Gaussian 16 GINC-COMP-1-18 MICNIC Scaling factors ES64L-G16RevC.01 21-Aug-2023 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 2 2 9 9 54 (5D, 7F) 6-311++G(2d,2p) 1 1 D*H[C*(F.F)] D*H[C*(F.F)] RPBE1PBE 6-311++G(2d,2p) FOpt # opt freq 6-311++g(2d,2p) geom=connectivity pbe1pbe 37.9968064 0 1 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; g16 /share/apps/G16revC.01/AVX/g16/l1.exe "/scratch/25634.1.all.q/Gau-21148.inp" -scrdir="/scratch/25634.1.all.q/" nprocshared=4 mem=16GB chk=F2.chk # opt freq 6-311++g(2d,2p) geom=connectivity pbe1pbe 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=-13/1,2,3 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=-13/1,2,3 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 Add virtual bond connecting atoms F2 and F1 Dist= 2.52D+00. Berny optimization. R1 1 2 1.336 estimate|D2E/DX2 15 2 6 6 2 15 6 6 AG B1G B2G B3G AU B1U B2U B3U 13 2 6 6 2 13 6 6 AG B1G B2G B3G AU B1U B2U B3U 84 58 32.0833488657 1 4.00e+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) 0.43067 R1 2.60476 -0.00002 -0.00004 0.00000 -0.00004 2.60472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000016 0.000019 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.906078e-10 Optimization completed. -- Stationary point found. 1 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; F2 D*H 8 D2H 8 C2 2 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; 0.0000000 29.8069252 29.8069252 -24.88000 -24.87993 -1.43189 -1.12733 -0.64310 -0.58253 -0.58253 -0.42251 -0.42251 -0.09639 0.12791 0.17904 0.19658 0.19658 0.27179 0.27713 0.27713 0.44011 1.18990 1.18990 1.19913 1.30273 1.32002 1.32002 1.56068 1.66042 1.66042 1.82064 1.82064 1.87222 2.08891 2.08891 2.20318 2.63842 2.63842 3.39776 6.02483 6.18199 6.18199 6.27613 6.27613 6.81718 8.91559 8.91559 8.92119 8.92119 9.06857 9.06857 9.32201 9.32201 9.57877 9.63683 66.76654 66.83580 1-SGG. 0.0000 -0.0000 -0.0000 0.0000 -9.6500 -9.6500 -8.9755 0.0000 0.0000 0.0000 -0.2248 -0.2248 0.4496 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 -5.8384 -5.8384 -27.4302 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.9461 -6.3064 -6.3064 0.0000 0.0000 -0.0000 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; F2 D*H 8 D2H 8 C2 2 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; 0.0000000 28.0022728 28.0022728 = 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 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)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(DLTU)|(DLTU)|(PIG)|(PIG)|(SGG)|(SGU)|(SGG)|(SGU) 1 2 9 9 0.000000000 -0.000000000 0.038488418 -0.000000000 0.000000000 -0.038488418 0.038488418 0.022221298 6 -199.385765614 PT24.900S 2023-08-21T16:14:40.000 1-SGG. Mulliken charges: 1 1 2 F F 0.000000 0.000000 0.00000 -24.88305 -24.88299 -1.40761 -1.13925 -0.63419 -0.57291 -0.57291 -0.43064 -0.43064 -0.12926 0.12750 0.17608 0.19694 0.19694 0.27235 0.27611 0.27611 0.43784 1.18277 1.18277 1.20621 1.31209 1.32070 1.32070 1.56530 1.66464 1.66464 1.83709 1.83709 1.86355 2.07383 2.07383 2.10869 2.58341 2.58341 3.39978 6.07081 6.19322 6.19322 6.26599 6.26599 6.65404 8.88571 8.88571 8.92002 8.92002 9.06082 9.06082 9.32049 9.32049 9.47815 9.70225 66.75272 66.84335 1-SGG. Mulliken charges: 1 1 2 F F -0.000000 -0.000000 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 0.0000 0.0000 0.0000 -9.6926 -9.6926 -8.8799 0.0000 0.0000 0.0000 -0.2709 -0.2709 0.5418 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 -5.8932 -5.8932 -28.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.9644 -6.5808 -6.5808 0.0000 0.0000 -0.0000 (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(DLTG)|(DLTG)|(PIU)|(PIU)|(DLTU)|(DLTU)|(PIG)|(PIG)|(SGG)|(SGU)|(SGG)|(SGU) (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIG)|(PIG)|(SGG)|(SGU)|(SGG)|(SGU) (SGG)|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) (SGG)|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -199.3857656 4.824E-9 9.137E-6 -0.201416,-0.201416,0.4028319,0.,0.,0. D*H [C*(F1.F1)] 0. 0. 0. 0.000000000 -0.000000000 -0.000015826 -0.000000000 0.000000000 0.000015826 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; Gaussian 16 GINC-COMP-1-18 MICNIC Scaling factors ES64L-G16RevC.01 1 D*H[C*(F.F)] RPBE1PBE 6-311++G(2d,2p) Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-311++G(2d,2p) Freq 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; Scaling factors Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 1 2 1.3784 calculate|D2E/DX2|analytically 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. 