Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/135318/Gau-1959150.inp" -scrdir="/scratch/webmo-1704971/135318/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1959151. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-May-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 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=4,6=6,7=112,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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; --------------------- C4H4O4 maleic acid Cs --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 O 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 C 1 B7 2 A6 3 D5 0 O 8 B8 1 A7 2 D6 0 H 9 B9 8 A8 1 D7 0 O 8 B10 1 A9 2 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.33938 B2 1.50719 B3 1.32802 B4 0.98878 B5 1.20786 B6 1.08389 B7 1.47427 B8 1.3419 B9 0.97106 B10 1.21833 B11 1.08335 A1 133.71413 A2 120.41165 A3 111.9787 A4 117.64022 A5 116.68504 A6 128.18709 A7 111.29745 A8 107.63585 A9 127.2885 A10 118.00891 D1 0. D2 0. D3 180. D4 180. D5 0. D6 180. D7 180. D8 0. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 estimate D2E/DX2 ! ! R2 R(1,8) 1.4743 estimate D2E/DX2 ! ! R3 R(1,12) 1.0834 estimate D2E/DX2 ! ! R4 R(2,3) 1.5072 estimate D2E/DX2 ! ! R5 R(2,7) 1.0839 estimate D2E/DX2 ! ! R6 R(3,4) 1.328 estimate D2E/DX2 ! ! R7 R(3,6) 1.2079 estimate D2E/DX2 ! ! R8 R(4,5) 0.9888 estimate D2E/DX2 ! ! R9 R(8,9) 1.3419 estimate D2E/DX2 ! ! R10 R(8,11) 1.2183 estimate D2E/DX2 ! ! R11 R(9,10) 0.9711 estimate D2E/DX2 ! ! A1 A(2,1,8) 128.1871 estimate D2E/DX2 ! ! A2 A(2,1,12) 118.0089 estimate D2E/DX2 ! ! A3 A(8,1,12) 113.804 estimate D2E/DX2 ! ! A4 A(1,2,3) 133.7141 estimate D2E/DX2 ! ! A5 A(1,2,7) 116.685 estimate D2E/DX2 ! ! A6 A(3,2,7) 109.6008 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.4116 estimate D2E/DX2 ! ! A8 A(2,3,6) 117.6402 estimate D2E/DX2 ! ! A9 A(4,3,6) 121.9481 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.9787 estimate D2E/DX2 ! ! A11 A(1,8,9) 111.2974 estimate D2E/DX2 ! ! A12 A(1,8,11) 127.2885 estimate D2E/DX2 ! ! A13 A(9,8,11) 121.414 estimate D2E/DX2 ! ! A14 A(8,9,10) 107.6359 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,7) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 180.0 estimate D2E/DX2 ! ! D6 D(2,1,8,11) 0.0 estimate D2E/DX2 ! ! D7 D(12,1,8,9) 0.0 estimate D2E/DX2 ! ! D8 D(12,1,8,11) 180.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,6) 180.0 estimate D2E/DX2 ! ! D11 D(7,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(6,3,4,5) 180.0 estimate D2E/DX2 ! ! D15 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 51 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.339383 3 6 0 1.089389 0.000000 2.380940 4 8 0 2.366761 0.000000 2.017692 5 1 0 2.471909 0.000000 1.034521 6 8 0 0.754962 0.000000 3.541575 7 1 0 -0.968447 0.000000 1.826145 8 6 0 1.158771 0.000000 -0.911440 9 8 0 0.768911 0.000000 -2.195455 10 1 0 1.568945 0.000000 -2.745827 11 8 0 2.338161 0.000000 -0.605893 12 1 0 -0.956462 0.000000 -0.508751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339383 0.000000 3 C 2.618328 1.507186 0.000000 4 O 3.110087 2.462044 1.328017 0.000000 5 H 2.679658 2.490638 1.929821 0.988778 0.000000 6 O 3.621149 2.328006 1.207855 2.218133 3.038623 7 H 2.067050 1.083894 2.131311 3.340704 3.530258 8 C 1.474270 2.531592 3.293111 3.168447 2.347573 9 O 2.326208 3.617500 4.587602 4.505966 3.651431 10 H 3.162461 4.376133 5.149147 4.829868 3.886692 11 O 2.415389 3.041562 3.237376 2.623741 1.645857 12 H 1.083350 2.080966 3.540596 4.174533 3.759710 6 7 8 9 10 6 O 0.000000 7 H 2.431633 0.000000 8 C 4.471287 3.466904 0.000000 9 O 5.737046 4.380830 1.341896 0.000000 10 H 6.339873 5.228890 1.879686 0.971064 0.000000 11 O 4.439371 4.104688 1.218327 2.233663 2.273986 12 H 4.397057 2.334926 2.153223 2.412858 3.373751 11 12 11 O 0.000000 12 H 3.296056 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.265545 -0.000000 2 6 0 1.154218 0.586039 -0.000000 3 6 0 1.499106 -0.881156 0.000000 4 8 0 0.538030 -1.797650 0.000000 5 1 0 -0.362566 -1.389472 0.000000 6 8 0 2.668951 -1.181784 0.000000 7 1 0 2.065006 1.173654 -0.000000 8 6 0 -1.373313 0.729369 -0.000000 9 8 0 -2.282030 1.716748 -0.000000 10 1 0 -3.162195 1.306535 -0.000000 11 8 0 -1.708344 -0.441987 0.000000 12 1 0 0.046822 2.347883 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3989861 1.2360685 1.0057968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2851820483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 240 RedAO= T EigKep= 1.07D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (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') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.893555077 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0034 ********************************************************************** 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') (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') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (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 -- -19.22040 -19.16943 -19.16476 -19.11796 -10.36137 Alpha occ. eigenvalues -- -10.31934 -10.24070 -10.23776 -1.16555 -1.11201 Alpha occ. eigenvalues -- -1.07465 -1.02941 -0.84855 -0.73697 -0.65414 Alpha occ. eigenvalues -- -0.61789 -0.58198 -0.55045 -0.50573 -0.50137 Alpha occ. eigenvalues -- -0.48228 -0.46036 -0.45500 -0.43935 -0.40097 Alpha occ. eigenvalues -- -0.37948 -0.34041 -0.33321 -0.32147 -0.29287 Alpha virt. eigenvalues -- -0.11961 -0.02238 -0.00849 -0.00226 0.02771 Alpha virt. eigenvalues -- 0.04184 0.04435 0.05793 0.06261 0.07050 Alpha virt. eigenvalues -- 0.07674 0.09247 0.09451 0.10051 0.11145 Alpha virt. eigenvalues -- 0.12551 0.13698 0.13870 0.14439 0.17087 Alpha virt. eigenvalues -- 0.17227 0.17332 0.19372 0.20210 0.20802 Alpha virt. eigenvalues -- 0.21787 0.22685 0.23730 0.24510 0.25713 Alpha virt. eigenvalues -- 0.26364 0.28058 0.28408 0.29277 0.29988 Alpha virt. eigenvalues -- 0.30758 0.30917 0.32032 0.33704 0.34305 Alpha virt. eigenvalues -- 0.36689 0.38300 0.39495 0.40989 0.43948 Alpha virt. eigenvalues -- 0.46992 0.47384 0.49468 0.50096 0.52964 Alpha