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 81 (5D, 7F) 6-311++G(2d,2p) 1 1 D*H[O(C),C*(O.O)] D*H[O(C),C*(O.O)] RwB97XD 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity wb97xd 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/25132.1.all.q/Gau-220723.inp" -scrdir="/scratch/25132.1.all.q/" nprocshared=4 mem=16GB chk=Co2.chk # opt freq 6-311++g(2d,2p) geom=connectivity wb97xd 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=1212,11=2,25=1,30=1,71=1,74=-58/1,2,3 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=1212,11=2,25=1,30=1,71=1,74=-58/1,2,3 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 26 4 8 8 2 19 10 10 AG B1G B2G B3G AU B1U B2U B3U 22 4 8 8 2 17 10 10 AG B1G B2G B3G AU B1U B2U B3U 126 87 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 1.16132 R1 R2 A1 A2 2.18495 2.18495 3.14159 3.14159 0.00010 0.00010 0.00000 -0.00000 0.00009 0.00009 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00009 0.00009 0.00000 0.00000 2.18504 2.18504 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000073 0.000088 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.164045e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1562 1.1562 -DE/DX = 0.0001|-DE/DX = 0.0001 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 -19.35735 -19.35731 -10.52329 -1.23348 -1.19237 -0.68303 -0.61496 -0.58623 -0.58623 -0.46218 -0.46218 0.03649 0.04081 0.04081 0.10245 0.10564 0.10564 0.16147 0.23757 0.26355 0.26355 0.30390 0.32806 0.32806 0.35247 0.36737 0.61202 0.61202 0.65445 0.65445 0.72584 0.76442 0.78013 0.96225 0.96225 1.00363 1.06356 1.06356 1.17830 1.17830 1.19385 1.37814 1.49365 1.49365 1.68480 1.68480 1.84801 1.84801 1.85583 2.02461 2.41829 2.43637 2.43637 2.71444 2.79696 2.79696 3.19573 3.19573 3.34562 3.34562 3.51590 3.80475 5.03420 5.03420 5.05095 5.05095 5.65137 5.83560 6.71849 6.71850 6.80158 6.80158 6.93862 6.93862 7.24614 7.26723 7.26723 7.27892 24.04348 49.93603 50.04530 1-SGG. -0.0000 0.0000 -0.0000 0.0000 -15.2957 -15.2957 -19.4313 0.0000 0.0000 0.0000 1.3785 1.3785 -2.7570 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 -12.6553 -12.6553 -116.5734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -4.2184 -21.7212 -21.7212 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 1.156226 0.000000 1.156226 2.312452 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 11.8173384 11.8173384 = 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. : IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (SGG)|(SGU)|(PIU)|(PIU)|(PIU)|(PIU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGG)|(SGU) 1 2 3 6 8 8 0.000000000 0.000000000 0.000000000 -0.000000000 -0.000000000 -0.159933275 -0.000000000 -0.000000000 0.159933275 0.159933275 0.075393269 8 -188.585155748 PT23.500S 2023-07-25T14:46:42.000 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.455007 -0.227503 -0.227503 -0.00000 -19.33523 -19.33520 -10.48011 -1.27767 -1.23544 -0.66484 -0.62070 -0.61894 -0.61894 -0.46602 -0.46602 0.04997 0.09759 0.09759 0.10152 0.11099 0.11099 0.20292 0.25145 0.26509 0.26509 0.31005 0.32779 0.32779 0.35018 0.41000 0.63022 0.63022 0.65341 0.65341 0.74155 0.79061 0.94669 1.00791 1.00791 1.04422 1.08744 1.08744 1.17655 1.17655 1.21500 1.36882 1.48771 1.48771 1.74142 1.74142 1.93285 1.99079 1.99079 2.10550 2.44572 2.44572 2.63051 