0.42071 R1 2.60476 -0.00002 0.00000 -0.00004 -0.00004 2.60472 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000016 0.000019 0.000027 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.977696e-10 Optimization completed. -- Stationary point found. 1 6-311++G(2d,2p) (5D, 7F) 15 2 6 6 2 15 6 6 AG B1G B2G B3G AU B1U B2U B3U 13 2 6 6 2 13 6 6 AG B1G B2G B3G AU B1U B2U B3U 54 84 58 9 9 31.0969464943 2 2 1 4.00e+00 60 F F2 D*H 8 D2H 8 C2 2 10091000 10091000 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;; 0.0000000 28.0022728 28.0022728 (SGG)|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIG)|(PIG)|(SGG)|(SGU)|(SGG)|(SGU) 1 -199.385765614 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11 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=4622260. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 6.75D-15 1.67D-08 XBig12= 7.56D+00 2.69D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 6.75D-15 1.67D-08 XBig12= 4.56D+00 8.81D-01. 6 vectors produced by pass 2 Test12= 6.75D-15 1.67D-08 XBig12= 1.95D-01 2.46D-01. 6 vectors produced by pass 3 Test12= 6.75D-15 1.67D-08 XBig12= 3.92D-03 2.59D-02. 6 vectors produced by pass 4 Test12= 6.75D-15 1.67D-08 XBig12= 2.46D-05 2.51D-03. 6 vectors produced by pass 5 Test12= 6.75D-15 1.67D-08 XBig12= 4.18D-08 7.71D-05. 4 vectors produced by pass 6 Test12= 6.75D-15 1.67D-08 XBig12= 2.99D-11 1.54D-06. 1 vectors produced by pass 7 Test12= 6.75D-15 1.67D-08 XBig12= 3.37D-14 4.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 41 with 6 vectors. Isotropic polarizability for W= 0.000000 6.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT15.800S 2023-08-21T16:14:47.000 -24.88305 -24.88299 -1.40761 -1.13925 -0.63419 -0.57291 -0.57291 -0.43064 -0.43064 -0.12926 0.12750 0.17608 0.19694 0.19694 0.27235 0.27611 0.27611 0.43784 1.18277 1.18277 1.20621 1.31209 1.32070 1.32070 1.56530 1.66464 1.66464 1.83709 1.83709 1.86355 2.07383 2.07383 2.10869 2.58341 2.58341 3.39978 6.07081 6.19322 6.19322 6.26599 6.26599 6.65404 8.88571 8.88571 8.92002 8.92002 9.06082 9.06082 9.32049 9.32049 9.47815 9.70225 66.75272 66.84335 1-SGG. Mulliken charges: 1 1 2 F F -0.000000 -0.000000 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 F F -0.000000 -0.000000 0.00000 4.211 -0.000 4.211 0.000 0.000 10.948 4.541 -0.000 4.541 -0.000 -0.000 17.090 -4.2174 -4.2174 -0.0012 -0.0012 -0.0002 1081.8118 1 SGG 1081.8118 18.9984 13.1000 0.0000 -0.00 0.00 0.71 0.00 0.00 -0.71 9 9 298.150 1.00000 1 2 9 9 18.99840 18.99840 37.99681 -0.00000 64.44981 64.44981 -0.0 1.0 -0.0 0.0 0.0 1.0 1.0 0.0 -0.0 2 1.34390 6470.7 1556.49 0.002465 0.004852 0.005796 -0.017127 -199.383301 -199.380914 -199.379970 -199.402893 3.045 5.264 48.245 0.000 0.000 0.000 0.889 2.981 36.834 0.592 1.987 11.345 1.563 0.296 0.067 0.754839e+08 7.877854 18.139430 0.102676e+10 9.011467 20.749669 0.739164e-01 -1.131259 -2.604820 0.100543e+01 0.002354 0.005419 0.100000e+01 0.000000 0.000000 0.920608e+07 6.964075 16.035374 0.110927e+03 2.045039 4.708876 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 -0.0000 -0.0000 0.0000 -9.6926 -9.6926 -8.8799 0.0000 0.0000 0.0000 -0.2709 -0.2709 0.5418 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 -5.8932 -5.8932 -28.7338 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.9644 -6.5808 -6.5808 0.0000 0.0000 -0.0000 (SGU)|(SGG)|(SGU)|(PIU)|(PIU)|(SGG)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(SGU)|(SGG)|(PIG)|(PIG)|(SGG)|(PIU)|(PIU)|(DLTG)|(DLTG)|(SGU)|(DLTU)|(DLTU)|(SGG)|(PIG)|(PIG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG)|(SGU)|(PIU)|(PIU)|(DLTG)|(DLTG)|(DLTU)|(DLTU)|(PIG)|(PIG)|(SGG)|(SGU)|(SGG)|(SGU) (SGG)|(SGU)|(SGG)|(SGU)|(SGG)|(PIU)|(PIU)|(PIG)|(PIG) 0 1-SGG -199.3857656 2.121E-10 9.139E-6 0.0024645 0.0048518 -199.3809138 -199.3799696 -199.4028926 -0.2014159,-0.2014159,0.4028319,0.,0.,0. D*H [C*(F1.F1)] 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 4.2113418|0.|4.2113418|0.|0.|10.9476052 0.000000000 -0.000000000 -0.000015829 -0.000000000 0.000000000 0.000015829 37.9968064 AuxInfo=1/0/N:1,2/E:(1,2)/rA:2FF/rB:s1;/rC:;;