 0.00000 0.01568 0.01564 -0.92268 D18 1.08491 -0.00003 0.00000 0.02823 0.02819 1.11310 D19 -3.03948 0.00000 0.00000 0.01570 0.01568 -3.02381 D20 1.62040 -0.00177 0.00001 -0.22691 -0.22693 1.39347 D21 -1.51300 -0.00171 0.00002 -0.23855 -0.23854 -1.75154 D22 -0.46188 -0.00184 0.00001 -0.22843 -0.22843 -0.69030 D23 2.68791 -0.00178 0.00002 -0.24006 -0.24004 2.44787 D24 -2.52035 -0.00112 0.00002 -0.23659 -0.23655 -2.75691 D25 0.62944 -0.00106 0.00003 -0.24823 -0.24817 0.38127 D26 -3.09108 -0.00257 0.00001 -0.10129 -0.10127 3.09083 D27 0.01346 -0.00202 0.00000 -0.10311 -0.10310 -0.08964 D28 0.05903 -0.00251 0.00002 -0.11336 -0.11336 -0.05432 D29 -3.11962 -0.00196 0.00001 -0.11518 -0.11518 3.04839 Item Value Threshold Converged? Maximum Force 0.006773 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.769807 0.001800 NO RMS Displacement 0.130265 0.001200 NO Predicted change in Energy=-2.662211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.104902 -2.226753 -0.742364 2 1 0 -0.717814 -1.517928 -1.465130 3 1 0 -2.132264 -2.072978 -0.425443 4 6 0 -0.316656 -3.128150 -0.151530 5 1 0 0.734700 -3.203749 -0.421859 6 6 0 -0.771279 -4.077789 0.925343 7 1 0 -0.252988 -3.843853 1.866459 8 1 0 -1.845363 -3.951438 1.105582 9 6 0 -0.493410 -5.569221 0.564968 10 1 0 -0.933163 -6.190468 1.353592 11 1 0 -1.002159 -5.815358 -0.373513 12 6 0 0.985143 -5.861107 0.461438 13 1 0 1.504135 -6.010200 1.406961 14 6 0 1.648889 -5.943733 -0.684927 15 1 0 2.719868 -6.109466 -0.713066 16 1 0 1.144103 -5.884606 -1.645452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083818 0.000000 3 H 1.086075 1.841114 0.000000 4 C 1.335265 2.116433 2.117746 0.000000 5 H 2.107459 2.457683 3.081906 1.088184 0.000000 6 C 2.513739 3.502871 2.774197 1.506038 2.201561 7 H 3.185392 4.089679 3.452607 2.142093 2.573258 8 H 2.633956 3.715091 2.440279 2.143613 3.090120 9 C 3.640760 4.537029 3.986285 2.550185 2.842102 10 H 4.487043 5.461153 4.642901 3.467458 3.854151 11 H 3.608974 4.443015 3.909634 2.782136 3.136801 12 C 4.361876 5.047270 4.985450 3.088603 2.811492 13 H 5.073573 5.776371 5.664170 3.748385 3.436972 14 C 4.626295 5.079148 5.417305 3.474967 2.900424 15 H 5.450246 5.784935 6.318160 4.292324 3.531130 16 H 4.387879 4.750487 5.172187 3.458855 2.975195 6 7 8 9 10 6 C 0.000000 7 H 1.099568 0.000000 8 H 1.096406 1.768097 0.000000 9 C 1.559312 2.174530 2.176525 0.000000 10 H 2.161716 2.496452 2.430405 1.096019 0.000000 11 H 2.181624 3.076616 2.524463 1.095516 1.768717 12 C 2.545673 2.752520 3.474697 1.510641 2.141102 13 H 3.023851 2.826956 3.943154 2.212149 2.444538 14 C 3.454263 3.812637 4.402835 2.508375 3.299004 15 H 4.358922 4.541456 5.367112 3.500056 4.197889 16 H 3.679982 4.295353 4.499137 2.768912 3.660990 11 12 13 14 15 11 H 0.000000 12 C 2.156063 0.000000 13 H 3.080513 1.088850 0.000000 14 C 2.672362 1.327229 2.097943 0.000000 15 H 3.749037 2.109600 2.445889 1.084091 0.000000 16 H 2.495810 2.113009 3.076138 1.086699 1.844706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524479 -0.655648 0.173752 2 1 0 -2.968791 -1.640050 0.083187 3 1 0 -3.180046 0.133371 0.530459 4 6 0 -1.298265 -0.393956 -0.285429 5 1 0 -0.691913 -1.184901 -0.722337 6 6 0 -0.660260 0.970214 -0.273619 7 1 0 -0.505795 1.314255 -1.306492 8 1 0 -1.328454 1.690783 0.212595 9 6 0 0.714237 0.982154 0.462635 10 1 0 1.061818 2.020799 0.503386 11 1 0 0.575349 0.638239 1.493454 12 6 0 1.744426 0.135213 -0.246900 13 1 0 2.221527 0.596774 -1.109993 14 6 0 2.080743 -1.093910 0.124160 15 1 0 2.792190 -1.685509 -0.440736 16 1 0 1.685706 -1.548160 1.028880 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5896813 2.0328914 1.6919677 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4002645786 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 -0.008124 -0.004844 -0.012957 Ang= -1.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.334727551 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005217557 0.002969943 0.007563996 2 1 -0.000118754 -0.001115303 -0.003069156 3 1 -0.001866863 -0.002877918 -0.002376691 4 6 -0.002066051 0.003887288 -0.001459848 5 1 -0.001100176 -0.000584524 -0.001738002 6 6 -0.001210328 0.000144978 0.001502017 7 1 0.000866378 -0.000359404 0.000057661 8 1 -0.000316387 0.000344763 -0.000210370 9 6 -0.001229480 -0.002877039 0.001336700 10 1 -0.000803563 -0.001325877 0.000624296 11 1 0.000750172 0.001328260 -0.000880594 12 6 -0.004751039 -0.001548151 0.003089919 13 1 0.001347719 0.003851263 0.000113239 14 6 0.004236841 -0.003197586 -0.004410386 15 1 0.001032011 -0.001456647 -0.000451719 16 1 0.000011963 0.002815955 0.000308938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007563996 RMS 0.002415298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006689054 RMS 0.001523222 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -1.39D-03 DEPred=-2.66D-03 R= 5.22D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-01 DXNew= 1.7487D+00 2.0358D+00 Trust test= 5.22D-01 RLast= 6.79D-01 DXMaxT set to 1.75D+00 ITU= 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.00237 0.00237 0.00238 0.00240 Eigenvalues --- 0.00332 0.01487 0.02432 0.03041 0.03990 Eigenvalues --- 0.04174 0.05314 0.05372 0.08965 0.09110 Eigenvalues --- 0.12608 0.12764 0.13647 0.15836 0.15916 Eigenvalues --- 0.15996 0.16027 0.16034 0.18473 0.21724 Eigenvalues --- 0.21943 0.22263 0.25510 0.27985 0.28489 Eigenvalues --- 0.29687 0.35499 0.36941 0.37120 0.37219 Eigenvalues --- 0.37225 0.37229 0.37230 0.37231 0.37245 Eigenvalues --- 0.37296 0.45917 RFO step: Lambda=-4.65432129D-03 EMin= 1.04119938D-03 Quartic linear search produced a step of -0.18629. Iteration 1 RMS(Cart)= 0.11774223 RMS(Int)= 0.01122521 Iteration 2 RMS(Cart)= 0.01444073 RMS(Int)= 0.00354897 Iteration 3 RMS(Cart)= 0.00023860 RMS(Int)= 0.00354031 Iteration 4 RMS(Cart)= 0.00000227 RMS(Int)= 0.00354031 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00354031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04812 0.00127 0.00022 0.00544 0.00566 2.05378 R2 2.05238 0.00067 0.00001 0.00320 0.00321 2.05559 R3 2.52328 -0.00354 -0.00245 0.02542 0.02297 2.54625 R4 2.05637 -0.00059 -0.00028 -0.00523 -0.00551 2.05086 R5 2.84600 0.00223 0.00016 0.01852 0.01869 2.86468 R6 2.07788 0.00038 0.00069 -0.00334 -0.00265 2.07523 R7 2.07191 0.00031 0.00033 0.00074 0.00107 2.07298 R8 2.94667 0.00247 -0.00177 0.04242 0.04064 2.98732 R9 2.07118 0.00152 0.00037 0.00270 0.00307 2.07424 R10 2.07022 0.00011 0.00078 -0.00447 -0.00369 2.06653 R11 2.85470 0.00184 0.00000 0.03303 0.03303 2.88773 R12 2.05763 0.00021 0.00015 -0.00101 -0.00086 2.05677 R13 2.50810 0.00669 0.00003 0.06717 0.06719 2.57529 R14 2.04864 0.00125 0.00016 0.00622 0.00639 2.05502 R15 2.05356 -0.00012 0.00035 -0.00520 -0.00486 2.04871 A1 2.02622 0.00036 0.00156 0.01093 -0.00411 2.02211 A2 2.12438 0.00037 0.00046 0.01398 -0.00185 2.12253 A3 2.12337 0.00002 -0.00030 0.01526 -0.00133 2.12204 A4 2.10288 -0.00124 -0.00102 -0.00805 -0.01144 2.09144 A5 2.16985 0.00075 0.00021 0.00180 -0.00039 2.16946 A6 2.01028 0.00051 0.00079 0.00853 0.00688 2.01716 A7 1.91299 0.00002 0.00083 -0.01626 -0.01563 1.89736 A8 1.91835 -0.00080 -0.00013 -0.02723 -0.02754 1.89081 A9 1.96499 0.00104 0.00266 0.03579 0.03852 2.00350 A10 1.87187 0.00043 -0.00072 0.00651 0.00554 1.87741 A11 1.89368 -0.00075 -0.00111 -0.00256 -0.00356 1.89012 A12 1.89947 0.00002 -0.00174 0.00291 0.00141 1.90088 A13 1.88006 -0.00004 -0.00091 -0.01223 -0.01292 1.86714 A14 1.90723 -0.00047 -0.00011 -0.00218 -0.00224 1.90499 A15 1.95526 0.00057 0.00176 0.04247 0.04431 1.99957 A16 1.87834 0.00041 -0.00151 0.00845 0.00673 1.88507 A17 1.90975 -0.00015 -0.00037 -0.01941 -0.01974 1.89000 A18 1.93094 -0.00030 0.00094 -0.01818 -0.01750 1.91343 A19 2.01913 -0.00075 -0.00122 0.00872 0.00655 2.02567 A20 2.16603 0.00258 0.00324 0.01766 0.01998 2.18600 A21 2.09803 -0.00182 -0.00202 -0.02614 -0.02904 2.06898 A22 2.12467 0.00086 -0.00022 0.01023 0.00771 2.13238 A23 2.12675 -0.00085 0.00038 -0.00760 -0.00952 2.11723 A24 2.03116 0.00004 -0.00014 0.00147 -0.00098 2.03017 D1 -0.05293 0.00203 0.00668 0.09046 0.09622 0.04330 D2 3.06745 0.00317 0.00573 0.22705 0.23101 -2.98472 D3 -3.04337 -0.00414 -0.02104 -0.23793 -0.25720 2.98262 D4 0.07701 -0.00301 -0.02199 -0.10134 -0.12242 -0.04540 D5 -2.00055 -0.00074 0.01637 -0.12232 -0.10637 -2.10692 D6 0.05259 -0.00067 0.01591 -0.14019 -0.12423 -0.07164 D7 2.17318 -0.00050 0.01541 -0.13147 -0.11636 2.05682 D8 1.12084 0.00032 0.01545 0.00757 0.02304 1.14388 D9 -3.10921 0.00039 0.01499 -0.01030 0.00518 -3.10403 D10 -0.98861 0.00056 0.01448 -0.00159 0.01304 -0.97557 D11 -3.05398 0.00034 -0.00328 0.03527 0.03196 -3.02202 D12 -1.01820 0.00055 -0.00562 0.03739 0.03167 -0.98652 D13 1.12808 0.00022 -0.00329 0.04152 0.03829 1.16636 D14 1.10873 0.00016 -0.00529 0.03440 0.02904 1.13777 D15 -3.13867 0.00037 -0.00763 0.03651 0.02876 -3.10991 D16 -0.99240 0.00003 -0.00529 0.04064 0.03537 -0.95703 D17 -0.92268 0.00004 -0.00291 0.02648 0.02364 -0.89904 D18 1.11310 0.00025 -0.00525 0.02860 0.02336 1.13646 D19 -3.02381 -0.00009 -0.00292 0.03273 0.02997 -2.99384 D20 1.39347 -0.00082 0.04227 -0.26466 -0.22270 1.17077 D21 -1.75154 -0.00017 0.04444 -0.18625 -0.14150 -1.89304 D22 -0.69030 -0.00103 0.04255 -0.26337 -0.22096 -0.91127 D23 2.44787 -0.00038 0.04472 -0.18496 -0.13976 2.30811 D24 -2.75691 -0.00124 0.04407 -0.25075 -0.20716 -2.96407 D25 0.38127 -0.00060 0.04623 -0.17233 -0.12596 0.25531 D26 3.09083 0.00079 0.01887 -0.05622 -0.03678 3.05405 D27 -0.08964 0.00210 0.01921 0.07433 0.09394 0.00430 D28 -0.05432 0.00146 0.02112 0.02562 0.04633 -0.00799 D29 3.04839 0.00277 0.02146 0.15617 0.17705 -3.05775 Item Value Threshold Converged? Maximum Force 0.006689 0.000450 NO RMS Force 0.001523 0.000300 NO Maximum Displacement 0.382388 0.001800 NO RMS Displacement 0.119038 0.001200 NO Predicted change in Energy=-3.724936D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154000 -2.137531 -0.668961 2 1 0 -0.816602 -1.504969 -1.485780 3 1 0 -2.229387 -2.172617 -0.509084 4 6 0 -0.319998 -2.995142 -0.048894 5 1 0 0.725438 -3.035294 -0.337440 6 6 0 -0.761716 -4.039366 0.957343 7 1 0 -0.246478 -3.851855 1.908835 8 1 0 -1.837398 -3.915734 1.133326 9 6 0 -0.481371 -5.534549 0.527431 10 1 0 -0.956891 -6.178534 1.278419 11 1 0 -0.961906 -5.726907 -0.435878 12 6 0 0.998856 -5.905274 0.445895 13 1 0 1.541061 -5.918992 1.389521 14 6 0 1.691364 -6.128755 -0.706355 15 1 0 2.763304 -6.311816 -0.711532 16 1 0 1.212566 -6.049462 -1.675789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086813 0.000000 3 H 1.087773 1.842728 0.000000 4 C 1.347420 2.128819 2.129340 0.000000 5 H 2.109069 2.457329 3.082964 1.085269 0.000000 6 C 2.532929 3.520657 2.790918 1.515926 2.212747 7 H 3.226072 4.166092 3.549381 2.138239 2.580145 8 H 2.622457 3.703178 2.426855 2.132519 3.083255 9 C 3.663812 4.516958 3.928424 2.608981 2.907003 10 H 4.490083 5.431637 4.567470 3.507332 3.914229 11 H 3.602062 4.352949 3.774235 2.832727 3.178302 12 C 4.480355 5.137113 5.026556 3.233119 2.987500 13 H 5.079385 5.771440 5.644139 3.752530 3.458808 14 C 4.901771 5.317592 5.573350 3.781185 3.261688 15 H 5.724661 6.043258 6.488522 4.576699 3.876653 16 H 4.681617 4.980566 5.313960 3.784761 3.333718 6 7 8 9 10 6 C 0.000000 7 H 1.098165 0.000000 8 H 1.096972 1.771023 0.000000 9 C 1.580820 2.189728 2.196925 0.000000 10 H 2.171916 2.513074 2.432407 1.097641 0.000000 11 H 2.197484 3.086314 2.551320 1.093563 1.772795 12 C 2.615875 2.812042 3.532020 1.528122 2.143061 13 H 3.003756 2.781733 3.936072 2.231866 2.513855 14 C 3.626435 3.972243 4.553465 2.568285 3.309842 15 H 4.513860 4.687912 5.505558 3.559085 4.221080 16 H 3.856379 4.450597 4.663283 2.826436 3.667499 11 12 13 14 15 11 H 0.000000 12 C 2.157295 0.000000 13 H 3.103839 1.088396 0.000000 14 C 2.697124 1.362787 2.111702 0.000000 15 H 3.780911 2.148997 2.462237 1.087471 0.000000 16 H 2.523837 2.137289 3.085621 1.084130 1.844833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.595352 -0.680306 0.178544 2 1 0 -2.981122 -1.696086 0.201676 3 1 0 -3.136520 0.046528 0.780289 4 6 0 -1.399197 -0.391419 -0.370363 5 1 0 -0.816052 -1.177822 -0.838680 6 6 0 -0.714695 0.957136 -0.266027 7 1 0 -0.556576 1.351237 -1.278770 8 1 0 -1.389093 1.646967 0.256150 9 6 0 0.677860 0.937587 0.481903 10 1 0 0.996366 1.982040 0.593662 11 1 0 0.541967 0.516748 1.482057 12 6 0 1.781583 0.175377 -0.250207 13 1 0 2.123416 0.611467 -1.187001 14 6 0 2.293872 -1.027857 0.133169 15 1 0 3.023428 -1.564843 -0.468486 16 1 0 1.929757 -1.539341 1.016991 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7173636 1.8528006 1.5885117 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.6201053700 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.010540 -0.003675 -0.012505 Ang= -1.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.332190096 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008044672 -0.017908231 -0.000996381 2 1 0.001333967 0.003180138 0.004222967 3 1 0.001043665 0.002790145 0.004030785 4 6 -0.011759444 0.000673377 -0.012089785 5 1 0.002600684 0.002220567 0.001702146 6 6 0.003242951 0.001582609 0.000624698 7 1 0.000074879 -0.001679948 0.001724343 8 1 0.000158527 -0.002375720 0.000898306 9 6 0.005848860 0.001565293 -0.001075392 10 1 -0.001251696 -0.000143781 -0.000054144 11 1 -0.000637563 0.000814527 -0.001131243 12 6 0.012046286 0.004835618 -0.025686888 13 1 -0.001098302 -0.001464632 0.001341168 14 6 -0.015549650 0.010258642 0.025670470 15 1 -0.002198081 -0.002053473 0.001823320 16 1 -0.001899756 -0.002295131 -0.001004372 ------------------------------------------------------------------- Cartesian Forces: Max 0.025686888 RMS 0.007458111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033349674 RMS 0.005648397 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 11 10 DE= 2.54D-03 DEPred=-3.72D-03 R=-6.81D-01 Trust test=-6.81D-01 RLast= 6.70D-01 DXMaxT set to 8.74D-01 ITU= -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67518. Iteration 1 RMS(Cart)= 0.07868642 RMS(Int)= 0.00425862 Iteration 2 RMS(Cart)= 0.00531588 RMS(Int)= 0.00079136 Iteration 3 RMS(Cart)= 0.00002049 RMS(Int)= 0.00079114 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00079114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05378 -0.00091 -0.00382 0.00000 -0.00382 2.04996 R2 2.05559 -0.00053 -0.00217 0.00000 -0.00217 2.05343 R3 2.54625 -0.01739 -0.01551 0.00000 -0.01551 2.53075 R4 2.05086 0.00197 0.00372 0.00000 0.00372 2.05458 R5 2.86468 -0.00378 -0.01262 0.00000 -0.01262 2.85207 R6 2.07523 0.00124 0.00179 0.00000 0.00179 2.07702 R7 2.07298 -0.00028 -0.00072 0.00000 -0.00072 2.07225 R8 2.98732 -0.01170 -0.02744 0.00000 -0.02744 2.95987 R9 2.07424 0.00059 -0.00207 0.00000 -0.00207 2.07217 R10 2.06653 0.00113 0.00249 0.00000 0.00249 2.06903 R11 2.88773 -0.01079 -0.02230 0.00000 -0.02230 2.86543 R12 2.05677 0.00063 0.00058 0.00000 0.00058 2.05735 R13 2.57529 -0.03335 -0.04537 0.00000 -0.04537 2.52993 R14 2.05502 -0.00183 -0.00431 0.00000 -0.00431 2.05071 R15 2.04871 0.00157 0.00328 0.00000 0.00328 2.05199 A1 2.02211 0.00107 0.00277 0.00000 0.00646 2.02857 A2 2.12253 0.00040 0.00125 0.00000 0.00493 2.12746 A3 2.12204 -0.00003 0.00090 0.00000 0.00458 2.12662 A4 2.09144 0.00012 0.00772 0.00000 0.00825 2.09969 A5 2.16946 -0.00044 0.00026 0.00000 0.00079 2.17025 A6 2.01716 0.00055 -0.00464 0.00000 -0.00411 2.01305 A7 1.89736 0.00449 0.01055 0.00000 0.01060 1.90796 A8 1.89081 0.00514 0.01859 0.00000 0.01863 1.90945 A9 2.00350 -0.01082 -0.02601 0.00000 -0.02602 1.97748 A10 1.87741 -0.00135 -0.00374 0.00000 -0.00369 1.87372 A11 1.89012 0.00171 0.00240 0.00000 0.00238 1.89250 A12 1.90088 0.00127 -0.00095 0.00000 -0.00101 1.89987 A13 1.86714 0.00239 0.00872 0.00000 0.00868 1.87581 A14 1.90499 0.00214 0.00152 0.00000 0.00151 1.90650 A15 1.99957 -0.00988 -0.02992 0.00000 -0.02993 1.96963 A16 1.88507 -0.00122 -0.00454 0.00000 -0.00450 1.88057 A17 1.89000 0.00372 0.01333 0.00000 0.01332 