Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11460. 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 04-Dec-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\ male 631.chk Default route: MaxDisk=10GB ---------------------------------------------------- # opt freq b3lyp/6-31g(d) geom=(connectivity) genchk ---------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 0. -0.95676 0.00002 C 0.67426 1.30073 -0.00013 C -0.67426 1.30073 -0.00012 H 1.38068 2.13166 0.0006 H -1.38068 2.13166 0.0006 C -1.13678 -0.12357 -0.00006 C 1.13678 -0.12357 -0.00005 O -2.22333 -0.67094 0.00005 O 2.22333 -0.67094 0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4094 estimate D2E/DX2 ! ! R2 R(1,7) 1.4094 estimate D2E/DX2 ! ! R3 R(2,3) 1.3485 estimate D2E/DX2 ! ! R4 R(2,4) 1.0906 estimate D2E/DX2 ! ! R5 R(2,7) 1.4975 estimate D2E/DX2 ! ! R6 R(3,5) 1.0906 estimate D2E/DX2 ! ! R7 R(3,6) 1.4975 estimate D2E/DX2 ! ! R8 R(6,8) 1.2166 estimate D2E/DX2 ! ! R9 R(7,9) 1.2166 estimate D2E/DX2 ! ! A1 A(6,1,7) 107.5213 estimate D2E/DX2 ! ! A2 A(3,2,4) 130.3696 estimate D2E/DX2 ! ! A3 A(3,2,7) 107.9902 estimate D2E/DX2 ! ! A4 A(4,2,7) 121.6402 estimate D2E/DX2 ! ! A5 A(2,3,5) 130.3696 estimate D2E/DX2 ! ! A6 A(2,3,6) 107.9902 estimate D2E/DX2 ! ! A7 A(5,3,6) 121.6402 estimate D2E/DX2 ! ! A8 A(1,6,3) 108.2492 estimate D2E/DX2 ! ! A9 A(1,6,8) 117.0232 estimate D2E/DX2 ! ! A10 A(3,6,8) 134.7277 estimate D2E/DX2 ! ! A11 A(1,7,2) 108.2492 estimate D2E/DX2 ! ! A12 A(1,7,9) 117.0232 estimate D2E/DX2 ! ! A13 A(2,7,9) 134.7277 estimate D2E/DX2 ! ! D1 D(7,1,6,3) -0.0024 estimate D2E/DX2 ! ! D2 D(7,1,6,8) -179.9967 estimate D2E/DX2 ! ! D3 D(6,1,7,2) 0.0021 estimate D2E/DX2 ! ! D4 D(6,1,7,9) 179.9979 estimate D2E/DX2 ! ! D5 D(4,2,3,5) 0.0002 estimate D2E/DX2 ! ! D6 D(4,2,3,6) -179.947 estimate D2E/DX2 ! ! D7 D(7,2,3,5) 179.9466 estimate D2E/DX2 ! ! D8 D(7,2,3,6) -0.0006 estimate D2E/DX2 ! ! D9 D(3,2,7,1) -0.0009 estimate D2E/DX2 ! ! D10 D(3,2,7,9) -179.9957 estimate D2E/DX2 ! ! D11 D(4,2,7,1) 179.9512 estimate D2E/DX2 ! ! D12 D(4,2,7,9) -0.0436 estimate D2E/DX2 ! ! D13 D(2,3,6,1) 0.0019 estimate D2E/DX2 ! ! D14 D(2,3,6,8) 179.9947 estimate D2E/DX2 ! ! D15 D(5,3,6,1) -179.9509 estimate D2E/DX2 ! ! D16 D(5,3,6,8) 0.042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.956765 0.000022 2 6 0 0.674264 1.300725 -0.000127 3 6 0 -0.674264 1.300725 -0.000125 4 1 0 1.380683 2.131657 0.000601 5 1 0 -1.380683 2.131657 0.000604 6 6 0 -1.136776 -0.123571 -0.000058 7 6 0 1.136776 -0.123571 -0.000048 8 8 0 -2.223326 -0.670940 0.000049 9 8 0 2.223326 -0.670940 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.356033 0.000000 3 C 2.356033 1.348527 0.000000 4 H 3.382992 1.090632 2.216586 0.000000 5 H 3.382992 2.216586 1.090632 2.761366 0.000000 6 C 1.409422 2.304015 1.497511 3.379890 2.268380 7 C 1.409422 1.497511 2.304015 2.268380 3.379890 8 O 2.241623 3.504781 2.507401 4.565461 2.926534 9 O 2.241623 2.507401 3.504781 2.926534 4.565461 6 7 8 9 6 C 0.000000 7 C 2.273551 0.000000 8 O 1.216637 3.404394 0.000000 9 O 3.404394 1.216637 4.446652 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.956765 0.000022 2 6 0 -0.674264 -1.300725 -0.000127 3 6 0 0.674264 -1.300725 -0.000125 4 1 0 -1.380683 -2.131657 0.000601 5 1 0 1.380683 -2.131657 0.000604 6 6 0 1.136776 0.123571 -0.000058 7 6 0 -1.136776 0.123571 -0.000048 8 8 0 2.223326 0.670940 0.000049 9 8 0 -2.223326 0.670940 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3978907 2.4785726 1.7864814 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 272.1646936649 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.13D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.283508333 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0095 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22160 -19.17904 -19.17904 -10.35571 -10.35569 Alpha occ. eigenvalues -- -10.27088 -10.27009 -1.14169 -1.07746 -1.03435 Alpha occ. eigenvalues -- -0.86129 -0.71015 -0.63318 -0.60749 -0.52701 Alpha occ. eigenvalues -- -0.49982 -0.48764 -0.46854 -0.45017 -0.41822 Alpha occ. eigenvalues -- -0.41618 -0.34316 -0.32923 -0.32770 -0.29356 Alpha virt. eigenvalues -- -0.12491 0.01529 0.04577 0.08129 0.11235 Alpha virt. eigenvalues -- 0.13653 0.16535 0.21075 0.27054 0.27662 Alpha virt. eigenvalues -- 0.37367 0.38424 0.46725 0.47490 0.49454 Alpha virt. eigenvalues -- 0.55474 0.55625 0.57499 0.59445 0.61159 Alpha virt. eigenvalues -- 0.63657 0.63943 0.74949 0.76734 0.78742 Alpha virt. eigenvalues -- 0.79799 0.84872 0.89527 0.93450 0.95446 Alpha virt. eigenvalues -- 0.96862 0.97736 1.00988 1.02166 1.05808 Alpha virt. eigenvalues -- 1.11557 1.12715 1.29115 1.31605 1.32731 Alpha virt. eigenvalues -- 1.33720 1.40513 1.46296 1.46999 1.48049 Alpha virt. eigenvalues -- 1.57633 1.71714 1.73379 1.73845 1.75907 Alpha virt. eigenvalues -- 1.78633 1.78676 1.78684 1.79302 1.87549 Alpha virt. eigenvalues -- 1.94268 1.94800 2.01869 2.03623 2.06937 Alpha virt. eigenvalues -- 2.22665 2.23966 2.24247 2.26537 2.46228 Alpha virt. eigenvalues -- 2.47368 2.58594 2.60606 2.60872 2.62784 Alpha virt. eigenvalues -- 2.70756 2.73122 2.87609 2.94719 2.98571 Alpha virt. eigenvalues -- 3.09426 3.17105 3.92841 3.96668 4.05642 Alpha virt. eigenvalues -- 4.20287 4.30807 4.41334 4.77887 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.318280 -0.089488 -0.089488 0.002261 0.002261 0.227772 2 C -0.089488 5.191856 0.485670 0.355665 -0.028597 -0.026071 3 C -0.089488 0.485670 5.191856 -0.028597 0.355665 0.320066 4 H 0.002261 0.355665 -0.028597 0.494440 -0.001656 0.003781 5 H 0.002261 -0.028597 0.355665 -0.001656 0.494440 -0.026610 6 C 0.227772 -0.026071 0.320066 0.003781 -0.026610 4.342977 7 C 0.227772 0.320066 -0.026071 -0.026610 0.003781 -0.035100 8 O -0.075879 0.003101 -0.060757 -0.000025 0.000202 0.597152 9 O -0.075879 -0.060757 0.003101 0.000202 -0.000025 0.000423 7 8 9 1 O 0.227772 -0.075879 -0.075879 2 C 0.320066 0.003101 -0.060757 3 C -0.026071 -0.060757 0.003101 4 H -0.026610 -0.000025 0.000202 5 H 0.003781 0.000202 -0.000025 6 C -0.035100 0.597152 0.000423 7 C 4.342977 0.000423 0.597152 8 O 0.000423 7.956717 -0.000037 9 O 0.597152 -0.000037 7.956717 Mulliken charges: 1 1 O -0.447610 2 C -0.151445 3 C -0.151445 4 H 0.200539 5 H 0.200539 6 C 0.595609 7 C 0.595609 8 O -0.420897 9 O -0.420897 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.447610 2 C 0.049094 3 C 0.049094 6 C 0.595609 7 C 0.595609 8 O -0.420897 9 O -0.420897 Electronic spatial extent (au): = 617.0041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.6473 Z= 0.0006 Tot= 4.6473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.7483 YY= -35.5441 ZZ= -36.8898 XY= 0.0000 XZ= 0.0000 YZ= -0.0028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.0209 YY= 4.1833 ZZ= 2.8376 XY= 0.0000 XZ= 0.0000 YZ= -0.0028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -5.1926 ZZZ= 0.0016 XYY= 0.0000 XXY= -12.4866 XXZ= 0.0018 XZZ= 0.0000 YZZ= 4.4189 YYZ= 0.0060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -542.8516 YYYY= -209.1073 ZZZZ= -31.3621 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0153 ZZZX= 0.0000 ZZZY= -0.0022 XXYY= -109.2551 XXZZ= -80.5706 YYZZ= -45.7850 XXYZ= -0.0072 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.721646936649D+02 E-N=-1.431754200021D+03 KE= 3.757201208021D+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 8 -0.000000034 0.032158398 -0.000015707 2 6 -0.002579495 -0.003113079 0.000045564 3 6 0.002579506 -0.003113134 0.000043609 4 1 -0.005091205 -0.003380095 -0.000030703 5 1 0.005091213 -0.003380103 -0.000030888 6 6 -0.013953704 -0.040027691 -0.000000513 7 6 0.013953640 -0.040027585 -0.000005417 8 8 0.017602887 0.030441680 -0.000003920 9 8 -0.017602808 0.030441609 -0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.040027691 RMS 0.016339558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029416555 RMS 0.010747504 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00946 0.00981 0.01239 0.01609 0.01797 Eigenvalues --- 0.02190 0.16000 0.16000 0.22738 0.24750 Eigenvalues --- 0.25000 0.25000 0.31118 