Gaussian 16 GINC-KIMIK2054 LMORAN ch3sch2ch3-Ts_6311+Gd AM64L-G16RevA.03 25-Apr-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 30 30 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=maxstep=4 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm empiricaldispersion=gd3 232.2352 -1 1 AuxInfo=1/0/N:23,13,17,14,16,18,15,28,29,30,27;9,1,6,5/E:(2,3)(4,5)(8,9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.1;/rA:30CHHHSCHHCHHHC3C3C3C3C3C3HHHHCHHHSO1O1O1/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;;s13;s14;s15;s16;s13s17;s13;s14;s16;s17;s18;s23;s23;s23;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-25127.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=maxstep=4 freq=noraman b3lyp/6-311+g(d) scrf=(smd,solvent=water 1/8=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3sch2ch3-Ts_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 1 1 1 32 12 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 32 16 16 16 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 15.9949146 0 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 0 0 0 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 6 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 23 23 23 27 27 27 2 3 4 5 28 28 28 6 7 8 9 10 11 12 14 18 19 15 20 16 27 17 21 18 22 23 24 25 26 28 29 30 1.091 1.0904 1.0911 1.8268 2.9149 2.9174 3.0185 1.8401 1.0931 1.0931 1.5231 1.0936 1.0938 1.0936 1.3956 1.3981 1.0855 1.3914 1.0832 1.3969 1.8032 1.3901 1.0841 1.4032 1.0858 1.506 1.0937 1.095 1.0918 1.4953 1.4973 1.4932 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 5 7 7 8 6 6 6 10 10 11 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 18 18 18 24 24 25 15 15 15 28 28 29 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 3 4 5 4 5 5 28 28 28 6 7 8 9 8 9 9 10 11 12 11 12 12 18 19 19 15 20 20 16 27 27 17 21 21 18 22 22 17 23 23 24 25 26 25 26 26 28 29 30 29 30 30 3 4 27 4 27 27 108.9435 109.6166 110.7912 108.9443 107.7198 110.7684 91.2528 91.1307 85.856 98.9395 108.0994 108.1152 110.9738 107.9544 110.7891 110.7914 111.6336 109.8425 111.6233 107.7214 108.1348 107.7246 121.1944 119.1987 119.6067 119.3879 120.2777 120.3321 120.5341 120.3775 119.0536 119.402 120.5378 120.0581 121.1939 119.3355 119.4704 118.2867 121.3856 120.3267 111.1859 110.8135 111.6185 106.9508 108.255 107.8292 106.129 106.2703 106.5601 111.9985 112.8209 112.4692 35.4428 34.9259 108.6059 34.7515 113.6203 142.2641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 18 18 19 19 14 14 19 19 13 13 20 20 14 14 27 27 14 14 14 16 16 16 15 15 21 21 16 16 22 22 13 13 13 17 17 17 15 15 15 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 2 2 2 3 3 3 4 4 4 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 18 18 18 18 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 6 6 6 3 4 27 2 4 27 2 3 27 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 17 23 17 23 16 27 16 27 17 21 17 21 28 29 30 28 29 30 18 22 18 22 13 23 13 23 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 56.4629 -62.662 174.7913 -56.3829 63.1606 -176.6246 59.3 -59.8245 -178.1398 61.0119 -179.919 -60.8622 -30.5382 31.8897 -135.376 30.5579 -32.3548 119.7632 -31.9739 32.4192 -12.0153 58.2013 -58.4233 179.8825 60.5848 -179.9929 -60.5733 -179.3216 -59.8993 59.5203 -59.5301 59.8921 179.3118 0.2908 179.7342 -179.5636 -0.1202 -0.194 179.4414 179.6598 -0.7048 -0.3323 -178.1676 -179.7754 2.3893 0.2807 179.7496 178.1444 -2.3867 -137.2259 103.3941 -16.748 44.9069 -74.4731 165.3848 -0.185 179.6241 -179.6565 0.1526 0.141 -179.4984 -179.6678 0.6927 129.8431 -111.3506 8.8473 -50.5288 68.2775 -171.5246 171.3104 133.5899 159.4106 -73.1344 -110.8549 -85.0342 54.9776 17.2571 43.