1.90332 A18 1.91343 0.00319 0.01182 0.00000 0.01188 1.92531 A19 2.02567 0.00040 -0.00442 0.00000 -0.00422 2.02146 A20 2.18600 -0.00326 -0.01349 0.00000 -0.01329 2.17272 A21 2.06898 0.00296 0.01961 0.00000 0.01981 2.08879 A22 2.13238 -0.00163 -0.00521 0.00000 -0.00470 2.12768 A23 2.11723 0.00031 0.00643 0.00000 0.00693 2.12416 A24 2.03017 0.00165 0.00066 0.00000 0.00117 2.03134 D1 0.04330 -0.00330 -0.06497 0.00000 -0.06511 -0.02181 D2 -2.98472 -0.00591 -0.15597 0.00000 -0.15594 -3.14067 D3 2.98262 0.00556 0.17366 0.00000 0.17363 -3.12694 D4 -0.04540 0.00295 0.08265 0.00000 0.08279 0.03739 D5 -2.10692 -0.00054 0.07182 0.00000 0.07192 -2.03500 D6 -0.07164 0.00308 0.08388 0.00000 0.08387 0.01223 D7 2.05682 0.00124 0.07857 0.00000 0.07864 2.13546 D8 1.14388 -0.00303 -0.01555 0.00000 -0.01557 1.12831 D9 -3.10403 0.00060 -0.00350 0.00000 -0.00361 -3.10764 D10 -0.97557 -0.00124 -0.00881 0.00000 -0.00885 -0.98441 D11 -3.02202 -0.00045 -0.02158 0.00000 -0.02157 -3.04359 D12 -0.98652 0.00051 -0.02139 0.00000 -0.02137 -1.00789 D13 1.16636 -0.00073 -0.02585 0.00000 -0.02586 1.14050 D14 1.13777 -0.00023 -0.01961 0.00000 -0.01960 1.11818 D15 -3.10991 0.00073 -0.01942 0.00000 -0.01939 -3.12930 D16 -0.95703 -0.00051 -0.02388 0.00000 -0.02389 -0.98091 D17 -0.89904 -0.00025 -0.01596 0.00000 -0.01598 -0.91501 D18 1.13646 0.00071 -0.01577 0.00000 -0.01577 1.12069 D19 -2.99384 -0.00053 -0.02023 0.00000 -0.02027 -3.01411 D20 1.17077 0.00095 0.15037 0.00000 0.15044 1.32120 D21 -1.89304 -0.00058 0.09554 0.00000 0.09547 -1.79757 D22 -0.91127 0.00156 0.14919 0.00000 0.14923 -0.76204 D23 2.30811 0.00003 0.09436 0.00000 0.09426 2.40237 D24 -2.96407 -0.00090 0.13987 0.00000 0.13998 -2.82409 D25 0.25531 -0.00243 0.08505 0.00000 0.08501 0.34032 D26 3.05405 0.00288 0.02483 0.00000 0.02473 3.07878 D27 0.00430 -0.00153 -0.06343 0.00000 -0.06353 -0.05923 D28 -0.00799 0.00143 -0.03128 0.00000 -0.03118 -0.03917 D29 -3.05775 -0.00298 -0.11954 0.00000 -0.11944 3.10600 Item Value Threshold Converged? Maximum Force 0.033350 0.000450 NO RMS Force 0.005648 0.000300 NO Maximum Displacement 0.254874 0.001800 NO RMS Displacement 0.079880 0.001200 NO Predicted change in Energy=-6.844039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120256 -2.196891 -0.718313 2 1 0 -0.753427 -1.509871 -1.473436 3 1 0 -2.169293 -2.101720 -0.451442 4 6 0 -0.316427 -3.084760 -0.119115 5 1 0 0.732882 -3.149344 -0.396360 6 6 0 -0.767341 -4.065463 0.935746 7 1 0 -0.249638 -3.847009 1.880367 8 1 0 -1.841839 -3.939420 1.114848 9 6 0 -0.489755 -5.558613 0.552683 10 1 0 -0.941403 -6.187265 1.329358 11 1 0 -0.989785 -5.787012 -0.394190 12 6 0 0.989726 -5.876666 0.456755 13 1 0 1.514670 -5.981459 1.404766 14 6 0 1.664544 -6.005054 -0.692361 15 1 0 2.735849 -6.176943 -0.712271 16 1 0 1.168333 -5.939307 -1.655976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084791 0.000000 3 H 1.086626 1.843756 0.000000 4 C 1.339213 2.122599 2.123658 0.000000 5 H 2.108303 2.461113 3.085964 1.087237 0.000000 6 C 2.520321 3.512179 2.783172 1.509250 2.205550 7 H 3.199062 4.118739 3.488329 2.140890 2.575959 8 H 2.630127 3.713026 2.436726 2.140092 3.088229 9 C 3.648855 4.535085 3.972308 2.569301 2.863582 10 H 4.488656 5.456098 4.622839 3.480547 3.874313 11 H 3.607082 4.417530 3.869870 2.798436 3.150377 12 C 4.401540 5.082628 5.005441 3.135666 2.869156 13 H 5.076736 5.781298 5.662991 3.750466 3.446175 14 C 4.717827 5.163655 5.476529 3.575049 3.018392 15 H 5.541696 5.876732 6.382468 4.385181 3.643903 16 H 4.485815 4.831810 5.226637 3.565795 3.091948 6 7 8 9 10 6 C 0.000000 7 H 1.099112 0.000000 8 H 1.096590 1.769086 0.000000 9 C 1.566298 2.179447 2.183105 0.000000 10 H 2.165011 2.501789 2.430968 1.096546 0.000000 11 H 2.186765 3.079779 2.533137 1.094881 1.770074 12 C 2.568496 2.771678 3.493389 1.516319 2.141768 13 H 3.016388 2.809778 3.939559 2.218684 2.465834 14 C 3.510956 3.865253 4.452816 2.527934 3.303258 15 H 4.409835 4.589498 5.412956 3.519511 4.206012 16 H 3.738335 4.346731 4.553916 2.787895 3.663972 11 12 13 14 15 11 H 0.000000 12 C 2.156527 0.000000 13 H 3.089716 1.088702 0.000000 14 C 2.679909 1.338779 2.102608 0.000000 15 H 3.759464 2.122670 2.451803 1.085189 0.000000 16 H 2.504551 2.121192 3.080563 1.085864 1.845035 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.547787 -0.664849 0.174498 2 1 0 -2.978111 -1.659353 0.123966 3 1 0 -3.173599 0.107473 0.613397 4 6 0 -1.330203 -0.395077 -0.313563 5 1 0 -0.730650 -1.184779 -0.759648 6 6 0 -0.678388 0.965523 -0.271880 7 1 0 -0.522348 1.325549 -1.298564 8 1 0 -1.349581 1.675936 0.225436 9 6 0 0.701468 0.969043 0.469250 10 1 0 1.038571 2.010561 0.532621 11 1 0 0.563133 0.600256 1.490830 12 6 0 1.757041 0.149882 -0.247663 13 1 0 2.189075 0.606686 -1.136454 14 6 0 2.152130 -1.072895 0.127905 15 1 0 2.870590 -1.645983 -0.449175 16 1 0 1.767344 -1.546104 1.026301 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6265789 1.9707584 1.6564982 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1127416101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.003233 -0.001111 -0.004412 Ang= -0.64 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.007317 0.002577 0.008095 Ang= 1.28 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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) = -233.335537625 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005725014 -0.003846595 0.004823939 2 1 0.000436336 -0.000051401 -0.000458762 3 1 -0.000354866 -0.001206210 -0.000363473 4 6 -0.005432814 0.003091252 -0.004913768 5 1 0.000129724 0.000287077 -0.000640366 6 6 0.000344196 0.000508025 0.001088352 7 1 0.000603293 -0.000766300 0.000610921 8 1 -0.000155138 -0.000516944 0.000180197 9 6 0.001235601 -0.001170510 0.000445595 10 1 -0.000949305 -0.000964574 0.000397645 11 1 0.000332917 0.001170820 -0.000949953 12 6 0.000926368 0.001361837 -0.007116154 13 1 0.000526201 0.002090593 0.000328789 14 6 -0.002783016 0.000595438 0.006369053 15 1 -0.000051788 -0.001703243 0.000300551 16 1 -0.000532724 0.001120735 -0.000102566 ------------------------------------------------------------------- Cartesian Forces: Max 0.007116154 RMS 0.002321458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008659411 RMS 0.001678471 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 -- RFO/linear search Update second derivatives using D2CorX and points 11 10 12 ITU= 0 -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00237 0.00238 0.00238 0.00242 Eigenvalues --- 0.00329 0.02171 0.03004 0.03422 0.03917 Eigenvalues --- 0.04202 0.05296 0.05348 0.09187 0.09385 Eigenvalues --- 0.12720 0.12825 0.14555 0.15887 0.15954 Eigenvalues --- 0.15988 0.16001 0.16072 0.21032 0.21793 Eigenvalues --- 0.22086 0.22221 0.26443 0.27854 0.28616 Eigenvalues --- 0.29000 0.36005 0.37008 0.37109 0.37215 Eigenvalues --- 0.37225 0.37228 0.37230 0.37231 0.37245 Eigenvalues --- 0.37281 0.52883 RFO step: Lambda=-1.62117249D-03 EMin= 2.00277146D-03 Quartic linear search produced a step of -0.00125. Iteration 1 RMS(Cart)= 0.08008111 RMS(Int)= 0.00374688 Iteration 2 RMS(Cart)= 0.00537757 RMS(Int)= 0.00013117 Iteration 3 RMS(Cart)= 0.00001636 RMS(Int)= 0.00013059 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04996 0.00043 0.00000 -0.00116 -0.00116 2.04880 R2 2.05343 0.00015 0.00000 -0.00079 -0.00079 2.05264 R3 2.53075 -0.00866 -0.00001 -0.02024 -0.02025 2.51050 R4 2.05458 0.00027 0.00000 0.00205 0.00205 2.05663 R5 2.85207 0.00011 -0.00001 -0.00599 -0.00599 2.84607 R6 2.07702 0.00066 0.00000 0.00141 0.00142 2.07844 R7 2.07225 0.00012 0.00000 -0.00052 -0.00052 2.07174 R8 2.95987 -0.00253 -0.00002 -0.01289 -0.01291 2.94697 R9 2.07217 0.00123 0.00000 0.00138 0.00138 2.07355 R10 2.06903 0.00042 0.00000 0.00052 0.00052 2.06955 R11 2.86543 -0.00258 -0.00001 -0.01650 -0.01651 2.84892 R12 2.05735 0.00034 0.00000 0.00081 0.00081 2.05816 R13 2.52993 -0.00733 -0.00003 -0.01671 -0.01674 2.51319 R14 2.05071 0.00021 0.00000 -0.00148 -0.00149 2.04922 R15 2.05199 0.00040 0.00000 0.00202 0.00203 2.05401 A1 2.02857 0.00067 0.00000 0.00160 0.00102 2.02959 A2 2.12746 -0.00010 0.00000 0.00097 0.00040 2.12786 A3 2.12662 -0.00054 0.00000 -0.00065 -0.00122 2.12540 A4 2.09969 -0.00078 0.00000 0.00154 0.00154 2.10123 A5 2.17025 0.00028 0.00000 0.00124 0.00124 2.17149 A6 2.01305 0.00050 0.00000 -0.00290 -0.00291 2.01013 A7 1.90796 0.00156 0.00001 0.01218 0.01207 1.92003 A8 1.90945 0.00129 0.00001 0.01227 0.01220 1.92165 A9 1.97748 -0.00330 -0.00002 -0.02772 -0.02773 1.94975 A10 1.87372 -0.00023 0.00000 0.00157 0.00147 1.87519 A11 1.89250 0.00019 0.00000 0.00002 0.00006 1.89257 A12 1.89987 0.00062 0.00000 0.00293 0.00300 1.90287 A13 1.87581 0.00094 0.00001 0.00928 0.00938 1.88520 A14 1.90650 0.00049 0.00000 -0.00168 -0.00180 1.90469 A15 1.96963 -0.00329 -0.00002 -0.02690 -0.02696 1.94268 A16 1.88057 -0.00018 0.00000 0.00465 0.00459 1.88516 A17 1.90332 0.00127 0.00001 0.01282 0.01288 1.91620 A18 1.92531 0.00091 0.00001 0.00338 0.00318 1.92849 A19 2.02146 -0.00037 0.00000 -0.00616 -0.00618 2.01528 A20 2.17272 0.00059 -0.00001 -0.00790 -0.00792 2.16480 A21 2.08879 -0.00022 0.00001 0.01387 0.01386 2.10266 A22 2.12768 0.00003 0.00000 0.00100 0.00099 2.12867 A23 2.12416 -0.00062 0.00000 -0.00086 -0.00087 2.12329 A24 2.03134 0.00059 0.00000 -0.00016 -0.00017 2.03117 D1 -0.02181 0.00027 -0.00004 0.01950 0.01945 -0.00237 D2 -3.14067 0.00018 -0.00009 0.02589 0.02580 -3.11487 D3 -3.12694 -0.00095 0.00010 -0.04603 -0.04592 3.11032 D4 0.03739 -0.00105 0.00005 -0.03963 -0.03957 -0.00218 D5 -2.03500 -0.00075 0.00004 -0.04461 -0.04465 -2.07966 D6 0.01223 0.00061 0.00005 -0.02861 -0.02847 -0.01623 D7 2.13546 0.00010 0.00005 -0.03480 -0.03474 2.10072 D8 1.12831 -0.00083 -0.00001 -0.03855 -0.03865 1.08966 D9 -3.10764 0.00053 0.00000 -0.02254 -0.02246 -3.13010 D10 -0.98441 0.00002 -0.00001 -0.02874 -0.02874 -1.01315 D11 -3.04359 -0.00001 -0.00001 0.03449 0.03448 -3.00911 D12 -1.00789 0.00054 -0.00001 0.04419 0.04415 -0.96374 D13 1.14050 -0.00021 -0.00002 0.02872 0.02877 1.16927 D14 1.11818 0.00004 -0.00001 0.03717 0.03711 1.15528 D15 -3.12930 0.00059 -0.00001 0.04687 0.04677 -3.08253 D16 -0.98091 -0.00016 -0.00001 0.03140 0.03140 -0.94951 D17 -0.91501 -0.00013 -0.00001 0.03369 0.03370 -0.88132 D18 1.12069 0.00042 -0.00001 0.04339 0.04336 1.16405 D19 -3.01411 -0.00033 -0.00001 0.02792 0.02799 -2.98612 D20 1.32120 -0.00019 0.00009 -0.19305 -0.19298 1.12822 D21 -1.79757 -0.00022 0.00006 -0.18352 -0.18352 -1.98110 D22 -0.76204 -0.00014 0.00009 -0.19636 -0.19620 -0.95824 D23 2.40237 -0.00017 0.00006 -0.18683 -0.18674 2.21563 D24 -2.82409 -0.00122 0.00008 -0.21177 -0.21167 -3.03577 D25 0.34032 -0.00125 0.00005 -0.20223 -0.20222 0.13810 D26 3.07878 0.00149 0.00002 0.03119 0.03118 3.10996 D27 -0.05923 0.00091 -0.00004 0.03988 0.03981 -0.01942 D28 -0.03917 0.00146 -0.00002 0.04133 0.04135 0.00218 D29 3.10600 0.00088 -0.00007 0.05002 0.04998 -3.12720 Item Value Threshold Converged? Maximum Force 0.008659 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.411575 0.001800 NO RMS Displacement 0.080964 0.001200 NO Predicted change in Energy=-1.024411D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.117350 -2.201424 -0.684944 2 1 0 -0.754278 -1.519750 -1.445826 3 1 0 -2.178883 -2.150517 -0.460431 4 6 0 -0.315962 -3.073289 -0.082838 5 1 0 0.738813 -3.124500 -0.346037 6 6 0 -0.765988 -4.066737 0.955819 7 1 0 -0.239105 -3.884681 1.903947 8 1 0 -1.838940 -3.950417 1.148565 9 6 0 -0.485767 -5.534566 0.509842 10 1 0 -0.955766 -6.206372 1.239083 11 1 0 -0.955512 -5.709733 -0.463823 12 6 0 0.994274 -5.812654 0.439510 13 1 0 1.525630 -5.763663 1.388966 14 6 0 1.651058 -6.067001 -0.688601 15 1 0 2.722373 -6.234266 -0.703927 16 1 0 1.142243 -6.107227 -1.648247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084178 0.000000 3 H 1.086209 1.843467 0.000000 4 C 1.328497 2.112663 2.112951 0.000000 5 H 2.100540 2.452362 3.078097 1.088323 0.000000 6 C 2.508974 3.500740 2.770188 1.506077 2.201605 7 H 3.210455 4.132709 3.515728 2.147458 2.568389 8 H 2.634658 3.716921 2.438046 2.145965 3.092052 9 C 3.596700 4.473867 3.906387 2.537319 2.835586 10 H 4.446077 5.404976 4.564464 3.460207 3.857738 11 H 3.518994 4.308222 3.763598 2.739527 3.093225 12 C 4.331782 5.004094 4.928496 3.081182 2.812209 13 H 4.896529 5.589707 5.495317 3.577118 3.254919 14 C 4.754659 5.199665 5.482642 3.632963 3.099654 15 H 5.568451 5.904589 6.384248 4.428206 3.705839 16 H 4.614002 4.968170 5.300599 3.712364 3.279508 6 7 8 9 10 6 C 0.000000 7 H 1.099862 0.000000 8 H 1.096316 1.770422 0.000000 9 C 1.559468 2.174049 2.179122 0.000000 10 H 2.166632 2.519107 2.424361 1.097275 0.000000 11 H 2.179619 3.074148 2.544687 1.095156 1.773848 12 C 2.532454 2.717145 3.463782 1.507581 2.144058 13 H 2.884213 2.628701 3.829620 2.207049 2.525031 14 C 3.542214 3.880276 4.476069 2.507145 3.245138 15 H 4.429628 4.592593 5.427087 3.500712 4.159901 16 H 3.819176 4.412020 4.621844 2.763279 3.570454 11 12 13 14 15 11 H 0.000000 12 C 2.151341 0.000000 13 H 3.097064 1.089131 0.000000 14 C 2.640525 1.329922 2.103338 0.000000 15 H 3.722852 2.114600 2.456392 1.084403 0.000000 16 H 2.441606 2.113623 3.080533 1.086936 1.845180 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.524055 -0.687687 0.177345 2 1 0 -2.935029 -1.689878 0.130908 3 1 0 -3.130341 0.057872 0.683714 4 6 0 -1.331169 -0.393608 -0.328072 5 1 0 -0.730034 -1.165117 -0.805416 6 6 0 -0.692661 0.968998 -0.265765 7 1 0 -0.517923 1.349592 -1.282775 8 1 0 -1.361515 1.675807 0.239175 9 6 0 0.671797 0.932799 0.488479 10 1 0 1.015261 1.966810 0.618353 11 1 0 0.520992 0.498679 1.482544 12 6 0 1.702112 0.145491 -0.280545 13 1 0 1.991126 0.566570 -1.242507 14 6 0 2.219646 -1.007362 0.133919 15 1 0 2.938456 -1.560570 -0.460390 16 1 0 1.934990 -1.451552 1.084233 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7778167 1.9683614 1.6765050 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1301384812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 -0.004497 -0.002868 -0.008034 Ang= -1.