Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 25-Jul-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 3 3 11 11 27 (6D, 7F) 3-21G 1 1 D*H[O(C),C*(O.O)] D*H[O(C),C*(O.O)] RM062X 3-21G FOpt # optfreq 3-21g geom=connectivity m062x 44.0095 0 1 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; g16 /share/apps/G16revC.01/AVX2/g16/l1.exe "/scratch/25216.1.all.q/Gau-231879.inp" -scrdir="/scratch/25216.1.all.q/" nprocshared=4 mem=16GB chk=Co2.chk # opt freq 3-21g geom=connectivity m062x 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=5,11=2,25=1,30=1,71=1,74=-55/1,2,3 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=5,11=2,25=1,30=1,71=1,74=-55/1,2,3 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 Scaling factors Berny optimization. R1 R2 1 1 2 3 1.2579 1.2579 estimate D2E/DX2|estimate D2E/DX2 A1 A2 2 2 1 1 3 3 -1 -2 -1 -2 180.0 estimate D2E/DX2|estimate D2E/DX2 180.0 8 0 2 2 0 7 4 4 AG B1G B2G B3G AU B1U B2U B3U 8 0 2 2 0 7 4 4 AG B1G B2G B3G AU B1U B2U B3U 45 27 53.8473878292 2 2.25e+00 60 F Berny optimization. local minimum Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.03571 0.03571 0.80385 1.07359 R1 R2 A1 A2 2.22441 2.22441 3.14159 3.14159 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 2.22442 2.22442 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000009 0.000012 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.480141e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1771 1.1771 -DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 -1 -1 180.0 -DE/DX|=|0.0 1 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.257901 0.000000 1.257901 2.515802 0.000000 CO2 D*H 8 D2H 8 C2 2 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.0000000 9.9841789 9.9841789 -19.65974 -19.65806 -10.72823 -1.26315 -1.22367 -0.65071 -0.57856 -0.57432 -0.57432 -0.42370 -0.42370 0.02554 0.02554 0.09564 0.55510 0.69365 0.69365 0.77760 1.00834 1.45213 1.45213 1.55287 1.63288 1.64191 1.64191 2.81221 3.54520 1-SGG. -0.0000 0.0000 -0.0000 0.0000 -14.8276 -14.8276 -20.5181 0.0000 0.0000 0.0000 1.8968 1.8968 -3.7937 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -10.3377 -10.3377 -115.8785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.4459 -19.9677 -19.9677 0.0000 0.0000 -0.0000 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.000000 1.177106 0.000000 1.177106 2.354211 0.000000 CO2 D*H 8 D2H 8 C2 2 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.0000000 11.4018251 11.4018251 = 1.96D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 1009 and IRadAn= 5 diagonalized for initial guess. : IExCor= 1009 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU) 1 2 3 6 8 8 0.000000000 0.000000000 0.000000000 0.000000000 -0.000000000 -0.125196795 -0.000000000 -0.000000000 0.125196795 0.125196795 0.059018335 7 -187.437689039 PT13.400S 2023-07-25T15:55:09.000 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.837402 -0.418701 -0.418701 0.00000 -19.64673 -19.64525 -10.70677 -1.30661 -1.26570 -0.63788 -0.60534 -0.60534 -0.58798 -0.42812 -0.42812 0.07749 0.07749 0.14962 0.55053 0.68537 0.68537 0.94763 1.05812 1.46534 1.46534 1.54297 1.60275 1.67033 1.67033 2.94458 3.56992 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.867357 -0.433679 -0.433679 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.0000 0.0000 -14.4842 -14.4842 -20.3405 0.0000 0.0000 0.0000 1.9521 1.9521 -3.9042 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -9.8797 -9.8797 -103.5778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.2932 -17.7739 -17.7739 0.0000 0.0000 -0.0000 (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU) (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG) 0 1-SGG -187.437689 6.006E-9 5.943E-6 1.4513319,1.4513319,-2.9026639,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. 0.000000000 0.000000000 0.000000000 0.000000000 -0.000000000 0.000012606 -0.000000000 -0.000000000 -0.000012606 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; Gaussian 16 GINC-COMP-3-23 MICNIC Scaling factors ES64L-G16RevC.01 1 D*H[O(C),C*(O.O)] RM062X 3-21G Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/3-21G Freq 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 1 1 2 3 1.1771 1.1771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 2 2 1 1 3 3 -1 -2 -1 -2 180.0 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0 Berny optimization. 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. 