0.32460 0.34740 Eigenvalues --- 0.34740 0.41721 0.42968 0.53399 0.96889 Eigenvalues --- 0.96889 RFO step: Lambda=-1.12233919D-02 EMin= 9.46219444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04492528 RMS(Int)= 0.00187106 Iteration 2 RMS(Cart)= 0.00197872 RMS(Int)= 0.00000699 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000691 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66342 -0.00774 0.00000 -0.01648 -0.01648 2.64694 R2 2.66342 -0.00774 0.00000 -0.01648 -0.01648 2.64694 R3 2.54835 -0.01351 0.00000 -0.02456 -0.02456 2.52378 R4 2.06099 -0.00587 0.00000 -0.01638 -0.01638 2.04462 R5 2.82988 -0.00798 0.00000 -0.02396 -0.02396 2.80593 R6 2.06099 -0.00587 0.00000 -0.01638 -0.01638 2.04462 R7 2.82988 -0.00798 0.00000 -0.02396 -0.02396 2.80593 R8 2.29911 -0.02942 0.00000 -0.03001 -0.03001 2.26910 R9 2.29911 -0.02942 0.00000 -0.03001 -0.03001 2.26910 A1 1.87660 0.00648 0.00000 0.02705 0.02707 1.90367 A2 2.27538 -0.00324 0.00000 -0.01531 -0.01531 2.26007 A3 1.88478 0.00300 0.00000 0.01028 0.01027 1.89506 A4 2.12302 0.00024 0.00000 0.00503 0.00503 2.12805 A5 2.27538 -0.00324 0.00000 -0.01531 -0.01531 2.26007 A6 1.88478 0.00300 0.00000 0.01028 0.01027 1.89506 A7 2.12302 0.00024 0.00000 0.00503 0.00503 2.12805 A8 1.88930 -0.00624 0.00000 -0.02381 -0.02381 1.86550 A9 2.04244 0.02527 0.00000 0.09669 0.09669 2.13913 A10 2.35144 -0.01903 0.00000 -0.07288 -0.07288 2.27856 A11 1.88930 -0.00624 0.00000 -0.02381 -0.02381 1.86550 A12 2.04244 0.02527 0.00000 0.09669 0.09669 2.13913 A13 2.35144 -0.01903 0.00000 -0.07288 -0.07288 2.27856 D1 -0.00004 0.00000 0.00000 0.00010 0.00011 0.00007 D2 -3.14154 0.00000 0.00000 -0.00013 -0.00015 3.14150 D3 0.00004 0.00000 0.00000 -0.00009 -0.00010 -0.00006 D4 3.14156 0.00000 0.00000 0.00009 0.00010 -3.14153 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14067 -0.00002 0.00000 -0.00065 -0.00064 -3.14131 D7 3.14066 0.00002 0.00000 0.00067 0.00066 3.14132 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00003 D10 -3.14152 -0.00001 0.00000 -0.00019 -0.00019 3.14148 D11 3.14074 0.00002 0.00000 0.00063 0.00063 3.14137 D12 -0.00076 0.00001 0.00000 0.00040 0.00040 -0.00036 D13 0.00003 0.00000 0.00000 -0.00008 -0.00008 -0.00005 D14 3.14150 0.00001 0.00000 0.00023 0.00022 -3.14147 D15 -3.14074 -0.00002 0.00000 -0.00065 -0.00065 -3.14139 D16 0.00073 -0.00001 0.00000 -0.00034 -0.00035 0.00038 Item Value Threshold Converged? Maximum Force 0.029417 0.000450 NO RMS Force 0.010748 0.000300 NO Maximum Displacement 0.152312 0.001800 NO RMS Displacement 0.044513 0.001200 NO Predicted change in Energy=-5.816793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.953728 -0.000039 2 6 0 0.667765 1.266395 0.000126 3 6 0 -0.667765 1.266395 0.000123 4 1 0 1.355873 2.101354 0.000403 5 1 0 -1.355873 2.101354 0.000394 6 6 0 -1.140846 -0.141056 0.000061 7 6 0 1.140846 -0.141056 0.000048 8 8 0 -2.254378 -0.590340 -0.000076 9 8 0 2.254378 -0.590340 -0.000076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.318374 0.000000 3 C 2.318374 1.335529 0.000000 4 H 3.342442 1.081966 2.189124 0.000000 5 H 3.342442 2.189124 1.081965 2.711746 0.000000 6 C 1.400702 2.291722 1.484832 3.355892 2.252697 7 C 1.400701 1.484832 2.291722 2.252697 3.355892 8 O 2.283478 3.462136 2.442296 4.503236 2.837698 9 O 2.283478 2.442296 3.462136 2.837698 4.503236 6 7 8 9 6 C 0.000000 7 C 2.281691 0.000000 8 O 1.200754 3.424821 0.000000 9 O 3.424821 1.200754 4.508757 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.966358 -0.000067 2 6 0 -0.667765 -1.253765 0.000098 3 6 0 0.667765 -1.253765 0.000095 4 1 0 -1.355873 -2.088724 0.000375 5 1 0 1.355873 -2.088724 0.000366 6 6 0 1.140846 0.153686 0.000032 7 6 0 -1.140846 0.153687 0.000019 8 8 0 2.254378 0.602970 -0.000104 9 8 0 -2.254378 0.602970 -0.000104 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8777723 2.4270991 1.7940103 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 273.9415977742 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.16D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000054 0.000000 0.000000 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289300716 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0089 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 8 -0.000000019 -0.000184413 0.000008631 2 6 0.001657927 0.003677145 0.000018709 3 6 -0.001657931 0.003677139 0.000020813 4 1 -0.000046762 0.000472974 -0.000009256 5 1 0.000046761 0.000472978 -0.000008744 6 6 0.001877822 -0.007250398 -0.000027062 7 6 -0.001877801 -0.007250361 -0.000021263 8 8 0.005388953 0.003192476 0.000010082 9 8 -0.005388951 0.003192460 0.000008091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007250398 RMS 0.002878284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006192028 RMS 0.002279387 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.79D-03 DEPred=-5.82D-03 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7358D-01 Trust test= 9.96D-01 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00982 0.01015 0.01235 0.01623 0.01781 Eigenvalues --- 0.02174 0.15956 0.16000 0.22143 0.22723 Eigenvalues --- 0.25000 0.28179 0.31131 0.34157 0.34740 Eigenvalues --- 0.35551 0.41301 0.43006 0.52997 0.91506 Eigenvalues --- 0.96889 RFO step: Lambda=-5.14349007D-04 EMin= 9.82010372D-03 Quartic linear search produced a step of 0.02895. Iteration 1 RMS(Cart)= 0.00763699 RMS(Int)= 0.00002990 Iteration 2 RMS(Cart)= 0.00003338 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64694 -0.00382 -0.00048 -0.00977 -0.01026 2.63668 R2 2.64694 -0.00382 -0.00048 -0.00977 -0.01026 2.63668 R3 2.52378 -0.00089 -0.00071 -0.00152 -0.00222 2.52157 R4 2.04462 0.00034 -0.00047 0.00072 0.00024 2.04486 R5 2.80593 0.00314 -0.00069 0.00978 0.00909 2.81501 R6 2.04462 0.00034 -0.00047 0.00072 0.00024 2.04486 R7 2.80593 0.00314 -0.00069 0.00978 0.00909 2.81501 R8 2.26910 -0.00619 -0.00087 -0.00710 -0.00797 2.26113 R9 2.26910 -0.00619 -0.00087 -0.00710 -0.00797 2.26113 A1 1.90367 -0.00298 0.00078 -0.01390 -0.01314 1.89053 A2 2.26007 0.00078 -0.00044 0.00158 0.00113 2.26120 A3 1.89506 -0.00224 0.00030 -0.00789 -0.00757 1.88748 A4 2.12805 0.00146 0.00015 0.00631 0.00644 2.13450 A5 2.26007 0.00078 -0.00044 0.00158 0.00113 2.26120 A6 1.89506 -0.00224 0.00030 -0.00789 -0.00757 1.88748 A7 2.12805 0.00146 0.00015 0.00631 0.00644 2.13450 A8 1.86550 0.00373 -0.00069 0.01484 0.01414 1.87964 A9 2.13913 -0.00079 0.00280 -0.00165 0.00116 2.14029 A10 2.27856 -0.00294 -0.00211 -0.01319 -0.01530 2.26326 A11 1.86550 0.00373 -0.00069 0.01484 0.01414 1.87964 A12 2.13913 -0.00079 0.00280 -0.00165 0.00116 2.14029 A13 2.27856 -0.00294 -0.00211 -0.01319 -0.01530 2.26326 D1 0.00007 -0.00001 0.00000 -0.00047 -0.00047 -0.00040 D2 3.14150 0.00000 0.00000 0.00033 0.00033 -3.14136 D3 -0.00006 0.00001 0.00000 0.00044 0.00044 0.00038 D4 -3.14153 0.00000 0.00000 -0.00021 -0.00021 3.14145 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -3.14131 -0.00001 -0.00002 -0.00032 -0.00034 3.14154 D7 3.14132 0.00000 0.00002 0.00027 0.00029 -3.14157 D8 0.00001 0.00000 0.00000 -0.00005 -0.00005 -0.00004 D9 0.00003 0.00000 0.00000 -0.00024 -0.00024 -0.00021 D10 3.14148 0.00000 -0.00001 0.00048 0.00047 -3.14123 D11 3.14137 0.00000 0.00002 0.00001 0.00003 3.14140 D12 -0.00036 0.00001 0.00001 0.00073 0.00074 0.00038 D13 -0.00005 0.00000 0.00000 0.00032 0.00032 0.00027 D14 -3.14147 0.00000 0.00001 -0.00056 -0.00055 3.14117 D15 -3.14139 0.00000 -0.00002 0.00003 0.00001 -3.14138 D16 0.00038 -0.00001 -0.00001 -0.00085 -0.00086 -0.00048 Item Value Threshold Converged? Maximum Force 0.006192 0.000450 NO RMS Force 0.002279 0.000300 NO Maximum Displacement 0.019365 0.001800 NO RMS Displacement 0.007648 0.001200 NO Predicted change in Energy=-2.623013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.963261 -0.000053 2 6 0 0.667178 1.269273 0.000197 3 6 0 -0.667178 1.269273 0.000203 4 1 0 1.356313 2.103552 0.000377 5 1 0 -1.356313 2.103552 0.000387 6 6 0 -1.131082 -0.146292 -0.000183 7 6 0 1.131082 -0.146292 -0.000142 8 8 0 -2.244131 -0.585414 0.000095 9 8 0 2.244131 -0.585414 