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.336166436 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001918263 0.001087208 -0.003198901 2 1 0.000403882 0.000995423 -0.000292901 3 1 -0.000341892 0.000541377 0.000919973 4 6 0.002281889 -0.001036830 0.001288832 5 1 -0.000314014 0.000645705 -0.000096176 6 6 -0.001863242 -0.000487835 0.001638001 7 1 0.000280851 -0.000129426 -0.000046706 8 1 -0.000231803 0.000744226 -0.000265455 9 6 -0.000855174 0.000314959 0.001873184 10 1 -0.000201959 -0.001133392 0.000591608 11 1 0.000315316 0.000068066 -0.000324789 12 6 -0.002033750 -0.000338653 -0.000865402 13 1 0.000714146 -0.000343857 -0.000080615 14 6 0.003202521 0.000045933 -0.001629149 15 1 0.000794753 -0.000653295 -0.000058059 16 1 -0.000233262 -0.000319609 0.000546556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003202521 RMS 0.001113511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004008297 RMS 0.001119116 Search for a local minimum. Step number 13 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 11 12 13 DE= -6.29D-04 DEPred=-1.02D-03 R= 6.14D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 1.4705D+00 1.5420D+00 Trust test= 6.14D-01 RLast= 5.14D-01 DXMaxT set to 1.47D+00 ITU= 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00238 0.00238 0.00239 0.00295 Eigenvalues --- 0.00343 0.02102 0.02822 0.03380 0.04066 Eigenvalues --- 0.04371 0.05345 0.05390 0.08947 0.09118 Eigenvalues --- 0.12520 0.12626 0.14872 0.15826 0.15939 Eigenvalues --- 0.15966 0.15995 0.16080 0.20805 0.21686 Eigenvalues --- 0.22019 0.23054 0.27758 0.28004 0.28611 Eigenvalues --- 0.30304 0.35695 0.37040 0.37192 0.37221 Eigenvalues --- 0.37225 0.37229 0.37230 0.37231 0.37244 Eigenvalues --- 0.37613 0.52028 RFO step: Lambda=-3.30645337D-04 EMin= 2.17237741D-03 Quartic linear search produced a step of -0.19112. Iteration 1 RMS(Cart)= 0.04047726 RMS(Int)= 0.00109692 Iteration 2 RMS(Cart)= 0.00114425 RMS(Int)= 0.00008388 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00008388 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008388 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04880 0.00097 0.00022 0.00281 0.00303 2.05183 R2 2.05264 0.00055 0.00015 0.00188 0.00203 2.05467 R3 2.51050 0.00401 0.00387 0.00143 0.00530 2.51580 R4 2.05663 -0.00031 -0.00039 0.00058 0.00019 2.05682 R5 2.84607 0.00246 0.00115 0.00694 0.00809 2.85416 R6 2.07844 0.00007 -0.00027 0.00064 0.00037 2.07880 R7 2.07174 0.00026 0.00010 0.00084 0.00094 2.07268 R8 2.94697 0.00251 0.00247 0.00348 0.00595 2.95292 R9 2.07355 0.00117 -0.00026 0.00381 0.00354 2.07709 R10 2.06955 0.00014 -0.00010 0.00052 0.00042 2.06997 R11 2.84892 0.00279 0.00316 0.00338 0.00653 2.85545 R12 2.05816 0.00026 -0.00015 0.00150 0.00134 2.05950 R13 2.51319 0.00300 0.00320 -0.00010 0.00310 2.51628 R14 2.04922 0.00089 0.00028 0.00225 0.00253 2.05176 R15 2.05401 -0.00036 -0.00039 0.00013 -0.00026 2.05376 A1 2.02959 0.00010 -0.00020 0.00082 0.00042 2.03001 A2 2.12786 0.00018 -0.00008 0.00137 0.00109 2.12895 A3 2.12540 -0.00025 0.00023 -0.00135 -0.00132 2.12407 A4 2.10123 -0.00095 -0.00030 -0.00621 -0.00659 2.09464 A5 2.17149 0.00071 -0.00024 0.00300 0.00269 2.17418 A6 2.01013 0.00024 0.00056 0.00261 0.00309 2.01322 A7 1.92003 -0.00021 -0.00231 0.00071 -0.00157 1.91845 A8 1.92165 -0.00100 -0.00233 -0.00060 -0.00292 1.91873 A9 1.94975 0.00125 0.00530 -0.00464 0.00065 1.95040 A10 1.87519 0.00027 -0.00028 0.00402 0.00377 1.87896 A11 1.89257 -0.00068 -0.00001 -0.00436 -0.00438 1.88819 A12 1.90287 0.00035 -0.00057 0.00519 0.00460 1.90747 A13 1.88520 -0.00027 -0.00179 0.00606 0.00424 1.88943 A14 1.90469 -0.00065 0.00034 -0.00428 -0.00390 1.90080 A15 1.94268 0.00248 0.00515 0.00068 0.00583 1.94851 A16 1.88516 0.00037 -0.00088 0.00385 0.00298 1.88814 A17 1.91620 -0.00102 -0.00246 0.00128 -0.00122 1.91498 A18 1.92849 -0.00094 -0.00061 -0.00721 -0.00777 1.92071 A19 2.01528 -0.00093 0.00118 -0.00214 -0.00124 2.01404 A20 2.16480 0.00336 0.00151 0.01128 0.01251 2.17731 A21 2.10266 -0.00242 -0.00265 -0.00795 -0.01088 2.09178 A22 2.12867 0.00042 -0.00019 0.00205 0.00176 2.13042 A23 2.12329 -0.00060 0.00017 -0.00298 -0.00292 2.12037 A24 2.03117 0.00019 0.00003 0.00119 0.00111 2.03228 D1 -0.00237 -0.00040 -0.00372 0.02967 0.02600 0.02363 D2 -3.11487 -0.00055 -0.00493 0.05565 0.05069 -3.06418 D3 3.11032 0.00091 0.00878 0.06563 0.07445 -3.09841 D4 -0.00218 0.00077 0.00756 0.09162 0.09914 0.09696 D5 -2.07966 0.00019 0.00853 0.00602 0.01454 -2.06511 D6 -0.01623 -0.00022 0.00544 0.01103 0.01643 0.00020 D7 2.10072 0.00037 0.00664 0.01408 0.02069 2.12141 D8 1.08966 0.00007 0.00739 0.03092 0.03835 1.12801 D9 -3.13010 -0.00034 0.00429 0.03593 0.04023 -3.08987 D10 -1.01315 0.00025 0.00549 0.03898 0.04450 -0.96866 D11 -3.00911 0.00017 -0.00659 0.00567 -0.00092 -3.01003 D12 -0.96374 0.00010 -0.00844 0.01130 0.00286 -0.96088 D13 1.16927 0.00009 -0.00550 -0.00023 -0.00575 1.16352 D14 1.15528 0.00010 -0.00709 0.01063 0.00356 1.15884 D15 -3.08253 0.00003 -0.00894 0.01626 0.00734 -3.07519 D16 -0.94951 0.00002 -0.00600 0.00474 -0.00128 -0.95079 D17 -0.88132 -0.00003 -0.00644 0.00542 -0.00101 -0.88233 D18 1.16405 -0.00010 -0.00829 0.01105 0.00277 1.16682 D19 -2.98612 -0.00011 -0.00535 -0.00048 -0.00585 -2.99196 D20 1.12822 0.00017 0.03688 -0.03586 0.00108 1.12930 D21 -1.98110 -0.00013 0.03508 -0.07844 -0.04340 -2.02450 D22 -0.95824 -0.00040 0.03750 -0.04468 -0.00713 -0.96537 D23 2.21563 -0.00070 0.03569 -0.08725 -0.05162 2.16401 D24 -3.03577 0.00037 0.04046 -0.04577 -0.00526 -3.04103 D25 0.13810 0.00007 0.03865 -0.08834 -0.04975 0.08835 D26 3.10996 0.00062 -0.00596 0.07550 0.06946 -3.10376 D27 -0.01942 -0.00019 -0.00761 0.04857 0.04089 0.02148 D28 0.00218 0.00027 -0.00790 0.03077 0.02294 0.02512 D29 -3.12720 -0.00054 -0.00955 0.00385 -0.00563 -3.13283 Item Value Threshold Converged? Maximum Force 0.004008 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.159066 0.001800 NO RMS Displacement 0.040446 0.001200 NO Predicted change in Energy=-2.109442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136755 -2.179588 -0.677184 2 1 0 -0.785952 -1.522564 -1.467235 3 1 0 -2.177253 -2.066343 -0.382686 4 6 0 -0.333981 -3.061031 -0.084749 5 1 0 0.713514 -3.123562 -0.373722 6 6 0 -0.780411 -4.066470 0.950130 7 1 0 -0.257867 -3.883148 1.900636 8 1 0 -1.856082 -3.959482 1.135835 9 6 0 -0.477251 -5.532367 0.501787 10 1 0 -0.942773 -6.216856 1.224904 11 1 0 -0.936067 -5.706085 -0.477582 12 6 0 1.008661 -5.797792 0.432123 13 1 0 1.537772 -5.746273 1.383512 14 6 0 1.675592 -6.092617 -0.682029 15 1 0 2.739450 -6.309448 -0.676686 16 1 0 1.176244 -6.143169 -1.645995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085783 0.000000 3 H 1.087285 1.845985 0.000000 4 C 1.331302 2.117174 2.115613 0.000000 5 H 2.099207 2.450992 3.078039 1.088421 0.000000 6 C 2.517033 3.509294 2.779942 1.510359 2.207594 7 H 3.212431 4.146539 3.492619 2.150215 2.587133 8 H 2.640548 3.722865 2.448068 2.147983 3.095213 9 C 3.614699 4.477820 3.960508 2.544024 2.826089 10 H 4.467113 5.413740 4.618988 3.470598 3.855821 11 H 3.537838 4.301603 3.846722 2.741010 3.066158 12 C 4.350261 5.010566 4.973699 3.091878 2.808559 13 H 4.911293 5.600551 5.519307 3.587447 3.262803 14 C 4.818829 5.249870 5.580762 3.685871 3.136230 15 H 5.663983 5.997306 6.501104 4.510940 3.787621 16 H 4.690259 5.023162 5.427928 3.770655 3.309203 6 7 8 9 10 6 C 0.000000 7 H 1.100055 0.000000 8 H 1.096813 1.773425 0.000000 9 C 1.562617 2.173667 2.185671 0.000000 10 H 2.173941 2.524263 2.436760 1.099151 0.000000 11 H 2.179662 3.072292 2.549542 1.095379 1.777468 12 C 2.542948 2.725158 3.475823 1.511039 2.147606 13 H 2.895433 2.638744 3.843463 2.209867 2.529765 14 C 3.577872 3.910265 4.508616 2.519928 3.241553 15 H 4.479610 4.638257 5.470510 3.512808 4.145285 16 H 3.857595 4.443305 4.658547 2.778505 3.568994 11 12 13 14 15 11 H 0.000000 12 C 2.148940 0.000000 13 H 3.095992 1.089841 0.000000 14 C 2.648013 1.331561 2.098906 0.000000 15 H 3.730029 2.118226 2.450635 1.085743 0.000000 16 H 2.453179 2.113278 3.076709 1.086801 1.846841 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545196 -0.694312 0.173706 2 1 0 -2.936265 -1.707187 0.164994 3 1 0 -3.195098 0.069626 0.593486 4 6 0 -1.345579 -0.397388 -0.321392 5 1 0 -0.734116 -1.177235 -0.771516 6 6 0 -0.704909 0.968708 -0.254268 7 1 0 -0.535280 1.353466 -1.270786 8 1 0 -1.373134 1.670292 0.259789 9 6 0 0.669883 0.927701 0.487377 10 1 0 1.018739 1.961117 0.623334 11 1 0 0.525768 0.482500 1.477772 12 6 0 1.699035 0.140229 -0.289779 13 1 0 1.982666 0.564421 -1.252778 14 6 0 2.264317 -0.990419 0.128725 15 1 0 3.025828 -1.503092 -0.451020 16 1 0 1.995585 -1.441013 1.080504 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8559007 1.9297515 1.6499430 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.3985177988 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000463 -0.000563 -0.002706 Ang= -0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.335997355 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000301200 0.001761996 0.000632083 2 1 0.000567519 0.001166082 0.001514641 3 1 -0.000532391 -0.001811056 -0.001734370 4 6 -0.000206048 -0.001894902 -0.001601056 5 1 -0.000490995 -0.000958461 -0.000739177 6 6 0.000076047 0.001466768 0.002529481 7 1 -0.000121927 -0.000228906 0.000244178 8 1 0.000303960 0.000304405 -0.000112962 9 6 0.000454217 0.003170675 -0.000744664 10 1 0.000628882 -0.000045265 -0.000200809 11 1 -0.000233286 -0.000323666 -0.000046281 12 6 -0.001035060 -0.002744492 0.000715016 13 1 0.000107433 -0.000057372 0.000020910 14 6 0.000856435 -0.000556016 -0.000657856 15 1 0.000067965 0.001456930 -0.000072655 16 1 -0.000141553 -0.000706717 0.000253519 ------------------------------------------------------------------- Cartesian Forces: Max 0.003170675 RMS 0.001076840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002528313 RMS 0.000670380 Search for a local minimum. Step number 14 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 11 12 14 13 DE= 1.69D-04 DEPred=-2.11D-04 R=-8.02D-01 Trust test=-8.02D-01 RLast= 1.99D-01 DXMaxT set to 7.35D-01 ITU= -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64781. Iteration 1 RMS(Cart)= 0.02609385 RMS(Int)= 0.00046544 Iteration 2 RMS(Cart)= 0.00048701 RMS(Int)= 0.00002234 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00002234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05183 -0.00021 -0.00196 0.00000 -0.00196 2.04987 R2 2.05467 -0.00015 -0.00132 0.00000 -0.00132 2.05335 R3 2.51580 0.00072 -0.00343 0.00000 -0.00343 2.51236 R4 2.05682 -0.00022 -0.00012 0.00000 -0.00012 2.05670 R5 2.85416 -0.00012 -0.00524 0.00000 -0.00524 2.84892 R6 2.07880 0.00012 -0.00024 0.00000 -0.00024 2.07857 R7 2.07268 -0.00029 -0.00061 0.00000 -0.00061 2.07207 R8 2.95292 0.00016 -0.00385 0.00000 -0.00385 2.94906 R9 2.07709 -0.00037 -0.00230 0.00000 -0.00230 2.07480 R10 2.06997 0.00019 -0.00027 0.00000 -0.00027 2.06969 R11 2.85545 0.00030 -0.00423 0.00000 -0.00423 2.85122 R12 2.05950 0.00007 -0.00087 0.00000 -0.00087 2.05863 R13 2.51628 0.00075 -0.00201 0.00000 -0.00201 2.51428 R14 2.05176 -0.00022 -0.00164 0.00000 -0.00164 2.05012 R15 2.05376 -0.00013 0.00017 0.00000 0.00017 2.05392 A1 2.03001 0.00013 -0.00027 0.00000 -0.00020 2.02981 A2 2.12895 -0.00019 -0.00070 0.00000 -0.00063 2.12832 A3 2.12407 0.00006 0.00086 0.00000 0.00093 2.12500 A4 2.09464 0.00002 0.00427 0.00000 0.00428 2.09893 A5 2.17418 0.00020 -0.00174 0.00000 -0.00172 2.17245 A6 2.01322 -0.00020 -0.00200 0.00000 -0.00198 2.01124 A7 1.91845 0.00050 0.00102 0.00000 0.00102 1.91947 A8 1.91873 -0.00018 0.00189 0.00000 0.00189 1.92062 A9 1.95040 -0.00056 -0.00042 0.00000 -0.00042 1.94998 A10 1.87896 -0.00014 -0.00244 0.00000 -0.00244 1.87652 A11 1.88819 0.00004 0.00284 0.00000 0.00284 1.89102 A12 1.90747 0.00035 -0.00298 0.00000 -0.00298 1.90449 A13 1.88943 -0.00032 -0.00274 0.00000 -0.00274 1.88669 A14 1.90080 -0.00021 0.00253 0.00000 0.00252 1.90332 A15 1.94851 0.00168 -0.00378 0.00000 -0.00378 1.94473 A16 1.88814 0.00015 -0.00193 0.00000 -0.00193 1.88621 A17 1.91498 -0.00101 0.00079 0.00000 0.00080 1.91578 A18 1.92071 -0.00032 0.00504 0.00000 0.00504 1.92575 A19 2.01404 -0.00025 0.00081 0.00000 0.00087 2.01491 A20 2.17731 0.00072 -0.00811 0.00000 -0.00804 2.16927 A21 2.09178 -0.00046 0.00705 0.00000 0.00711 2.09889 A22 2.13042 -0.00012 -0.00114 0.00000 -0.00111 2.12931 A23 2.12037 -0.00001 0.00189 0.00000 0.00192 2.12229 A24 2.03228 0.00014 -0.00072 0.00000 -0.00070 2.03159 D1 0.02363 -0.00143 -0.01684 0.00000 -0.01685 0.00678 D2 -3.06418 -0.00201 -0.03283 0.00000 -0.03283 -3.09701 D3 -3.09841 -0.00194 -0.04823 0.00000 -0.04824 3.13653 D4 0.09696 -0.00253 -0.06422 0.00000 -0.06421 0.03274 D5 -2.06511 0.00018 -0.00942 0.00000 -0.00942 -2.07453 D6 0.00020 0.00021 -0.01064 0.00000 -0.01064 -0.01044 D7 2.12141 0.00016 -0.01341 0.00000 -0.01340 2.10801 D8 1.12801 -0.00038 -0.02484 0.00000 -0.02485 1.10316 D9 -3.08987 -0.00035 -0.02606 0.00000 -0.02607 -3.11594 D10 -0.96866 -0.00041 -0.02883 0.00000 -0.02883 -0.99749 D11 -3.01003 0.00014 0.00059 0.00000 0.00059 -3.00944 D12 -0.96088 0.00003 -0.00186 0.00000 -0.00185 -0.96273 D13 1.16352 0.00057 0.00373 0.00000 0.00373 1.16725 D14 1.15884 -0.00016 -0.00230 0.00000 -0.00231 1.15654 D15 -3.07519 -0.00028 -0.00475 0.00000 -0.00475 -3.07994 D16 -0.95079 0.00026 0.00083 0.00000 0.00083 -0.94996 D17 -0.88233 -0.00021 0.00065 0.00000 0.00065 -0.88168 D18 1.16682 -0.00033 -0.00179 0.00000 -0.00179 1.16503 D19 -2.99196 0.00021 0.00379 0.00000 0.00379 -2.98817 D20 1.12930 -0.00062 -0.00070 0.00000 -0.00071 1.12859 D21 -2.02450 -0.00001 0.02812 0.00000 0.02813 -1.99637 D22 -0.96537 -0.00063 0.00462 0.00000 0.00461 -0.96077 D23 2.16401 -0.00002 0.03344 0.00000 0.03345 2.19746 D24 -3.04103 0.00001 0.00341 0.00000 0.00340 -3.03763 D25 0.08835 0.00062 0.03223 0.00000 0.03224 0.12060 D26 -3.10376 -0.00157 -0.04500 0.00000 -0.04498 3.13444 D27 0.02148 -0.00098 -0.02649 0.00000 -0.02647 -0.00500 D28 0.02512 -0.00093 -0.01486 0.00000 -0.01488 0.01024 D29 -3.13283 -0.00034 0.00365 0.00000 0.00363 -3.12920 Item Value Threshold Converged? Maximum Force 0.002528 0.000450 NO RMS Force 0.000670 0.000300 NO Maximum Displacement 0.103144 0.001800 NO RMS Displacement 0.026165 0.001200 NO Predicted change in Energy=-7.017650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.124094 -2.193658 -0.682271 2 1 0 -0.765085 -1.520630 -1.453513 3 1 0 -2.179152 -2.120924 -0.432800 4 6 0 -0.322273 -3.068916 -0.083490 5 1 0 0.730047 -3.124174 -0.355686 6 6 0 -0.771105 -4.066583 0.953825 7 1 0 -0.245806 -3.884067 1.902821 8 1 0 -1.845041 -3.953556 1.144034 9 6 0 -0.482772 -5.533770 0.507028 10 1 0 -0.951259 -6.210051 1.234096 11 1 0 -0.948612 -5.708460 -0.468685 12 6 0 0.999355 -5.807398 0.437011 13 1 0 1.529933 -5.757511 1.387142 14 6 0 1.659744 -6.076115 -0.686335 15 1 0 2.728708 -6.261049 -0.694597 16 1 0 1.154249 -6.119936 -1.647522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084744 0.000000 3 H 1.086588 1.844395 0.000000 4 C 1.329485 2.114293 2.113931 0.000000 5 H 2.100084 2.451937 3.078294 1.088357 0.000000 6 C 2.511824 3.503882 2.773250 1.507585 2.203727 7 H 3.211164 4.137688 3.507367 2.148430 2.574992 8 H 2.636739 3.719232 2.440610 2.146678 3.093236 9 C 3.603064 4.475345 3.925366 2.539680 2.832200 10 H 4.453509 5.408195 4.583364 3.463868 3.857049 11 H 3.525655 4.305983 3.792879 2.740049 3.083698 12 C 4.338311 5.006367 4.944651 3.084949 2.810798 13 H 4.901773 5.593531 5.504023 3.580778 3.257565 14 C 4.777368 5.217356 5.517693 3.651721 3.112494 15 H 5.602491 5.937518 6.426217 4.457763 3.734901 16 H 4.640928 4.987494 5.345953 3.732966 3.289890 6 7 8 9 10 6 C 0.000000 7 H 1.099930 0.000000 8 H 1.096491 1.771480 0.000000 9 C 1.560577 2.173917 2.181428 0.000000 10 H 2.169207 2.520925 2.428729 1.097936 0.000000 11 H 2.179634 3.073498 2.546396 1.095235 1.775123 12 C 2.536151 2.719969 3.468025 1.508799 2.145313 13 H 2.888213 2.632293 3.834554 2.208085 2.526762 14 C 3.554908 3.891006 4.487652 2.511698 3.243968 15 H 4.447658 4.609160 5.442818 3.505202 4.155070 16 H 3.832787 4.423144 4.634838 2.768666 3.570015 11 12 13 14 15 11 H 0.000000 12 C 2.150500 0.000000 13 H 3.096721 1.089381 0.000000 14 C 2.643116 1.330499 2.101825 0.000000 15 H 3.725463 2.115892 2.454435 1.084875 0.000000 16 H 2.445607 2.113516 3.079233 1.086889 1.845779 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.531461 -0.690273 0.176035 2 1 0 -2.935253 -1.696510 0.142776 3 1 0 -3.153535 0.062604 0.652348 4 6 0 -1.336234 -0.395031 -0.325756 5 1 0 -0.731298 -1.169440 -0.793588 6 6 0 -0.697103 0.968870 -0.261730 7 1 0 -0.524220 1.350976 -1.278564 8 1 0 -1.365805 1.673767 0.246455 9 6 0 0.671024 0.931083 0.488070 10 1 0 1.016280 1.964923 0.620117 11 1 0 0.522639 0.493015 1.480853 12 6 0 1.700998 0.143835 -0.283855 13 1 0 1.988098 0.566003 -1.246195 14 6 0 2.235569 -1.001317 0.132185 15 1 0 2.969842 -1.540529 -0.456922 16 1 0 1.956493 -1.447807 1.083022 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8047343 1.9545956 1.6670167 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8699705122 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000153 -0.000195 -0.000995 Ang= -0.12 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000308 0.000368 0.001711 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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) = -233.336238129 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001385987 0.001289956 -0.001808070 2 1 0.000439999 0.001044846 0.000353167 3 1 -0.000333226 -0.000275273 -0.000035002 4 6 0.001383523 -0.001331051 0.000255067 5 1 -0.000373487 0.000081020 -0.000322108 6 6 -0.001182353 0.000215869 0.001939557 7 1 0.000139960 -0.000162714 0.000055237 8 1 -0.000047680 0.000588354 -0.000210445 9 6 -0.000373251 0.001336420 0.000949997 10 1 0.000095403 -0.000751532 