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 391 RedAO= T EigKep= 1.25D-06 NBF= 391 NBsUse= 391 1.00D-06 EigRej= -1.00D+00 NBFU= 391 Berny optimization. local minimum Step number 141 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00011 0.00025 0.00070 0.00087 0.00230 0.00253 0.00357 0.00452 0.00626 0.01426 0.01620 0.01790 0.01989 0.02070 0.02137 0.02162 0.02347 0.02543 0.02699 0.03265 0.04079 0.04370 0.04974 0.05431 0.05469 0.05682 0.06536 0.07051 0.07191 0.08465 0.10153 0.10913 0.11305 0.12805 0.13918 0.14640 0.15341 0.15701 0.15729 0.15824 0.15940 0.16112 0.16221 0.16328 0.17744 0.18600 0.19784 0.21246 0.21845 0.21950 0.22434 0.23036 0.23114 0.24115 0.24503 0.26843 0.27807 0.28743 0.30706 0.31594 0.32070 0.33739 0.34170 0.34325 0.34454 0.34466 0.34492 0.34555 0.34637 0.35190 0.35313 0.35351 0.35725 0.36251 0.37716 0.42446 0.43597 0.46791 0.47339 0.47575 0.60433 0.62855 0.77873 -3.59251299e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.06053 2.06020 2.06019 3.45185 7.14370 6.43339 5.70052 3.47787 2.06559 2.06562 2.87818 2.06675 2.06713 2.06679 2.63597 2.64331 2.05140 2.63064 2.04706 2.63853 3.40883 2.62824 2.04882 2.65050 2.05183 2.84582 2.06548 2.07009 2.06362 2.83000 2.82604 2.82116 1.90176 1.91323 1.93238 1.90097 1.88213 1.93262 1.25166 1.58621 1.97795 1.72364 1.88627 1.88633 1.93814 1.88362 1.93379 1.93376 1.94817 1.91694 1.94834 1.88031 1.88743 1.88005 2.11549 2.08036 2.08734 2.08401 2.09869 2.10046 2.10305 2.10027 2.07903 2.08453 2.10350 2.09514 2.11502 2.08230 2.08587 2.06424 2.11489 2.10387 1.94403 1.93112 1.94807 1.86862 1.89197 1.87686 1.85411 1.85126 1.85815 1.95529 1.96340 1.97105 0.48836 0.48145 1.16765 0.54704 1.54615 1.59544 1.23718 -0.84161 -2.97882 -1.48507 0.60136 2.69965 1.31050 -0.76878 -2.83562 1.06812 -3.13599 -1.05775 -0.65595 0.58023 -3.06832 0.61784 -0.38101 1.27778 -0.60282 0.41688 -1.06592 1.01851 -1.01577 -3.14022 1.05742 -3.14143 -1.05731 -3.12932 -1.04498 1.03914 -1.03909 1.04525 3.12937 -0.00197 -3.13784 3.13864 0.00277 -0.00370 3.11733 3.13887 -0.02328 0.00738 3.10471 -3.13994 -0.04261 -0.00696 3.13988 -3.10483 0.04202 -1.78009 2.41973 0.31611 1.31785 -0.76552 -2.86914 0.00113 -3.13975 3.13749 -0.00339 0.00413 -3.11704 -3.13818 0.02384 2.45732 -1.74950 0.33986 -0.70530 1.37106 -2.82276 3.12062 2.80258 -2.93573 -1.14859 -1.46663 -0.92176 1.09416 0.77612 1.32100 -0.00000 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00007 0.00047 -0.00035 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00021 0.00024 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 -0.00000 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00024 -0.00025 -0.00025 -0.00024 -0.00025 -0.00025 -0.00000 0.00008 0.00009 -0.00000 0.00008 0.00009 -0.00000 0.00008 0.00009 -0.00001 0.00000 -0.00001 0.00002 0.00071 0.00047 -0.00049 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00025 -0.00015 0.00040 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 -0.00010 -0.00002 -0.00003 -0.00002 -0.00016 0.00026 0.00025 0.00025 -0.00037 -0.00036 -0.00036 0.00020 0.00018 0.00019 -0.00003 -0.00003 -0.00003 -0.00008 0.00003 -0.00023 0.00001 0.00015 -0.00012 -0.00009 -0.00009 -0.00032 -0.00007 -0.00007 -0.00008 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00002 -0.00003 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00006 0.00006 0.00005 0.00007 0.00007 0.00007 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00011 -0.00012 -0.00012 -0.00012 -0.00012 -0.00012 -0.00011 -0.00003 -0.00005 -0.00011 -0.00003 -0.00005 -0.00011 -0.00003 -0.00005 2.06052 2.06020 2.06018 3.45187 7.14441 6.43385 5.70003 3.47788 2.06559 2.06561 2.87818 2.06675 2.06713 2.06679 2.63597 2.64331 2.05140 2.63064 2.04706 2.63853 3.40883 2.62824 2.04882 2.65051 2.05183 2.84582 2.06548 2.07009 2.06362 2.83001 2.82605 2.82116 1.90177 1.91324 1.93237 1.90097 1.88212 1.93262 1.25140 1.58607 1.97834 1.72363 1.88626 1.88633 1.93814 1.88362 1.93379 1.93376 1.94817 1.91693 1.94833 1.88031 1.88744 1.88005 2.11549 2.08036 2.08734 2.08401 2.09870 2.10046 2.10305 2.10027 2.07904 2.08453 2.10350 2.09514 2.11502 2.08230 2.08587 2.06424 2.11490 2.10387 1.94403 1.93112 1.94808 1.86861 1.89197 1.87686 1.85412 1.85126 1.85815 1.95529 1.96340 