virt. eigenvalues -- 0.54715 0.54862 0.56098 0.59298 0.60073 Alpha virt. eigenvalues -- 0.60983 0.62887 0.63619 0.66667 0.68864 Alpha virt. eigenvalues -- 0.71522 0.71836 0.72291 0.74361 0.76305 Alpha virt. eigenvalues -- 0.78957 0.80225 0.80393 0.83520 0.88392 Alpha virt. eigenvalues -- 0.89218 0.95655 0.96242 0.98750 1.00688 Alpha virt. eigenvalues -- 1.03741 1.05248 1.05262 1.05693 1.06585 Alpha virt. eigenvalues -- 1.07761 1.09424 1.12359 1.14113 1.16926 Alpha virt. eigenvalues -- 1.17335 1.18118 1.22711 1.23550 1.23872 Alpha virt. eigenvalues -- 1.28420 1.30762 1.31246 1.32764 1.34961 Alpha virt. eigenvalues -- 1.41750 1.48471 1.50017 1.51146 1.53838 Alpha virt. eigenvalues -- 1.54101 1.56349 1.61561 1.62176 1.65763 Alpha virt. eigenvalues -- 1.67901 1.71675 1.73565 1.76519 1.80835 Alpha virt. eigenvalues -- 1.82942 1.86453 1.88887 1.92489 1.93720 Alpha virt. eigenvalues -- 2.04871 2.08876 2.10995 2.13581 2.20693 Alpha virt. eigenvalues -- 2.23207 2.25927 2.29481 2.33757 2.37861 Alpha virt. eigenvalues -- 2.45796 2.52136 2.55509 2.61373 2.63177 Alpha virt. eigenvalues -- 2.64318 2.67568 2.67805 2.69415 2.76504 Alpha virt. eigenvalues -- 2.78710 2.78771 2.84026 2.89142 2.91127 Alpha virt. eigenvalues -- 2.98852 3.08395 3.09738 3.14008 3.16474 Alpha virt. eigenvalues -- 3.17833 3.27793 3.29865 3.30364 3.33290 Alpha virt. eigenvalues -- 3.35680 3.38851 3.41106 3.43187 3.47994 Alpha virt. eigenvalues -- 3.50660 3.51996 3.60267 3.60435 3.64585 Alpha virt. eigenvalues -- 3.67337 3.71932 3.74121 3.78363 3.89754 Alpha virt. eigenvalues -- 3.91332 3.92382 4.27302 4.37322 4.78430 Alpha virt. eigenvalues -- 4.90651 4.95928 5.00771 5.04653 5.19413 Alpha virt. eigenvalues -- 5.26660 5.42828 5.50483 5.78521 5.86809 Alpha virt. eigenvalues -- 6.07114 6.15106 6.70616 6.75316 6.77353 Alpha virt. eigenvalues -- 6.80700 6.87558 6.90735 6.96241 6.98796 Alpha virt. eigenvalues -- 6.99943 7.02661 7.03395 7.06050 7.11087 Alpha virt. eigenvalues -- 7.14736 7.22673 7.23897 7.26312 7.34498 Alpha virt. eigenvalues -- 7.37385 7.42443 23.76302 23.98218 24.08161 Alpha virt. eigenvalues -- 24.14515 49.87880 49.93021 49.99489 50.03542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.745671 -2.230128 -0.517002 -0.010663 -0.054501 0.079754 2 C -2.230128 7.606499 0.765328 -0.009588 0.062902 -0.113685 3 C -0.517002 0.765328 4.943612 0.240696 0.018297 0.350397 4 O -0.010663 -0.009588 0.240696 8.041313 0.258239 -0.047171 5 H -0.054501 0.062902 0.018297 0.258239 0.294801 -0.000688 6 O 0.079754 -0.113685 0.350397 -0.047171 -0.000688 8.152543 7 H -0.131962 0.481240 -0.035159 0.008027 -0.000598 0.006620 8 C 0.713093 -0.482904 -0.135146 0.019490 -0.021484 0.008500 9 O -0.037932 0.047654 0.004584 -0.000669 0.000268 0.000084 10 H -0.014883 -0.021318 -0.001346 -0.000020 0.000298 -0.000007 11 O 0.067259 -0.078634 -0.015178 -0.012802 0.030673 0.001067 12 H 0.429225 -0.074203 0.011483 -0.000639 -0.000132 -0.000906 7 8 9 10 11 12 1 C -0.131962 0.713093 -0.037932 -0.014883 0.067259 0.429225 2 C 0.481240 -0.482904 0.047654 -0.021318 -0.078634 -0.074203 3 C -0.035159 -0.135146 0.004584 -0.001346 -0.015178 0.011483 4 O 0.008027 0.019490 -0.000669 -0.000020 -0.012802 -0.000639 5 H -0.000598 -0.021484 0.000268 0.000298 0.030673 -0.000132 6 O 0.006620 0.008500 0.000084 -0.000007 0.001067 -0.000906 7 H 0.540324 0.013488 -0.000773 0.000037 -0.000139 -0.011636 8 C 0.013488 4.824749 0.233413 0.024466 0.342015 -0.035938 9 O -0.000773 0.233413 7.951299 0.254580 -0.078253 0.007829 10 H 0.000037 0.024466 0.254580 0.424327 0.021360 -0.000462 11 O -0.000139 0.342015 -0.078253 0.021360 8.264991 0.004347 12 H -0.011636 -0.035938 0.007829 -0.000462 0.004347 0.549547 Mulliken charges: 1 1 C -0.037932 2 C 0.046837 3 C 0.369435 4 O -0.486214 5 H 0.411926 6 O -0.436507 7 H 0.130530 8 C 0.496258 9 O -0.382083 10 H 0.312968 11 O -0.546705 12 H 0.121486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083554 2 C 0.177367 3 C 0.369435 4 O -0.074288 6 O -0.436507 8 C 0.496258 9 O -0.069115 11 O -0.546705 Electronic spatial extent (au): = 1047.8536 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8452 Y= 4.4107 Z= -0.0000 Tot= 5.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3244 YY= -49.9867 ZZ= -45.4065 XY= 4.3978 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2481 YY= -2.4141 ZZ= 2.1660 XY= 4.3978 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.4923 YYY= 7.2607 ZZZ= -0.0000 XYY= -6.9174 XXY= 27.0891 XXZ= -0.0000 XZZ= -2.3281 YZZ= -2.9024 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.6660 YYYY= -467.7929 ZZZZ= -43.3697 XXXY= 145.4126 XXXZ= -0.0000 YYYX= 181.0258 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -220.0632 XXZZ= -136.0094 YYZZ= -83.9421 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 47.7973 N-N= 3.562851820483D+02 E-N=-1.783006110839D+03 KE= 4.543495735685D+02 Symmetry A' KE= 4.354430599097D+02 Symmetry A" KE= 1.890651365885D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005164 0.000000000 0.000004148 2 6 -0.000009171 -0.000000000 -0.000025760 3 6 -0.000007157 0.000000000 0.000009450 4 8 0.000023126 -0.000000000 -0.000010632 5 1 -0.000004157 0.000000000 0.000004879 6 8 -0.000010559 0.000000000 0.000016198 7 1 0.000003760 0.000000000 0.000003896 8 6 0.000014426 0.000000000 0.000018877 9 8 0.000004187 -0.000000000 -0.000007944 10 1 -0.000005624 0.000000000 0.000005841 11 8 -0.000001260 -0.000000000 -0.000022745 12 1 -0.000002406 0.000000000 0.000003793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025760 RMS 0.000009537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032430 RMS 0.000011538 Search for a local minimum. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.01106 0.01367 0.01516 0.01839 Eigenvalues --- 0.02030 0.02460 0.02644 0.02891 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31635 Eigenvalues --- 0.35234 0.35528 0.35593 0.49717 0.53160 Eigenvalues --- 0.56782 0.57343 0.59977 0.96128 1.00973 RFO step: Lambda=-2.08040799D-08 EMin= 6.70893763D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026133 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.70D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53107 -0.00000 0.00000 -0.00000 -0.00000 2.53106 R2 2.78597 0.00001 0.00000 0.00004 0.00004 2.78600 R3 2.04724 0.00000 0.00000 0.00000 0.00000 2.04724 R4 2.84817 0.00001 0.00000 0.00005 0.00005 2.84821 R5 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R6 2.50959 0.00002 0.00000 0.00003 0.00003 2.50962 R7 2.28252 0.00002 0.00000 0.00002 0.00002 2.28253 R8 1.86852 -0.00001 0.00000 -0.00001 -0.00001 1.86851 R9 2.53582 0.00000 0.00000 0.00000 0.00000 2.53582 R10 2.30230 -0.00001 0.00000 -0.00001 -0.00001 2.30230 R11 1.83504 -0.00001 0.00000 -0.00001 -0.00001 1.83503 A1 2.23729 0.00003 0.00000 0.00013 0.00013 2.23742 A2 2.05964 -0.00002 0.00000 -0.00009 -0.00009 2.05955 A3 1.98625 -0.00001 0.00000 -0.00004 -0.00004 1.98622 A4 2.33375 0.00003 0.00000 0.00012 0.00012 2.33388 A5 2.03654 -0.00001 0.00000 -0.00003 -0.00003 2.03651 A6 1.91290 -0.00002 0.00000 -0.00009 -0.00009 1.91280 A7 2.10158 -0.00000 0.00000 -0.00000 -0.00000 2.10158 A8 2.05321 -0.00001 0.00000 -0.00003 -0.00003 2.05318 A9 2.12840 0.00001 0.00000 0.00003 0.00003 2.12842 A10 1.95440 -0.00001 0.00000 -0.00004 -0.00004 1.95435 A11 1.94251 -0.00002 0.00000 -0.00006 -0.00006 1.94245 A12 2.22160 0.00003 0.00000 0.00013 0.00013 2.22173 A13 2.11907 -0.00002 0.00000 -0.00007 -0.00007 2.11901 A14 1.87860 -0.00000 0.00000 -0.00002 -0.00002 1.87858 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000261 0.001200 YES Predicted change in Energy=-1.040204D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4743 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.328 -DE/DX = 0.0 ! ! R7 R(3,6) 1.2079 -DE/DX = 0.0 ! ! R8 R(4,5) 0.9888 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3419 -DE/DX = 0.0 ! ! R10 R(8,11) 1.2183 -DE/DX = 0.0 ! ! R11 R(9,10) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,8) 128.1871 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.0089 -DE/DX = 0.0 ! ! A3 A(8,1,12) 113.804 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.7141 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.685 -DE/DX = 0.0 ! ! A6 A(3,2,7) 109.6008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4116 -DE/DX = 0.0 ! ! A8 A(2,3,6) 117.6402 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.9481 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9787 -DE/DX = 0.0 ! ! A11 A(1,8,9) 111.2974 -DE/DX = 0.0 ! ! A12 A(1,8,11) 127.2885 -DE/DX = 0.0 ! ! A13 A(9,8,11) 121.414 -DE/DX = 0.0 ! ! A14 A(8,9,10) 107.6359 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(12,1,8,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(6,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 6 0 0.000000 0.000000 1.339383 3 6 0 1.089389 0.000000 2.380940 4 8 0 2.366761 0.000000 2.017692 5 1 0 2.471909 0.000000 1.034521 6 8 0 0.754962 0.000000 3.541575 7 1 0 -0.968447 0.000000 1.826145 8 6 0 1.158771 -0.000000 -0.911440 9 8 0 0.768911 -0.000000 -2.195455 10 1 0 1.568945 -0.000000 -2.745827 11 8 0 2.338161 -0.000000 -0.605893 12 1 0 -0.956462 -0.000000 -0.508751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339383 0.000000 3 C 2.618328 1.507186 0.000000 4 O 3.110087 2.462044 1.328017 0.000000 5 H 2.679658 2.490638 1.929821 0.988778 0.000000 6 O 3.621149 2.328006 1.207855 2.218133 3.038623 7 H 2.067050 1.083894 2.131311 3.340704 3.530258 8 C 1.474270 2.531592 3.293111 3.168447 2.347573 9 O 2.326208 3.617500 4.587602 4.505966 3.651431 10 H 3.162461 4.376133 5.149147 4.829868 3.886692 11 O 2.415389 3.041562 3.237376 2.623741 1.645857 12 H 1.083350 2.080966 3.540596 4.174533 3.759710 6 7 8 9 10 6 O 0.000000 7 H 2.431633 0.000000 8 C 4.471287 3.466904 0.000000 9 O 5.737046 4.380830 1.341896 0.000000 10 H 6.339873 5.228890 1.879686 0.971064 0.000000 11 O 4.439371 4.104688 1.218327 2.233663 2.273986 12 H 4.397057 2.334926 2.153223 2.412858 3.373751 11 12 11 O 0.000000 12 H 3.296056 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.265545 -0.000000 2 6 0 1.154218 0.586039 -0.000000 3 6 0 1.499106 -0.881156 -0.000000 4 8 0 0.538030 -1.797650 0.000000 5 1 0 -0.362566 -1.389472 0.000000 6 8 0 2.668951 -1.181784 -0.000000 7 1 0 2.065006 1.173654 -0.000000 8 6 0 -1.373313 0.729369 0.000000 9 8 0 -2.282030 1.716748 0.000000 10 1 0 -3.162195 1.306535 0.000000 11 8 0 -1.708344 -0.441987 0.000000 12 1 0 0.046822 2.347883 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3989861 1.2360685 1.0057968 B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 O,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 C,1,B7,2,A6,3,D5,0 O,8,B8,1,A7,2,D6,0 H,9,B9,8,A8,1,D7,0 O,8,B10,1,A9,2,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.33938329 B2=1.50718576 B3=1.32801669 B4=0.98877825 B5=1.20785534 B6=1.08389398 B7=1.47427043 B8=1.34189563 B9=0.97106392 B10=1.21832699 B11=1.08335029 A1=133.7141278 A2=120.4116474 A3=111.9786994 A4=117.6402244 A5=116.6850407 A6=128.1870932 A7=111.2974463 A8=107.6358526 A9=127.2885041 A10=118.0089064 D1=0. D2=0. D3=180. D4=180. D5=0. D6=180. D7=180. D8=0. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H4O4\BESSELMAN\25-May -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H4O4 mal eic acid Cs\\0,1\C,0.,0.,0.\C,0.,0.,1.339383289\C,1.0893889932,0.,2.38 09400669\O,2.3667610444,0.,2.0176922566\H,2.4719094299,0.,1.034520729\ O,0.7549616103,0.,3.5415747394\H,-0.9684469943,0.,1.8261446142\C,1.158 7709251,0.,-0.9114402016\O,0.7689109319,0.,-2.1954546338\H,1.568945273 3,0.,-2.7458274034\O,2.3381612959,0.,-0.6058931465\H,-0.9564624573,0., -0.5087508372\\Version=ES64L-G16RevC.01\State=1-A'\HF=-455.8935551\RMS D=2.002e-09\RMSF=9.537e-06\Dipole=-0.7278941,0.,-2.1840519\Quadrupole= 1.5735156,1.610389,-3.1839046,0.,-2.4519077,0.