0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.330093 0.000000 3 C 2.330093 1.334357 0.000000 4 H 3.353346 1.082095 2.188730 0.000000 5 H 3.353346 2.188730 1.082095 2.712625 0.000000 6 C 1.395273 2.288572 1.489641 3.353943 2.261090 7 C 1.395273 1.489641 2.288572 2.261090 3.353943 8 O 2.275718 3.451896 2.434469 4.493744 2.831742 9 O 2.275718 2.434469 3.451896 2.831742 4.493744 6 7 8 9 6 C 0.000000 7 C 2.262164 0.000000 8 O 1.196539 3.403658 0.000000 9 O 3.403658 1.196539 4.488261 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.975465 -0.000097 2 6 0 -0.667178 -1.257069 0.000153 3 6 0 0.667178 -1.257069 0.000159 4 1 0 -1.356313 -2.091349 0.000332 5 1 0 1.356313 -2.091349 0.000343 6 6 0 1.131082 0.158495 -0.000227 7 6 0 -1.131082 0.158495 -0.000186 8 8 0 2.244131 0.597617 0.000051 9 8 0 -2.244131 0.597617 0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8466463 2.4509161 1.8048339 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.4766882595 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289521749 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0087 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 8 -0.000000003 0.002403625 -0.000049303 2 6 0.000548117 0.000633774 -0.000022695 3 6 -0.000548121 0.000633783 -0.000029924 4 1 0.000445189 -0.000240391 0.000002992 5 1 -0.000445189 -0.000240390 0.000001893 6 6 0.001090493 -0.000765658 0.000084287 7 6 -0.001090461 -0.000765644 0.000065833 8 8 -0.002172521 -0.000829550 -0.000029767 9 8 0.002172497 -0.000829549 -0.000023316 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403625 RMS 0.000904248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002325363 RMS 0.000749725 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-04 DEPred=-2.62D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 4.19D-02 DXNew= 8.4853D-01 1.2565D-01 Trust test= 8.43D-01 RLast= 4.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00987 0.01019 0.01231 0.01611 0.01780 Eigenvalues --- 0.02170 0.16000 0.16136 0.21810 0.22731 Eigenvalues --- 0.25000 0.30303 0.31106 0.33760 0.34740 Eigenvalues --- 0.35309 0.39532 0.42978 0.54618 0.96889 Eigenvalues --- 1.02033 RFO step: Lambda=-2.61441752D-05 EMin= 9.86994209D-03 Quartic linear search produced a step of -0.13638. Iteration 1 RMS(Cart)= 0.00210625 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000303 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63668 -0.00045 0.00140 -0.00281 -0.00140 2.63528 R2 2.63668 -0.00045 0.00140 -0.00281 -0.00140 2.63528 R3 2.52157 0.00176 0.00030 0.00259 0.00289 2.52446 R4 2.04486 0.00010 -0.00003 0.00034 0.00031 2.04517 R5 2.81501 0.00061 -0.00124 0.00340 0.00216 2.81717 R6 2.04486 0.00010 -0.00003 0.00034 0.00031 2.04517 R7 2.81501 0.00061 -0.00124 0.00340 0.00216 2.81717 R8 2.26113 0.00233 0.00109 0.00076 0.00185 2.26298 R9 2.26113 0.00233 0.00109 0.00076 0.00185 2.26298 A1 1.89053 0.00175 0.00179 0.00280 0.00459 1.89513 A2 2.26120 0.00052 -0.00015 0.00274 0.00259 2.26380 A3 1.88748 -0.00003 0.00103 -0.00092 0.00011 1.88759 A4 2.13450 -0.00049 -0.00088 -0.00182 -0.00270 2.13180 A5 2.26120 0.00052 -0.00015 0.00274 0.00259 2.26380 A6 1.88748 -0.00003 0.00103 -0.00092 0.00011 1.88759 A7 2.13450 -0.00049 -0.00088 -0.00182 -0.00270 2.13180 A8 1.87964 -0.00085 -0.00193 -0.00047 -0.00240 1.87724 A9 2.14029 0.00045 -0.00016 0.00153 0.00137 2.14165 A10 2.26326 0.00039 0.00209 -0.00105 0.00103 2.26429 A11 1.87964 -0.00085 -0.00193 -0.00047 -0.00240 1.87724 A12 2.14029 0.00045 -0.00016 0.00153 0.00137 2.14165 A13 2.26326 0.00039 0.00209 -0.00105 0.00104 2.26429 D1 -0.00040 0.00002 0.00006 0.00170 0.00177 0.00137 D2 -3.14136 -0.00001 -0.00004 -0.00094 -0.00099 3.14084 D3 0.00038 -0.00002 -0.00006 -0.00163 -0.00169 -0.00131 D4 3.14145 0.00001 0.00003 0.00063 0.00065 -3.14108 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14154 0.00000 0.00005 -0.00005 0.00000 3.14154 D7 -3.14157 0.00000 -0.00004 0.00016 0.00013 -3.14145 D8 -0.00004 0.00000 0.00001 0.00012 0.00013 0.00009 D9 -0.00021 0.00001 0.00003 0.00092 0.00095 0.00074 D10 -3.14123 -0.00002 -0.00006 -0.00154 -0.00161 3.14035 D11 3.14140 0.00001 0.00000 0.00108 0.00107 -3.14071 D12 0.00038 -0.00002 -0.00010 -0.00139 -0.00149 -0.00111 D13 0.00027 -0.00002 -0.00004 -0.00113 -0.00117 -0.00090 D14 3.14117 0.00002 0.00008 0.00177 0.00184 -3.14018 D15 -3.14138 -0.00002 0.00000 -0.00117 -0.00117 3.14064 D16 -0.00048 0.00002 0.00012 0.00173 0.00185 0.00137 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.005725 0.001800 NO RMS Displacement 0.002106 0.001200 NO Predicted change in Energy=-1.878407D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.960344 -0.000293 2 6 0 0.667944 1.270190 0.000374 3 6 0 -0.667944 1.270190 0.000359 4 1 0 1.359342 2.102807 0.000134 5 1 0 -1.359342 2.102807 0.000105 6 6 0 -1.132352 -0.146410 0.000695 7 6 0 1.132352 -0.146410 0.000588 8 8 0 -2.245901 -0.586927 -0.000514 9 8 0 2.245901 -0.586927 -0.000482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.328397 0.000000 3 C 2.328397 1.335888 0.000000 4 H 3.351225 1.082258 2.191607 0.000000 5 H 3.351225 2.191607 1.082258 2.718685 0.000000 6 C 1.394530 2.290813 1.490782 3.356713 2.260642 7 C 1.394530 1.490782 2.290813 2.260642 3.356713 8 O 2.276733 3.455341 2.436972 4.498049 2.832076 9 O 2.276733 2.436972 3.455341 2.832076 4.498049 6 7 8 9 6 C 0.000000 7 C 2.264705 0.000000 8 O 1.197517 3.406854 0.000000 9 O 3.406854 1.197517 4.491802 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.972692 -0.000055 2 6 0 -0.667944 -1.257842 -0.000027 3 6 0 0.667944 -1.257842 -0.000043 4 1 0 -1.359342 -2.090459 -0.000506 5 1 0 1.359342 -2.090459 -0.000536 6 6 0 1.132352 0.158757 0.000700 7 6 0 -1.132352 0.158757 0.000594 8 8 0 2.245901 0.599275 -0.000384 9 8 0 -2.245901 0.599275 -0.000349 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8449397 2.4465923 1.8023700 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3396090622 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000054 0.000000 0.000000 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289542554 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0088 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 8 0.000000013 0.000586154 0.000169826 2 6 -0.000477536 0.000221621 0.000069274 3 6 0.000477530 0.000221639 0.000087846 4 1 0.000116953 -0.000122534 -0.000002726 5 1 -0.000116955 -0.000122534 0.000000252 6 6 0.000567335 -0.000195546 -0.000275736 7 6 -0.000567282 -0.000195562 -0.000227574 8 8 -0.000350279 -0.000196627 0.000097883 9 8 0.000350221 -0.000196612 0.000080957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000586154 RMS 0.000284372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431903 RMS 0.000162132 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.08D-05 DEPred=-1.88D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2725D-02 Trust test= 1.11D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01018 0.01034 0.01258 0.01612 0.01782 Eigenvalues --- 0.02174 0.14249 0.16000 0.22450 0.22731 Eigenvalues --- 0.25000 0.27812 0.31109 0.33533 0.34740 Eigenvalues --- 0.35140 0.38029 0.42987 0.59862 0.96546 Eigenvalues --- 0.96889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.12777207D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12415 -0.12415 Iteration 1 RMS(Cart)= 0.00224796 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000903 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63528 -0.00043 -0.00017 -0.00152 -0.00170 2.63358 R2 2.63528 -0.00043 -0.00017 -0.00152 -0.00170 2.63358 R3 2.52446 -0.00026 0.00036 -0.00026 0.00010 2.52457 R4 2.04517 -0.00002 0.00004 -0.00005 -0.00001 2.04516 R5 2.81717 0.00013 0.00027 0.00084 0.00111 2.81828 R6 2.04517 -0.00002 0.00004 -0.00005 -0.00001 2.04516 R7 2.81717 0.00013 0.00027 0.00084 0.00111 2.81828 R8 2.26298 0.00040 0.00023 0.00048 0.00071 2.26369 R9 2.26298 0.00040 0.00023 0.00048 0.00071 2.26369 A1 1.89513 0.00016 0.00057 0.00084 0.00142 1.89654 A2 2.26380 0.00020 0.00032 0.00158 0.00191 2.26570 A3 1.88759 -0.00005 0.00001 -0.00027 -0.00026 1.88733 A4 2.13180 -0.00015 -0.00033 -0.00131 -0.00165 2.13015 A5 2.26380 0.00020 0.00032 0.00158 0.00191 2.26570 A6 1.88759 -0.00005 0.00001 -0.00027 -0.00026 1.88733 A7 2.13180 -0.00015 -0.00033 -0.00131 -0.00165 2.13015 A8 1.87724 -0.00003 -0.00030 -0.00014 -0.00046 1.87677 A9 2.14165 -0.00005 0.00017 0.00009 0.00023 2.14189 A10 2.26429 0.00007 0.00013 0.00008 0.00018 2.26447 A11 1.87724 -0.00003 -0.00030 -0.00014 -0.00046 1.87678 A12 2.14165 -0.00005 0.00017 0.00009 0.00024 2.14189 A13 2.26429 0.00007 0.00013 0.00008 0.00018 2.26448 D1 0.00137 -0.00008 0.00022 -0.00794 -0.00772 -0.00635 D2 3.14084 0.00003 -0.00012 0.00430 0.00418 -3.13816 D3 -0.00131 0.00008 -0.00021 0.00768 0.00747 0.00616 D4 -3.14108 -0.00002 0.00008 -0.00314 -0.00306 3.13904 D5 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D6 3.14154 0.00000 0.00000 0.00026 0.00026 -3.14139 D7 -3.14145 -0.00001 0.00002 -0.00069 -0.00068 3.14106 D8 0.00009 -0.00001 0.00002 -0.00044 -0.00043 -0.00033 D9 0.00074 -0.00004 0.00012 -0.00442 -0.00430 -0.00356 D10 3.14035 0.00006 -0.00020 0.00742 0.00722 -3.13562 D11 -3.14071 -0.00005 0.00013 -0.00506 -0.00493 3.13755 D12 -0.00111 0.00006 -0.00019 0.00678 0.00659 0.00548 D13 -0.00090 0.00005 -0.00015 0.00517 0.00502 0.00412 D14 -3.14018 -0.00007 0.00023 -0.00822 -0.00800 3.13501 D15 3.14064 0.00006 -0.00014 0.00540 0.00525 -3.13729 D16 0.00137 -0.00007 0.00023 -0.00800 -0.00777 -0.00640 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.007169 0.001800 NO RMS Displacement 0.002249 0.001200 NO Predicted change in Energy=-4.092093D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.000001 -0.959022 0.000776 2 6 0 0.667971 1.270854 -0.000458 3 6 0 -0.667971 1.270854 -0.000406 4 1 0 1.360953 2.102147 0.001275 5 1 0 -1.360953 2.102146 0.001377 6 6 0 -1.132199 -0.146421 -0.003098 7 6 0 1.132198 -0.146421 -0.002713 8 8 0 -2.245885 -0.587580 0.002165 9 8 0 2.245886 -0.587581 0.002048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327775 0.000000 3 C 2.327774 1.335943 0.000000 4 H 3.350067 1.082254 2.192620 0.000000 5 H 3.350066 2.192620 1.082254 2.721905 0.000000 6 C 1.393631 2.291132 1.491369 3.357362 2.260178 7 C 1.393630 1.491368 2.291131 2.260177 3.357361 8 O 2.276393 3.456059 2.437949 4.499323 2.831561 9 O 2.276396 2.437951 3.456060 2.831562 4.499325 6 7 8 9 6 C 0.000000 7 C 2.264396 0.000000 8 O 1.197893 3.406771 0.000000 9 O 3.406773 1.197893 4.491771 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.971502 0.000216 2 6 0 -0.667971 -1.258374 0.000151 3 6 0 0.667972 -1.258373 0.000205 4 1 0 -1.360952 -2.089666 0.002319 5 1 0 1.360953 -2.089664 0.002425 6 6 0 1.132199 0.158900 -0.003230 7 6 0 -1.132198 0.158900 -0.002848 8 8 0 2.245885 0.600062 0.001803 9 8 0 -2.245886 0.600062 0.001679 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8430731 2.4465991 1.8022483 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3367845128 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289535823 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0088 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 8 0.000000349 -0.000274133 -0.000792042 2 6 -0.000293769 -0.000061297 -0.000340929 3 6 0.000293687 -0.000060957 -0.000408053 4 1 -0.000015053 -0.000010168 0.000014926 5 1 0.000015023 -0.000010154 0.000004260 6 6 -0.000010618 0.000145041 0.001271348 7 6 0.000011327 0.000144751 0.001097166 8 8 0.000233875 0.000063338 -0.000454037 9 8 -0.000234821 0.000063578 -0.000392639 ------------------------------------------------------------------- Cartesian Forces: Max 0.001271348 RMS 0.000408551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000397477 RMS 0.000188945 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= 6.73D-06 DEPred=-4.09D-06 R=-1.64D+00 Trust test=-1.64D+00 RLast= 2.20D-02 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Eigenvalues --- 0.01019 0.01157 0.01610 0.01783 0.02175 Eigenvalues --- 0.04163 0.09360 0.16000 0.22420 0.22731 Eigenvalues --- 0.24599 0.24999 0.31109 0.33468 0.34740 Eigenvalues --- 0.35190 0.37028 0.42988 0.59595 0.90804 Eigenvalues --- 0.96889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.63695916D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.25211 0.90813 -0.16024 Iteration 1 RMS(Cart)= 0.00175247 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63358 -0.00003 0.00104 -0.00125 -0.00020 2.63338 R2 2.63358 -0.00003 0.00105 -0.00125 -0.00020 2.63338 R3 2.52457 -0.00040 0.00039 -0.00082 -0.00044 2.52413 R4 2.04516 -0.00002 0.00006 -0.00010 -0.00005 2.04512 R5 2.81828 -0.00010 -0.00048 0.00041 -0.00007 2.81820 R6 2.04516 -0.00002 0.00006 -0.00010 -0.00005 2.04512 R7 2.81828 -0.00010 -0.00048 0.00041 -0.00008 2.81820 R8 2.26369 -0.00024 -0.00023 0.00012 -0.00012 2.26357 R9 2.26369 -0.00024 -0.00023 0.00012 -0.00012 2.26357 A1 1.89654 -0.00027 -0.00032 -0.00006 -0.00039 1.89616 A2 2.26570 -0.00001 -0.00101 0.00112 0.00011 2.26581 A3 1.88733 0.00000 0.00021 -0.00029 -0.00008 1.88725 A4 2.13015 0.00001 0.00080 -0.00083 -0.00003 2.13012 A5 2.26570 0.00000 -0.00101 0.00112 0.00011 2.26581 A6 1.88733 0.00000 0.00021 -0.00029 -0.00008 1.88725 A7 2.13015 0.00001 0.00080 -0.00083 -0.00003 2.13012 A8 1.87677 0.00014 -0.00004 0.00032 0.00029 1.87706 A9 2.14189 -0.00010 0.00004 -0.00017 -0.00013 2.14176 A10 2.26447 -0.00003 0.00003 -0.00014 -0.00011 2.26436 A11 1.87678 0.00014 -0.00004 0.00033 0.00029 1.87706 A12 2.14189 -0.00010 0.00004 -0.00017 -0.00013 2.14176 A13 2.26448 -0.00003 0.00003 -0.00014 -0.00012 2.26436 D1 -0.00635 0.00038 0.00606 0.00052 0.00658 0.00022 D2 -3.13816 -0.00015 -0.00328 -0.00017 -0.00346 3.14157 D3 0.00616 -0.00037 -0.00586 -0.00056 -0.00642 -0.00027 D4 3.13904 0.00011 0.00239 0.00037 0.00276 -3.14138 D5 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 D6 -3.14139 -0.00001 -0.00020 -0.00005 -0.00025 3.14155 D7 3.14106 0.00004 0.00053 -0.00003 0.00051 3.14156 D8 -0.00033 0.00002 0.00034 -0.00008 0.00026 -0.00007 D9 -0.00356 0.00021 0.00337 0.00040 0.00377 0.00021 D10 -3.13562 -0.00031 -0.00566 -0.00063 -0.00628 3.14128 D11 3.13755 0.00024 0.00386 0.00037 0.00423 -3.14141 D12 0.00548 -0.00028 -0.00517 -0.00065 -0.00582 -0.00034 D13 0.00412 -0.00025 -0.00394 -0.00027 -0.00421 -0.00009 D14 3.13501 0.00033 0.00628 0.00049 0.00677 -3.14141 D15 -3.13729 -0.00026 -0.00411 -0.00032 -0.00443 3.14146 D16 -0.00640 0.00032 0.00611 0.00044 0.00655 0.00015 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000189 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.001753 0.001200 NO Predicted change in Energy=-9.381721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959165 -0.000128 2 6 0 0.667856 1.270879 0.000236 3 6 0 -0.667856 1.270879 0.000247 4 1 0 1.360913 2.102077 0.000289 5 1 0 -1.360913 2.102078 0.000310 6 6 0 -1.131954 -0.146399 0.000093 7 6 0 1.131954 -0.146399 0.000174 8 8 0 -2.245616 -0.587486 -0.000116 9 8 0 2.245616 -0.587486 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327902 0.000000 3 C 2.327902 1.335712 0.000000 4 H 3.350118 1.082229 2.192440 0.000000 5 H 3.350118 2.192440 1.082229 2.721825 0.000000 6 C 1.393524 2.290850 1.491329 3.357087 2.260104 7 C 1.393524 1.491329 2.290850 2.260104 3.357087 8 O 2.276167 3.455697 2.437796 4.498978 2.831334 9 O 2.276167 2.437795 3.455697 2.831334 4.498978 6 7 8 9 6 C 0.000000 7 C 2.263909 0.000000 8 O 1.197832 3.406250 0.000000 9 O 3.406250 1.197832 4.491232 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.971662 -0.000168 2 6 0 -0.667856 -1.258382 0.000195 3 6 0 0.667856 -1.258383 0.000207 4 1 0 -1.360913 -2.089581 0.000248 5 1 0 1.360912 -2.089581 0.000270 6 6 0 1.131954 0.158895 0.000053 7 6 0 -1.131954 0.158895 0.000133 8 8 0 2.245616 0.599982 -0.000156 9 8 0 -2.245616 0.599982 -0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8429487 2.4472652 1.8025969 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3575386464 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000083 0.000000 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544582 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0088 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 8 -0.000000055 -0.000194764 0.000030979 2 6 -0.000081636 -0.000067747 0.000022172 3 6 0.000081625 -0.000067826 0.000008115 4 1 0.000000060 0.000000606 0.000000485 5 1 -0.000000047 0.000000599 -0.000001772 6 6 -0.000076511 0.000136760 -0.000028404 7 6 0.000076399 0.000136879 -0.000064951 8 8 0.000098691 0.000027794 0.000010249 9 8 -0.000098526 0.000027699 0.000023126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194764 RMS 0.000071428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116997 RMS 0.000044496 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.76D-06 DEPred=-9.38D-06 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 4.2426D-01 5.5038D-02 Trust test= 9.34D-01 RLast= 1.83D-02 DXMaxT set to 2.52D-01 ITU= 1 -1 1 1 1 0 Eigenvalues --- 0.01020 0.01158 0.01612 0.01783 0.02176 Eigenvalues --- 0.05507 0.12280 0.16000 0.22412 0.22731 Eigenvalues --- 0.25000 0.29295 0.31109 0.33372 0.34740 Eigenvalues --- 0.35251 0.37180 0.42988 0.59665 0.96889 Eigenvalues --- 0.97013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.17149532D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89750 0.03444 0.01946 0.04859 Iteration 1 RMS(Cart)= 0.00016324 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00007 0.00020 0.00008 0.00028 2.63366 R2 2.63338 0.00007 0.00020 0.00008 0.00028 2.63366 R3 2.52413 -0.00011 -0.00010 -0.00006 -0.00016 2.52397 R4 2.04512 0.00000 -0.00001 0.00002 0.00001 2.04512 R5 2.81820 -0.00007 -0.00017 -0.00011 -0.00029 2.81792 R6 2.04512 0.00000 -0.00001 0.00002 0.00001 2.04512 R7 2.81820 -0.00007 -0.00017 -0.00011 -0.00029 2.81792 R8 2.26357 -0.00010 -0.00013 0.00003 -0.00010 2.26348 R9 2.26357 -0.00010 -0.00013 0.00003 -0.00010 2.26348 A1 1.89616 -0.00012 -0.00028 -0.00006 -0.00034 1.89581 A2 2.26581 -0.00001 -0.00027 0.00016 -0.00011 2.26570 A3 1.88725 0.00002 0.00002 0.00003 0.00005 1.88730 A4 2.13012 -0.00001 0.00025 -0.00019 0.00006 2.13018 A5 2.26581 -0.00001 -0.00027 0.00016 -0.00011 2.26570 A6 1.88725 0.00002 0.00002 0.00003 0.00005 1.88730 A7 2.13012 -0.00001 0.00025 -0.00019 0.00006 2.13018 A8 1.87706 0.00004 0.00012 0.00000 0.00012 1.87718 A9 2.14176 -0.00003 -0.00007 -0.00006 -0.00013 2.14163 A10 2.26436 -0.00001 -0.00005 0.00006 0.00001 2.26437 A11 1.87706 0.00004 0.00012 0.00000 0.00012 1.87718 A12 2.14176 -0.00003 -0.00007 -0.00006 -0.00013 2.14163 A13 2.26436 -0.00001 -0.00005 0.00006 0.00001 2.26437 D1 0.00022 -0.00001 -0.00023 0.00007 -0.00016 0.00006 D2 3.14157 0.00000 0.00012 -0.00041 -0.00029 3.14127 D3 -0.00027 0.00002 0.00023 0.00012 0.00035 0.00008 D4 -3.14138 -0.00001 -0.00011 -0.00043 -0.00054 3.14126 D5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D6 3.14155 0.00000 0.00001 0.00015 0.00016 -3.14147 D7 3.14156 0.00000 -0.00001 0.00016 0.00015 -3.14147 D8 -0.00007 0.00001 0.00000 0.00032 0.00032 0.00025 D9 0.00021 -0.00001 -0.00014 -0.00028 -0.00042 -0.00021 D10 3.14128 0.00002 0.00023 0.00032 0.00055 -3.14136 D11 -3.14141 -0.00001 -0.00015 -0.00013 -0.00028 3.14149 D12 -0.00034 0.00002 0.00022 0.00047 0.00069 0.00035 D13 -0.00009 0.00000 0.00015 -0.00026 -0.00011 -0.00020 D14 -3.14141 -0.00001 -0.00024 0.00027 0.00003 -3.14138 D15 3.14146 0.00001 0.00015 -0.00011 0.00004 3.14151 D16 0.00015 -0.00001 -0.00023 0.00041 0.00018 0.00033 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-1.081262D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3935 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.3935 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.3357 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4913 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4913 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.1978 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.1978 -DE/DX = -0.0001 ! ! A1 A(6,1,7) 108.6418 -DE/DX = -0.0001 ! ! A2 A(3,2,4) 129.8215 -DE/DX = 0.0 ! ! A3 A(3,2,7) 108.1314 -DE/DX = 0.0 ! ! A4 A(4,2,7) 122.0471 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8215 -DE/DX = 0.0 ! ! A6 A(2,3,6) 108.1314 -DE/DX = 0.0 ! ! A7 A(5,3,6) 122.0471 -DE/DX = 0.0 ! ! A8 A(1,6,3) 107.5477 -DE/DX = 0.0 ! ! A9 A(1,6,8) 122.7139 -DE/DX = 0.0 ! ! A10 A(3,6,8) 129.7384 -DE/DX = 0.0 ! ! A11 A(1,7,2) 107.5477 -DE/DX = 0.0 ! ! A12 A(1,7,9) 122.7139 -DE/DX = 0.0 ! ! A13 A(2,7,9) 129.7384 -DE/DX = 0.0 ! ! D1 D(7,1,6,3) 0.0128 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) 179.9984 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) -0.0152 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 180.0121 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) -180.0023 -DE/DX = 0.0 ! ! D7 D(7,2,3,5) -180.0016 -DE/DX = 0.0 ! ! D8 D(7,2,3,6) -0.004 -DE/DX = 0.0 ! ! D9 D(3,2,7,1) 0.012 -DE/DX = 0.0 ! ! D10 D(3,2,7,9) -180.0179 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 180.0105 -DE/DX = 0.0 ! ! D12 D(4,2,7,9) -0.0194 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0052 -DE/DX = 0.0 ! ! D14 D(2,3,6,8) -179.9895 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) 179.9926 -DE/DX = 0.0 ! ! D16 D(5,3,6,8) 0.0083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959165 -0.000128 2 6 0 0.667856 1.270879 0.000236 3 6 0 -0.667856 1.270879 0.000247 4 1 0 1.360913 2.102077 0.000289 5 1 0 -1.360913 2.102078 0.000310 6 6 0 -1.131954 -0.146399 0.000093 7 6 0 1.131954 -0.146399 0.000174 8 8 0 -2.245616 -0.587486 -0.000116 9 8 0 2.245616 -0.587486 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327902 0.000000 3 C 2.327902 1.335712 0.000000 4 H 3.350118 1.082229 2.192440 0.000000 5 H 3.350118 2.192440 1.082229 2.721825 0.000000 6 C 1.393524 2.290850 1.491329 3.357087 2.260104 7 C 1.393524 1.491329 2.290850 2.260104 3.357087 8 O 2.276167 3.455697 2.437796 4.498978 2.831334 9 O 2.276167 2.437795 3.455697 2.831334 4.498978 6 7 8 9 6 C 0.000000 7 C 2.263909 0.000000 8 O 1.197832 3.406250 0.000000 9 O 3.406250 1.197832 4.491232 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.971662 -0.000168 2 6 0 -0.667856 -1.258382 0.000195 3 6 0 0.667856 -1.258383 0.000207 4 1 0 -1.360913 -2.089581 0.000248 5 1 0 1.360912 -2.089581 0.000270 6 6 0 1.131954 0.158895 0.000053 7 6 0 -1.131954 0.158895 0.000133 8 8 0 2.245616 0.599982 -0.000156 9 8 0 -2.245616 0.599982 -0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8429487 2.4472652 1.8025969 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22797 -19.18058 -19.18057 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15260 -1.08983 -1.05188 Alpha occ. eigenvalues -- -0.85813 -0.70976 -0.64296 -0.60599 -0.52410 Alpha occ. eigenvalues -- -0.50828 -0.48822 -0.47198 -0.45193 -0.42644 Alpha occ. eigenvalues -- -0.42008 -0.34702 -0.33136 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11712 0.02379 0.05099 0.08980 0.12216 Alpha virt. eigenvalues -- 0.14148 0.18417 0.21124 0.27818 0.29620 Alpha virt. eigenvalues -- 0.38963 0.39420 0.46757 0.48051 0.49202 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58260 0.59884 0.62335 Alpha virt. eigenvalues -- 0.63885 0.64850 0.74305 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80605 0.84889 0.89711 0.92558 0.95140 Alpha virt. eigenvalues -- 0.96289 0.99207 1.01924 1.02249 1.07476 Alpha virt. eigenvalues -- 1.12092 1.12777 1.29040 1.31570 1.34275 Alpha virt. eigenvalues -- 1.35575 1.41020 1.46621 1.49170 1.50480 Alpha virt. eigenvalues -- 1.59361 1.70025 1.73203 1.73931 1.76526 Alpha virt. eigenvalues -- 1.76959 1.77834 1.78247 1.79957 1.90513 Alpha virt. eigenvalues -- 1.92711 1.97063 2.03892 2.05357 2.10187 Alpha virt. eigenvalues -- 2.22296 2.24737 2.27964 2.30516 2.49427 Alpha virt. eigenvalues -- 2.50496 2.59187 2.61023 2.61896 2.66447 Alpha virt. eigenvalues -- 2.73553 2.79890 2.90828 2.95310 3.00326 Alpha virt. eigenvalues -- 3.12300 3.20103 3.93498 3.97145 4.07760 Alpha virt. eigenvalues -- 4.31391 4.33412 4.42567 4.78280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316676 -0.097213 -0.097213 0.002361 0.002361 0.229038 2 C -0.097213 5.221364 0.464507 0.358006 -0.029645 -0.028211 3 C -0.097213 0.464507 5.221364 -0.029645 0.358006 0.337210 4 H 0.002361 0.358006 -0.029645 0.501433 -0.001870 0.004138 5 H 0.002361 -0.029645 0.358006 -0.001870 0.501433 -0.027265 6 C 0.229038 -0.028211 0.337210 0.004138 -0.027265 4.302616 7 C 0.229038 0.337210 -0.028211 -0.027265 0.004138 -0.038049 8 O -0.062861 0.004178 -0.069349 -0.000037 -0.000041 0.608614 9 O -0.062861 -0.069349 0.004178 -0.000041 -0.000037 -0.000110 7 8 9 1 O 0.229038 -0.062861 -0.062861 2 C 0.337210 0.004178 -0.069349 3 C -0.028211 -0.069349 0.004178 4 H -0.027265 -0.000037 -0.000041 5 H 0.004138 -0.000041 -0.000037 6 C -0.038049 0.608614 -0.000110 7 C 4.302615 -0.000110 0.608614 8 O -0.000110 7.934059 -0.000026 9 O 0.608614 -0.000026 7.934059 Mulliken charges: 1 1 O -0.459328 2 C -0.160847 3 C -0.160847 4 H 0.192919 5 H 0.192919 6 C 0.612020 7 C 0.612020 8 O -0.414427 9 O -0.414427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459328 2 C 0.032071 3 C 0.032071 6 C 0.612020 7 C 0.612020 8 O -0.414427 9 O -0.414427 Electronic spatial extent (au): = 611.