2.73551 2.83847 2.83847 3.19727 3.19727 3.45612 3.45612 3.46402 3.98164 5.05529 5.05529 5.14471 5.14471 5.84334 6.05090 6.72387 6.72388 6.83522 6.83522 7.00262 7.00262 7.24834 7.33626 7.33626 7.51491 24.34623 50.06130 50.08645 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.445583 -0.222791 -0.222791 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 0.0000 0.0000 -14.7819 -14.7819 -19.1316 0.0000 0.0000 0.0000 1.4499 1.4499 -2.8998 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 -11.7529 -11.7529 -101.3396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.9176 -18.6780 -18.6780 0.0000 0.0000 -0.0000 (SGG)|(PIU)|(PIU)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(SGG)|(SGU) (SGG)|(PIU)|(PIU)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGG)|(SGU)|(PIG)|(PIG)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGG)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG)|(SGG)|(SGG)|(SGU)|(SGG) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -188.5851557 7.998E-10 4.863E-5 1.0779516,1.0779516,-2.1559032,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. 0.000000000 0.000000000 0.000000000 -0.000000000 -0.000000000 0.000103170 -0.000000000 -0.000000000 -0.000103170 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)] RwB97XD 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-311++G(2d,2p) 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 1.1562 1.1562 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. 0.18711 0.18711 0.98763 1.17579 R1 R2 A1 A2 2.18495 2.18495 3.14159 3.14159 0.00010 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00009 0.00000 -0.00000 0.00009 0.00009 0.00000 0.00000 2.18504 2.18504 3.14159 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000103 0.000073 0.000088 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.052580e-09 Optimization completed. -- Stationary point found. R1 R2 1 1 2 3 1.1562 1.1562 -DE/DX = 0.0001|-DE/DX = 0.0001 A1 2 1 3 -1 -1 180.0 -DE/DX|=|0.0 1 6-311++G(2d,2p) (5D, 7F) 26 4 8 8 2 19 10 10 AG B1G B2G B3G AU B1U B2U B3U 22 4 8 8 2 17 10 10 AG B1G B2G B3G AU B1U B2U B3U 81 126 87 11 11 58.5825538709 3 3 2 2.25e+00 60 F 0.000000 1.156226 0.000000 1.156226 2.312452 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 11.8173384 11.8173384 (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) (SGG)|(PIU)|(PIU)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGG)|(SGU)|(PIG)|(PIG)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGG)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG)|(SGG)|(SGG)|(SGU)|(SGG) 1 -188.585155748 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=14951172. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.56D-15 1.11D-08 XBig12= 1.32D+01 2.03D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.56D-15 1.11D-08 XBig12= 4.53D+00 7.88D-01. 9 vectors produced by pass 2 Test12= 8.56D-15 1.11D-08 XBig12= 5.82D-02 8.59D-02. 9 vectors produced by pass 3 Test12= 8.56D-15 1.11D-08 XBig12= 4.41D-04 8.39D-03. 9 vectors produced by pass 4 Test12= 8.56D-15 1.11D-08 XBig12= 5.67D-06 6.93D-04. 9 vectors produced by pass 5 Test12= 8.56D-15 1.11D-08 XBig12= 4.52D-08 8.04D-05. 9 vectors produced by pass 6 Test12= 8.56D-15 1.11D-08 XBig12= 3.93D-10 6.24D-06. 4 vectors produced by pass 7 Test12= 8.56D-15 1.11D-08 XBig12= 1.38D-12 3.25D-07. 