0.000309839 11 1 0.000124692 -0.000067932 -0.000225028 12 6 -0.001685916 -0.001182191 -0.000340384 13 1 0.000499058 -0.000246335 -0.000047719 14 6 0.002384370 -0.000171828 -0.001267774 15 1 0.000514333 0.000087815 -0.000049929 16 1 -0.000199438 -0.000455422 0.000443597 ------------------------------------------------------------------- Cartesian Forces: Max 0.002384370 RMS 0.000846292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002799160 RMS 0.000805816 Search for a local minimum. Step number 15 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 11 12 13 14 15 ITU= 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00164 0.00238 0.00238 0.00275 0.00340 Eigenvalues --- 0.01356 0.02202 0.03023 0.03518 0.04058 Eigenvalues --- 0.04513 0.05329 0.05399 0.08912 0.09154 Eigenvalues --- 0.12371 0.12580 0.14598 0.15774 0.15914 Eigenvalues --- 0.15945 0.16001 0.16083 0.19407 0.21464 Eigenvalues --- 0.22143 0.22508 0.26814 0.27606 0.28531 Eigenvalues --- 0.29349 0.35917 0.37048 0.37058 0.37218 Eigenvalues --- 0.37225 0.37228 0.37230 0.37232 0.37265 Eigenvalues --- 0.37333 0.53686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-1.14957094D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00057 -0.00057 Iteration 1 RMS(Cart)= 0.08893934 RMS(Int)= 0.00327822 Iteration 2 RMS(Cart)= 0.00458717 RMS(Int)= 0.00027874 Iteration 3 RMS(Cart)= 0.00000981 RMS(Int)= 0.00027862 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027862 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04987 0.00054 0.00000 0.00677 0.00677 2.05664 R2 2.05335 0.00030 0.00000 0.00438 0.00438 2.05773 R3 2.51236 0.00280 0.00000 0.00823 0.00823 2.52059 R4 2.05670 -0.00028 0.00000 0.00049 0.00049 2.05719 R5 2.84892 0.00153 0.00000 0.01819 0.01819 2.86711 R6 2.07857 0.00009 0.00000 0.00126 0.00126 2.07982 R7 2.07207 0.00007 0.00000 0.00179 0.00179 2.07386 R8 2.94906 0.00168 0.00000 0.01062 0.01061 2.95968 R9 2.07480 0.00063 0.00000 0.00898 0.00898 2.08377 R10 2.06969 0.00016 0.00000 0.00124 0.00124 2.07094 R11 2.85122 0.00190 0.00000 0.01161 0.01160 2.86282 R12 2.05863 0.00019 0.00000 0.00330 0.00330 2.06193 R13 2.51428 0.00219 0.00000 0.00002 0.00002 2.51430 R14 2.05012 0.00049 0.00000 0.00548 0.00548 2.05560 R15 2.05392 -0.00028 0.00000 -0.00069 -0.00069 2.05323 A1 2.02981 0.00012 0.00000 0.00227 0.00101 2.03082 A2 2.12832 0.00006 0.00000 0.00252 0.00126 2.12958 A3 2.12500 -0.00017 0.00000 -0.00387 -0.00513 2.11987 A4 2.09893 -0.00060 0.00000 -0.01465 -0.01467 2.08426 A5 2.17245 0.00052 0.00000 0.00746 0.00744 2.17989 A6 2.01124 0.00009 0.00000 0.00755 0.00753 2.01877 A7 1.91947 0.00004 0.00000 0.00081 0.00071 1.92019 A8 1.92062 -0.00071 0.00000 -0.00459 -0.00455 1.91607 A9 1.94998 0.00060 0.00000 -0.00779 -0.00783 1.94215 A10 1.87652 0.00012 0.00000 0.00986 0.00989 1.88641 A11 1.89102 -0.00042 0.00000 -0.01074 -0.01077 1.88025 A12 1.90449 0.00035 0.00000 0.01314 0.01316 1.91765 A13 1.88669 -0.00029 0.00000 0.01299 0.01295 1.89964 A14 1.90332 -0.00050 0.00000 -0.00921 -0.00920 1.89412 A15 1.94473 0.00220 0.00000 0.00944 0.00937 1.95411 A16 1.88621 0.00029 0.00000 0.00794 0.00794 1.89415 A17 1.91578 -0.00102 0.00000 -0.00201 -0.00215 1.91363 A18 1.92575 -0.00073 0.00000 -0.01855 -0.01856 1.90719 A19 2.01491 -0.00069 0.00000 -0.00587 -0.00615 2.00875 A20 2.16927 0.00241 0.00000 0.03056 0.03028 2.19954 A21 2.09889 -0.00172 0.00000 -0.02405 -0.02433 2.07456 A22 2.12931 0.00022 0.00000 0.00413 0.00405 2.13336 A23 2.12229 -0.00039 0.00000 -0.00812 -0.00820 2.11409 A24 2.03159 0.00017 0.00000 0.00403 0.00395 2.03554 D1 0.00678 -0.00076 -0.00001 -0.12974 -0.12975 -0.12297 D2 -3.09701 -0.00107 -0.00002 -0.14177 -0.14170 3.04447 D3 3.13653 -0.00009 -0.00003 -0.03274 -0.03285 3.10368 D4 0.03274 -0.00040 -0.00004 -0.04477 -0.04481 -0.01206 D5 -2.07453 0.00018 -0.00001 0.05983 0.05986 -2.01467 D6 -0.01044 -0.00007 -0.00001 0.06963 0.06964 0.05920 D7 2.10801 0.00029 -0.00001 0.07791 0.07794 2.18595 D8 1.10316 -0.00009 -0.00001 0.04878 0.04874 1.15190 D9 -3.11594 -0.00035 -0.00001 0.05858 0.05852 -3.05741 D10 -0.99749 0.00001 -0.00002 0.06686 0.06683 -0.93066 D11 -3.00944 0.00016 0.00000 0.00636 0.00644 -3.00300 D12 -0.96273 0.00007 0.00000 0.01801 0.01804 -0.94469 D13 1.16725 0.00026 0.00000 -0.00540 -0.00540 1.16185 D14 1.15654 0.00001 0.00000 0.01743 0.01744 1.17398 D15 -3.07994 -0.00008 0.00000 0.02909 0.02904 -3.05090 D16 -0.94996 0.00011 0.00000 0.00568 0.00561 -0.94436 D17 -0.88168 -0.00010 0.00000 0.00447 0.00451 -0.87717 D18 1.16503 -0.00018 0.00000 0.01612 0.01611 1.18114 D19 -2.98817 0.00000 0.00000 -0.00729 -0.00732 -2.99550 D20 1.12859 -0.00011 0.00000 -0.08086 -0.08077 1.04782 D21 -1.99637 -0.00009 0.00002 -0.12534 -0.12544 -2.12181 D22 -0.96077 -0.00048 0.00000 -0.10179 -0.10167 -1.06243 D23 2.19746 -0.00046 0.00002 -0.14627 -0.14633 2.05113 D24 -3.03763 0.00024 0.00000 -0.09889 -0.09880 -3.13643 D25 0.12060 0.00026 0.00002 -0.14337 -0.14346 -0.02287 D26 3.13444 -0.00016 -0.00003 0.03802 0.03784 -3.11090 D27 -0.00500 -0.00048 -0.00002 0.01356 0.01339 0.00840 D28 0.01024 -0.00015 -0.00001 -0.00867 -0.00853 0.00170 D29 -3.12920 -0.00047 0.00000 -0.03314 -0.03298 3.12100 Item Value Threshold Converged? Maximum Force 0.002799 0.000450 NO RMS Force 0.000806 0.000300 NO Maximum Displacement 0.402734 0.001800 NO RMS Displacement 0.088764 0.001200 NO Predicted change in Energy=-3.224647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.158099 -2.139020 -0.658474 2 1 0 -0.778196 -1.380740 -1.340483 3 1 0 -2.209955 -2.062198 -0.387527 4 6 0 -0.362456 -3.056693 -0.107147 5 1 0 0.675295 -3.127167 -0.428387 6 6 0 -0.796093 -4.065107 0.940225 7 1 0 -0.264275 -3.878747 1.885609 8 1 0 -1.872439 -3.964671 1.129345 9 6 0 -0.469032 -5.528959 0.489526 10 1 0 -0.925164 -6.232403 1.205785 11 1 0 -0.915889 -5.697648 -0.496803 12 6 0 1.023309 -5.777720 0.411573 13 1 0 1.564847 -5.640740 1.348873 14 6 0 1.696377 -6.167069 -0.668077 15 1 0 2.767622 -6.354862 -0.647506 16 1 0 1.190989 -6.333053 -1.615475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088325 0.000000 3 H 1.088906 1.849985 0.000000 4 C 1.333841 2.121975 2.116811 0.000000 5 H 2.095402 2.448380 3.075793 1.088618 0.000000 6 C 2.529170 3.522468 2.788114 1.517211 2.217615 7 H 3.209038 4.112399 3.500381 2.157890 2.608111 8 H 2.653221 3.738197 2.456466 2.152530 3.101434 9 C 3.644778 4.544474 3.977244 2.545482 2.814366 10 H 4.503944 5.481215 4.645422 3.482179 3.856745 11 H 3.570524 4.400734 3.860447 2.726310 3.023892 12 C 4.375349 5.064441 4.989756 3.097322 2.802156 13 H 4.868873 5.556086 5.483629 3.537201 3.204373 14 C 4.936933 5.429971 5.673456 3.771985 3.215752 15 H 5.760619 6.147758 6.578056 4.579005 3.852772 16 H 4.901427 5.336546 5.595935 3.927185 3.457286 6 7 8 9 10 6 C 0.000000 7 H 1.100595 0.000000 8 H 1.097440 1.779187 0.000000 9 C 1.566193 2.171214 2.196797 0.000000 10 H 2.187317 2.537446 2.458817 1.102686 0.000000 11 H 2.178208 3.067391 2.561748 1.095893 1.784616 12 C 2.553965 2.727041 3.491088 1.514939 2.152686 13 H 2.867690 2.595841 3.830448 2.210800 2.563337 14 C 3.635558 3.949922 4.562645 2.536972 3.223058 15 H 4.523707 4.662640 5.513653 3.528581 4.133564 16 H 3.952680 4.516525 4.746352 2.798798 3.528136 11 12 13 14 15 11 H 0.000000 12 C 2.142906 0.000000 13 H 3.092541 1.091127 0.000000 14 C 2.659628 1.330510 2.088638 0.000000 15 H 3.744715 2.120700 2.437656 1.087775 0.000000 16 H 2.468623 2.108420 3.066990 1.086522 1.850192 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.583637 -0.694593 0.176993 2 1 0 -3.033448 -1.677900 0.053583 3 1 0 -3.212946 0.071928 0.626583 4 6 0 -1.363398 -0.412532 -0.281911 5 1 0 -0.748713 -1.211551 -0.692788 6 6 0 -0.721662 0.961989 -0.253689 7 1 0 -0.557376 1.322244 -1.280595 8 1 0 -1.386732 1.672061 0.254105 9 6 0 0.668334 0.925569 0.467104 10 1 0 1.031742 1.959095 0.592305 11 1 0 0.534269 0.480940 1.459734 12 6 0 1.688079 0.117705 -0.309116 13 1 0 1.898766 0.482876 -1.315505 14 6 0 2.346620 -0.948320 0.138287 15 1 0 3.088804 -1.466963 -0.464563 16 1 0 2.179617 -1.331635 1.141138 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0369097 1.8671784 1.6117536 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4736705363 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.007467 -0.003036 -0.005096 Ang= 1.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.335568465 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000320150 0.002230951 0.004884493 2 1 -0.001357713 -0.004227877 -0.002147892 3 1 0.001209450 0.000592182 0.000050311 4 6 -0.001227910 0.000405751 -0.000038745 5 1 0.000651200 0.000527637 0.002665946 6 6 0.001917460 -0.002317696 -0.004874684 7 1 -0.000691156 0.001524960 -0.000639063 8 1 0.001020206 -0.000455307 0.000132080 9 6 0.000525390 0.001657980 -0.002507982 10 1 0.001402837 0.001680642 -0.001509902 11 1 -0.001398995 -0.001308376 0.000698764 12 6 0.000167790 -0.001424610 0.006434870 13 1 -0.000640116 0.000867981 0.000153220 14 6 -0.000717855 -0.000957235 -0.002687105 15 1 -0.001760415 0.001062584 0.000123002 16 1 0.000579675 0.000140435 -0.000737312 ------------------------------------------------------------------- Cartesian Forces: Max 0.006434870 RMS 0.001941051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004167334 RMS 0.001412714 Search for a local minimum. Step number 16 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 11 12 13 14 16 15 DE= 6.70D-04 DEPred=-3.22D-04 R=-2.08D+00 Trust test=-2.08D+00 RLast= 3.97D-01 DXMaxT set to 3.68D-01 ITU= -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75642. Iteration 1 RMS(Cart)= 0.06646956 RMS(Int)= 0.00190842 Iteration 2 RMS(Cart)= 0.00270473 RMS(Int)= 0.00005140 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.00005129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05664 -0.00207 -0.00512 0.00000 -0.00512 2.05152 R2 2.05773 -0.00111 -0.00331 0.00000 -0.00331 2.05442 R3 2.52059 -0.00222 -0.00623 0.00000 -0.00623 2.51437 R4 2.05719 -0.00020 -0.00037 0.00000 -0.00037 2.05682 R5 2.86711 -0.00417 -0.01376 0.00000 -0.01376 2.85335 R6 2.07982 -0.00062 -0.00095 0.00000 -0.00095 2.07887 R7 2.07386 -0.00102 -0.00136 0.00000 -0.00136 2.07250 R8 2.95968 -0.00198 -0.00803 0.00000 -0.00803 2.95165 R9 2.08377 -0.00263 -0.00679 0.00000 -0.00679 2.07698 R10 2.07094 0.00014 -0.00094 0.00000 -0.00094 2.07000 R11 2.86282 -0.00245 -0.00878 0.00000 -0.00878 2.85404 R12 2.06193 -0.00008 -0.00250 0.00000 -0.00250 2.05943 R13 2.51430 0.00165 -0.00002 0.00000 -0.00002 2.51428 R14 2.05560 -0.00191 -0.00415 0.00000 -0.00415 2.05145 R15 2.05323 0.00035 0.00052 0.00000 0.00052 2.05375 A1 2.03082 -0.00003 -0.00076 0.00000 -0.00053 2.03029 A2 2.12958 -0.00030 -0.00095 0.00000 -0.00072 2.12886 A3 2.11987 0.00056 0.00388 0.00000 0.00411 2.12399 A4 2.08426 0.00212 0.01109 0.00000 0.01110 2.09536 A5 2.17989 -0.00135 -0.00563 0.00000 -0.00562 2.17427 A6 2.01877 -0.00078 -0.00569 0.00000 -0.00569 2.01308 A7 1.92019 -0.00179 -0.00054 0.00000 -0.00052 1.91967 A8 1.91607 -0.00010 0.00344 0.00000 0.00344 1.91951 A9 1.94215 0.00213 0.00592 0.00000 0.00593 1.94808 A10 1.88641 -0.00002 -0.00748 0.00000 -0.00749 1.87892 A11 1.88025 0.00100 0.00815 0.00000 0.00816 1.88841 A12 1.91765 -0.00127 -0.00995 0.00000 -0.00996 1.90769 A13 1.89964 0.00002 -0.00980 0.00000 -0.00979 1.88985 A14 1.89412 0.00064 0.00696 0.00000 0.00696 1.90108 A15 1.95411 -0.00070 -0.00709 0.00000 -0.00708 1.94703 A16 1.89415 -0.00061 -0.00601 0.00000 -0.00601 1.88815 A17 1.91363 -0.00036 0.00162 0.00000 0.00165 1.91528 A18 1.90719 0.00102 0.01404 0.00000 0.01404 1.92123 A19 2.00875 0.00090 0.00466 0.00000 0.00471 2.01346 A20 2.19954 -0.00350 -0.02290 0.00000 -0.02285 2.17669 A21 2.07456 0.00262 0.01840 0.00000 0.01846 2.09301 A22 2.13336 -0.00098 -0.00307 0.00000 -0.00305 2.13031 A23 2.11409 0.00130 0.00620 0.00000 0.00622 2.12030 A24 2.03554 -0.00030 -0.00299 0.00000 -0.00297 2.03256 D1 -0.12297 0.00382 0.09814 0.00000 0.09815 -0.02482 D2 3.04447 0.00398 0.10719 0.00000 0.10718 -3.13153 D3 3.10368 0.00053 0.02485 0.00000 0.02486 3.12854 D4 -0.01206 0.00070 0.03389 0.00000 0.03389 0.02182 D5 -2.01467 0.00076 -0.04528 0.00000 -0.04528 -2.05995 D6 0.05920 -0.00042 -0.05268 0.00000 -0.05268 0.00652 D7 2.18595 -0.00068 -0.05896 0.00000 -0.05896 2.12699 D8 1.15190 0.00088 -0.03687 0.00000 -0.03686 1.11504 D9 -3.05741 -0.00030 -0.04427 0.00000 -0.04426 -3.10168 D10 -0.93066 -0.00056 -0.05055 0.00000 -0.05054 -0.98121 D11 -3.00300 -0.00045 -0.00487 0.00000 -0.00489 -3.00789 D12 -0.94469 -0.00081 -0.01365 0.00000 -0.01365 -0.95835 D13 1.16185 0.00045 0.00408 0.00000 0.00408 1.16593 D14 1.17398 -0.00018 -0.01319 0.00000 -0.01319 1.16078 D15 -3.05090 -0.00054 -0.02197 0.00000 -0.02196 -3.07286 D16 -0.94436 0.00072 -0.00424 0.00000 -0.00423 -0.94858 D17 -0.87717 -0.00003 -0.00341 0.00000 -0.00342 -0.88059 D18 1.18114 -0.00039 -0.01219 0.00000 -0.01219 1.16896 D19 -2.99550 0.00087 0.00554 0.00000 0.00555 -2.98995 D20 1.04782 -0.00081 0.06110 0.00000 0.06108 1.10890 D21 -2.12181 -0.00003 0.09488 0.00000 0.09491 -2.02690 D22 -1.06243 -0.00012 0.07690 0.00000 0.07688 -0.98555 D23 2.05113 0.00066 0.11069 0.00000 0.11071 2.16183 D24 -3.13643 0.00023 0.07473 0.00000 0.07471 -3.06171 D25 -0.02287 0.00101 0.10852 0.00000 0.10854 0.08567 D26 -3.11090 -0.00099 -0.02863 0.00000 -0.02860 -3.13950 D27 0.00840 -0.00003 -0.01013 0.00000 -0.01010 -0.00171 D28 0.00170 -0.00021 0.00645 0.00000 0.00643 0.00813 D29 3.12100 0.00075 0.02495 0.00000 0.02492 -3.13726 Item Value Threshold Converged? Maximum Force 0.004167 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.303595 0.001800 NO RMS Displacement 0.066991 0.001200 NO Predicted change in Energy=-7.327811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.132646 -2.180185 -0.676373 2 1 0 -0.768658 -1.485135 -1.426692 3 1 0 -2.187073 -2.106554 -0.422080 4 6 0 -0.332043 -3.065785 -0.088921 5 1 0 0.717065 -3.124653 -0.372767 6 6 0 -0.777373 -4.066178 0.950686 7 1 0 -0.250828 -3.882683 1.898990 8 1 0 -1.851989 -3.956386 1.140278 9 6 0 -0.479237 -5.532598 0.503026 10 1 0 -0.944947 -6.215603 1.227335 11 1 0 -0.940091 -5.705973 -0.475465 12 6 0 1.005482 -5.799983 0.431564 13 1 0 1.538773 -5.728820 1.379305 14 6 0 1.668826 -6.098791 -0.682404 15 1 0 2.738305 -6.285073 -0.683786 16 1 0 1.163273 -6.172397 -1.641638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085616 0.000000 3 H 1.087153 1.845890 0.000000 4 C 1.330546 2.116298 2.114771 0.000000 5 H 2.098959 2.450745 3.077819 1.088421 0.000000 6 C 2.516050 3.509101 2.777024 1.509930 2.207111 7 H 3.210700 4.132378 3.505858 2.150746 2.583081 8 H 2.640561 3.724248 2.444406 2.148101 3.095339 9 C 3.613392 4.493277 3.938312 2.541109 2.827782 10 H 4.465863 5.426994 4.598666 3.468362 3.857017 11 H 3.536753 4.330092 3.809675 2.736738 3.069189 12 C 4.347649 5.021812 4.956059 3.087995 2.808473 13 H 4.894395 5.586297 5.499793 3.570349 3.244479 14 C 4.817028 5.270780 5.556409 3.681688 3.138028 15 H 5.642200 5.990835 6.464352 4.488286 3.764359 16 H 4.705395 5.074346 5.407700 3.781262 3.331348 6 7 8 9 10 6 C 0.000000 7 H 1.100092 0.000000 8 H 1.096722 1.773357 0.000000 9 C 1.561945 2.173271 2.185174 0.000000 10 H 2.173624 2.524963 2.436056 1.099093 0.000000 11 H 2.179291 3.072053 2.550145 1.095395 1.777435 12 C 2.540499 2.721708 3.473653 1.510295 2.147129 13 H 2.883162 2.623160 3.833527 2.208785 2.535531 14 C 3.575246 3.906380 4.506463 2.517934 3.239222 15 H 4.467100 4.623540 5.460842 3.511027 4.150126 16 H 3.862953 4.447305 4.662786 2.776106 3.560543 11 12 13 14 15 11 H 0.000000 12 C 2.148673 0.000000 13 H 3.096040 1.089806 0.000000 14 C 2.646428 1.330502 2.098674 0.000000 15 H 3.729524 2.117071 2.450436 1.085581 0.000000 16 H 2.449827 2.112287 3.076338 1.086799 1.846863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544234 -0.691937 0.175971 2 1 0 -2.959953 -1.693250 0.120200 3 1 0 -3.168252 0.063658 0.646692 4 6 0 -1.342905 -0.399422 -0.315554 5 