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0707 Z= 0.0012 Tot= 4.0707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9582 YY= -35.6262 ZZ= -36.7068 XY= 0.0000 XZ= -0.0002 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1945 YY= 4.1375 ZZ= 3.0569 XY= 0.0000 XZ= -0.0002 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4496 ZZZ= -0.0025 XYY= 0.0000 XXY= -11.1358 XXZ= 0.0029 XZZ= 0.0000 YZZ= 4.2881 YYZ= 0.0012 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8226 YYYY= -199.1706 ZZZZ= -31.0838 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0131 ZZZX= 0.0003 ZZZY= 0.0163 XXYY= -108.4960 XXZZ= -80.9007 YYZZ= -43.5477 XXYZ= 0.0058 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.743575386464D+02 E-N=-1.436258308131D+03 KE= 3.759859898225D+02 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|6-31G(d)|C4H2O3|ZG1312|04-D ec-2015|0||# opt freq b3lyp/6-31g(d) geom=(connectivity) genchk||Title Card Required||0,1|O,0.0000000405,-0.959165301,-0.000127687|C,0.66785 59048,1.2708786199,0.0002359786|C,-0.6678559421,1.2708787499,0.0002470 715|H,1.3609125297,2.1020773848,0.0002887052|H,-1.3609125331,2.1020775 512,0.000310492|C,-1.1319543018,-0.146398941,0.0000931722|C,1.13195427 41,-0.1463990625,0.0001740116|O,-2.2456162002,-0.5874860763,-0.0001158 42|O,2.2456161684,-0.5874858948,-0.0001406521||Version=EM64W-G09RevD.0 1|State=1-A|HF=-379.2895446|RMSD=5.757e-009|RMSF=7.143e-005|Dipole=0., 1.6015201,0.0004847|Quadrupole=-5.3489339,3.0761672,2.2727667,-0.00000 15,0.0001726,-0.0003234|PG=C01 [X(C4H2O3)]||@ EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 57.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 04 15:51:05 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.0000000405,-0.959165301,-0.000127687 C,0,0.6678559048,1.2708786199,0.0002359786 C,0,-0.6678559421,1.2708787499,0.0002470715 H,0,1.3609125297,2.1020773848,0.0002887052 H,0,-1.3609125331,2.1020775512,0.000310492 C,0,-1.1319543018,-0.146398941,0.0000931722 C,0,1.1319542741,-0.1463990625,0.0001740116 O,0,-2.2456162002,-0.5874860763,-0.000115842 O,0,2.2456161684,-0.5874858948,-0.0001406521 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3935 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3935 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.3357 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0822 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.4913 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0822 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.4913 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.1978 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.1978 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 108.6418 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 129.8215 calculate D2E/DX2 analytically ! ! A3 A(3,2,7) 108.1314 calculate D2E/DX2 analytically ! ! A4 A(4,2,7) 122.0471 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 129.8215 calculate D2E/DX2 analytically ! ! A6 A(2,3,6) 108.1314 calculate D2E/DX2 analytically ! ! A7 A(5,3,6) 122.0471 calculate D2E/DX2 analytically ! ! A8 A(1,6,3) 107.5477 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 122.7139 calculate D2E/DX2 analytically ! ! A10 A(3,6,8) 129.7384 calculate D2E/DX2 analytically ! ! A11 A(1,7,2) 107.5477 calculate D2E/DX2 analytically ! ! A12 A(1,7,9) 122.7139 calculate D2E/DX2 analytically ! ! A13 A(2,7,9) 129.7384 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,3) 0.0128 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,8) 179.9984 calculate D2E/DX2 analytically ! ! D3 D(6,1,7,2) -0.0152 calculate D2E/DX2 analytically ! ! D4 D(6,1,7,9) -179.9879 calculate D2E/DX2 analytically ! ! D5 D(4,2,3,5) 0.0001 calculate D2E/DX2 analytically ! ! D6 D(4,2,3,6) 179.9977 calculate D2E/DX2 analytically ! ! D7 D(7,2,3,5) 179.9984 calculate D2E/DX2 analytically ! ! D8 D(7,2,3,6) -0.004 calculate D2E/DX2 analytically ! ! D9 D(3,2,7,1) 0.012 calculate D2E/DX2 analytically ! ! D10 D(3,2,7,9) 179.9821 calculate D2E/DX2 analytically ! ! D11 D(4,2,7,1) -179.9895 calculate D2E/DX2 analytically ! ! D12 D(4,2,7,9) -0.0194 calculate D2E/DX2 analytically ! ! D13 D(2,3,6,1) -0.0052 calculate D2E/DX2 analytically ! ! D14 D(2,3,6,8) -179.9895 calculate D2E/DX2 analytically ! ! D15 D(5,3,6,1) 179.9926 calculate D2E/DX2 analytically ! ! D16 D(5,3,6,8) 0.0083 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 -0.959165 -0.000128 2 6 0 0.667856 1.270879 0.000236 3 6 0 -0.667856 1.270879 0.000247 4 1 0 1.360913 2.102077 0.000289 5 1 0 -1.360913 2.102078 0.000310 6 6 0 -1.131954 -0.146399 0.000093 7 6 0 1.131954 -0.146399 0.000174 8 8 0 -2.245616 -0.587486 -0.000116 9 8 0 2.245616 -0.587486 -0.000141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 2.327902 0.000000 3 C 2.327902 1.335712 0.000000 4 H 3.350118 1.082229 2.192440 0.000000 5 H 3.350118 2.192440 1.082229 2.721825 0.000000 6 C 1.393524 2.290850 1.491329 3.357087 2.260104 7 C 1.393524 1.491329 2.290850 2.260104 3.357087 8 O 2.276167 3.455697 2.437796 4.498978 2.831334 9 O 2.276167 2.437795 3.455697 2.831334 4.498978 6 7 8 9 6 C 0.000000 7 C 2.263909 0.000000 8 O 1.197832 3.406250 0.000000 9 O 3.406250 1.197832 4.491232 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 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 8 0 0.000000 0.971662 -0.000168 2 6 0 -0.667856 -1.258382 0.000195 3 6 0 0.667856 -1.258383 0.000207 4 1 0 -1.360913 -2.089581 0.000248 5 1 0 1.360912 -2.089581 0.000270 6 6 0 1.131954 0.158895 0.000053 7 6 0 -1.131954 0.158895 0.000133 8 8 0 2.245616 0.599982 -0.000156 9 8 0 -2.245616 0.599982 -0.000181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8429487 2.4472652 1.8025969 Standard basis: 6-31G(d) (6D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 109 symmetry adapted basis functions of A symmetry. 109 basis functions, 204 primitive gaussians, 109 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 274.3575386464 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 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= 109 RedAO= T EigKep= 1.17D-03 NBF= 109 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 109 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\zg1312\Desktop\Y3 Computational final\Ex iii)\adition\male 631.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=18959936. 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) = -379.289544582 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 109 NBasis= 109 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 109 NOA= 25 NOB= 25 NVA= 84 NVB= 84 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=18905727. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 7.00D-15 3.33D-09 XBig12= 1.20D+02 9.39D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 7.00D-15 3.33D-09 XBig12= 2.25D+01 9.45D-01. 27 vectors produced by pass 2 Test12= 7.00D-15 3.33D-09 XBig12= 6.27D-01 1.64D-01. 27 vectors produced by pass 3 Test12= 7.00D-15 3.33D-09 XBig12= 4.69D-03 1.76D-02. 27 vectors produced by pass 4 Test12= 7.00D-15 3.33D-09 XBig12= 1.36D-05 8.42D-04. 