2 vectors produced by pass 8 Test12= 8.56D-15 1.11D-08 XBig12= 4.41D-15 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 69 with 9 vectors. Isotropic polarizability for W= 0.000000 15.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT23.500S 2023-07-25T14:46:49.000 -19.33523 -19.33520 -10.48011 -1.27767 -1.23544 -0.66484 -0.62070 -0.61894 -0.61894 -0.46602 -0.46602 0.04997 0.09759 0.09759 0.10152 0.11099 0.11099 0.20292 0.25145 0.26509 0.26509 0.31005 0.32779 0.32779 0.35018 0.41000 0.63022 0.63022 0.65341 0.65341 0.74155 0.79061 0.94669 1.00791 1.00791 1.04422 1.08744 1.08744 1.17655 1.17655 1.21500 1.36882 1.48771 1.48771 1.74142 1.74142 1.93285 1.99079 1.99079 2.10550 2.44572 2.44572 2.63051 2.73551 2.83847 2.83847 3.19727 3.19727 3.45612 3.45612 3.46402 3.98164 5.05529 5.05529 5.14471 5.14471 5.84334 6.05090 6.72387 6.72388 6.83522 6.83522 7.00262 7.00262 7.24834 7.33626 7.33626 7.51491 24.34623 50.06130 50.08645 1-SGG. Mulliken charges: 1 1 2 3 C O O 0.445583 -0.222791 -0.222791 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 C O O 0.445583 -0.222791 -0.222791 0.00000 10.397 0.000 10.397 -0.000 0.000 25.402 11.064 -0.000 11.064 -0.000 -0.000 33.401 -0.0013 -0.0013 0.0012 1.1844 1.1844 688.7887 688.7887 1393.7276 2445.6628 1 2 3 4 PIU|PIU|SGG|SGU 688.7887 688.7887 1393.7276 2445.6628 12.8774 12.8774 15.9949 12.8774 3.5996 3.5996 18.3058 45.3806 31.7577 31.7577 0.0000 730.5759 -0.00 0.88 -0.00 0.00 -0.33 0.00 0.00 -0.33 -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 0.00 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 152.71977 152.71977 -0.0 1.0 -0.0 0.0 0.0 1.0 1.0 0.0 -0.0 2 0.56714 31204.4 991.01 991.01 2005.26 3518.76 0.011885 0.014488 0.015432 -0.008794 -188.573271 -188.570668 -188.569724 -188.593949 9.091 6.780 50.987 0.000 0.000 0.000 0.889 2.981 37.270 0.592 1.987 13.059 7.610 1.812 0.658 0.110867e+05 4.044803 9.313502 0.324771e+10 9.511577 21.901215 0.367797e-05 -5.434392 -12.513150 0.107741e+01 0.032382 0.074563 0.100000e+01 0.000000 0.000000 0.114679e+08 7.059482 16.255059 0.262853e+03 2.419712 5.571594 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -14.7819 -14.7819 -19.1316 0.0000 0.0000 0.0000 1.4499 1.4499 -2.8998 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 -11.7529 -11.7529 -101.3396 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -3.9176 -18.6780 -18.6780 0.0000 0.0000 -0.0000 (SGG)|(PIU)|(PIU)|(SGU)|(PIU)|(PIU)|(SGG)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(SGG)|(SGU)|(PIG)|(PIG)|(SGG)|(PIG)|(PIG)|(PIU)|(PIU)|(SGU)|(SGG)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGG)|(SGU)|(DLTU)|(DLTU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(SGU)|(PIG)|(PIG)|(SGG)|(SGG)|(SGU)|(SGG) (SGU)|(SGG)|(SGG)|(SGG)|(SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -188.5851557 0.0 4.863E-5 0.0118851 0.0144878 -188.570668 -188.5697238 -188.5939494 1.0779516,1.0779516,-2.1559032,0.,0.,0. D*H [O(C1),C*(O1.O1)] 0. 0. 0. 0.5331745 0. 0. 0. 0.5331745 0. 0. 0. 2.5572753 -0.2665872 0. 0. 0. -0.2665872 0. 0. 0. -1.2786377 -0.2665872 0. 0. 0. -0.2665872 0. 0. 0. -1.2786377 10.3965752|0.|10.3965752|0.|0.|25.4015889 0.000000000 0.000000000 0.000000000 -0.000000000 0.000000000 0.000103169 -0.000000000 -0.000000000 -0.000103169 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:;;;