1 0 -0.735354 -1.179517 -0.770520 6 6 0 -0.703529 0.967289 -0.259098 7 1 0 -0.533101 1.345111 -1.278121 8 1 0 -1.371463 1.672745 0.249819 9 6 0 0.670186 0.929683 0.483307 10 1 0 1.019513 1.963479 0.614615 11 1 0 0.525717 0.489043 1.475706 12 6 0 1.697774 0.138506 -0.290703 13 1 0 1.966061 0.548266 -1.264251 14 6 0 2.263474 -0.988454 0.133773 15 1 0 3.000398 -1.521912 -0.458555 16 1 0 2.011833 -1.421617 1.098231 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8583294 1.9323803 1.6530278 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5180337846 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001530 -0.000753 -0.001378 Ang= 0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.005943 0.002283 0.003720 Ang= -0.84 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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) = -233.336316342 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000915291 0.001564985 -0.000219440 2 1 -0.000010266 -0.000313097 -0.000132326 3 1 0.000056863 -0.000058742 -0.000023689 4 6 0.000688175 -0.000909139 0.000136128 5 1 -0.000158604 0.000205339 0.000413611 6 6 -0.000414041 -0.000423285 0.000251167 7 1 -0.000058671 0.000252103 -0.000116519 8 1 0.000215251 0.000333280 -0.000127926 9 6 -0.000102059 0.001475620 0.000107656 10 1 0.000435066 -0.000167394 -0.000138003 11 1 -0.000234603 -0.000362627 0.000001032 12 6 -0.001279918 -0.001338753 0.001257427 13 1 0.000215377 0.000017661 0.000015640 14 6 0.001617303 -0.000313185 -0.001615319 15 1 -0.000043919 0.000323307 0.000016098 16 1 -0.000010661 -0.000286073 0.000174464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001617303 RMS 0.000627595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034289 RMS 0.000477105 Search for a local minimum. Step number 17 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 11 12 13 14 16 15 17 ITU= 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00238 0.00269 0.00318 0.00351 Eigenvalues --- 0.02074 0.03025 0.03151 0.03750 0.04160 Eigenvalues --- 0.04511 0.05367 0.05427 0.08932 0.09241 Eigenvalues --- 0.12498 0.12734 0.14876 0.15859 0.15922 Eigenvalues --- 0.15988 0.16040 0.16164 0.20163 0.21497 Eigenvalues --- 0.22052 0.22539 0.27611 0.28357 0.28534 Eigenvalues --- 0.29633 0.35992 0.37035 0.37121 0.37218 Eigenvalues --- 0.37228 0.37229 0.37230 0.37235 0.37271 Eigenvalues --- 0.37774 0.53732 RFO step: Lambda=-1.52737158D-04 EMin= 1.82465898D-03 Quartic linear search produced a step of 0.00031. Iteration 1 RMS(Cart)= 0.02563122 RMS(Int)= 0.00061742 Iteration 2 RMS(Cart)= 0.00066286 RMS(Int)= 0.00024185 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00024185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05152 -0.00011 0.00000 0.00060 0.00060 2.05212 R2 2.05442 -0.00006 0.00000 0.00030 0.00030 2.05472 R3 2.51437 0.00148 0.00000 0.00406 0.00406 2.51843 R4 2.05682 -0.00027 0.00000 -0.00088 -0.00088 2.05594 R5 2.85335 0.00010 0.00000 0.00316 0.00316 2.85651 R6 2.07887 -0.00009 0.00000 -0.00019 -0.00019 2.07869 R7 2.07250 -0.00020 0.00000 -0.00041 -0.00041 2.07210 R8 2.95165 0.00078 0.00000 0.00312 0.00312 2.95477 R9 2.07698 -0.00017 0.00000 0.00102 0.00102 2.07800 R10 2.07000 0.00015 0.00000 0.00043 0.00043 2.07043 R11 2.85404 0.00078 0.00000 0.00368 0.00368 2.85773 R12 2.05943 0.00012 0.00000 0.00061 0.00061 2.06005 R13 2.51428 0.00203 0.00000 0.00471 0.00471 2.51899 R14 2.05145 -0.00010 0.00000 0.00046 0.00046 2.05191 R15 2.05375 -0.00013 0.00000 -0.00080 -0.00080 2.05295 A1 2.03029 0.00009 0.00000 0.00096 0.00096 2.03124 A2 2.12886 -0.00011 0.00000 -0.00036 -0.00037 2.12849 A3 2.12399 0.00002 0.00000 -0.00055 -0.00055 2.12343 A4 2.09536 0.00008 0.00000 -0.00097 -0.00171 2.09365 A5 2.17427 0.00005 0.00000 0.00113 0.00038 2.17465 A6 2.01308 -0.00012 0.00000 0.00191 0.00117 2.01424 A7 1.91967 -0.00041 0.00000 -0.00190 -0.00190 1.91776 A8 1.91951 -0.00055 0.00000 -0.00387 -0.00387 1.91563 A9 1.94808 0.00096 0.00000 0.00219 0.00220 1.95028 A10 1.87892 0.00009 0.00000 0.00122 0.00121 1.88013 A11 1.88841 -0.00007 0.00000 -0.00047 -0.00047 1.88794 A12 1.90769 -0.00004 0.00000 0.00288 0.00289 1.91058 A13 1.88985 -0.00022 0.00000 0.00066 0.00068 1.89053 A14 1.90108 -0.00021 0.00000 0.00118 0.00118 1.90226 A15 1.94703 0.00150 0.00000 0.00796 0.00796 1.95499 A16 1.88815 0.00008 0.00000 -0.00087 -0.00089 1.88726 A17 1.91528 -0.00087 0.00000 -0.00693 -0.00694 1.90834 A18 1.92123 -0.00031 0.00000 -0.00215 -0.00218 1.91906 A19 2.01346 -0.00030 0.00000 -0.00233 -0.00321 2.01026 A20 2.17669 0.00094 0.00000 0.00858 0.00771 2.18441 A21 2.09301 -0.00065 0.00000 -0.00663 -0.00749 2.08552 A22 2.13031 -0.00007 0.00000 -0.00008 -0.00014 2.13017 A23 2.12030 0.00001 0.00000 -0.00128 -0.00134 2.11897 A24 2.03256 0.00006 0.00000 0.00130 0.00125 2.03381 D1 -0.02482 0.00036 -0.00001 0.05546 0.05541 0.03060 D2 -3.13153 0.00018 -0.00001 -0.01996 -0.01993 3.13172 D3 3.12854 0.00005 0.00000 0.05042 0.05038 -3.10427 D4 0.02182 -0.00013 0.00000 -0.02500 -0.02496 -0.00314 D5 -2.05995 0.00032 0.00000 0.04680 0.04682 -2.01313 D6 0.00652 -0.00016 0.00001 0.04477 0.04480 0.05132 D7 2.12699 0.00006 0.00001 0.04723 0.04725 2.17424 D8 1.11504 0.00015 0.00000 -0.02537 -0.02539 1.08965 D9 -3.10168 -0.00033 0.00000 -0.02740 -0.02741 -3.12909 D10 -0.98121 -0.00012 0.00001 -0.02494 -0.02496 -1.00616 D11 -3.00789 0.00001 0.00000 0.00099 0.00099 -3.00689 D12 -0.95835 -0.00014 0.00000 0.00097 0.00096 -0.95738 D13 1.16593 0.00030 0.00000 0.00422 0.00422 1.17016 D14 1.16078 -0.00004 0.00000 0.00229 0.00230 1.16308 D15 -3.07286 -0.00018 0.00000 0.00227 0.00227 -3.07059 D16 -0.94858 0.00025 0.00000 0.00553 0.00553 -0.94306 D17 -0.88059 -0.00008 0.00000 -0.00047 -0.00047 -0.88105 D18 1.16896 -0.00023 0.00000 -0.00049 -0.00050 1.16846 D19 -2.98995 0.00021 0.00000 0.00276 0.00276 -2.98719 D20 1.10890 -0.00028 -0.00001 -0.06481 -0.06486 1.04404 D21 -2.02690 -0.00007 -0.00001 0.01339 0.01341 -2.01349 D22 -0.98555 -0.00039 -0.00001 -0.06616 -0.06618 -1.05173 D23 2.16183 -0.00019 -0.00001 0.01205 0.01209 2.17392 D24 -3.06171 0.00024 -0.00001 -0.05949 -0.05954 -3.12125 D25 0.08567 0.00044 -0.00001 0.01872 0.01873 0.10440 D26 -3.13950 -0.00037 0.00000 -0.02954 -0.02947 3.11422 D27 -0.00171 -0.00038 0.00000 -0.04968 -0.04961 -0.05131 D28 0.00813 -0.00016 0.00000 0.05197 0.05190 0.06003 D29 -3.13726 -0.00016 0.00000 0.03184 0.03176 -3.10550 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.103826 0.001800 NO RMS Displacement 0.025467 0.001200 NO Predicted change in Energy=-7.889342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.136494 -2.159559 -0.664658 2 1 0 -0.771764 -1.457081 -1.408131 3 1 0 -2.185432 -2.072981 -0.391743 4 6 0 -0.342357 -3.074472 -0.109355 5 1 0 0.711319 -3.113939 -0.377418 6 6 0 -0.782965 -4.071608 0.937794 7 1 0 -0.254462 -3.879392 1.883163 8 1 0 -1.857193 -3.959914 1.127224 9 6 0 -0.481032 -5.542173 0.500629 10 1 0 -0.944742 -6.221766 1.230230 11 1 0 -0.941494 -5.725329 -0.476519 12 6 0 1.003978 -5.819376 0.431448 13 1 0 1.545455 -5.682439 1.367630 14 6 0 1.678354 -6.116834 -0.679230 15 1 0 2.751442 -6.282595 -0.674820 16 1 0 1.174225 -6.227340 -1.635185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085935 0.000000 3 H 1.087313 1.846845 0.000000 4 C 1.332697 2.118292 2.116519 0.000000 5 H 2.099467 2.450934 3.078143 1.087956 0.000000 6 C 2.519676 3.512725 2.780124 1.511601 2.209027 7 H 3.197999 4.119199 3.488117 2.150756 2.574661 8 H 2.640364 3.724292 2.444486 2.146594 3.094653 9 C 3.637252 4.518392 3.966938 2.545753 2.844115 10 H 4.486524 5.449137 4.624124 3.473157 3.871132 11 H 3.576051 4.372030 3.859302 2.742411 3.092082 12 C 4.379193 5.056374 4.988532 3.104768 2.838891 13 H 4.871727 5.561294 5.481158 3.542147 3.215302 14 C 4.856296 5.314854 5.600378 3.696484 3.169168 15 H 5.667060 6.019659 6.494128 4.492593 3.780334 16 H 4.777885 5.156917 5.485630 3.816904 3.389620 6 7 8 9 10 6 C 0.000000 7 H 1.099993 0.000000 8 H 1.096506 1.773887 0.000000 9 C 1.563598 2.174299 2.188604 0.000000 10 H 2.175976 2.527751 2.441138 1.099633 0.000000 11 H 2.181790 3.073694 2.554836 1.095623 1.777485 12 C 2.550342 2.730327 3.482529 1.512244 2.144174 13 H 2.863752 2.599318 3.821374 2.208622 2.551633 14 C 3.585500 3.912516 4.518371 2.526905 3.246179 15 H 4.470013 4.621052 5.466418 3.518350 4.158688 16 H 3.885614 4.464614 4.686323 2.787657 3.563798 11 12 13 14 15 11 H 0.000000 12 C 2.148979 0.000000 13 H 3.096391 1.090130 0.000000 14 C 2.656684 1.332993 2.096663 0.000000 15 H 3.740006 2.119441 2.446670 1.085823 0.000000 16 H 2.463897 2.113384 3.074349 1.086373 1.847421 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.565907 -0.684715 0.171561 2 1 0 -2.987803 -1.684037 0.120419 3 1 0 -3.195638 0.083541 0.613682 4 6 0 -1.345729 -0.409872 -0.288556 5 1 0 -0.752812 -1.192464 -0.757222 6 6 0 -0.705451 0.959107 -0.258926 7 1 0 -0.543592 1.318649 -1.285822 8 1 0 -1.373256 1.669879 0.242239 9 6 0 0.675917 0.936744 0.473304 10 1 0 1.024470 1.973625 0.585465 11 1 0 0.542024 0.511876 1.474278 12 6 0 1.709818 0.140767 -0.291125 13 1 0 1.924769 0.504068 -1.296208 14 6 0 2.280929 -0.985539 0.135649 15 1 0 3.001164 -1.530618 -0.466981 16 1 0 2.063215 -1.393468 1.118707 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9046108 1.9091082 1.6357576 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0524686824 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004968 -0.000883 -0.000025 Ang= 0.58 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.336089234 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118791 -0.000955804 -0.000066447 2 1 0.000010205 -0.000187105 0.000392394 3 1 -0.000003792 -0.000527859 -0.000634178 4 6 0.000364424 0.003732662 0.003355103 5 1 -0.000414324 -0.001602784 -0.001527993 6 6 0.000781985 -0.001188224 -0.001722306 7 1 -0.000038200 0.000355643 -0.000110556 8 1 0.000133896 -0.000326252 0.000000809 9 6 -0.000148957 -0.001203049 0.000010796 10 1 -0.000110923 0.000308005 -0.000254995 11 1 -0.000353033 -0.000317484 0.000164332 12 6 0.001308006 0.005624152 -0.001051732 13 1 -0.000302200 -0.002205855 0.000696470 14 6 -0.001050487 -0.001879447 0.000881610 15 1 -0.000304582 0.000467361 0.000088898 16 1 0.000009190 -0.000093962 -0.000222204 ------------------------------------------------------------------- Cartesian Forces: Max 0.005624152 RMS 0.001330953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001359207 RMS 0.000533090 Search for a local minimum. Step number 18 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 11 13 14 16 15 17 18 DE= 2.27D-04 DEPred=-7.89D-05 R=-2.88D+00 Trust test=-2.88D+00 RLast= 1.88D-01 DXMaxT set to 1.84D-01 ITU= -1 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00221 0.00238 0.00270 0.00347 0.01856 Eigenvalues --- 0.01978 0.02844 0.03120 0.03537 0.04144 Eigenvalues --- 0.04454 0.05356 0.05374 0.08974 0.09195 Eigenvalues --- 0.12547 0.12776 0.14848 0.15859 0.15895 Eigenvalues --- 0.15991 0.16022 0.16123 0.19848 0.21386 Eigenvalues --- 0.22023 0.22737 0.27467 0.28377 0.28501 Eigenvalues --- 0.29577 0.35942 0.36988 0.37112 0.37216 Eigenvalues --- 0.37228 0.37228 0.37230 0.37235 0.37269 Eigenvalues --- 0.37848 0.53443 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-8.75034925D-05. DidBck=T Rises=T RFO-DIIS coefs: 0.20205 0.79795 Iteration 1 RMS(Cart)= 0.01841491 RMS(Int)= 0.00042251 Iteration 2 RMS(Cart)= 0.00050155 RMS(Int)= 0.00001240 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00001240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05212 -0.00039 -0.00048 -0.00040 -0.00088 2.05124 R2 2.05472 -0.00020 -0.00024 -0.00016 -0.00040 2.05433 R3 2.51843 -0.00109 -0.00324 0.00150 -0.00174 2.51669 R4 2.05594 0.00003 0.00070 -0.00039 0.00031 2.05625 R5 2.85651 -0.00073 -0.00252 -0.00001 -0.00253 2.85398 R6 2.07869 -0.00005 0.00015 -0.00027 -0.00012 2.07856 R7 2.07210 -0.00016 0.00033 -0.00058 -0.00025 2.07185 R8 2.95477 -0.00093 -0.00249 0.00053 -0.00196 2.95281 R9 2.07800 -0.00031 -0.00081 -0.00043 -0.00124 2.07676 R10 2.07043 0.00005 -0.00034 0.00044 0.00009 2.07052 R11 2.85773 -0.00070 -0.00294 0.00112 -0.00182 2.85591 R12 2.06005 0.00017 -0.00049 0.00049 0.00000 2.06005 R13 2.51899 -0.00097 -0.00376 0.00281 -0.00095 2.51804 R14 2.05191 -0.00037 -0.00037 -0.00043 -0.00080 2.05111 R15 2.05295 0.00020 0.00064 -0.00021 0.00044 2.05338 A1 2.03124 0.00007 -0.00076 0.00010 -0.00066 2.03059 A2 2.12849 -0.00016 0.00029 -0.00062 -0.00032 2.12816 A3 2.12343 0.00009 0.00044 0.00055 0.00099 2.12443 A4 2.09365 0.00032 0.00137 0.00062 0.00203 2.09567 A5 2.17465 -0.00020 -0.00030 -0.00019 -0.00046 2.17419 A6 2.01424 -0.00008 -0.00093 -0.00027 -0.00116 2.01308 A7 1.91776 -0.00053 0.00152 -0.00223 -0.00071 1.91705 A8 1.91563 0.00001 0.00309 -0.00253 0.00057 1.91620 A9 1.95028 0.00079 -0.00175 0.00343 0.00167 1.95195 A10 1.88013 0.00010 -0.00097 -0.00041 -0.00137 1.87876 A11 1.88794 0.00016 0.00037 0.00165 0.00202 1.88996 A12 1.91058 -0.00056 -0.00230 0.00002 -0.00228 1.90830 A13 1.89053 0.00011 -0.00054 -0.00143 -0.00198 1.88854 A14 1.90226 0.00034 -0.00094 0.00286 0.00192 1.90418 A15 1.95499 -0.00096 -0.00636 0.00494 -0.00142 1.95357 A16 1.88726 -0.00030 0.00071 -0.00238 -0.00166 1.88560 A17 1.90834 0.00040 0.00554 -0.00588 -0.00034 1.90800 A18 1.91906 0.00043 0.00174 0.00161 0.00337 1.92242 A19 2.01026 0.00030 0.00256 -0.00059 0.00197 2.01222 A20 2.18441 -0.00067 -0.00615 0.00301 -0.00315 2.18126 A21 2.08552 0.00047 0.00598 -0.00187 0.00410 2.08962 A22 2.13017 -0.00030 0.00011 -0.00118 -0.00105 2.12912 A23 2.11897 0.00028 0.00107 0.00100 0.00208 2.12105 A24 2.03381 0.00003 -0.00100 0.00013 -0.00085 2.03296 D1 0.03060 -0.00080 -0.04422 0.00063 -0.04359 -0.01299 D2 3.13172 0.00051 0.01590 0.00567 0.02157 -3.12989 D3 -3.10427 -0.00136 -0.04020 -0.00557 -0.04577 3.13315 D4 -0.00314 -0.00004 0.01992 -0.00053 0.01939 0.01625 D5 -2.01313 -0.00045 -0.03736 0.00057 -0.03678 -2.04992 D6 0.05132 -0.00064 -0.03575 -0.00280 -0.03854 0.01277 D7 2.17424 -0.00081 -0.03771 -0.00223 -0.03993 2.13432 D8 1.08965 0.00082 0.02026 0.00542 0.02568 1.11532 D9 -3.12909 0.00063 0.02187 0.00205 0.02391 -3.10518 D10 -1.00616 0.00046 0.01992 0.00262 0.02253 -0.98363 D11 -3.00689 -0.00004 -0.00079 0.00082 0.00003 -3.00686 D12 -0.95738 -0.00015 -0.00077 -0.00124 -0.00200 -0.95938 D13 1.17016 -0.00001 -0.00337 0.00602 0.00265 1.17280 D14 1.16308 0.00001 -0.00183 0.00037 -0.00147 1.16161 D15 -3.07059 -0.00010 -0.00181 -0.00169 -0.00350 -3.07410 D16 -0.94306 0.00005 -0.00441 0.00556 0.00115 -0.94191 D17 -0.88105 0.00012 0.00037 -0.00009 0.00029 -0.88077 D18 1.16846 0.00000 0.00040 -0.00215 -0.00175 1.16671 D19 -2.98719 0.00015 -0.00220 0.00511 0.00290 -2.98429 D20 1.04404 0.00069 0.05175 -0.00005 0.05172 1.09577 D21 -2.01349 -0.00073 -0.01070 -0.00758 -0.01829 -2.03179 D22 -1.05173 0.00091 0.05281 0.00253 0.05534 -0.99639 D23 2.17392 -0.00052 -0.00964 -0.00501 -0.01468 2.15924 D24 -3.12125 0.00078 0.04751 0.00802 0.05555 -3.06570 D25 0.10440 -0.00065 -0.01494 0.00049 -0.01446 0.08993 D26 3.11422 0.00039 0.02351 -0.00140 0.02209 3.13632 D27 -0.05131 0.00069 0.03958 -0.00440 0.03516 -0.01615 D28 0.06003 -0.00108 -0.04141 -0.00930 -0.05069 0.00934 D29 -3.10550 -0.00078 -0.02534 -0.01231 -0.03762 3.14006 Item Value Threshold Converged? Maximum Force 0.001359 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.085580 0.001800 NO RMS Displacement 0.018442 0.001200 NO Predicted change in Energy=-2.639205D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.141577 -2.167631 -0.669220 2 1 0 -0.781587 -1.470401 -1.419231 3 1 0 -2.195229 -2.096997 -0.411108 4 6 0 -0.337366 -3.058336 -0.091710 5 1 0 0.711597 -3.110947 -0.376169 6 6 0 -0.776984 -4.063932 0.945791 7 1 0 -0.249815 -3.877730 1.893031 8 1 0 -1.851184 -3.955223 1.136347 9 6 0 -0.476794 -5.530453 0.497688 10 1 0 -0.941136 -6.212997 1.223129 11 1 0 -0.939041 -5.708480 -0.479621 12 6 0 1.007357 -5.807312 0.429712 13 1 0 1.539867 -5.727726 