\PG=CS [SG(C4H4O4)]\\@ The archive entry for this job was punched. READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 2 minutes 11.5 seconds. Elapsed time: 0 days 0 hours 2 minutes 11.9 seconds. File lengths (MBytes): RWF= 36 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:05:47 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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: "/scratch/webmo-1704971/135318/Gau-1959151.chk" --------------------- C4H4O4 maleic acid Cs --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.339383289 C,0,1.0893889932,0.,2.3809400669 O,0,2.3667610444,0.,2.0176922566 H,0,2.4719094299,0.,1.034520729 O,0,0.7549616103,0.,3.5415747394 H,0,-0.9684469943,0.,1.8261446142 C,0,1.1587709251,0.,-0.9114402016 O,0,0.7689109319,0.,-2.1954546338 H,0,1.5689452733,0.,-2.7458274034 O,0,2.3381612959,0.,-0.6058931465 H,0,-0.9564624573,0.,-0.5087508372 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.4743 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0834 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5072 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0839 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.328 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.2079 calculate D2E/DX2 analytically ! ! R8 R(4,5) 0.9888 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.3419 calculate D2E/DX2 analytically ! ! R10 R(8,11) 1.2183 calculate D2E/DX2 analytically ! ! R11 R(9,10) 0.9711 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 128.1871 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 118.0089 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 113.804 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 133.7141 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 116.685 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 109.6008 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4116 calculate D2E/DX2 analytically ! ! A8 A(2,3,6) 117.6402 calculate D2E/DX2 analytically ! ! A9 A(4,3,6) 121.9481 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 111.9787 calculate D2E/DX2 analytically ! ! A11 A(1,8,9) 111.2974 calculate D2E/DX2 analytically ! ! A12 A(1,8,11) 127.2885 calculate D2E/DX2 analytically ! ! A13 A(9,8,11) 121.414 calculate D2E/DX2 analytically ! ! A14 A(8,9,10) 107.6359 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,11) 0.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,8,9) 0.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,8,11) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(6,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D15 D(1,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D16 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 6 0 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 -0.000000 1.339383 3 6 0 1.089389 0.000000 2.380940 4 8 0 2.366761 0.000000 2.017692 5 1 0 2.471909 0.000000 1.034521 6 8 0 0.754962 0.000000 3.541575 7 1 0 -0.968447 -0.000000 1.826145 8 6 0 1.158771 -0.000000 -0.911440 9 8 0 0.768911 -0.000000 -2.195455 10 1 0 1.568945 -0.000000 -2.745827 11 8 0 2.338161 0.000000 -0.605893 12 1 0 -0.956462 -0.000000 -0.508751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339383 0.000000 3 C 2.618328 1.507186 0.000000 4 O 3.110087 2.462044 1.328017 0.000000 5 H 2.679658 2.490638 1.929821 0.988778 0.000000 6 O 3.621149 2.328006 1.207855 2.218133 3.038623 7 H 2.067050 1.083894 2.131311 3.340704 3.530258 8 C 1.474270 2.531592 3.293111 3.168447 2.347573 9 O 2.326208 3.617500 4.587602 4.505966 3.651431 10 H 3.162461 4.376133 5.149147 4.829868 3.886692 11 O 2.415389 3.041562 3.237376 2.623741 1.645857 12 H 1.083350 2.080966 3.540596 4.174533 3.759710 6 7 8 9 10 6 O 0.000000 7 H 2.431633 0.000000 8 C 4.471287 3.466904 0.000000 9 O 5.737046 4.380830 1.341896 0.000000 10 H 6.339873 5.228890 1.879686 0.971064 0.000000 11 O 4.439371 4.104688 1.218327 2.233663 2.273986 12 H 4.397057 2.334926 2.153223 2.412858 3.373751 11 12 11 O 0.000000 12 H 3.296056 0.000000 Stoichiometry C4H4O4 Framework group CS[SG(C4H4O4)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.265545 0.000000 2 6 0 1.154218 0.586039 0.000000 3 6 0 1.499106 -0.881156 0.000000 4 8 0 0.538030 -1.797650 0.000000 5 1 0 -0.362566 -1.389472 0.000000 6 8 0 2.668951 -1.181784 0.000000 7 1 0 2.065006 1.173654 0.000000 8 6 0 -1.373313 0.729369 0.000000 9 8 0 -2.282030 1.716748 0.000000 10 1 0 -3.162195 1.306535 0.000000 11 8 0 -1.708344 -0.441987 0.000000 12 1 0 0.046822 2.347883 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3989861 1.2360685 1.0057968 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 188 symmetry adapted cartesian basis functions of A' symmetry. There are 68 symmetry adapted cartesian basis functions of A" symmetry. There are 172 symmetry adapted basis functions of A' symmetry. There are 68 symmetry adapted basis functions of A" symmetry. 240 basis functions, 368 primitive gaussians, 256 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 356.2851820483 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 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= 240 RedAO= T EigKep= 1.07D-05 NBF= 172 68 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 172 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/135318/Gau-1959151.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (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') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -455.893555077 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 240 NBasis= 240 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 240 NOA= 30 NOB= 30 NVA= 210 NVB= 210 **** Warning!!: The largest alpha MO coefficient is 0.83832220D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 1.62D-14 2.56D-09 XBig12= 1.05D+02 6.97D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.62D-14 2.56D-09 XBig12= 3.68D+01 1.69D+00. 36 vectors produced by pass 2 Test12= 1.62D-14 2.56D-09 XBig12= 1.09D+00 1.88D-01. 36 vectors produced by pass 3 Test12= 1.62D-14 2.56D-09 XBig12= 4.42D-03 1.21D-02. 36 vectors produced by pass 4 Test12= 1.62D-14 2.56D-09 XBig12= 1.14D-05 3.42D-04. 36 vectors produced by pass 5 Test12= 1.62D-14 2.56D-09 XBig12= 2.35D-08 1.81D-05. 14 vectors produced by pass 6 Test12= 1.62D-14 2.56D-09 XBig12= 3.45D-11 8.58D-07. 3 vectors produced by pass 7 Test12= 1.62D-14 2.56D-09 XBig12= 4.75D-14 2.