Entering Gaussian System, Link 0=g09 Input=/home/sophiya/water/formicacid-opt-nmr.com Output=/home/sophiya/water/formicacid-opt-nmr.log Initial command: /home/sophiya/g09/l1.exe /scratch/Gau-437050.inp -scrdir=/scratch/ Entering Link 1 = /home/sophiya/g09/l1.exe PID= 437053. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 15-Jul-2026 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %mem=2GB %chk=formicacid-opt-nmr.chk ---------------------------------------- # nmr=giao b3lyp/6-31g geom=connectivity ---------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,8,3; 4//1; 5/5=2,38=5/2; 8/6=1,10=90,11=11/1; 10/13=100,45=16/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.11131 1.89247 -0.00025 H -0.16211 2.98106 -0.00117 O 1.14245 1.44698 0.00022 H 1.22535 0.42975 0.00009 O -1.14245 1.18617 0.0001 C 0.11131 -1.89247 -0.00025 H 0.16211 -2.98106 -0.00117 O -1.14245 -1.44698 0.00022 O 1.14245 -1.18617 0.0001 H -1.22535 -0.42975 0.00009 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.111310 1.892469 -0.000246 2 1 0 -0.162112 2.981061 -0.001173 3 8 0 1.142445 1.446975 0.000217 4 1 0 1.225347 0.429751 0.000087 5 8 0 -1.142445 1.186169 0.000103 6 6 0 0.111310 -1.892469 -0.000246 7 1 0 0.162112 -2.981061 -0.001173 8 8 0 -1.142445 -1.446975 0.000217 9 8 0 1.142445 -1.186169 0.000103 10 1 0 -1.225347 -0.429751 0.000087 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089777 0.000000 3 O 1.330551 2.013775 0.000000 4 H 1.981463 2.904174 1.020597 0.000000 5 O 1.249840 2.045163 2.299727 2.485680 0.000000 6 C 3.791479 4.881194 3.495014 2.575613 3.324141 7 H 4.881194 5.970931 4.535257 3.572689 4.366655 8 O 3.495014 4.535257 3.687231 3.021347 2.633144 9 O 3.324141 4.366655 2.633144 1.618045 3.293738 10 H 2.575613 3.572689 3.021347 2.597045 1.618045 6 7 8 9 10 6 C 0.000000 7 H 1.089777 0.000000 8 O 1.330551 2.013775 0.000000 9 O 1.249840 2.045163 2.299727 0.000000 10 H 1.981463 2.904174 1.020597 2.485680 0.000000 Stoichiometry C2H4O4 Framework group C2[X(C2H4O4)] Deg. of freedom 13 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.111310 1.892469 0.000246 2 1 0 0.162112 2.981061 0.001173 3 8 0 -1.142445 1.446975 -0.000217 4 1 0 -1.225347 0.429751 -0.000087 5 8 0 1.142445 1.186169 -0.000103 6 6 0 -0.111310 -1.892469 0.000246 7 1 0 -0.162112 -2.981061 0.001173 8 8 0 1.142445 -1.446975 -0.000217 9 8 0 -1.142445 -1.186169 -0.000103 10 1 0 1.225347 -0.429751 -0.000087 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8276428 2.3355224 1.6673178 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A symmetry. There are 31 symmetry adapted basis functions of B symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 62 basis functions, 148 primitive gaussians, 62 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 233.9521104015 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 62 RedAO= T NBF= 31 31 NBsUse= 62 1.00D-06 NBFU= 31 31 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (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. Keep R1 ints in memory in canonical form, NReq=2903025. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -379.409333527 A.U. after 13 cycles Convg = 0.3043D-08 -V/T = 2.0057 Range of M.O.s used for correlation: 1 62 NBasis= 62 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 62 NOA= 24 NOB= 24 NVA= 38 NVB= 38 Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. Keep R3 ints in memory in canonical form, NReq=2710854. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 6100 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 7 NGrid= 10. Symmetry not used in FoFCou. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.04D-14 3.33D-08 XBig12= 1.16D+01 1.67D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.04D-14 3.33D-08 XBig12= 3.10D-02 8.90D-02. 3 vectors produced by pass 2 Test12= 3.04D-14 3.33D-08 XBig12= 7.40D-05 2.92D-03. 3 vectors produced by pass 3 Test12= 3.04D-14 3.33D-08 XBig12= 8.46D-08 9.33D-05. 3 vectors produced by pass 4 Test12= 3.04D-14 3.33D-08 XBig12= 9.85D-11 2.71D-06. 3 vectors produced by pass 5 Test12= 3.04D-14 3.33D-08 XBig12= 2.28D-13 1.50D-07. Inverted reduced A of dimension 18 with in-core refinement. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 24.5951 Anisotropy = 112.7607 XX= 13.4590 YX= -54.2336 ZX= -0.0452 XY= -34.3530 YY= -39.4425 ZY= -0.1073 XZ= -0.0360 YZ= -0.0761 ZZ= 99.7688 Eigenvalues: -64.5819 38.5983 99.7689 2 H Isotropic = 24.0427 Anisotropy = 4.2554 XX= 23.9617 YX= -1.8703 ZX= -0.0010 XY= 1.9190 YY= 26.8794 ZY= 0.0028 XZ= 0.0012 YZ= 0.0050 ZZ= 21.2869 Eigenvalues: 21.2869 23.9615 26.8796 3 O Isotropic = 77.6702 Anisotropy = 217.6326 XX= 86.4208 YX= 156.9013 ZX= 0.0398 XY= 39.9288 YY= -76.1687 ZY= -0.0954 XZ= -0.0131 YZ= -0.1753 ZZ= 222.7586 Eigenvalues: -122.5234 132.7754 222.7586 4 H Isotropic = 19.3382 Anisotropy = 16.8258 XX= 17.9965 YX= 4.7758 ZX= -0.0005 XY= 1.7898 YY= 29.6973 ZY= -0.0009 XZ= 0.0010 YZ= -0.0035 ZZ= 10.3206 Eigenvalues: 10.3206 17.1384 30.5554 5 O Isotropic = -74.8922 Anisotropy = 523.0746 XX= -283.0672 YX= -18.0297 ZX= -0.1303 XY= -1.4387 YY= -215.4333 ZY= -0.3283 XZ= -0.0166 YZ= -0.3611 ZZ= 273.8240 Eigenvalues: -284.4404 -214.0604 273.8243 6 C Isotropic = 24.5951 Anisotropy = 112.7607 XX= 13.4590 YX= -54.2336 ZX= 0.0452 XY= -34.3530 YY= -39.4425 ZY= 0.1073 XZ= 0.0360 YZ= 0.0761 ZZ= 99.7688 Eigenvalues: -64.5819 38.5983 99.7689 7 H Isotropic = 24.0427 Anisotropy = 4.2554 XX= 23.9617 YX= -1.8703 ZX= 0.0010 XY= 1.9190 YY= 26.8794 ZY= -0.0028 XZ= -0.0012 YZ= -0.0050 ZZ= 21.2869 Eigenvalues: 21.2869 23.9615 26.8796 8 O Isotropic = 77.6702 Anisotropy = 217.6326 XX= 86.4208 YX= 156.9013 ZX= -0.0398 XY= 39.9288 YY= -76.1687 ZY= 0.0954 XZ= 0.0131 YZ= 0.1753 ZZ= 222.7586 Eigenvalues: -122.5234 132.7754 222.7586 9 O Isotropic = -74.8922 Anisotropy = 523.0746 XX= -283.0672 YX= -18.0297 ZX= 0.1303 XY= -1.4387 YY= -215.4333 ZY= 0.3283 XZ= 0.0166 YZ= 0.3611 ZZ= 273.8240 Eigenvalues: -284.4404 -214.0604 273.8243 10 H Isotropic = 19.3382 Anisotropy = 16.8258 XX= 17.9965 YX= 4.7758 ZX= 0.0005 XY= 1.7898 YY= 29.6973 ZY= 0.0009 XZ= -0.0010 YZ= 0.0035 ZZ= 10.3206 Eigenvalues: 10.3206 17.1384 30.5554 End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) Virtual (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.20649 -19.20648 -19.18281 -19.18280 -10.35831 Alpha occ. eigenvalues -- -10.35830 -1.14302 -1.13074 -1.05818 -1.04399 Alpha occ. eigenvalues -- -0.70082 -0.67008 -0.57641 -0.53882 -0.51163 Alpha occ. eigenvalues -- -0.49154 -0.46921 -0.46121 -0.42643 -0.37702 Alpha occ. eigenvalues -- -0.34639 -0.33554 -0.32126 -0.30877 Alpha virt. eigenvalues -- -0.04005 -0.03412 0.09925 0.11939 0.14037 Alpha virt. eigenvalues -- 0.15953 0.23467 0.26055 0.27543 0.33844 Alpha virt. eigenvalues -- 0.48564 0.50519 0.51066 0.55986 0.59305 Alpha virt. eigenvalues -- 0.65888 0.68573 0.74253 0.76141 0.77542 Alpha virt. eigenvalues -- 0.85610 0.85672 0.85681 0.90503 0.94509 Alpha virt. eigenvalues -- 0.95705 1.00654 1.01695 1.12969 1.14765 Alpha virt. eigenvalues -- 1.24982 1.28190 1.31149 1.48428 1.63408 Alpha virt. eigenvalues -- 1.66257 1.75605 1.94060 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.645927 0.378682 0.227242 -0.017302 0.378041 0.001975 2 H 0.378682 0.582961 -0.081804 0.003573 -0.063850 0.000020 3 O 0.227242 -0.081804 8.312598 0.192871 -0.085714 0.001351 4 H -0.017302 0.003573 0.192871 0.305314 0.003307 -0.007552 5 O 0.378041 -0.063850 -0.085714 0.003307 8.186170 0.002008 6 C 0.001975 0.000020 0.001351 -0.007552 0.002008 4.645927 7 H 0.000020 -0.000001 -0.000081 0.000978 -0.000075 0.378682 8 O 0.001351 -0.000081 0.000342 -0.000910 -0.036418 0.227242 9 O 0.002008 -0.000075 -0.036418 0.087695 -0.001435 0.378041 10 H -0.007552 0.000978 -0.000910 0.002022 0.087695 -0.017302 7 8 9 10 1 C 0.000020 0.001351 0.002008 -0.007552 2 H -0.000001 -0.000081 -0.000075 0.000978 3 O -0.000081 0.000342 -0.036418 -0.000910 4 H 0.000978 -0.000910 0.087695 0.002022 5 O -0.000075 -0.036418 -0.001435 0.087695 6 C 0.378682 0.227242 0.378041 -0.017302 7 H 0.582961 -0.081804 -0.063850 0.003573 8 O -0.081804 8.312598 -0.085714 0.192871 9 O -0.063850 -0.085714 8.186170 0.003307 10 H 0.003573 0.192871 0.003307 0.305314 Mulliken atomic charges: 1 1 C 0.389607 2 H 0.179596 3 O -0.529477 4 H 0.430003 5 O -0.469730 6 C 0.389607 7 H 0.179596 8 O -0.529477 9 O -0.469730 10 H 0.430003 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.569204 3 O -0.099474 5 O -0.469730 6 C 0.569204 8 O -0.099474 9 O -0.469730 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 656.1865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0031 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0565 YY= -27.3175 ZZ= -33.6113 XY= 1.6099 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3947 YY= 7.3443 ZZ= 1.0504 XY= 1.6099 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0012 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0160 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -223.9417 YYYY= -435.1740 ZZZZ= -25.8325 XXXY= 4.1284 XXXZ= 0.0000 YYYX= 23.2790 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -155.5004 XXZZ= -39.7886 YYZZ= -93.9740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.8134 N-N= 2.339521104015D+02 E-N=-1.360084319110D+03 KE= 3.772617190296D+02 Symmetry A KE= 1.884729699365D+02 Symmetry B KE= 1.887887490930D+02 1\1\GINC-BERTOZZI\SP\RB3LYP\6-31G\C2H4O4\SOPHIYA\15-Jul-2026\0\\# nmr= giao b3lyp/6-31g geom=connectivity\\Title Card Required\\0,1\C,0,-0.11 131,1.892469,-0.000246\H,0,-0.162112,2.981061,-0.001173\O,0,1.142445,1 .446975,0.000217\H,0,1.225347,0.429751,0.000087\O,0,-1.142445,1.186169 ,0.000103\C,0,0.11131,-1.892469,-0.000246\H,0,0.162112,-2.981061,-0.00 1173\O,0,-1.142445,-1.446975,0.000217\O,0,1.142445,-1.186169,0.000103\ H,0,-1.225347,-0.429751,0.000087\\Version=EM64L-G09RevC.01\State=1-A\H F=-379.4093335\RMSD=3.043e-09\Dipole=0.,0.,-0.001208\Quadrupole=-6.241 2811,5.4603,0.7809811,-1.1969306,0.,0.\PG=C02 [X(C2H4O4)]\\@ MOM AND DAD WENT TO ALPHA CENTAURI AND ALL I GOT WAS THIS DUMB T-SHIRT. Job cpu time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 15 23:23:59 2026.