1.377597 14 6 0 1.676911 -6.115049 -0.680480 15 1 0 2.746385 -6.300207 -0.674305 16 1 0 1.175438 -6.203378 -1.640392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085467 0.000000 3 H 1.087102 1.845892 0.000000 4 C 1.331777 2.116880 2.116091 0.000000 5 H 2.099995 2.451320 3.078791 1.088121 0.000000 6 C 2.517369 3.509950 2.778745 1.510264 2.207177 7 H 3.206993 4.129054 3.502099 2.149016 2.580995 8 H 2.638011 3.721472 2.442537 2.145735 3.093276 9 C 3.621075 4.500166 3.945573 2.545230 2.833709 10 H 4.470587 5.431366 4.602710 3.470624 3.861605 11 H 3.551701 4.343842 3.824331 2.745132 3.079364 12 C 4.367247 5.042589 4.972923 3.104356 2.829717 13 H 4.904475 5.597875 5.507504 3.578898 3.257185 14 C 4.850372 5.306855 5.586659 3.707756 3.170025 15 H 5.674016 6.027315 6.492749 4.512058 3.794815 16 H 4.753840 5.126396 5.452972 3.818152 3.372913 6 7 8 9 10 6 C 0.000000 7 H 1.099928 0.000000 8 H 1.096373 1.772839 0.000000 9 C 1.562560 2.174855 2.185905 0.000000 10 H 2.173095 2.525899 2.435829 1.098974 0.000000 11 H 2.182338 3.075086 2.552894 1.095673 1.775923 12 C 2.547466 2.728566 3.478624 1.511283 2.142595 13 H 2.884868 2.625094 3.833953 2.209090 2.532730 14 C 3.587957 3.916736 4.518092 2.523544 3.238439 15 H 4.476580 4.629992 5.469465 3.514964 4.147972 16 H 3.882979 4.463750 4.682406 2.784617 3.560861 11 12 13 14 15 11 H 0.000000 12 C 2.150609 0.000000 13 H 3.097517 1.090132 0.000000 14 C 2.654966 1.332490 2.098685 0.000000 15 H 3.737700 2.118022 2.448208 1.085402 0.000000 16 H 2.462384 2.114344 3.076900 1.086604 1.846774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.557989 -0.688279 0.175447 2 1 0 -2.976388 -1.688520 0.123490 3 1 0 -3.179400 0.070843 0.643820 4 6 0 -1.351794 -0.403049 -0.311754 5 1 0 -0.749066 -1.185608 -0.768185 6 6 0 -0.706843 0.961546 -0.258696 7 1 0 -0.540122 1.335579 -1.279550 8 1 0 -1.373964 1.667933 0.249242 9 6 0 0.668990 0.925822 0.481171 10 1 0 1.017455 1.960309 0.608260 11 1 0 0.529502 0.490098 1.476755 12 6 0 1.704513 0.140601 -0.290254 13 1 0 1.963592 0.546652 -1.268205 14 6 0 2.283273 -0.982413 0.133310 15 1 0 3.019569 -1.510579 -0.464191 16 1 0 2.047918 -1.412064 1.103216 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9091410 1.9109228 1.6397176 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1662812716 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004228 0.000520 -0.000591 Ang= -0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.336352975 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071734 0.000174139 0.000009681 2 1 0.000064912 -0.000057737 0.000013133 3 1 0.000059695 -0.000114217 0.000011317 4 6 -0.000020108 0.000006997 -0.000037843 5 1 -0.000019646 0.000004912 0.000025845 6 6 0.000071321 -0.000269882 -0.000248151 7 1 0.000005496 -0.000023352 0.000035609 8 1 -0.000018731 -0.000004836 0.000026633 9 6 0.000082985 0.000301875 0.000113515 10 1 -0.000062989 -0.000073921 0.000039089 11 1 -0.000036797 0.000014253 0.000051861 12 6 0.000075049 0.000007173 -0.000395850 13 1 0.000038706 0.000032352 -0.000060084 14 6 -0.000121810 -0.000266393 0.000327848 15 1 0.000001178 0.000109344 0.000060316 16 1 -0.000047527 0.000159293 0.000027081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395850 RMS 0.000123938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430703 RMS 0.000081086 Search for a local minimum. Step number 19 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 11 13 14 16 15 17 18 19 DE= -2.64D-04 DEPred=-2.64D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 3.0913D-01 4.8783D-01 Trust test= 9.99D-01 RLast= 1.63D-01 DXMaxT set to 3.09D-01 ITU= 1 -1 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00224 0.00240 0.00269 0.00345 0.01873 Eigenvalues --- 0.02211 0.02976 0.03208 0.03794 0.04112 Eigenvalues --- 0.04448 0.05303 0.05356 0.08962 0.09215 Eigenvalues --- 0.12534 0.12769 0.14789 0.15874 0.15935 Eigenvalues --- 0.15973 0.16028 0.16066 0.19426 0.21345 Eigenvalues --- 0.21916 0.22658 0.27611 0.28354 0.28544 Eigenvalues --- 0.29721 0.36013 0.36966 0.37117 0.37224 Eigenvalues --- 0.37227 0.37228 0.37232 0.37236 0.37326 Eigenvalues --- 0.37794 0.56345 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-1.46004489D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87944 0.01715 0.10341 Iteration 1 RMS(Cart)= 0.00625535 RMS(Int)= 0.00008002 Iteration 2 RMS(Cart)= 0.00006251 RMS(Int)= 0.00006341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 -0.00002 0.00004 -0.00013 -0.00009 2.05115 R2 2.05433 -0.00006 0.00002 -0.00031 -0.00029 2.05403 R3 2.51669 -0.00004 -0.00021 -0.00004 -0.00025 2.51644 R4 2.05625 -0.00003 0.00005 -0.00066 -0.00061 2.05564 R5 2.85398 0.00000 -0.00002 0.00006 0.00004 2.85402 R6 2.07856 0.00003 0.00003 0.00015 0.00018 2.07874 R7 2.07185 0.00002 0.00007 -0.00005 0.00003 2.07187 R8 2.95281 -0.00033 -0.00009 0.00009 0.00000 2.95281 R9 2.07676 0.00010 0.00004 0.00030 0.00034 2.07710 R10 2.07052 -0.00003 -0.00006 0.00014 0.00008 2.07060 R11 2.85591 -0.00006 -0.00016 0.00090 0.00073 2.85664 R12 2.06005 -0.00003 -0.00006 -0.00011 -0.00017 2.05988 R13 2.51804 -0.00043 -0.00037 -0.00202 -0.00239 2.51565 R14 2.05111 -0.00002 0.00005 -0.00009 -0.00004 2.05107 R15 2.05338 -0.00001 0.00003 -0.00034 -0.00031 2.05308 A1 2.03059 0.00012 -0.00002 0.00162 0.00160 2.03219 A2 2.12816 -0.00004 0.00008 -0.00073 -0.00065 2.12751 A3 2.12443 -0.00008 -0.00006 -0.00091 -0.00097 2.12346 A4 2.09567 0.00000 -0.00007 0.00008 0.00000 2.09568 A5 2.17419 0.00002 0.00002 0.00011 0.00011 2.17430 A6 2.01308 -0.00002 0.00002 0.00005 0.00006 2.01314 A7 1.91705 -0.00002 0.00028 -0.00104 -0.00076 1.91629 A8 1.91620 0.00000 0.00033 -0.00133 -0.00100 1.91521 A9 1.95195 0.00008 -0.00043 0.00324 0.00281 1.95476 A10 1.87876 0.00000 0.00004 -0.00050 -0.00046 1.87830 A11 1.88996 -0.00004 -0.00019 -0.00030 -0.00049 1.88947 A12 1.90830 -0.00003 -0.00002 -0.00018 -0.00021 1.90809 A13 1.88854 0.00002 0.00017 -0.00074 -0.00057 1.88797 A14 1.90418 -0.00002 -0.00035 0.00044 0.00009 1.90427 A15 1.95357 -0.00003 -0.00065 0.00318 0.00253 1.95610 A16 1.88560 -0.00002 0.00029 -0.00141 -0.00112 1.88448 A17 1.90800 0.00003 0.00076 -0.00218 -0.00142 1.90658 A18 1.92242 0.00003 -0.00018 0.00053 0.00035 1.92277 A19 2.01222 0.00002 0.00009 -0.00003 0.00005 2.01228 A20 2.18126 0.00007 -0.00042 0.00280 0.00237 2.18363 A21 2.08962 -0.00009 0.00028 -0.00262 -0.00235 2.08728 A22 2.12912 -0.00004 0.00014 -0.00037 -0.00053 2.12860 A23 2.12105 -0.00007 -0.00011 -0.00109 -0.00150 2.11955 A24 2.03296 0.00011 -0.00003 0.00186 0.00153 2.03450 D1 -0.01299 0.00002 -0.00048 0.00500 0.00453 -0.00846 D2 -3.12989 0.00001 -0.00054 -0.00716 -0.00770 -3.13759 D3 3.13315 -0.00004 0.00031 0.00860 0.00891 -3.14113 D4 0.01625 -0.00006 0.00024 -0.00356 -0.00331 0.01294 D5 -2.04992 0.00000 -0.00041 0.00235 0.00194 -2.04797 D6 0.01277 -0.00001 0.00001 0.00031 0.00032 0.01309 D7 2.13432 0.00001 -0.00007 0.00132 0.00124 2.13556 D8 1.11532 -0.00002 -0.00047 -0.00929 -0.00976 1.10556 D9 -3.10518 -0.00003 -0.00005 -0.01134 -0.01138 -3.11656 D10 -0.98363 -0.00001 -0.00014 -0.01032 -0.01046 -0.99409 D11 -3.00686 -0.00001 -0.00011 -0.00498 -0.00508 -3.01195 D12 -0.95938 -0.00004 0.00014 -0.00683 -0.00669 -0.96608 D13 1.17280 -0.00004 -0.00076 -0.00375 -0.00451 1.16830 D14 1.16161 -0.00001 -0.00006 -0.00551 -0.00557 1.15604 D15 -3.07410 -0.00004 0.00019 -0.00737 -0.00718 -3.08128 D16 -0.94191 -0.00003 -0.00071 -0.00429 -0.00500 -0.94691 D17 -0.88077 0.00003 0.00001 -0.00464 -0.00463 -0.88540 D18 1.16671 0.00000 0.00026 -0.00650 -0.00624 1.16047 D19 -2.98429 0.00000 -0.00064 -0.00342 -0.00405 -2.98834 D20 1.09577 0.00000 0.00047 0.00063 0.00111 1.09687 D21 -2.03179 0.00002 0.00082 -0.01181 -0.01099 -2.04278 D22 -0.99639 -0.00002 0.00017 0.00099 0.00116 -0.99523 D23 2.15924 0.00000 0.00052 -0.01145 -0.01094 2.14830 D24 -3.06570 -0.00002 -0.00054 0.00372 0.00319 -3.06251 D25 0.08993 -0.00001 -0.00019 -0.00872 -0.00891 0.08102 D26 3.13632 -0.00009 0.00038 -0.01419 -0.01381 3.12250 D27 -0.01615 0.00012 0.00089 0.03269 0.03357 0.01741 D28 0.00934 -0.00008 0.00074 -0.02717 -0.02642 -0.01708 D29 3.14006 0.00013 0.00125 0.01971 0.02096 -3.12216 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.029295 0.001800 NO RMS Displacement 0.006247 0.001200 NO Predicted change in Energy=-6.955135D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.142943 -2.166232 -0.670494 2 1 0 -0.780748 -1.463513 -1.414226 3 1 0 -2.197391 -2.099938 -0.415150 4 6 0 -0.338435 -3.056394 -0.092868 5 1 0 0.713158 -3.099831 -0.367773 6 6 0 -0.777943 -4.063540 0.943206 7 1 0 -0.253131 -3.875642 1.891531 8 1 0 -1.852625 -3.955806 1.131663 9 6 0 -0.475433 -5.530653 0.498615 10 1 0 -0.936513 -6.211783 1.227730 11 1 0 -0.941207 -5.713270 -0.476218 12 6 0 1.008846 -5.808068 0.427171 13 1 0 1.543885 -5.727011 1.373401 14 6 0 1.675154 -6.130551 -0.679261 15 1 0 2.746831 -6.302419 -0.675026 16 1 0 1.175335 -6.202148 -1.641244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085420 0.000000 3 H 1.086948 1.846637 0.000000 4 C 1.331643 2.116341 2.115275 0.000000 5 H 2.099610 2.450379 3.077877 1.087800 0.000000 6 C 2.517345 3.509648 2.777713 1.510284 2.206985 7 H 3.205904 4.126109 3.500578 2.148554 2.576830 8 H 2.637042 3.720483 2.440438 2.145038 3.092611 9 C 3.623771 4.504865 3.945872 2.547661 2.841174 10 H 4.473517 5.436016 4.603926 3.472486 3.866690 11 H 3.558078 4.355002 3.825950 2.751233 3.094955 12 C 4.370130 5.046637 4.973900 3.107622 2.837941 13 H 4.906700 5.599303 5.509239 3.581239 3.259427 14 C 4.863905 5.324742 5.595730 3.721403 3.194953 15 H 5.677887 6.033676 6.494129 4.516022 3.806152 16 H 4.754512 5.131516 5.450386 3.818996 3.385218 6 7 8 9 10 6 C 0.000000 7 H 1.100024 0.000000 8 H 1.096387 1.772626 0.000000 9 C 1.562560 2.174556 2.185761 0.000000 10 H 2.172798 2.522934 2.436786 1.099155 0.000000 11 H 2.182437 3.075152 2.550421 1.095716 1.775380 12 C 2.549958 2.733351 3.480690 1.511671 2.142032 13 H 2.888441 2.631596 3.838214 2.209401 2.531521 14 C 3.594804 3.925795 4.522631 2.524341 3.234813 15 H 4.478313 4.634246 5.470440 3.515116 4.146772 16 H 3.881793 4.464711 4.680129 2.784769 3.562443 11 12 13 14 15 11 H 0.000000 12 C 2.151234 0.000000 13 H 3.097896 1.090040 0.000000 14 C 2.657197 1.331223 2.096067 0.000000 15 H 3.740086 2.116557 2.444222 1.085379 0.000000 16 H 2.464962 2.112193 3.074031 1.086442 1.847493 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.561114 -0.687972 0.177421 2 1 0 -2.983146 -1.686226 0.118122 3 1 0 -3.178742 0.071208 0.650322 4 6 0 -1.355457 -0.403580 -0.311238 5 1 0 -0.759314 -1.183563 -0.779797 6 6 0 -0.708582 0.960094 -0.257357 7 1 0 -0.545137 1.335490 -1.278345 8 1 0 -1.374542 1.665816 0.253052 9 6 0 0.669687 0.925498 0.478015 10 1 0 1.019411 1.960408 0.599649 11 1 0 0.532805 0.495326 1.476418 12 6 0 1.704694 0.137168 -0.291690 13 1 0 1.963276 0.539810 -1.271078 14 6 0 2.294059 -0.976578 0.137696 15 1 0 3.019642 -1.512152 -0.466240 16 1 0 2.046030 -1.413890 1.100813 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9281012 1.9036487 1.6354292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.0829999018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000549 -0.000223 -0.000130 Ang= 0.07 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.336309622 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032546 0.000206858 0.000113032 2 1 -0.000071981 -0.000071839 -0.000082169 3 1 -0.000081415 -0.000112885 -0.000182159 4 6 0.000199948 0.000182659 0.000597531 5 1 0.000129179 -0.000248545 -0.000336897 6 6 0.000079985 -0.000393298 -0.000190004 7 1 0.000011647 0.000016845 -0.000021365 8 1 -0.000038888 -0.000109081 0.000046453 9 6 0.000071375 0.000318216 -0.000075085 10 1 -0.000043416 0.000007228 0.000000657 11 1 0.000066724 0.000058872 -0.000008686 12 6 -0.000692599 -0.000674771 0.001280638 13 1 -0.000082715 0.000140757 0.000159758 14 6 0.000687859 0.002559640 -0.001382490 15 1 -0.000160689 -0.000831856 0.000095724 16 1 -0.000107559 -0.001048799 -0.000014939 ------------------------------------------------------------------- Cartesian Forces: Max 0.002559640 RMS 0.000549362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001127681 RMS 0.000289741 Search for a local minimum. Step number 20 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 11 13 14 16 15 17 18 19 20 DE= 4.34D-05 DEPred=-6.96D-06 R=-6.23D+00 Trust test=-6.23D+00 RLast= 6.02D-02 DXMaxT set to 1.55D-01 ITU= -1 1 -1 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 0 Eigenvalues --- 0.00216 0.00232 0.00283 0.01548 0.01723 Eigenvalues --- 0.02511 0.03123 0.03400 0.03870 0.04128 Eigenvalues --- 0.04271 0.05145 0.05355 0.08405 0.09113 Eigenvalues --- 0.12432 0.12682 0.14408 0.15399 0.15933 Eigenvalues --- 0.15956 0.16006 0.16052 0.17410 0.21053 Eigenvalues --- 0.21839 0.22660 0.27322 0.28484 0.28549 Eigenvalues --- 0.30115 0.35542 0.36916 0.37113 0.37220 Eigenvalues --- 0.37226 0.37228 0.37231 0.37235 0.37318 Eigenvalues --- 0.38016 0.52593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-2.01837486D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.11673 0.87111 0.00106 0.01111 Iteration 1 RMS(Cart)= 0.00582635 RMS(Int)= 0.00004747 Iteration 2 RMS(Cart)= 0.00005202 RMS(Int)= 0.00000598 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05115 -0.00001 0.00008 -0.00010 -0.00001 2.05113 R2 2.05403 0.00003 0.00026 -0.00016 0.00010 2.05414 R3 2.51644 0.00015 0.00020 0.00052 0.00072 2.51716 R4 2.05564 0.00022 0.00054 -0.00003 0.00051 2.05616 R5 2.85402 -0.00004 -0.00004 0.00002 -0.00002 2.85400 R6 2.07874 -0.00001 -0.00016 0.00005 -0.00010 2.07864 R7 2.07187 0.00004 -0.00001 0.00001 -0.00001 2.07186 R8 2.95281 -0.00056 -0.00001 -0.00121 -0.00122 2.95159 R9 2.07710 0.00001 -0.00030 0.00022 -0.00008 2.07703 R10 2.07060 -0.00003 -0.00008 -0.00003 -0.00011 2.07049 R11 2.85664 -0.00038 -0.00067 -0.00019 -0.00086 2.85578 R12 2.05988 0.00011 0.00015 0.00002 0.00017 2.06004 R13 2.51565 0.00113 0.00207 -0.00030 0.00178 2.51742 R14 2.05107 -0.00003 0.00004 -0.00009 -0.00005 2.05102 R15 2.05308 0.00013 0.00027 0.00001 0.00028 2.05336 A1 2.03219 -0.00006 -0.00142 0.00069 -0.00073 2.03146 A2 2.12751 0.00003 0.00059 -0.00026 0.00032 2.12783 A3 2.12346 0.00003 0.00085 -0.00041 0.00044 2.12389 A4 2.09568 0.00000 -0.00001 0.00006 0.00005 2.09573 A5 2.17430 -0.00002 -0.00010 0.00006 -0.00004 2.17426 A6 2.01314 0.00002 -0.00005 -0.00013 -0.00018 2.01296 A7 1.91629 0.00005 0.00070 -0.00038 0.00032 1.91661 A8 1.91521 0.00022 0.00092 0.00027 0.00119 1.91640 A9 1.95476 -0.00036 -0.00253 0.00055 -0.00197 1.95279 A10 1.87830 -0.00004 0.00041 -0.00029 0.00013 1.87842 A11 1.88947 0.00012 0.00042 -0.00023 0.00019 1.88965 A12 1.90809 0.00002 0.00018 0.00003 0.00021 1.90830 A13 1.88797 0.00011 0.00052 0.00018 0.00070 1.88867 A14 1.90427 0.00011 -0.00012 -0.00007 -0.00018 1.90409 A15 1.95610 -0.00045 -0.00230 0.00020 -0.00211 1.95400 A16 1.88448 -0.00004 0.00102 -0.00056 0.00046 1.88494 A17 1.90658 0.00019 0.00133 -0.00005 0.00128 1.90787 A18 1.92277 0.00009 -0.00032 0.00026 -0.00006 1.92271 A19 2.01228 -0.00001 -0.00004 -0.00003 -0.00007 2.01221 A20 2.18363 -0.00036 -0.00214 0.00049 -0.00166 2.18198 A21 2.08728 0.00036 0.00211 -0.00046 0.00165 2.08892 A22 2.12860 -0.00001 0.00048 -0.00035 0.00016 2.12875 A23 2.11955 0.00020 0.00131 -0.00016 0.00118 2.12073 A24 2.03450 -0.00014 -0.00136 0.00052 -0.00081 2.03369 D1 -0.00846 -0.00001 -0.00408 0.00008 -0.00400 -0.01246 D2 -3.13759 0.00023 0.00676 0.00094 0.00770 -3.12989 D3 -3.14113 -0.00031 -0.00787 -0.00230 -0.01018 3.13188 D4 0.01294 -0.00008 0.00297 -0.00145 0.00152 0.01446 D5 -2.04797 -0.00016 -0.00179 -0.00322 -0.00500 -2.05298 D6 0.01309 -0.00005 -0.00031 -0.00363 -0.00394 0.00915 D7 2.13556 -0.00011 -0.00114 -0.00303 -0.00417 2.13139 D8 1.10556 0.00007 0.00859 -0.00240 0.00619 1.11175 D9 -3.11656 0.00018 0.01007 -0.00281 0.00726 -3.10930 D10 -0.99409 0.00012 0.00924 -0.00221 0.00703 -0.98706 D11 -3.01195 -0.00007 0.00448 -0.00595 -0.00147 -3.01342 D12 -0.96608 0.00001 0.00592 -0.00655 -0.00062 -0.96670 D13 1.16830 -0.00010 0.00390 -0.00613 -0.00223 1.16607 D14 1.15604 0.00001 0.00492 -0.00567 -0.00076 1.15528 D15 -3.08128 0.00009 0.00636 -0.00627 0.00009 -3.08119 D16 -0.94691 -0.00002 0.00434 -0.00585 -0.00151 -0.94842 D17 -0.88540 -0.00002 0.00409 -0.00522 -0.00113 -0.88652 D18 1.16047 0.00006 0.00554 -0.00582 -0.00028 1.16019 D19 -2.98834 -0.00005 0.00351 -0.00540 -0.00188 -2.99022 D20 1.09687 -0.00004 -0.00089 -0.00306 -0.00395 1.09293 D21 -2.04278 0.00008 0.00978 -0.00228 0.00750 -2.03528 D22 -0.99523 -0.00002 -0.00097 -0.00338 -0.00434 -0.99957 D23 2.14830 0.00010 0.00971 -0.00260 0.00711 2.15541 D24 -3.06251 -0.00014 -0.00283 -0.00282 -0.00565 -3.06816 D25 0.08102 -0.00002 0.00784 -0.00205 0.00580 0.08682 D26 3.12250 0.00068 0.01226 -0.00036 0.01190 3.13440 D27 0.01741 -0.00097 -0.02953 -0.00063 -0.03016 -0.01274 D28 -0.01708 0.00081 0.02337 0.00044 0.02382 0.00674 D29 -3.12216 -0.00084 -0.01841 0.00017 -0.01824 -3.14040 Item Value Threshold Converged? Maximum Force 0.001128 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.027088 0.001800 NO RMS Displacement 0.005825 0.001200 NO Predicted change in Energy=-4.531621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.138973 -2.168655 -0.670255 2 1 0 -0.776094 -1.470536 -1.417965 3 1 0 -2.194442 -2.102190 -0.418976 4 6 0 -0.335752 -3.057707 -0.088271 5 1 0 0.715010 -3.107403 -0.366346 6 6 0 -0.778729 -4.064680 0.946477 7 1 0 -0.254812 -3.878993 1.895669 8 1 0 -1.853545 -3.956386 1.133832 9 6 0 -0.476809 -5.530396 0.499157 10 1 0 -0.938055 -6.213411 1.226341 11 1 0 -0.941727 -5.710377 -0.476509 12 6 0 1.007541 -5.804866 0.427443 13 1 0 1.542933 -5.720809 1.373313 14 6 0 1.674605 -6.116216 -0.682848 15 1 0 2.744702 -6.297504 -0.678575 16 1 0 1.170987 -6.206666 -1.641426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085413 0.000000 3 H 1.087003 1.846261 0.000000 4 C 1.332022 2.116860 2.115917 0.000000 5 H 2.100205 2.451250 3.078658 1.088070 0.000000 6 C 2.517640 3.510011 2.778502 1.510274 2.207067 7 H 3.207953 4.129476 3.503823 2.148739 2.579267 8 H 2.638433 3.721830 2.442430 2.145892 3.093345 9 C 3.620399 4.499710 3.942820 2.545420 2.835565 10 H 4.471856 5.432628 4.603011 3.471230 3.862196 11 H 3.552498 4.346266 3.819898 2.748562 3.087457 12 C 4.362854 5.037192 4.967789 3.101174 2.827010 13 H 4.897611 5.588733 5.502243 3.571806 3.246808 14 C 4.847641 5.303646 5.581358 3.708037 3.173949 15 H 5.668368 6.020159 6.485614 4.509317 3.793927 16 H 4.752328 5.125620 5.446762 3.820798 3.382185 6 7 8 9 10 6 C 0.000000 7 H 1.099970 0.000000 8 H 1.096384 1.772662 0.000000 9 C 1.561914 2.174088 2.185342 0.000000 10 H 2.172729 2.522761 2.437384 1.099115 0.000000 11 H 2.181691 3.074580 2.549724 1.095657 1.775599 12 C 2.547235 2.730972 3.478746 1.511215 2.142543 13 H 2.883586 2.626219 3.834918 2.209019 2.533684 14 C 3.589199 3.921296 4.518078 2.523668 3.237350 15 H 4.476703 4.633898 5.468960 3.514775 4.147104 16 H 3.884165 4.467886 4.681197 2.784721 3.559802 11 12 13 14 15 11 H 0.000000 12 C 2.150745 0.000000 13 H 3.097658 1.090128 0.000000 14 C 2.655649 1.332163 2.097971 0.000000 15 H 3.738357 2.117474 2.446849 1.085354 0.000000 16 H 2.463107 2.113854 3.076207 1.086593 1.847136 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555452 -0.690745 0.177066 2 1 0 -2.972730 -1.691229 0.122005 3 1 0 -3.174444 0.065464 0.653060 4 6 0 -1.351452 -0.401897 -0.314091 5 1 0 -0.750103 -1.181472 -0.777274 6 6 0 -0.707575 0.963070 -0.257397 7 1 0 -0.542982 1.340341 -1.277450 8 1 0 -1.374594 1.667445 0.253482 9 6 0 0.669122 0.927265 0.479489 10 1 0 1.019566 1.961646 0.603175 11 1 0 0.530752 0.495144 1.476779 12 6 0 1.702217 0.138350 -0.291291 13 1 0 1.958186 0.539618 -1.272027 14 6 0 2.283256 -0.981933 0.135345 15 1 0 3.016247 -1.513129 -0.463443 16 1 0 2.049410 -1.408488 1.106967 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8966243 1.9129433 1.6409735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1880522024 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000338 0.000040 0.000014 Ang= -0.04 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=4784808. 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) = -233.336354652 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000161350 -0.000182695 0.000108745 2 1 0.000024199 -0.000007587 0.000007223 3 1 0.000010201 -0.000017855 0.000025026 4 6 -0.000198550 0.000166712 -0.000136182 5 1 -0.000004639 0.000022284 -0.000005023 6 6 0.000057786 -0.000064893 -0.000055257 7 1 0.000007018 0.000008234 0.000031056 8 1 -0.000022725 -0.000005460 0.000005898 9 6 0.000002511 0.000058392 0.000001456 10 1 -0.000029982 -0.000010075 0.000023964 11 1 0.000025695 0.000007343 -0.000015152 12 6 0.000000666 -0.000008717 -0.000008996 13 1 -0.000001974 0.000022858 0.000000999 14 6 -0.000029667 0.000007034 -0.000008124 15 1 0.000004597 -0.000017084 0.000014916 16 1 -0.000006484 0.000021510 0.000009451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198550 RMS 0.000061288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000318022 RMS 0.000042694 Search for a local minimum. Step number 21 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 11 13 14 16 15 17 18 19 20 21 DE= -4.50D-05 DEPred=-4.53D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.08D-02 DXNew= 2.5994D-01 1.5237D-01 Trust test= 9.94D-01 RLast= 5.08D-02 DXMaxT set to 1.55D-01 ITU= 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00222 0.00271 0.00280 0.01662 0.01946 Eigenvalues --- 0.02744 0.03195 0.03657 0.03819 0.04184 Eigenvalues --- 0.04424 0.05143 0.05361 0.08875 0.09175 Eigenvalues --- 0.12530 0.12712 0.14567 0.15149 0.15907 Eigenvalues --- 0.16018 0.16030 0.16042 0.18805 0.21264 Eigenvalues --- 0.21851 0.22731 0.27706 0.28284 0.29615 Eigenvalues --- 0.31092 0.36139 0.36844 0.37121 0.37217 Eigenvalues --- 0.37226 0.37229 0.37232 0.37237 0.37365 Eigenvalues --- 0.37856 0.54863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.12922621D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80100 0.02156 0.14665 0.00551 0.02529 Iteration 1 RMS(Cart)= 0.00111823 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05113 0.00000 0.00003 -0.00004 -0.00001 2.05112 R2 2.05414 0.00000 0.00004 -0.00006 -0.00002 2.05412 R3 2.51716 -0.00032 -0.00015 -0.00061 -0.00076 2.51640 R4 2.05616 0.00000 0.00002 -0.00003 -0.00001 2.05614 R5 2.85400 -0.00002 -0.00001 -0.00003 -0.00004 2.85397 R6 2.07864 0.00003 0.00000 0.00008 0.00008 2.07872 R7 2.07186 0.00002 0.00001 0.00004 0.00006 2.07192 R8 2.95159 -0.00009 0.00022 -0.00054 -0.00032 2.95127 R9 2.07703 0.00003 -0.00003 0.00014 0.00010 2.07713 R10 2.07049 0.00000 -0.00001 0.00000 -0.00001 2.07049 R11 2.85578 -0.00004 0.00000 -0.00012 -0.00012 2.85567 R12 2.06004 0.00000 -0.00002 0.00002 0.00001 2.06005 R13 2.51742 -0.00003 -0.00002 0.00010 0.00008 2.51750 R14 2.05102 0.00001 0.00003 -0.00001 0.00002 2.05104 R15 2.05336 -0.00001 0.00000 -0.00002 -0.00002 2.05334 A1 2.03146 0.00004 -0.00014 0.00037 0.00023 2.03169 A2 2.12783 -0.00001 0.00007 -0.00015 -0.00007 2.12775 A3 2.12389 -0.00003 0.00007 -0.00023 -0.00016 2.12374 A4 2.09573 -0.00001 -0.00003 -0.00003 -0.00006 2.09567 A5 2.17426 -0.00002 -0.00001 -0.00004 -0.00005 2.17421 A6 2.01296 0.00003 0.00003 0.00008 0.00011 2.01308 A7 1.91661 0.00001 0.00014 -0.00003 0.00011 1.91672 A8 1.91640 0.00000 0.00002 -0.00010 -0.00008 1.91631 A9 1.95279 0.00000 -0.00021 0.00026 0.00005 1.95283 A10 1.87842 0.00000 0.00007 -0.00013 -0.00006 1.87836 A11 1.88965 0.00000 0.00000 0.00008 0.00008 1.88974 A12 1.90830 -0.00001 -0.00001 -0.00009 -0.00009 1.90820 A13 1.88867 -0.00001 0.00001 -0.00001 -0.00001 1.88866 A14 1.90409 0.00001 -0.00007 0.00005 -0.00002 1.90407 A15 1.95400 -0.00001 -0.00019 0.00018 0.00000 1.95399 A16 1.88494 0.00001 0.00018 -0.00011 0.00007 1.88501 A17 1.90787 0.00002 0.00018 -0.00004 0.00014 1.90801 A18 1.92271 -0.00001 -0.00010 -0.00008 -0.00018 1.92253 A19 2.01221 0.00001 0.00002 -0.00008 -0.00005 2.01216 A20 2.18198 -0.00003 -0.00019 0.00013 -0.00005 2.18192 A21 2.08892 0.00002 0.00015 -0.00005 0.00011 2.08903 A22 2.12875 -0.00001 0.00010 -0.00013 -0.00002 2.12873 A23 2.12073 -0.00001 0.00000 -0.00008 -0.00007 2.12066 A24 2.03369 0.00002 -0.00012 0.00021 0.00010 2.03378 D1 -0.01246 0.00000 -0.00007 0.00023 0.00017 -0.01230 D2 -3.12989 -0.00001 -0.00033 0.00011 -0.00021 -3.13010 D3 3.13188 0.00001 0.00058 -0.00027 0.00031 3.13220 D4 0.01446 0.00000 0.00032 -0.00039 -0.00007 0.01439 D5 -2.05298 0.00001 0.00060 -0.00016 0.00044 -2.05253 D6 0.00915 0.00001 0.00078 -0.00040 0.00038 0.00953 D7 2.13139 0.00000 0.00064 -0.00041 0.00023 2.13162 D8 1.11175 0.00000 0.00035 -0.00027 0.00008 1.11184 D9 -3.10930 0.00000 0.00053 -0.00051 0.00002 -3.10928 D10 -0.98706 -0.00001 0.00039 -0.00052 -0.00013 -0.98719 D11 -3.01342 0.00001 0.00117 0.00066 0.00182 -3.01159 D12 -0.96670 0.00002 0.00135 0.00054 0.00189 -0.96481 D13 1.16607 0.00001 0.00105 0.00060 0.00166 1.16773 D14 1.15528 0.00000 0.00113 0.00048 0.00160 1.15688 D15 -3.08119 0.00001 0.00131 0.00036 0.00167 -3.07952 D16 -0.94842 -0.00001 0.00101 0.00042 0.00143 -0.94699 D17 -0.88652 0.00001 0.00105 0.00064 0.00168 -0.88484 D18 1.16019 0.00001 0.00123 0.00052 0.00175 1.16195 D19 -2.99022 0.00000 0.00093 0.00058 0.00152 -2.98871 D20 1.09293 0.00000 0.00064 -0.00072 -0.00008 1.09284 D21 -2.03528 0.00000 0.00068 -0.00057 0.00012 -2.03516 D22 -0.99957 0.00000 0.00063 -0.00079 -0.00017 -0.99974 D23 2.15541 0.00001 0.00067 -0.00064 0.00003 2.15544 D24 -3.06816 -0.00001 0.00035 -0.00059 -0.00023 -3.06840 D25 0.08682 0.00000 0.00040 -0.00043 -0.00003 0.08678 D26 3.13440 0.00001 0.00015 0.00009 0.00024 3.13464 D27 -0.01274 0.00001 0.00022 -0.00008 0.00014 -0.01261 D28 0.00674 0.00002 0.00020 0.00025 0.00045 0.00719 D29 -3.14040 0.00002 0.00027 0.00008 0.00035 -3.14006 Item Value Threshold Converged? Maximum Force 0.000318 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.003308 0.001800 NO RMS Displacement 0.001118 0.001200 YES Predicted change in Energy=-2.301938D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139622 -2.168640 -0.669878 2 1 0 -0.777373 -1.470443 -1.417813 3 1 0 -2.194777 -2.102191 -0.417324 4 6 0 -0.336118 -3.057582 -0.089033 5 1 0 0.714382 -3.107142 -0.368097 6 6 0 -0.778133 -4.064501 0.946151 7 1 0 -0.253501 -3.878758 1.894984 8 1 0 -1.852827 -3.956197 1.134365 9 6 0 -0.476748 -5.530106 0.498690 10 1 0 -0.938963 -6.213088 1.225371 11 1 0 -0.940975 -5.709500 -0.477409 12 6 0 1.007442 -5.805324 0.427803 13 1 0 1.542274 -5.721692 1.374031 14 6 0 1.674991 -6.116627 -0.682261 15 1 0 2.744961 -6.298702 -0.677384 16 1 0 1.171828 -6.206303 -1.641138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085407 0.000000 3 H 1.086991 1.846379 0.000000 4 C 1.331622 2.116453 2.115457 0.000000 5 H 2.099807 2.450719 3.078239 1.088064 0.000000 6 C 2.517244 3.509624 2.777878 1.510255 2.207121 7 H 3.207527 4.129049 3.503071 2.148832 2.579481 8 H 2.638052 3.721450 2.441722 2.145837 3.093356 9 C 3.620001 4.499358 3.942247 2.545303 2.835642 10 H 4.470995 5.431870 4.601629 3.471066 3.862589 11 H 3.551647 4.345196 3.819464 2.747609 3.086166 12 C 4.363515 5.038160 4.968062 3.101993 2.828344 13 H 4.898398 5.590015 5.502298 3.573009 3.249043 14 C 4.848588 5.304918 5.582203 3.708670 3.174661 15 H 5.669872 6.022222 6.486859 4.510439 3.795387 16 H 4.752776 5.126171 5.447521 3.820651 3.381522 6 7 8 9 10 6 C 0.000000 7 H 1.100010 0.000000 8 H 1.096413 1.772676 0.000000 9 C 1.561747 2.174034 2.185147 0.000000 10 H 2.172615 2.523358 2.436593 1.099169 0.000000 11 H 2.181528 3.074489 2.550169 1.095654 1.775687 12 C 2.547043 2.730248 3.478453 1.511154 2.142634 13 H 2.883340 2.625377 3.834204 2.208931 2.533793 14 C 3.588978 3.920374 4.518085 2.523615 3.237456 15 H 4.476573 4.632923 5.468950 3.514725 4.147180 16 H 3.883778 4.466899 4.681339 2.784584 3.559826 11 12 13 14 15 11 H 0.000000 12 C 2.150562 0.000000 13 H 3.097499 1.090132 0.000000 14 C 2.655371 1.332206 2.098076 0.000000 15 H 3.738084 2.117506 2.446977 1.085362 0.000000 16 H 2.462725 2.113841 3.076252 1.086582 1.847189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555849 -0.690078 0.176850 2 1 0 -2.973549 -1.690402 0.122175 3 1 0 -3.174655 0.066911 0.651821 4 6 0 -1.351772 -0.402274 -0.313644 5 1 0 -0.750673 -1.182478 -0.776077 6 6 0 -0.707392 0.962465 -0.257685 7 1 0 -0.542350 1.339121 -1.277936 8 1 0 -1.374371 1.667398 0.252540 9 6 0 0.668831 0.926741 0.479735 10 1 0 1.018700 1.961250 0.604459 11 1 0 0.530208 0.493641 1.476563 12 6 0 1.702577 0.138838 -0.291086 13 1 0 1.958729 0.540898 -1.271454 14 6 0 2.283787 -0.981595 0.135058 15 1 0 3.017455 -1.511966 -0.463648 16 1 0 2.049411 -1.408952 1.106189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9016905 1.9123860 1.6407775 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.1949020835 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+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= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Imperial\3rd Year\Computational Lab\Tutorial Diene\hexadiene_gauche3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 0.000027 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4784808. 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) = -233.336354814 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095276 0.000105669 -0.000075297 2 1 -0.000003331 0.000004698 -0.000002192 3 1 -0.000006303 0.000006432 0.000000259 4 6 0.000094978 -0.000104432 0.000075676 5 1 0.000009853 -0.000005478 0.000001249 6 6 0.000020243 -0.000030946 -0.000006280 7 1 -0.000002148 0.000007824 0.000006540 8 1 -0.000009841 0.000006372 0.000003424 9 6 -0.000010729 0.000003997 -0.000007241 10 1 -0.000001956 -0.000000864 -0.000003512 11 1 0.000000805 -0.000003912 -0.000007488 12 6 0.000045817 -0.000013555 -0.000040479 13 1 0.000006077 0.000004667 -0.000005817 14 6 -0.000042981 0.000014059 0.000051748 15 1 -0.000000559 -0.000002869 0.000006716 16 1 -0.000004646 0.000008340 0.000002693 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105669 RMS 0.000036125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175495 RMS 0.000024122 Search for a local minimum. Step number 22 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 11 13 14 16 15 17 18 19 20 21 22 DE= -1.63D-07 DEPred=-2.30D-07 R= 7.07D-01 Trust test= 7.07D-01 RLast= 5.23D-03 DXMaxT set to 1.55D-01 ITU= 0 1 -1 1 -1 0 -1 0 -1 1 0 -1 1 0 -1 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00222 0.00261 0.00279 0.01711 0.01933 Eigenvalues --- 0.02879 0.03194 0.03723 0.03955 0.04163 Eigenvalues --- 0.04518 0.05150 0.05341 0.08914 0.09165 Eigenvalues --- 0.12537 0.12711 0.14134 0.15253 0.15893 Eigenvalues --- 0.16015 0.16039 0.16138 0.19338 0.20984 Eigenvalues --- 0.21831 0.22746 0.27030 0.28385 0.29192 Eigenvalues --- 0.35522 0.36806 0.37085 0.37204 0.37220 Eigenvalues --- 0.37226 0.37229 0.37232 0.37370 0.37674 Eigenvalues --- 0.46372 0.61181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.67219202D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75982 0.22287 0.00261 0.01340 0.00131 Iteration 1 RMS(Cart)= 0.00034774 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05112 0.00000 0.00001 0.00000 0.00000 2.05113 R2 2.05412 0.00001 0.00001 0.00000 0.00001 2.05413 R3 2.51640 0.00018 0.00018 0.00016 0.00033 2.51673 R4 2.05614 0.00001 0.00000 0.00002 0.00002 2.05616 R5 2.85397 0.00000 0.00001 -0.00001 0.00000 2.85397 R6 2.07872 0.00001 -0.00002 0.00004 0.00002 2.07874 R7 2.07192 0.00001 -0.00001 0.00004 0.00003 2.07195 R8 2.95127 -0.00001 0.00010 -0.00018 -0.00008 2.95119 R9 2.07713 0.00000 -0.00003 0.00003 0.00001 2.07714 R10 2.07049 0.00001 0.00000 0.00001 0.00001 2.07050 R11 2.85567 0.00000 0.00003 -0.00005 -0.00002 2.85565 R12 2.06005 0.00000 0.00000 0.00000 0.00000 2.06005 R13 2.51750 -0.00008 -0.00001 -0.00021 -0.00022 2.51728 R14 2.05104 0.00000 0.00000 0.00000 0.00000 2.05104 R15 2.05334 0.00000 0.00000 0.00000 0.00000 2.05334 A1 2.03169 -0.00001 -0.00007 0.00008 0.00001 2.03170 A2 2.12775 0.00000 0.00002 -0.00002 0.00000 2.12776 A3 2.12374 0.00000 0.00004 -0.00006 -0.00001 2.12372 A4 2.09567 0.00000 0.00001 0.00000 0.00001 2.09568 A5 2.17421 0.00000 0.00001 -0.00002 -0.00001 2.17421 A6 2.01308 -0.00001 -0.00002 0.00002 -0.00001 2.01307 A7 1.91672 0.00000 -0.00002 0.00004 0.00002 1.91674 A8 1.91631 0.00000 0.00001 -0.00006 -0.00004 1.91627 A9 1.95283 -0.00001 -0.00002 -0.00001 -0.00003 1.95280 A10 1.87836 0.00000 0.00002 -0.00007 -0.00005 1.87831 A11 1.88974 0.00001 -0.00002 0.00010 0.00009 1.88982 A12 1.90820 0.00001 0.00003 -0.00001 0.00002 1.90822 A13 1.88866 0.00000 0.00000 0.00002 0.00002 1.88869 A14 1.90407 0.00001 0.00000 0.00003 0.00003 1.90410 A15 1.95399 -0.00001 0.00000 -0.00007 -0.00007 1.95392 A16 1.88501 0.00000 -0.00001 0.00002 0.00001 1.88502 A17 1.90801 0.00001 -0.00003 0.00008 0.00004 1.90805 A18 1.92253 0.00000 0.00003 -0.00007 -0.00004 1.92249 A19 2.01216 0.00002 0.00001 0.00010 0.00011 2.01226 A20 2.18192 -0.00003 0.00001 -0.00016 -0.00014 2.18178 A21 2.08903 0.00001 -0.00002 0.00006 0.00004 2.08906 A22 2.12873 0.00000 0.00001 -0.00003 -0.00002 2.12871 A23 2.12066 -0.00001 0.00002 -0.00006 -0.00005 2.12061 A24 2.03378 0.00001 -0.00003 0.00010 0.00007 2.03385 D1 -0.01230 0.00000 0.00002 0.00000 0.00002 -0.01227 D2 -3.13010 0.00000 0.00000 0.00010 0.00010 -3.13000 D3 3.13220 0.00000 0.00003 -0.00006 -0.00003 3.13216 D4 0.01439 0.00000 0.00001 0.00003 0.00005 0.01444 D5 -2.05253 0.00000 0.00000 0.00017 0.00017 -2.05236 D6 0.00953 0.00000 0.00002 0.00008 0.00010 0.00964 D7 2.13162 0.00000 0.00005 0.00003 0.00007 2.13170 D8 1.11184 0.00000 -0.00002 0.00027 0.00025 1.11209 D9 -3.10928 0.00000 0.00001 0.00017 0.00018 -3.10910 D10 -0.98719 0.00000 0.00003 0.00012 0.00015 -0.98704 D11 -3.01159 0.00000 -0.00034 0.00087 0.00053 -3.01106 D12 -0.96481 0.00000 -0.00034 0.00092 0.00058 -0.96422 D13 1.16773 0.00000 -0.00030 0.00081 0.00051 1.16824 D14 1.15688 0.00000 -0.00029 0.00076 0.00048 1.15736 D15 -3.07952 0.00000 -0.00029 0.00082 0.00052 -3.07900 D16 -0.94699 0.00000 -0.00025 0.00070 0.00045 -0.94654 D17 -0.88484 0.00000 -0.00032 0.00079 0.00047 -0.88437 D18 1.16195 0.00000 -0.00032 0.00084 0.00052 1.16247 D19 -2.98871 0.00000 -0.00028 0.00072 0.00045 -2.98826 D20 1.09284 0.00000 0.00000 -0.00032 -0.00032 1.09252 D21 -2.03516 0.00000 0.00003 -0.00022 -0.00019 -2.03535 D22 -0.99974 0.00000 0.00003 -0.00036 -0.00033 -1.00007 D23 2.15544 0.00000 0.00005 -0.00025 -0.00020 2.15524 D24 -3.06840 0.00000 0.00003 -0.00038 -0.00035 -3.06875 D25 0.08678 0.00000 0.00006 -0.00028 -0.00022 0.08656 D26 3.13464 0.00000 -0.00009 0.00021 0.00012 3.13476 D27 -0.01261 0.00000 -0.00005 0.00017 0.00012 -0.01249 D28 0.00719 0.00000 -0.00007 0.00032 0.00025 0.00744 D29 -3.14006 0.00001 -0.00003 0.00028 0.00025 -3.13981 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-4.702217D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0854 -DE/DX = 0.0 ! ! R2 R(1,3) 1.087 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3316 -DE/DX = 0.0002 ! ! R4 R(4,5) 1.0881 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5103 -DE/DX = 0.0 ! ! R6 R(6,7) 1.1 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0964 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5617 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0992 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0957 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5112 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3322 -DE/DX = -0.0001 ! ! R14 R(14,15) 1.0854 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0866 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.4073 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9113 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.6812 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.0731 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5733 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3408 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.8202 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7967 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.889 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.622 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.2739 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.3319 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.2124 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.0951 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.9557 -DE/DX = 0.0 ! ! A16 A(10,9,11) 108.0032 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3208 -DE/DX = 0.0 ! ! A18 A(11,9,12) 110.153 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.288 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0149 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6926 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.9673 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.5047 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.5272 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.7046 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.3417 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4617 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.8246 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -117.6015 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 0.5462 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 122.133 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 63.7035 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.1488 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.562 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -172.5515 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -55.2793 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 66.9057 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 66.2844 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -176.4434 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.2584 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.6975 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.5747 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.2402 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 62.6153 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -116.6062 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -57.2808 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 123.4976 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -175.8061 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 4.9724 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.6015 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.7222 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 0.4118 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -179.912 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139622 -2.168640 -0.669878 2 1 0 -0.777373 -1.470443 -1.417813 3 1 0 -2.194777 -2.102191 -0.417324 4 6 0 -0.336118 -3.057582 -0.089033 5 1 0 0.714382 -3.107142 -0.368097 6 6 0 -0.778133 -4.064501 0.946151 7 1 0 -0.253501 -3.878758 1.894984 8 1 0 -1.852827 -3.956197 1.134365 9 6 0 -0.476748 -5.530106 0.498690 10 1 0 -0.938963 -6.213088 1.225371 11 1 0 -0.940975 -5.709500 -0.477409 12 6 0 1.007442 -5.805324 0.427803 13 1 0 1.542274 -5.721692 1.374031 14 6 0 1.674991 -6.116627 -0.682261 15 1 0 2.744961 -6.298702 -0.677384 16 1 0 1.171828 -6.206303 -1.641138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085407 0.000000 3 H 1.086991 1.846379 0.000000 4 C 1.331622 2.116453 2.115457 0.000000 5 H 2.099807 2.450719 3.078239 1.088064 0.000000 6 C 2.517244 3.509624 2.777878 1.510255 2.207121 7 H 3.207527 4.129049 3.503071 2.148832 2.579481 8 H 2.638052 3.721450 2.441722 2.145837 3.093356 9 C 3.620001 4.499358 3.942247 2.545303 2.835642 10 H 4.470995 5.431870 4.601629 3.471066 3.862589 11 H 3.551647 4.345196 3.819464 2.747609 3.086166 12 C 4.363515 5.038160 4.968062 3.101993 2.828344 13 H 4.898398 5.590015 5.502298 3.573009 3.249043 14 C 4.848588 5.304918 5.582203 3.708670 3.174661 15 H 5.669872 6.022222 6.486859 4.510439 3.795387 16 H 4.752776 5.126171 5.447521 3.820651 3.381522 6 7 8 9 10 6 C 0.000000 7 H 1.100010 0.000000 8 H 1.096413 1.772676 0.000000 9 C 1.561747 2.174034 2.185147 0.000000 10 H 2.172615 2.523358 2.436593 1.099169 0.000000 11 H 2.181528 3.074489 2.550169 1.095654 1.775687 12 C 2.547043 2.730248 3.478453 1.511154 2.142634 13 H 2.883340 2.625377 3.834204 2.208931 2.533793 14 C 3.588978 3.920374 4.518085 2.523615 3.237456 15 H 4.476573 4.632923 5.468950 3.514725 4.147180 16 H 3.883778 4.466899 4.681339 2.784584 3.559826 11 12 13 14 15 11 H 0.000000 12 C 2.150562 0.000000 13 H 3.097499 1.090132 0.000000 14 C 2.655371 1.332206 2.098076 0.000000 15 H 3.738084 2.117506 2.446977 1.085362 0.000000 16 H 2.462725 2.113841 3.076252 1.086582 1.847189 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.555849 -0.690078 0.176850 2 1 0 -2.973549 -1.690402 0.122175 3 1 0 -3.174655 0.066911 0.651821 4 6 0 -1.351772 -0.402274 -0.313644 5 1 0 -0.750673 -1.182478 -0.776077 6 6 0 -0.707392 0.962465 -0.257685 7 1 0 -0.542350 1.339121 -1.277936 8 1 0 -1.374371 1.667398 0.252540 9 6 0 0.668831 0.926741 0.479735 10 1 0 1.018700 1.961250 0.604459 11 1 0 0.530208 0.493641 1.476563 12 6 0 1.702577 0.138838 -0.291086 13 1 0 1.958729 0.540898 -1.271454 14 6 0 2.283787 -0.981595 0.135058 15 1 0 3.017455 -1.511966 -0.463648 16 1 0 2.049411 -1.408952 1.106189 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9016905 1.9123860 1.6407775 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.12509 -10.12352 -10.12289 -10.11908 -10.11265 Alpha occ. eigenvalues -- -10.10824 -0.81195 -0.76914 -0.71372 -0.63196 Alpha occ. eigenvalues -- -0.55980 -0.54431 -0.47495 -0.46205 -0.43402 Alpha occ. eigenvalues -- -0.43157 -0.39286 -0.37034 -0.36258 -0.33546 Alpha occ. eigenvalues -- -0.32838 -0.26135 -0.24757 Alpha virt. eigenvalues -- 0.02214 0.03400 0.13603 0.14501 0.15104 Alpha virt. eigenvalues -- 0.15330 0.17305 0.19498 0.19832 0.20944 Alpha virt. eigenvalues -- 0.21255 0.22187 0.25319 0.32308 0.34131 Alpha virt. eigenvalues -- 0.41410 0.41884 0.65092 0.65277 0.71574 Alpha virt. eigenvalues -- 0.71916 0.72619 0.74033 0.75466 0.77400 Alpha virt. eigenvalues -- 0.81261 0.83124 0.83958 0.84937 0.87769 Alpha virt. eigenvalues -- 0.89799 0.91518 0.98883 1.01258 1.04399 Alpha virt. eigenvalues -- 1.04661 1.08035 1.08979 1.09380 1.12704 Alpha virt. eigenvalues -- 1.13769 1.27191 1.34072 1.37681 1.39917 Alpha virt. eigenvalues -- 1.46623 1.50003 1.73718 1.80707 2.04630 Alpha virt. eigenvalues -- 2.20246 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163670 0.379427 0.381693 0.569074 -0.043114 -0.074012 2 H 0.379427 0.515630 -0.030653 -0.044728 -0.004310 0.003647 3 H 0.381693 -0.030653 0.521577 -0.050438 0.003392 -0.005968 4 C 0.569074 -0.044728 -0.050438 5.152079 0.380379 0.303357 5 H -0.043114 -0.004310 0.003392 0.380379 0.510547 -0.049526 6 C -0.074012 0.003647 -0.005968 0.303357 -0.049526 5.412642 7 H 0.001027 -0.000095 0.000108 -0.044420 -0.000429 0.362410 8 H -0.001634 0.000028 0.005064 -0.045733 0.003237 0.369130 9 C 0.000804 -0.000082 0.000037 -0.076416 -0.002631 0.260119 10 H -0.000035 0.000001 -0.000003 0.004216 0.000056 -0.039931 11 H 0.001120 -0.000017 0.000042 -0.001242 0.000205 -0.039564 12 C 0.000148 0.000002 0.000001 -0.002539 0.006324 -0.078016 13 H 0.000001 0.000000 0.000000 -0.000051 0.000106 -0.000320 14 C 0.000058 0.000001 -0.000001 0.000249 0.002282 0.000518 15 H 0.000000 0.000000 0.000000 -0.000003 0.000044 -0.000084 16 H 0.000001 0.000000 0.000000 0.000062 0.000086 0.000058 7 8 9 10 11 12 1 C 0.001027 -0.001634 0.000804 -0.000035 0.001120 0.000148 2 H -0.000095 0.000028 -0.000082 0.000001 -0.000017 0.000002 3 H 0.000108 0.005064 0.000037 -0.000003 0.000042 0.000001 4 C -0.044420 -0.045733 -0.076416 0.004216 -0.001242 -0.002539 5 H -0.000429 0.003237 -0.002631 0.000056 0.000205 0.006324 6 C 0.362410 0.369130 0.260119 -0.039931 -0.039564 -0.078016 7 H 0.552495 -0.027117 -0.046798 -0.000939 0.003829 -0.002841 8 H -0.027117 0.535642 -0.033515 -0.002243 -0.001068 0.003635 9 C -0.046798 -0.033515 5.404467 0.361064 0.368779 0.307478 10 H -0.000939 -0.002243 0.361064 0.545111 -0.026099 -0.042934 11 H 0.003829 -0.001068 0.368779 -0.026099 0.531715 -0.044820 12 C -0.002841 0.003635 0.307478 -0.042934 -0.044820 5.150475 13 H 0.003400 -0.000033 -0.049344 -0.001281 0.003235 0.381899 14 C 0.000114 -0.000058 -0.072610 0.001630 -0.001884 0.565336 15 H 0.000002 0.000001 0.003563 -0.000091 0.000032 -0.044157 16 H 0.000012 -0.000002 -0.005858 0.000076 0.004766 -0.050170 13 14 15 16 1 C 0.000001 0.000058 0.000000 0.000001 2 H 0.000000 0.000001 0.000000 0.000000 3 H 0.000000 -0.000001 0.000000 0.000000 4 C -0.000051 0.000249 -0.000003 0.000062 5 H 0.000106 0.002282 0.000044 0.000086 6 C -0.000320 0.000518 -0.000084 0.000058 7 H 0.003400 0.000114 0.000002 0.000012 8 H -0.000033 -0.000058 0.000001 -0.000002 9 C -0.049344 -0.072610 0.003563 -0.005858 10 H -0.001281 0.001630 -0.000091 0.000076 11 H 0.003235 -0.001884 0.000032 0.004766 12 C 0.381899 0.565336 -0.044157 -0.050170 13 H 0.528722 -0.045629 -0.004596 0.003538 14 C -0.045629 5.164881 0.378270 0.382148 15 H -0.004596 0.378270 0.514286 -0.029979 16 H 0.003538 0.382148 -0.029979 0.513543 Mulliken charges: 1 1 C -0.378229 2 H 0.181149 3 H 0.175149 4 C -0.143846 5 H 0.193353 6 C -0.424461 7 H 0.199242 8 H 0.194665 9 C -0.419058 10 H 0.201404 11 H 0.200972 12 C -0.149820 13 H 0.180353 14 C -0.375305 15 H 0.182714 16 H 0.181718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021931 4 C 0.049507 6 C -0.030554 9 C -0.016682 12 C 0.030533 14 C -0.010873 Electronic spatial extent (au): = 778.3666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1592 Y= 0.3178 Z= -0.0511 Tot= 0.3591 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2993 YY= -36.7779 ZZ= -38.5639 XY= -0.8272 XZ= -1.9202 YZ= -0.1481 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0856 YY= 1.4358 ZZ= -0.3502 XY= -0.8272 XZ= -1.9202 YZ= -0.1481 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.3816 YYY= -0.2876 ZZZ= -0.0587 XYY= -0.1903 XXY= -4.6442 XXZ= 0.7825 XZZ= 3.8756 YZZ= 0.8206 YYZ= 0.1020 XYZ= -1.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -763.9769 YYYY= -214.0662 ZZZZ= -89.4195 XXXY= -10.5242 XXXZ= -28.0166 YYYX= 3.0954 YYYZ= 1.3804 ZZZX= -1.9837 ZZZY= -2.8241 XXYY= -148.5707 XXZZ= -145.0309 YYZZ= -51.0670 XXYZ= 1.5541 YYXZ= 0.0741 ZZXY= -3.2565 N-N= 2.161949020835D+02 E-N=-9.715327763854D+02 KE= 2.311813734889D+02 1|1| IMPERIAL COLLEGE-CHWS-290|FOpt|RB3LYP|3-21G|C6H10|JP1713|17-Jan-2 016|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||Ti tle Card Required||0,1|C,-1.1396218833,-2.1686395169,-0.6698776369|H,- 0.7773734522,-1.4704433806,-1.4178131565|H,-2.1947765943,-2.1021906866 ,-0.4173235831|C,-0.3361180738,-3.0575822427,-0.0890333229|H,0.7143820 005,-3.1071421334,-0.3680968965|C,-0.7781326648,-4.0645010043,0.946151 3441|H,-0.2535010279,-3.8787584236,1.8949836995|H,-1.8528269144,-3.956 1972028,1.1343651707|C,-0.4767476313,-5.530106061,0.4986900484|H,-0.93 89634773,-6.213087841,1.2253711488|H,-0.9409749039,-5.7094999492,-0.47 74088709|C,1.0074415606,-5.8053244202,0.4278027652|H,1.5422739338,-5.7 216916714,1.3740307593|C,1.6749908552,-6.1166274871,-0.6822609452|H,2. 7449606676,-6.2987018946,-0.6773839024|H,1.1718276254,-6.2063034646,-1 .6411383814||Version=EM64W-G09RevD.01|State=1-A|HF=-233.3363548|RMSD=9 .533e-009|RMSF=3.612e-005|Dipole=-0.0226142,-0.0842356,0.1111658|Quadr upole=1.2574048,-1.9189579,0.6615531,-0.1569424,-0.2736669,-0.6384981| PG=C01 [X(C6H10)]||@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 4 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 17 14:45:25 2016.