26 vectors produced by pass 5 Test12= 7.00D-15 3.33D-09 XBig12= 1.54D-08 2.78D-05. 9 vectors produced by pass 6 Test12= 7.00D-15 3.33D-09 XBig12= 9.08D-12 5.36D-07. 1 vectors produced by pass 7 Test12= 7.00D-15 3.33D-09 XBig12= 4.35D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 171 with 30 vectors. Isotropic polarizability for W= 0.000000 44.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.22797 -19.18058 -19.18057 -10.35457 -10.35455 Alpha occ. eigenvalues -- -10.25825 -10.25738 -1.15260 -1.08983 -1.05188 Alpha occ. eigenvalues -- -0.85813 -0.70976 -0.64296 -0.60599 -0.52410 Alpha occ. eigenvalues -- -0.50829 -0.48822 -0.47198 -0.45193 -0.42644 Alpha occ. eigenvalues -- -0.42008 -0.34702 -0.33136 -0.32674 -0.29929 Alpha virt. eigenvalues -- -0.11712 0.02379 0.05099 0.08980 0.12216 Alpha virt. eigenvalues -- 0.14148 0.18417 0.21124 0.27818 0.29620 Alpha virt. eigenvalues -- 0.38963 0.39420 0.46757 0.48051 0.49202 Alpha virt. eigenvalues -- 0.55424 0.55905 0.58260 0.59884 0.62335 Alpha virt. eigenvalues -- 0.63885 0.64850 0.74305 0.75742 0.79810 Alpha virt. eigenvalues -- 0.80605 0.84889 0.89711 0.92558 0.95140 Alpha virt. eigenvalues -- 0.96289 0.99207 1.01924 1.02249 1.07476 Alpha virt. eigenvalues -- 1.12092 1.12777 1.29040 1.31570 1.34275 Alpha virt. eigenvalues -- 1.35575 1.41020 1.46621 1.49170 1.50480 Alpha virt. eigenvalues -- 1.59361 1.70025 1.73202 1.73931 1.76526 Alpha virt. eigenvalues -- 1.76959 1.77834 1.78247 1.79957 1.90513 Alpha virt. eigenvalues -- 1.92711 1.97063 2.03892 2.05357 2.10187 Alpha virt. eigenvalues -- 2.22296 2.24737 2.27964 2.30516 2.49427 Alpha virt. eigenvalues -- 2.50496 2.59187 2.61023 2.61896 2.66447 Alpha virt. eigenvalues -- 2.73553 2.79890 2.90828 2.95310 3.00326 Alpha virt. eigenvalues -- 3.12300 3.20103 3.93498 3.97145 4.07760 Alpha virt. eigenvalues -- 4.31391 4.33412 4.42567 4.78280 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.316676 -0.097213 -0.097213 0.002361 0.002361 0.229038 2 C -0.097213 5.221364 0.464507 0.358006 -0.029645 -0.028211 3 C -0.097213 0.464507 5.221364 -0.029645 0.358006 0.337210 4 H 0.002361 0.358006 -0.029645 0.501433 -0.001870 0.004138 5 H 0.002361 -0.029645 0.358006 -0.001870 0.501433 -0.027265 6 C 0.229038 -0.028211 0.337210 0.004138 -0.027265 4.302616 7 C 0.229038 0.337210 -0.028211 -0.027265 0.004138 -0.038049 8 O -0.062861 0.004178 -0.069349 -0.000037 -0.000041 0.608614 9 O -0.062861 -0.069349 0.004178 -0.000041 -0.000037 -0.000110 7 8 9 1 O 0.229038 -0.062861 -0.062861 2 C 0.337210 0.004178 -0.069349 3 C -0.028211 -0.069349 0.004178 4 H -0.027265 -0.000037 -0.000041 5 H 0.004138 -0.000041 -0.000037 6 C -0.038049 0.608614 -0.000110 7 C 4.302615 -0.000110 0.608614 8 O -0.000110 7.934059 -0.000026 9 O 0.608614 -0.000026 7.934059 Mulliken charges: 1 1 O -0.459328 2 C -0.160847 3 C -0.160847 4 H 0.192918 5 H 0.192919 6 C 0.612020 7 C 0.612020 8 O -0.414427 9 O -0.414427 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.459328 2 C 0.032071 3 C 0.032071 6 C 0.612020 7 C 0.612020 8 O -0.414427 9 O -0.414427 APT charges: 1 1 O -0.784503 2 C -0.085785 3 C -0.085785 4 H 0.086422 5 H 0.086422 6 C 1.035384 7 C 1.035384 8 O -0.643769 9 O -0.643769 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.784503 2 C 0.000637 3 C 0.000637 6 C 1.035384 7 C 1.035384 8 O -0.643769 9 O -0.643769 Electronic spatial extent (au): = 611.7358 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -4.0707 Z= 0.0012 Tot= 4.0707 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.9582 YY= -35.6262 ZZ= -36.7068 XY= 0.0000 XZ= -0.0002 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1945 YY= 4.1376 ZZ= 3.0569 XY= 0.0000 XZ= -0.0002 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -4.4496 ZZZ= -0.0025 XYY= 0.0000 XXY= -11.1358 XXZ= 0.0029 XZZ= 0.0000 YZZ= 4.2881 YYZ= 0.0012 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -547.8226 YYYY= -199.1706 ZZZZ= -31.0838 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.0000 YYYZ= 0.0131 ZZZX= 0.0003 ZZZY= 0.0163 XXYY= -108.4960 XXZZ= -80.9007 YYZZ= -43.5477 XXYZ= 0.0058 YYXZ= 0.0002 ZZXY= 0.0000 N-N= 2.743575386464D+02 E-N=-1.436258309786D+03 KE= 3.759859904219D+02 Exact polarizability: 71.241 0.000 41.292 0.000 -0.004 19.919 Approx polarizability: 142.022 0.000 59.987 0.002 -0.006 29.984 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -10.4333 -5.0555 -0.0011 -0.0004 0.0011 12.3363 Low frequencies --- 167.8957 264.2398 400.4068 Diagonal vibrational polarizability: 11.2364071 5.5891967 5.4788283 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 167.8949 264.2398 400.4068 Red. masses -- 15.3961 4.1720 12.9149 Frc consts -- 0.2557 0.1716 1.2200 IR Inten -- 3.0207 0.0000 10.6184 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.35 0.00 2 6 0.00 0.00 0.08 0.00 0.00 0.32 0.02 0.24 0.00 3 6 0.00 0.00 0.08 0.00 0.00 -0.32 -0.02 0.24 0.00 4 1 0.00 0.00 -0.12 0.00 0.00 0.60 -0.04 0.29 0.00 5 1 0.00 0.00 -0.12 0.00 0.00 -0.60 0.04 0.29 0.00 6 6 0.00 0.00 0.11 0.00 0.00 -0.13 0.02 0.13 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.13 -0.02 0.13 0.00 8 8 0.00 0.00 -0.48 0.00 0.00 0.14 0.25 -0.47 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 -0.14 -0.25 -0.47 0.00 4 5 6 A A A Frequencies -- 558.2932 636.4018 639.7518 Red. masses -- 4.7669 10.6707 2.5030 Frc consts -- 0.8754 2.5463 0.6036 IR Inten -- 2.3261 0.5064 0.7805 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.15 2 6 0.16 -0.17 0.00 -0.03 0.03 0.00 0.00 0.00 -0.01 3 6 0.16 0.17 0.00 0.03 0.03 0.00 0.00 0.00 -0.01 4 1 0.43 -0.40 0.00 0.28 -0.24 0.01 0.00 0.00 0.66 5 1 0.43 0.40 0.00 -0.28 -0.24 0.01 0.00 0.00 0.66 6 6 -0.13 0.13 0.00 0.38 -0.02 0.00 0.00 0.00 -0.22 7 6 -0.13 -0.13 0.00 -0.38 -0.02 0.00 0.00 0.00 -0.22 8 8 0.02 -0.23 0.00 0.40 0.13 0.00 0.00 0.00 0.06 9 8 0.02 0.23 0.00 -0.40 0.13 0.00 0.00 0.00 0.06 7 8 9 A A A Frequencies -- 702.9861 762.1421 853.5009 Red. masses -- 8.8115 8.2964 1.8578 Frc consts -- 2.5656 2.8393 0.7974 IR Inten -- 34.6815 0.0000 68.8559 Atom AN X Y Z X Y Z X Y Z 1 8 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.05 2 6 0.35 0.22 0.00 0.00 0.00 0.21 0.00 0.00 0.12 3 6 0.35 -0.22 0.00 0.00 0.00 -0.21 0.00 0.00 0.12 4 1 0.32 0.25 0.00 0.00 0.00 0.42 0.00 0.00 -0.68 5 1 0.32 -0.25 0.00 0.00 0.00 -0.42 0.00 0.00 -0.68 6 6 -0.03 -0.33 0.00 0.00 0.00 0.51 0.00 0.00 -0.14 7 6 -0.03 0.33 0.00 0.00 0.00 -0.51 0.00 0.00 -0.14 8 8 -0.21 -0.06 0.00 0.00 0.00 -0.13 0.00 0.00 0.03 9 8 -0.21 0.06 0.00 0.00 0.00 0.13 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 876.8891 911.8027 977.4656 Red. masses -- 9.4435 9.0242 1.2859 Frc consts -- 4.2783 4.4204 0.7238 IR Inten -- 6.0040 112.7881 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.48 0.00 0.62 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.44 0.00 0.01 -0.12 0.00 0.00 0.00 -0.11 3 6 0.01 -0.44 0.00 0.01 0.12 0.00 0.00 0.00 0.11 4 1 -0.12 -0.38 0.00 0.29 -0.37 0.00 0.00 0.00 0.70 5 1 0.12 -0.38 0.00 0.29 0.37 0.00 0.00 0.00 -0.70 6 6 0.07 0.07 0.00 -0.18 -0.01 0.00 0.00 0.00 0.00 7 6 -0.07 0.07 0.00 -0.18 0.01 0.00 0.00 0.00 0.00 8 8 0.10 0.07 0.00 -0.20 0.01 0.00 0.00 0.00 0.00 9 8 -0.10 0.07 0.00 -0.20 -0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 1065.4057 1085.9755 1277.8283 Red. masses -- 3.2646 1.1618 6.9605 Frc consts -- 2.1833 0.8073 6.6963 IR Inten -- 48.4899 22.2468 158.7314 Atom AN X Y Z X Y Z X Y Z 1 8 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.26 0.00 2 6 0.09 0.17 0.00 0.04 0.04 0.00 0.04 -0.13 0.00 3 6 0.09 -0.17 0.00 -0.04 0.04 0.00 -0.04 -0.13 0.00 4 1 -0.33 0.54 0.00 0.58 -0.40 0.00 0.32 -0.37 0.00 5 1 -0.33 -0.54 0.00 -0.58 -0.40 0.00 -0.32 -0.37 0.00 6 6 -0.11 0.22 0.00 0.01 -0.03 0.00 -0.16 0.41 0.00 7 6 -0.11 -0.22 0.00 -0.01 -0.03 0.00 0.16 0.41 0.00 8 8 0.00 -0.03 0.00 -0.03 0.00 0.00 0.05 -0.06 0.00 9 8 0.00 0.03 0.00 0.03 0.00 0.00 -0.05 -0.06 0.00 16 17 18 A A A Frequencies -- 1341.4414 1665.5441 1866.6639 Red. masses -- 1.7664 6.6280 12.8610 Frc consts -- 1.8728 10.8328 26.4031 IR Inten -- 2.5873 2.9013 557.7333 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.07 