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 233 with 39 vectors. Isotropic polarizability for W= 0.000000 64.52 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') (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') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (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 -- -19.22040 -19.16943 -19.16476 -19.11796 -10.36137 Alpha occ. eigenvalues -- -10.31934 -10.24070 -10.23776 -1.16555 -1.11201 Alpha occ. eigenvalues -- -1.07465 -1.02941 -0.84855 -0.73697 -0.65414 Alpha occ. eigenvalues -- -0.61789 -0.58198 -0.55045 -0.50573 -0.50137 Alpha occ. eigenvalues -- -0.48228 -0.46036 -0.45500 -0.43935 -0.40097 Alpha occ. eigenvalues -- -0.37948 -0.34041 -0.33321 -0.32147 -0.29287 Alpha virt. eigenvalues -- -0.11961 -0.02238 -0.00849 -0.00226 0.02771 Alpha virt. eigenvalues -- 0.04184 0.04435 0.05793 0.06261 0.07050 Alpha virt. eigenvalues -- 0.07674 0.09247 0.09451 0.10051 0.11145 Alpha virt. eigenvalues -- 0.12551 0.13698 0.13870 0.14439 0.17087 Alpha virt. eigenvalues -- 0.17227 0.17332 0.19372 0.20210 0.20802 Alpha virt. eigenvalues -- 0.21787 0.22685 0.23730 0.24510 0.25713 Alpha virt. eigenvalues -- 0.26364 0.28058 0.28408 0.29277 0.29988 Alpha virt. eigenvalues -- 0.30758 0.30917 0.32032 0.33704 0.34305 Alpha virt. eigenvalues -- 0.36689 0.38300 0.39495 0.40989 0.43948 Alpha virt. eigenvalues -- 0.46992 0.47384 0.49468 0.50096 0.52964 Alpha virt. eigenvalues -- 0.54715 0.54862 0.56098 0.59298 0.60073 Alpha virt. eigenvalues -- 0.60983 0.62887 0.63619 0.66667 0.68864 Alpha virt. eigenvalues -- 0.71522 0.71836 0.72291 0.74361 0.76305 Alpha virt. eigenvalues -- 0.78957 0.80225 0.80393 0.83520 0.88392 Alpha virt. eigenvalues -- 0.89218 0.95655 0.96242 0.98750 1.00688 Alpha virt. eigenvalues -- 1.03741 1.05248 1.05262 1.05693 1.06585 Alpha virt. eigenvalues -- 1.07761 1.09424 1.12359 1.14113 1.16926 Alpha virt. eigenvalues -- 1.17335 1.18118 1.22711 1.23550 1.23872 Alpha virt. eigenvalues -- 1.28420 1.30762 1.31246 1.32764 1.34961 Alpha virt. eigenvalues -- 1.41750 1.48471 1.50017 1.51146 1.53838 Alpha virt. eigenvalues -- 1.54101 1.56349 1.61561 1.62176 1.65763 Alpha virt. eigenvalues -- 1.67901 1.71675 1.73565 1.76519 1.80835 Alpha virt. eigenvalues -- 1.82942 1.86453 1.88887 1.92489 1.93720 Alpha virt. eigenvalues -- 2.04871 2.08876 2.10995 2.13581 2.20693 Alpha virt. eigenvalues -- 2.23207 2.25927 2.29481 2.33757 2.37861 Alpha virt. eigenvalues -- 2.45796 2.52136 2.55509 2.61373 2.63177 Alpha virt. eigenvalues -- 2.64318 2.67568 2.67805 2.69415 2.76504 Alpha virt. eigenvalues -- 2.78710 2.78771 2.84026 2.89142 2.91127 Alpha virt. eigenvalues -- 2.98852 3.08395 3.09738 3.14008 3.16474 Alpha virt. eigenvalues -- 3.17833 3.27793 3.29865 3.30364 3.33290 Alpha virt. eigenvalues -- 3.35680 3.38851 3.41106 3.43187 3.47994 Alpha virt. eigenvalues -- 3.50660 3.51996 3.60267 3.60435 3.64585 Alpha virt. eigenvalues -- 3.67337 3.71932 3.74121 3.78363 3.89754 Alpha virt. eigenvalues -- 3.91332 3.92382 4.27302 4.37322 4.78430 Alpha virt. eigenvalues -- 4.90651 4.95928 5.00771 5.04653 5.19413 Alpha virt. eigenvalues -- 5.26660 5.42828 5.50483 5.78521 5.86809 Alpha virt. eigenvalues -- 6.07114 6.15106 6.70616 6.75316 6.77353 Alpha virt. eigenvalues -- 6.80700 6.87558 6.90735 6.96241 6.98796 Alpha virt. eigenvalues -- 6.99943 7.02661 7.03395 7.06050 7.11087 Alpha virt. eigenvalues -- 7.14736 7.22673 7.23897 7.26312 7.34498 Alpha virt. eigenvalues -- 7.37385 7.42443 23.76302 23.98218 24.08161 Alpha virt. eigenvalues -- 24.14515 49.87880 49.93021 49.99489 50.03542 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.745671 -2.230128 -0.517002 -0.010663 -0.054501 0.079754 2 C -2.230128 7.606499 0.765328 -0.009588 0.062902 -0.113685 3 C -0.517002 0.765328 4.943612 0.240697 0.018297 0.350397 4 O -0.010663 -0.009588 0.240697 8.041313 0.258239 -0.047171 5 H -0.054501 0.062902 0.018297 0.258239 0.294801 -0.000688 6 O 0.079754 -0.113685 0.350397 -0.047171 -0.000688 8.152543 7 H -0.131962 0.481240 -0.035159 0.008027 -0.000598 0.006620 8 C 0.713093 -0.482904 -0.135146 0.019490 -0.021484 0.008500 9 O -0.037932 0.047654 0.004584 -0.000669 0.000268 0.000084 10 H -0.014883 -0.021318 -0.001346 -0.000020 0.000298 -0.000007 11 O 0.067259 -0.078634 -0.015178 -0.012802 0.030673 0.001067 12 H 0.429225 -0.074203 0.011483 -0.000639 -0.000132 -0.000906 7 8 9 10 11 12 1 C -0.131962 0.713093 -0.037932 -0.014883 0.067259 0.429225 2 C 0.481240 -0.482904 0.047654 -0.021318 -0.078634 -0.074203 3 C -0.035159 -0.135146 0.004584 -0.001346 -0.015178 0.011483 4 O 0.008027 0.019490 -0.000669 -0.000020 -0.012802 -0.000639 5 H -0.000598 -0.021484 0.000268 0.000298 0.030673 -0.000132 6 O 0.006620 0.008500 0.000084 -0.000007 0.001067 -0.000906 7 H 0.540324 0.013488 -0.000773 0.000037 -0.000139 -0.011636 8 C 0.013488 4.824749 0.233413 0.024466 0.342015 -0.035938 9 O -0.000773 0.233413 7.951299 0.254580 -0.078253 0.007829 10 H 0.000037 0.024466 0.254580 0.424327 0.021360 -0.000462 11 O -0.000139 0.342015 -0.078253 0.021360 8.264991 0.004347 12 H -0.011636 -0.035938 0.007829 -0.000462 0.004347 0.549547 Mulliken charges: 1 1 C -0.037932 2 C 0.046837 3 C 0.369435 4 O -0.486214 5 H 0.411926 6 O -0.436507 7 H 0.130530 8 C 0.496258 9 O -0.382083 10 H 0.312968 11 O -0.546705 12 H 0.121486 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083554 2 C 0.177367 3 C 0.369435 4 O -0.074288 6 O -0.436507 8 C 0.496258 9 O -0.069115 11 O -0.546705 APT charges: 1 1 C -0.247260 2 C 0.033859 3 C 1.103045 4 O -0.770293 5 H 0.471344 6 O -0.733724 7 H 0.056481 8 C 1.279774 9 O -0.751783 10 H 0.325876 11 O -0.818799 12 H 0.051481 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.195779 2 C 0.090340 3 C 1.103045 4 O -0.298949 6 O -0.733724 8 C 1.279774 9 O -0.425907 11 O -0.818799 Electronic spatial extent (au): = 1047.8536 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8452 Y= 4.4107 Z= 0.0000 Tot= 5.8515 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.3245 YY= -49.9867 ZZ= -45.4065 XY= 4.3978 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2481 YY= -2.4141 ZZ= 2.1660 XY= 4.3978 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -69.4923 YYY= 7.2607 ZZZ= 0.0000 XYY= -6.9174 XXY= 27.0891 XXZ= -0.0000 XZZ= -2.3281 YZZ= -2.9024 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -735.6660 YYYY= -467.7929 ZZZZ= -43.3697 XXXY= 