0.14292 0.14292 0.92276 1.08075 R1 R2 A1 A2 2.22441 2.22441 3.14159 3.14159 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 2.22442 2.22442 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000009 0.000012 0.000008 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.470097e-10 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1771 1.1771 -DE/DX = 0.0|-DE/DX = 0.0 A1 2 1 3 -1 -1 180.0 -DE/DX|=|0.0 1 3-21G (6D, 7F) 8 0 2 2 0 7 4 4 AG B1G B2G B3G AU B1U B2U B3U 8 0 2 2 0 7 4 4 AG B1G B2G B3G AU B1U B2U B3U 27 45 27 11 11 57.5434174205 3 3 2 2.25e+00 60 F 0.000000 1.177106 0.000000 1.177106 2.354211 0.000000 CO2 D*H 8 D2H 8 C2 2 10061000 10081000 10081000 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;; 0.0000000 11.4018251 11.4018251 (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG) (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU) 1 -187.437689039 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111 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 symmetry-blocked form, NReq=3520743. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.96D-15 1.11D-08 XBig12= 1.81D+01 2.84D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.96D-15 1.11D-08 XBig12= 2.90D+00 6.49D-01. 9 vectors produced by pass 2 Test12= 1.96D-15 1.11D-08 XBig12= 3.29D-02 7.82D-02. 9 vectors produced by pass 3 Test12= 1.96D-15 1.11D-08 XBig12= 2.06D-04 6.46D-03. 9 vectors produced by pass 4 Test12= 1.96D-15 1.11D-08 XBig12= 4.12D-07 4.87D-04. 9 vectors produced by pass 5 Test12= 1.96D-15 1.11D-08 XBig12= 9.66D-10 1.58D-05. 2 vectors produced by pass 6 Test12= 1.96D-15 1.11D-08 XBig12= 1.47D-12 4.60D-07. 1 vectors produced by pass 7 Test12= 1.96D-15 1.11D-08 XBig12= 1.96D-15 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 10.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT8S 2023-07-25T15:55:12.000 -19.64673 -19.64525 -10.70677 -1.30661 -1.26570 -0.63788 -0.60534 -0.60534 -0.58798 -0.42812 -0.42812 0.07749 0.07749 0.14962 0.55053 0.68537 0.68537 0.94763 1.05812 1.46534 1.46534 1.54297 1.60275 1.67033 1.67033 2.94458 3.56992 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.867357 -0.433679 -0.433679 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.867357 -0.433679 -0.433679 0.00000 5.145 -0.000 5.145 -0.000 -0.000 20.432 4.851 -0.000 4.851 -0.000 -0.000 39.888 0.0007 0.0007 0.0009 12.5319 12.5319 591.4600 591.4600 1336.2162 2363.9797 1 2 3 4 PIU|PIU|SGG|SGU 591.4600 591.4600 1336.2162 2363.9797 12.8774 12.8774 15.9949 12.8774 2.6542 2.6542 16.8262 42.3999 31.6782 31.6782 0.0000 462.0378 0.88 0.00 0.00 -0.33 -0.00 -0.00 -0.33 -0.00 -0.00 -0.00 0.88 -0.00 0.00 -0.33 0.00 0.00 -0.33 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.71 -0.00 0.00 -0.71 -0.00 0.00 0.88 0.00 -0.00 -0.33 0.00 -0.00 -0.33 6 8 8 298.150 1.00000 1 2 3 6 8 8 12.00000 15.99491 15.99491 43.98983 0.00000 158.28529 158.28529 -0.0 0.80474 -0.59363 -0.0 0.59363 0.80474 1.0 0.0 -0.0 2 0.54720 29207.5 850.98 850.98 1922.52 3401.24 0.011125 0.013824 0.014768 -0.009631 -187.426564 -187.423865 -187.422921 -187.447320 8.675 7.202 51.353 0.000 0.000 0.000 0.889 2.981 37.270 0.592 1.987 13.130 7.194 2.234 0.953 1 0.949 1.050 0.465 2 0.949 1.050 0.465 0.269171e+05 4.430028 10.200516 0.352342e+10 9.546964 21.982698 0.861565e-05 -5.064712 -11.661930 1 0.254674e+00 -0.594016 -1.367771 2 0.254674e+00 -0.594016 -1.367771 0.112778e+01 0.052224 0.120251 1 0.106112e+01 0.025766 0.059328 2 0.106112e+01 0.025766 0.059328 0.100000e+01 0.000000 0.000000 0.114679e+08 7.059482 16.255059 0.272432e+03 2.435258 5.607388 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 -0.0000 0.0000 -14.4842 -14.4842 -20.3405 0.0000 0.0000 0.0000 1.9521 1.9521 -3.9042 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -9.8797 -9.8797 -103.5778 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.2932 -17.7739 -17.7739 0.0000 0.0000 -0.0000 (PIU)|(PIU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGG)|(SGU) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG) 0 1-SGG -187.437689 1.55E-10 5.942E-6 0.0111246 0.0138242 -187.4238648 -187.4229206 -187.4473202 1.4513319,1.4513319,-2.9026639,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. 0.5325066 0. 0. 0. 0.5325066 0. 0. 0. 2.0336845 -0.2662533 0. 0. 0. -0.2662533 0. 0. 0. -1.0168422 -0.2662533 0. 0. 0. -0.2662533 0. 0. 0. -1.0168422 5.144582|0.|5.144582|0.|0.|20.4324795 0.000000000 0.000000000 -0.000000000 0.000000000 0.000000000 0.000012605 -0.000000000 -0.000000000 -0.000012605 44.0095 AuxInfo=1/0/N:1,2,3/E:(2,3)/CRV:1.2,2.1,3.1/rA:3C2O1O1/rB:s1;s1;/rC:;;;