0.16 0.00 0.50 -0.04 0.00 -0.05 0.03 0.00 3 6 -0.07 -0.16 0.00 -0.50 -0.04 0.00 -0.05 -0.03 0.00 4 1 0.58 -0.36 0.00 -0.01 0.49 0.00 0.10 -0.07 0.00 5 1 0.58 0.36 0.00 0.01 0.49 0.00 0.10 0.07 0.00 6 6 -0.02 0.04 0.00 0.00 -0.03 0.00 0.51 0.27 0.00 7 6 -0.02 -0.04 0.00 0.00 -0.03 0.00 0.51 -0.27 0.00 8 8 0.03 0.01 0.00 0.03 0.03 0.00 -0.35 -0.15 0.00 9 8 0.03 -0.01 0.00 -0.03 0.03 0.00 -0.35 0.15 0.00 19 20 21 A A A Frequencies -- 1928.5812 3264.1272 3283.9048 Red. masses -- 12.6082 1.0895 1.1088 Frc consts -- 27.6300 6.8392 7.0448 IR Inten -- 56.7784 0.1187 0.1637 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.04 -0.03 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 3 6 -0.04 -0.03 0.00 -0.04 0.05 0.00 0.05 -0.05 0.00 4 1 -0.12 0.07 0.00 0.45 0.54 0.00 0.45 0.54 0.00 5 1 0.12 0.07 0.00 0.45 -0.54 0.00 -0.45 0.54 0.00 6 6 0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.54 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 -0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.33 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 263.73736 737.452241001.18959 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00017 Z 0.00000 -0.00017 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32841 0.11745 0.08651 Rotational constants (GHZ): 6.84295 2.44727 1.80260 Zero-point vibrational energy 146729.4 (Joules/Mol) 35.06918 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.56 380.18 576.10 803.26 915.64 (Kelvin) 920.46 1011.44 1096.55 1228.00 1261.65 1311.88 1406.35 1532.88 1562.47 1838.51 1930.03 2396.34 2685.71 2774.79 4696.35 4724.80 Zero-point correction= 0.055886 (Hartree/Particle) Thermal correction to Energy= 0.061070 Thermal correction to Enthalpy= 0.062014 Thermal correction to Gibbs Free Energy= 0.026814 Sum of electronic and zero-point Energies= -379.233658 Sum of electronic and thermal Energies= -379.228475 Sum of electronic and thermal Enthalpies= -379.227531 Sum of electronic and thermal Free Energies= -379.262731 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.322 18.570 74.084 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.768 Vibrational 36.544 12.608 7.659 Vibration 1 0.625 1.882 2.459 Vibration 2 0.671 1.738 1.634 Vibration 3 0.766 1.469 0.961 Vibration 4 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.463939D-12 -12.333539 -28.399023 Total V=0 0.235676D+14 13.372316 30.790896 Vib (Bot) 0.770206D-25 -25.113393 -57.825725 Vib (Bot) 1 0.120113D+01 0.079590 0.183263 Vib (Bot) 2 0.733516D+00 -0.134591 -0.309906 Vib (Bot) 3 0.445006D+00 -0.351634 -0.809668 Vib (Bot) 4 0.278851D+00 -0.554628 -1.277077 Vib (V=0) 0.391257D+01 0.592462 1.364194 Vib (V=0) 1 0.180104D+01 0.255524 0.588366 Vib (V=0) 2 0.138772D+01 0.142302 0.327662 Vib (V=0) 3 0.116935D+01 0.067945 0.156448 Vib (V=0) 4 0.107250D+01 0.030398 0.069994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.157964D+06 5.198557 11.970121 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000022 -0.000194791 0.000030969 2 6 -0.000081620 -0.000067739 0.000022178 3 6 0.000081644 -0.000067799 0.000008121 4 1 0.000000050 0.000000593 0.000000483 5 1 -0.000000050 0.000000594 -0.000001774 6 6 -0.000076516 0.000136766 -0.000028407 7 6 0.000076328 0.000136917 -0.000064953 8 8 0.000098666 0.000027782 0.000010253 9 8 -0.000098480 0.000027677 0.000023130 ------------------------------------------------------------------- Cartesian Forces: Max 0.000194791 RMS 0.000071426 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117010 RMS 0.000044493 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01255 0.01285 0.01738 0.01993 0.05506 Eigenvalues --- 0.05931 0.09192 0.10199 0.13150 0.20995 Eigenvalues --- 0.21827 0.23550 0.24832 0.30056 0.31219 Eigenvalues --- 0.34338 0.37709 0.37782 0.59016 0.93188 Eigenvalues --- 0.94316 Angle between quadratic step and forces= 41.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015056 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00007 0.00000 0.00032 0.00032 2.63370 R2 2.63338 0.00007 0.00000 0.00032 0.00032 2.63370 R3 2.52413 -0.00011 0.00000 -0.00018 -0.00018 2.52395 R4 2.04512 0.00000 0.00000 0.00001 0.00001 2.04512 R5 2.81820 -0.00007 0.00000 -0.00031 -0.00031 2.81789 R6 2.04512 0.00000 0.00000 0.00001 0.00001 2.04512 R7 2.81820 -0.00007 0.00000 -0.00031 -0.00031 2.81789 R8 2.26357 -0.00010 0.00000 -0.00010 -0.00010 2.26347 R9 2.26357 -0.00010 0.00000 -0.00010 -0.00010 2.26347 A1 1.89616 -0.00012 0.00000 -0.00040 -0.00040 1.89576 A2 2.26581 -0.00001 0.00000 0.00000 0.00000 2.26581 A3 1.88725 0.00002 0.00000 0.00005 0.00005 1.88730 A4 2.13012 -0.00001 0.00000 -0.00005 -0.00005 2.13008 A5 2.26581 -0.00001 0.00000 0.00000 0.00000 2.26581 A6 1.88725 0.00002 0.00000 0.00005 0.00005 1.88730 A7 2.13012 -0.00001 0.00000 -0.00005 -0.00005 2.13008 A8 1.87706 0.00004 0.00000 0.00015 0.00015 1.87721 A9 2.14176 -0.00003 0.00000 -0.00013 -0.00013 2.14164 A10 2.26436 -0.00001 0.00000 -0.00002 -0.00002 2.26434 A11 1.87706 0.00004 0.00000 0.00015 0.00015 1.87721 A12 2.14176 -0.00003 0.00000 -0.00013 -0.00013 2.14164 A13 2.26436 -0.00001 0.00000 -0.00002 -0.00002 2.26434 D1 0.00022 -0.00001 0.00000 -0.00022 -0.00022 0.00000 D2 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D3 -0.00027 0.00002 0.00000 0.00026 0.00026 0.00000 D4 -3.14138 -0.00001 0.00000 -0.00021 -0.00021 3.14159 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14155 0.00000 0.00000 0.00004 0.00004 3.14159 D7 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D8 -0.00007 0.00001 0.00000 0.00007 0.00007 0.00000 D9 0.00021 -0.00001 0.00000 -0.00021 -0.00021 0.00000 D10 3.14128 0.00002 0.00000 0.00031 0.00031 -3.14159 D11 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 -3.14159 D12 -0.00034 0.00002 0.00000 0.00034 0.00034 0.00000 D13 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D14 -3.14141 -0.00001 0.00000 -0.00018 -0.00018 3.14159 D15 3.14146 0.00001 0.00000 0.00013 0.00013 3.14159 D16 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-1.147046D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3935 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.3935 -DE/DX = 0.0001 ! ! R3 R(2,3) 1.3357 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0822 -DE/DX = 0.0 ! ! R5 R(2,7) 1.4913 -DE/DX = -0.0001 ! ! R6 R(3,5) 1.0822 -DE/DX = 0.0 ! ! R7 R(3,6) 1.4913 -DE/DX = -0.0001 ! ! R8 R(6,8) 1.1978 -DE/DX = -0.0001 ! ! R9 R(7,9) 1.1978 -DE/DX = -0.0001 ! ! A1 A(6,1,7) 108.6418 -DE/DX = -0.0001 ! ! A2 A(3,2,4) 129.8215 -DE/DX = 0.0 ! ! A3 A(3,2,7) 108.1314 -DE/DX = 0.0 ! ! A4 A(4,2,7) 122.0471 -DE/DX = 0.0 ! ! A5 A(2,3,5) 129.8215 -DE/DX = 0.0 ! ! A6 A(2,3,6) 108.1314 -DE/DX = 0.0 ! ! A7 A(5,3,6) 122.0471 -DE/DX = 0.0 ! ! A8 A(1,6,3) 107.5477 -DE/DX = 0.0 ! ! A9 A(1,6,8) 122.7139 -DE/DX = 0.0 ! ! A10 A(3,6,8) 129.7384 -DE/DX = 0.0 ! ! A11 A(1,7,2) 107.5477 -DE/DX = 0.0 ! ! A12 A(1,7,9) 122.7139 -DE/DX = 0.0 ! ! A13 A(2,7,9) 129.7384 -DE/DX = 0.0 ! ! D1 D(7,1,6,3) 0.0128 -DE/DX = 0.0 ! ! D2 D(7,1,6,8) -180.0016 -DE/DX = 0.0 ! ! D3 D(6,1,7,2) -0.0152 -DE/DX = 0.0 ! ! D4 D(6,1,7,9) 180.0121 -DE/DX = 0.0 ! ! D5 D(4,2,3,5) 0.0001 -DE/DX = 0.0 ! ! D6 D(4,2,3,6) 179.9977 -DE/DX = 0.0 ! ! D7 D(7,2,3,5) -180.0016 -DE/DX = 0.0 ! ! D8 D(7,2,3,6) -0.004 -DE/DX = 0.0 ! ! D9 D(3,2,7,1) 0.012 -DE/DX = 0.0 ! ! D10 D(3,2,7,9) -180.0179 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) -179.9895 -DE/DX = 0.0 ! ! D12 D(4,2,7,9) -0.0194 -DE/DX = 0.0 ! ! D13 D(2,3,6,1) -0.0052 -DE/DX = 0.0 ! ! D14 D(2,3,6,8) 180.0105 -DE/DX = 0.0 ! ! D15 D(5,3,6,1) 179.9926 -DE/DX = 0.0 ! ! 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OLD HORSE! WHAT BROUGHT YOU HERE? FROM SACARAP' TO PORTLAND PIER I'VE CARTED STONE THIS MANY A YEAR; TILL, KILLED BY BLOWS AND SORE ABUSE, THEY SALTED ME DOWN FOR SAILORS' USE. THE SAILORS THEY DO ME DESPISE; THEY TURN ME OVER AND DAMN MY EYES; CUT OFF MY MEAT, AND SCRAPE MY BONES, AND PITCH ME OVER TO DAVY JONES. SAILORS' COMPLAINT ABOUT THE BEEF SERVED ON SHIPBOARD, CIRCA 1835. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 04 15:51:44 2015.