145.4126 XXXZ= -0.0000 YYYX= 181.0258 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -220.0632 XXZZ= -136.0094 YYZZ= -83.9421 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 47.7973 N-N= 3.562851820483D+02 E-N=-1.783006111490D+03 KE= 4.543495739960D+02 Symmetry A' KE= 4.354430601969D+02 Symmetry A" KE= 1.890651379910D+01 Exact polarizability: 89.315 -13.246 67.127 0.000 -0.000 37.123 Approx polarizability: 136.333 -18.091 99.649 0.000 -0.000 55.030 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.5954 -2.9916 -2.8958 0.0003 0.0004 0.0012 Low frequencies --- 44.4602 86.8557 246.4207 Diagonal vibrational polarizability: 18.0330984 14.9857150 70.0758928 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 -- 44.4601 86.8555 246.4207 Red. masses -- 6.3616 14.0547 8.1518 Frc consts -- 0.0074 0.0625 0.2916 IR Inten -- 3.7429 0.8779 6.4172 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.24 0.00 -0.00 0.05 0.10 0.19 0.00 2 6 -0.00 0.00 -0.28 0.00 -0.00 -0.02 0.06 0.12 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.06 -0.16 0.04 0.00 4 8 -0.00 0.00 -0.14 0.00 -0.00 -0.56 -0.25 0.19 -0.00 5 1 -0.00 0.00 -0.26 0.00 -0.00 -0.22 -0.23 0.30 -0.00 6 8 -0.00 -0.00 0.36 0.00 0.00 0.26 -0.20 -0.12 -0.00 7 1 0.00 -0.00 -0.45 -0.00 0.00 -0.05 0.13 0.02 -0.00 8 6 -0.00 0.00 -0.01 0.00 -0.00 0.14 0.18 0.00 0.00 9 8 -0.00 -0.00 0.31 0.00 0.00 -0.34 -0.07 -0.27 -0.00 10 1 -0.00 -0.00 0.44 0.00 0.00 -0.27 0.05 -0.54 -0.00 11 8 0.00 0.00 -0.10 -0.00 -0.00 0.59 0.39 -0.07 0.00 12 1 0.00 0.00 -0.38 -0.00 -0.00 0.02 0.05 0.19 -0.00 4 5 6 A" A' A' Frequencies -- 287.8283 293.0967 391.1064 Red. masses -- 3.8245 8.6604 9.7092 Frc consts -- 0.1867 0.4383 0.8750 IR Inten -- 8.9376 7.5231 0.8932 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.31 0.02 -0.20 -0.00 -0.01 -0.04 0.00 2 6 0.00 0.00 -0.30 0.19 0.11 0.00 -0.08 -0.00 -0.00 3 6 0.00 0.00 -0.13 0.11 0.15 0.00 -0.28 0.07 -0.00 4 8 -0.00 0.00 0.08 -0.13 0.43 -0.00 -0.10 -0.14 0.00 5 1 -0.00 0.00 -0.03 -0.12 0.48 0.00 -0.16 -0.28 0.00 6 8 0.00 -0.00 0.08 0.03 -0.15 -0.00 -0.20 0.41 0.00 7 1 0.00 0.00 -0.57 0.09 0.28 0.00 -0.01 -0.13 0.00 8 6 -0.00 -0.00 0.14 -0.02 -0.23 -0.00 0.16 -0.20 -0.00 9 8 0.00 -0.00 -0.07 0.19 -0.04 0.00 0.45 0.03 0.00 10 1 -0.00 0.00 -0.42 0.10 0.17 0.00 0.28 0.39 0.00 11 8 -0.00 -0.00 -0.07 -0.31 -0.15 0.00 0.02 -0.17 0.00 12 1 -0.00 -0.00 0.50 -0.21 -0.19 -0.00 -0.14 -0.04 0.00 7 8 9 A" A' A' Frequencies -- 564.1852 592.5572 609.0747 Red. masses -- 1.5654 5.2734 6.0531 Frc consts -- 0.2936 1.0909 1.3230 IR Inten -- 27.2194 33.4657 34.7225 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.02 0.21 -0.14 -0.00 -0.16 -0.21 -0.00 2 6 -0.00 0.00 -0.03 0.14 -0.23 -0.00 -0.20 -0.26 -0.00 3 6 0.00 0.00 -0.14 -0.03 -0.08 -0.00 0.07 -0.08 -0.00 4 8 0.00 -0.00 0.05 -0.16 0.05 0.00 -0.12 0.20 0.00 5 1 0.00 -0.00 -0.01 -0.12 0.20 -0.00 -0.02 0.48 -0.00 6 8 -0.00 -0.00 0.05 0.08 0.27 0.00 0.13 0.07 0.00 7 1 -0.00 0.00 0.43 0.21 -0.34 0.00 -0.31 -0.10 0.00 8 6 -0.00 -0.00 -0.14 0.07 0.08 -0.00 -0.09 0.03 -0.00 9 8 0.00 0.00 -0.02 -0.11 -0.12 0.00 0.01 0.16 0.00 10 1 -0.00 0.00 0.69 0.06 -0.51 -0.00 -0.12 0.46 -0.00 11 8 0.00 -0.00 0.04 -0.13 0.13 0.00 0.29 -0.08 0.00 12 1 -0.00 0.00 0.54 0.41 -0.15 0.00 0.04 -0.22 0.00 10 11 12 A" A' A" Frequencies -- 653.9739 777.5936 795.2057 Red. masses -- 1.4112 6.5747 3.6958 Frc consts -- 0.3556 2.3422 1.3770 IR Inten -- 87.1335 9.9902 4.4436 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.07 0.14 -0.29 0.00 0.00 -0.00 -0.12 2 6 0.00 -0.00 -0.01 0.34 0.04 -0.00 0.00 -0.00 0.14 3 6 -0.00 -0.00 0.12 -0.12 0.17 -0.00 -0.00 0.00 -0.28 4 8 -0.00 0.00 -0.03 0.09 -0.04 -0.00 0.00 -0.00 0.09 5 1 -0.00 0.00 0.04 0.00 -0.29 0.00 0.00 -0.00 -0.73 6 8 0.00 0.00 -0.03 -0.20 0.03 0.00 -0.00 0.00 0.06 7 1 0.00 -0.00 -0.37 0.34 0.04 0.00 0.00 -0.00 0.17 8 6 0.00 0.00 0.05 -0.14 -0.03 -0.00 -0.00 0.00 0.32 9 8 -0.00 -0.00 -0.08 -0.20 0.20 0.00 -0.00 0.00 -0.09 10 1 0.00 -0.00 0.88 -0.29 0.40 -0.00 -0.00 0.00 0.24 11 8 -0.00 0.00 -0.04 0.14 -0.10 0.00 0.00 -0.00 -0.07 12 1 0.00 -0.00 -0.23 0.14 -0.29 0.00 0.00 -0.00 -0.39 13 14 15 A' A" A" Frequencies -- 835.0625 854.7727 881.5433 Red. masses -- 6.5312 1.2783 2.0180 Frc consts -- 2.6834 0.5503 0.9240 IR Inten -- 0.9818 117.2610 22.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.22 0.00 -0.00 -0.00 -0.06 0.00 -0.00 -0.13 2 6 -0.18 -0.21 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.12 3 6 -0.09 0.23 0.00 -0.00 0.00 -0.04 -0.00 -0.00 0.19 4 8 0.28 0.15 -0.00 0.00 0.00 -0.04 -0.00 -0.00 -0.01 5 1 0.15 -0.22 -0.00 0.00 -0.00 0.96 -0.00 -0.00 -0.40 6 8 -0.21 -0.09 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.05 7 1 -0.28 -0.07 0.00 -0.00 -0.00 0.19 0.00 -0.00 0.47 8 6 0.12 0.10 -0.00 0.00 0.00 0.11 -0.00 0.00 0.14 9 8 0.08 -0.11 -0.00 0.00 -0.00 -0.02 -0.00 0.00 -0.03 10 1 0.26 -0.51 0.00 0.00 -0.00 0.04 -0.00 0.00 0.00 11 8 -0.00 0.19 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.02 12 1 0.19 -0.24 -0.00 0.00 -0.00 0.11 0.00 -0.00 0.73 16 17 18 A' A" A' Frequencies -- 946.8191 1046.0701 1178.7503 Red. masses -- 3.6002 1.2692 2.4071 Frc consts -- 1.9016 0.8183 1.9705 IR Inten -- 18.4014 0.0275 421.1698 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.26 0.00 -0.00 -0.00 0.09 -0.02 0.00 0.00 2 6 -0.07 -0.20 -0.00 0.00 0.00 -0.12 -0.03 -0.01 -0.00 3 6 -0.04 0.01 0.00 -0.00 0.00 0.02 -0.01 -0.05 0.00 4 8 0.12 0.12 -0.00 -0.00 -0.00 -0.00 0.02 0.04 0.00 5 1 0.09 0.03 -0.00 -0.00 -0.00 -0.02 -0.00 -0.03 -0.00 6 8 -0.05 -0.01 -0.00 0.00 0.00 -0.01 -0.00 0.00 0.00 7 1 0.17 -0.58 0.00 0.00 -0.00 0.76 0.04 -0.12 0.00 8 6 -0.06 -0.08 -0.00 -0.00 0.00 0.01 0.21 -0.08 0.00 9 8 -0.04 0.04 0.00 0.00 -0.00 -0.00 -0.10 0.19 0.00 10 1 -0.18 0.34 -0.00 -0.00 0.00 0.00 0.32 -0.74 0.00 11 8 -0.06 -0.15 0.00 0.00 0.00 -0.00 -0.03 -0.08 -0.00 12 1 0.45 0.25 0.00 0.00 -0.00 -0.63 -0.48 0.02 -0.00 19 20 21 A' A' A' Frequencies -- 1228.8879 1317.7313 1341.6515 Red. masses -- 1.7031 1.9748 1.6651 Frc consts -- 1.5153 2.0203 1.7659 IR Inten -- 47.9608 10.3766 39.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.01 0.00 -0.01 0.01 -0.00 0.07 -0.00 0.00 2 6 -0.07 -0.02 -0.00 -0.02 -0.07 0.00 -0.02 -0.03 -0.00 3 6 0.06 0.16 0.00 0.05 0.22 0.00 -0.01 -0.06 0.00 4 8 -0.08 -0.06 0.00 -0.08 -0.04 -0.00 0.02 0.02 0.00 5 1 -0.14 -0.23 -0.00 -0.21 -0.40 0.00 -0.01 -0.03 -0.00 6 8 0.04 -0.02 0.00 0.08 -0.04 -0.00 -0.02 0.01 0.00 7 1 -0.39 0.47 0.00 0.28 -0.54 -0.00 -0.36 0.49 0.00 8 6 0.04 -0.02 0.00 0.05 -0.05 -0.00 0.17 -0.07 0.00 9 8 -0.02 0.05 0.00 -0.02 -0.02 -0.00 -0.07 -0.03 0.00 10 1 0.09 -0.20 0.00 -0.14 0.25 -0.00 -0.35 0.62 0.00 11 8 -0.01 -0.06 -0.00 0.01 0.05 0.00 -0.02 0.05 -0.00 12 1 0.67 -0.02 -0.00 -0.52 0.04 0.00 -0.25 0.00 -0.00 22 23 24 A' A' A' Frequencies -- 1445.7914 1457.6506 1675.2147 Red. masses -- 1.7396 1.3650 7.7290 Frc consts -- 2.1424 1.7088 12.7795 IR Inten -- 81.0745 194.6988 96.8806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.06 0.00 -0.01 -0.02 0.00 0.51 -0.21 0.00 2 6 -0.05 0.14 -0.00 -0.04 0.03 -0.00 -0.42 0.30 -0.00 3 6 -0.04 -0.07 -0.00 0.05 0.08 0.00 -0.03 -0.05 -0.00 4 8 0.01 0.04 0.00 -0.01 -0.09 0.00 0.00 0.02 0.00 5 1 -0.14 -0.29 -0.00 0.40 0.85 -0.00 -0.01 -0.07 -0.00 6 8 0.04 -0.00 0.00 -0.04 -0.01 0.00 0.05 -0.02 0.00 7 1 0.31 -0.41 0.00 0.11 -0.20 0.00 -0.03 -0.38 0.00 8 6 0.12 -0.05 0.00 0.07 -0.04 0.00 -0.16 -0.06 0.00 9 8 -0.04 0.00 -0.00 -0.02 0.01 0.00 0.00 0.01 -0.00 10 1 -0.13 0.23 -0.00 -0.06 0.09 -0.00 0.05 -0.13 0.00 11 8 -0.01 0.02 -0.00 -0.01 0.01 -0.00 0.03 0.05 -0.00 12 1 0.70 -0.11 -0.00 0.13 -0.04 -0.00 -0.43 -0.20 -0.00 25 26 27 A' A' A' Frequencies -- 1734.5849 1784.5713 3172.5623 Red. masses -- 8.4311 7.4760 1.0866 Frc consts -- 14.9459 14.0277 6.4436 IR Inten -- 347.2269 272.0234 0.0209 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.00 0.02 -0.04 -0.00 -0.00 -0.06 -0.00 2 6 -0.05 0.04 -0.00 -0.07 0.04 0.00 0.05 0.03 0.00 3 6 -0.23 0.09 0.00 0.57 -0.11 0.00 0.00 -0.00 0.00 4 8 0.03 -0.03 0.00 -0.06 0.02 -0.00 -0.00 0.00 -0.00 5 1 -0.02 0.24 -0.00 -0.26 -0.50 0.00 0.02 -0.01 0.00 6 8 0.15 -0.06 0.00 -0.33 0.09 -0.00 -0.00 0.00 0.00 7 1 -0.02 -0.03 -0.00 0.16 -0.28 0.00 -0.58 -0.38 -0.00 8 6 0.21 0.58 -0.00 0.07 0.22 -0.00 0.00 -0.00 0.00 9 8 -0.01 -0.06 0.00 -0.00 -0.03 -0.00 -0.00 0.00 -0.00 10 1 -0.22 0.42 -0.00 -0.08 0.15 0.00 0.00 0.00 0.00 11 8 -0.11 -0.35 0.00 -0.03 -0.13 0.00 0.00 0.00 -0.00 12 1 -0.30 -0.08 0.00 -0.10 -0.03 0.00 0.04 0.71 0.00 28 29 30 A' A' A' Frequencies -- 3188.2978 3323.2512 3745.1870 Red. masses -- 1.0932 1.0734 1.0643 Frc consts -- 6.5473 6.9843 8.7958 IR Inten -- 0.4611 696.4053 121.7450 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 6 -0.06 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 -0.06 0.03 -0.00 0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.92 -0.39 -0.00 -0.01 0.01 0.00 6 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.60 0.39 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 8 6 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 9 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 10 1 -0.00 0.00 -0.00 0.01 0.01 0.00 0.92 0.40 0.00 11 8 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 12 1 0.03 0.69 -0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 116.01096 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 334.274099 1460.065724 1794.339823 X 0.863413 0.504498 0.000000 Y -0.504498 0.863413 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25911 0.05932 0.04827 Rotational constants (GHZ): 5.39899 1.23607 1.00580 Zero-point vibrational energy 218323.0 (Joules/Mol) 52.18045 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 63.97 124.97 354.54 414.12 421.70 (Kelvin) 562.71 811.74 852.56 876.32 940.92 1118.78 1144.12 1201.47 1229.83 1268.34 1362.26 1505.06 1695.96 1768.10 1895.92 1930.34 2080.17 2097.23 2410.26 2495.68 2567.60 4564.61 4587.25 4781.42 5388.49 Zero-point correction= 0.083155 (Hartree/Particle) Thermal correction to Energy= 0.090403 Thermal correction to Enthalpy= 0.091347 Thermal correction to Gibbs Free Energy= 0.050497 Sum of electronic and zero-point Energies= -455.810400 Sum of electronic and thermal Energies= -455.803152 Sum of electronic and thermal Enthalpies= -455.802208 Sum of electronic and thermal Free Energies= -455.843058 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.729 25.381 85.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.161 Rotational 0.889 2.981 28.262 Vibrational 54.951 19.419 17.554 Vibration 1 0.595 1.980 5.050 Vibration 2 0.601 1.958 3.730 Vibration 3 0.661 1.769 1.756 Vibration 4 0.685 1.696 1.487 Vibration 5 0.688 1.687 1.456 Vibration 6 0.759 1.489 0.996 Vibration 7 0.920 1.109 0.516 Vibration 8 0.950 1.048 0.463 Vibration 9 0.968 1.013 0.434 Q Log10(Q) Ln(Q) Total Bot 0.592818D-23 -23.227079 -53.482325 Total V=0 0.105066D+16 15.021461 34.588192 Vib (Bot) 0.360316D-36 -36.443317 -83.913838 Vib (Bot) 1 0.465198D+01 0.667638 1.537293 Vib (Bot) 2 0.236848D+01 0.374470 0.862248 Vib (Bot) 3 0.793361D+00 -0.100529 -0.231477 Vib (Bot) 4 0.665184D+00 -0.177058 -0.407691 Vib (Bot) 5 0.651351D+00 -0.186185 -0.428707 Vib (Bot) 6 0.458670D+00 -0.338500 -0.779425 Vib (Bot) 7 0.274357D+00 -0.561684 -1.293326 Vib (Bot) 8 0.253919D+00 -0.595305 -1.370741 Vib (Bot) 9 0.242867D+00 -0.614631 -1.415241 Vib (V=0) 0.638592D+02 1.805223 4.156680 Vib (V=0) 1 0.517877D+01 0.714227 1.644568 Vib (V=0) 2 0.292068D+01 0.465484 1.071817 Vib (V=0) 3 0.143777D+01 0.157691 0.363096 Vib (V=0) 4 0.133215D+01 0.124552 0.286793 Vib (V=0) 5 0.132113D+01 0.120946 0.278489 Vib (V=0) 6 0.117851D+01 0.071334 0.164252 Vib (V=0) 7 0.107033D+01 0.029516 0.067963 Vib (V=0) 8 0.106078D+01 0.025626 0.059005 Vib (V=0) 9 0.105586D+01 0.023608 0.054359 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491137D+08 7.691202 17.709648 Rotational 0.334993D+06 5.525036 12.721864 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005148 -0.000000000 0.000004143 2 6 -0.000009180 -0.000000000 -0.000025768 3 6 -0.000007158 0.000000000 0.000009392 4 8 0.000023131 0.000000000 -0.000010636 5 1 -0.000004159 0.000000000 0.000004888 6 8 -0.000010563 0.000000000 0.000016243 7 1 0.000003761 0.000000000 0.000003898 8 6 0.000014427 0.000000000 0.000018860 9 8 0.000004194 -0.000000000 -0.000007922 10 1 -0.000005627 -0.000000000 0.000005846 11 8 -0.000001277 -0.000000000 -0.000022740 12 1 -0.000002401 0.000000000 0.000003797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025768 RMS 0.000009537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032420 RMS 0.000011535 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 --- 0.00150 0.00553 0.01304 0.02023 0.02419 Eigenvalues --- 0.02586 0.06356 0.06826 0.09855 0.11761 Eigenvalues --- 0.12057 0.14657 0.15873 0.19257 0.20150 Eigenvalues --- 0.20782 0.25191 0.26662 0.32357 0.35628 Eigenvalues --- 0.35810 0.37581 0.38937 0.43157 0.51107 Eigenvalues --- 0.51334 0.56054 0.80691 0.85439 1.32573 Angle between quadratic step and forces= 39.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006100 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.24D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53107 -0.00000 0.00000 -0.00002 -0.00002 2.53104 R2 2.78597 0.00001 0.00000 0.00002 0.00002 2.78599 R3 2.04724 0.00000 0.00000 -0.00000 -0.00000 2.04723 R4 2.84817 0.00001 0.00000 0.00004 0.00004 2.84821 R5 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04826 R6 2.50959 0.00002 0.00000 0.00006 0.00006 2.50965 R7 2.28252 0.00002 0.00000 0.00001 0.00001 2.28252 R8 1.86852 -0.00001 0.00000 -0.00002 -0.00002 1.86850 R9 2.53582 0.00000 0.00000 0.00003 0.00003 2.53584 R10 2.30230 -0.00001 0.00000 -0.00002 -0.00002 2.30229 R11 1.83504 -0.00001 0.00000 -0.00002 -0.00002 1.83503 A1 2.23729 0.00003 0.00000 0.00003 0.00003 2.23731 A2 2.05964 -0.00002 0.00000 -0.00004 -0.00004 2.05961 A3 1.98625 -0.00001 0.00000 0.00001 0.00001 1.98626 A4 2.33375 0.00003 0.00000 0.00002 0.00002 2.33377 A5 2.03654 -0.00001 0.00000 0.00004 0.00004 2.03657 A6 1.91290 -0.00002 0.00000 -0.00006 -0.00006 1.91284 A7 2.10158 -0.00000 0.00000 -0.00004 -0.00004 2.10154 A8 2.05321 -0.00001 0.00000 0.00001 0.00001 2.05322 A9 2.12840 0.00001 0.00000 0.00003 0.00003 2.12842 A10 1.95440 -0.00001 0.00000 -0.00002 -0.00002 1.95437 A11 1.94251 -0.00002 0.00000 -0.00005 -0.00005 1.94245 A12 2.22160 0.00003 0.00000 0.00008 0.00008 2.22168 A13 2.11907 -0.00002 0.00000 -0.00003 -0.00003 2.11905 A14 1.87860 -0.00000 0.00000 -0.00002 -0.00002 1.87858 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000230 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-4.873064D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3394 -DE/DX = 0.0 ! ! R2 R(1,8) 1.4743 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0834 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5072 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0839 -DE/DX = 0.0 ! ! R6 R(3,4) 1.328 -DE/DX = 0.0 ! ! R7 R(3,6) 1.2079 -DE/DX = 0.0 ! ! R8 R(4,5) 0.9888 -DE/DX = 0.0 ! ! R9 R(8,9) 1.3419 -DE/DX = 0.0 ! ! R10 R(8,11) 1.2183 -DE/DX = 0.0 ! ! R11 R(9,10) 0.9711 -DE/DX = 0.0 ! ! A1 A(2,1,8) 128.1871 -DE/DX = 0.0 ! ! A2 A(2,1,12) 118.0089 -DE/DX = 0.0 ! ! A3 A(8,1,12) 113.804 -DE/DX = 0.0 ! ! A4 A(1,2,3) 133.7141 -DE/DX = 0.0 ! ! A5 A(1,2,7) 116.685 -DE/DX = 0.0 ! ! A6 A(3,2,7) 109.6008 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4116 -DE/DX = 0.0 ! ! A8 A(2,3,6) 117.6402 -DE/DX = 0.0 ! ! A9 A(4,3,6) 121.9481 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.9787 -DE/DX = 0.0 ! ! A11 A(1,8,9) 111.2974 -DE/DX = 0.0 ! ! A12 A(1,8,11) 127.2885 -DE/DX = 0.0 ! ! A13 A(9,8,11) 121.414 -DE/DX = 0.0 ! ! A14 A(8,9,10) 107.6359 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,7) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 180.0 -DE/DX = 0.0 ! ! D6 D(2,1,8,11) 0.0 -DE/DX = 0.0 ! ! D7 D(12,1,8,9) 0.0 -DE/DX = 0.0 ! ! D8 D(12,1,8,11) 180.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,6) 180.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(6,3,4,5) 180.0 -DE/DX = 0.0 ! ! D15 D(1,8,9,10) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.230215D+01 0.585149D+01 0.195185D+02 x -0.727894D+00 -0.185012D+01 -0.617134D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.218405D+01 -0.555131D+01 -0.185172D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645217D+02 0.956113D+01 0.106382D+02 aniso 0.508389D+02 0.753355D+01 0.838221D+01 xx 0.612559D+02 0.907719D+01 0.100997D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371232D+02 0.550109D+01 0.612079D+01 zx -0.327255D+01 -0.484942D+00 -0.539571D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.951860D+02 0.141051D+02 0.156941D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 0.00000000 0.00000000 6 -0.80027170 0.00000000 -2.40122226 6 0.53044275 0.00000000 -4.91940846 8 3.03753028 0.00000000 -5.03140476 1 3.81347620 -0.00000000 -3.33161792 8 -0.76258336 0.00000000 -6.80035551 1 -2.82732237 0.00000000 -2.69523923 6 2.62200251 0.00000000 0.94165646 8 2.69025774 0.00000000 3.47655292 1 4.45338861 -0.00000000 3.98523667 8 4.55383022 -0.00000000 -0.31079991 1 -1.41075379 0.00000000 1.48355866 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.230215D+01 0.585149D+01 0.195185D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.230215D+01 0.585149D+01 0.195185D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.645217D+02 0.956113D+01 0.106382D+02 aniso 0.508389D+02 0.753355D+01 0.838221D+01 xx 0.666112D+02 0.987076D+01 0.109827D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.371232D+02 0.550109D+01 0.612079D+01 zx 0.127959D+02 0.189616D+01 0.210976D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.898308D+02 0.133115D+02 0.148111D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H4O4\BESSELMAN\25-May -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C4H4O4 maleic acid Cs\\0,1\C,0.,0.,0.\C,0.,0.,1.33938328 9\C,1.0893889932,0.,2.3809400669\O,2.3667610444,0.,2.0176922566\H,2.47 19094299,0.,1.034520729\O,0.7549616103,0.,3.5415747394\H,-0.9684469943 ,0.,1.8261446142\C,1.1587709251,0.,-0.9114402016\O,0.7689109319,0.,-2. 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HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 11 minutes 25.9 seconds. Elapsed time: 0 days 0 hours 11 minutes 28.5 seconds. File lengths (MBytes): RWF= 70 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 25 15:17:16 2024.