1.97105 0.48831 0.48135 1.16763 0.54701 1.54613 1.59529 1.23744 -0.84137 -2.97857 -1.48544 0.60101 2.69929 1.31070 -0.76860 -2.83543 1.06809 -3.13602 -1.05778 -0.65604 0.58026 -3.06855 0.61786 -0.38085 1.27766 -0.60291 0.41679 -1.06624 1.01844 -1.01584 -3.14030 1.05739 -3.14146 -1.05734 -3.12936 -1.04502 1.03910 -1.03912 1.04522 3.12934 -0.00196 -3.13785 3.13865 0.00275 -0.00370 3.11732 3.13888 -0.02328 0.00736 3.10470 -3.13994 -0.04260 -0.00696 3.13988 -3.10483 0.04201 -1.78003 2.41979 0.31617 1.31791 -0.76545 -2.86907 0.00114 -3.13974 3.13751 -0.00337 0.00411 -3.11705 -3.13819 0.02383 2.45721 -1.74962 0.33974 -0.70541 1.37094 -2.82288 3.12051 2.80256 -2.93578 -1.14870 -1.46666 -0.92180 1.09405 0.77610 1.32095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001269 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.678845e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 6 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 23 23 23 27 27 27 2 3 4 5 28 28 28 6 7 8 9 10 11 12 14 18 19 15 20 16 27 17 21 18 22 23 24 25 26 28 29 30 1.0904 1.0902 1.0902 1.8266 3.7803 3.4044 3.0166 1.8404 1.0931 1.0931 1.5231 1.0937 1.0939 1.0937 1.3949 1.3988 1.0856 1.3921 1.0833 1.3962 1.8039 1.3908 1.0842 1.4026 1.0858 1.5059 1.093 1.0954 1.092 1.4976 1.4955 1.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 5 7 7 8 6 6 6 10 10 11 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 18 18 18 24 24 25 15 15 15 28 28 29 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 3 4 5 4 5 5 28 28 28 6 7 8 9 8 9 9 10 11 12 11 12 12 18 19 19 15 20 20 16 27 27 17 21 21 18 22 22 17 23 23 24 25 26 25 26 26 28 29 30 29 30 30 3 4 27 4 27 27 108.9631 109.6203 110.7173 108.9173 107.8378 110.731 71.7146 90.8833 113.3279 98.757 108.075 108.0789 111.0471 107.9232 110.7981 110.7964 111.6221 109.8325 111.6316 107.7339 108.1418 107.7188 121.2085 119.1958 119.5957 119.4052 120.2463 120.3476 120.4958 120.3365 119.1199 119.435 120.5218 120.0425 121.1817 119.3069 119.5114 118.2721 121.1745 120.5428 111.3845 110.645 111.6161 107.0641 108.4021 107.5362 106.2329 106.0694 106.4642 112.0299 112.4946 112.9329 27.9809 27.5849 66.9012 31.3432 88.5878 91.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 18 18 19 19 14 14 19 19 13 13 20 20 14 14 27 27 14 14 14 16 16 16 15 15 21 21 16 16 22 22 13 13 13 17 17 17 15 15 15 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 27 27 27 27 27 27 27 27 2 2 2 3 3 3 4 4 4 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 18 18 18 18 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 6 6 6 3 4 27 2 4 27 2 3 27 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 17 23 17 23 16 27 16 27 17 21 17 21 28 29 30 28 29 30 18 22 18 22 13 23 13 23 24 25 26 24 25 26 2 3 4 2 3 4 2 3 70.8852 -48.2209 -170.6739 -85.0881 34.4555 154.6788 75.0863 -44.048 -162.4688 61.1986 -179.6791 -60.6044 -37.5834 33.2447 -175.8017 35.3999 -21.8301 73.2112 -34.539 23.8857 -61.073 58.3565 -58.1993 -179.9216 60.5856 -179.9905 -60.5793 -179.2971 -59.8731 59.5381 -59.5356 59.8884 179.2996 -0.1129 -179.7852 179.8308 0.1585 -0.2123 178.6096 179.8443 -1.3339 0.4226 177.8866 -179.9055 -2.4415 -0.3991 179.902 -177.8936 2.4075 -101.9916 138.6403 18.112 75.507 -43.8611 -164.3894 0.0646 -179.8944 179.765 -0.194 0.2364 -178.5931 -179.8046 1.3658 140.7941 -100.2392 19.4728 -40.4107 78.5561 -161.732 178.7985 160.5762 -168.2049 -65.8093 -84.0316 -52.8128 62.6909 44.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0233841115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2352 AuxInfo=1/0/N:23,13,17,14,16,18,15,28,29,30,27;9,1,6,5/E:(2,3)(4,5)(8,9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.1;/rA:30CHHHSCHHCHHHC3C3C3C3C3C3HHHHCHHHSO1O1O1/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;;s13;s14;s15;s16;s13s17;s13;s14;s16;s17;s18;s23;s23;s23;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.091041 0.000000 1.090354 1.775283 0.000000 1.091064 1.783277 1.775310 0.000000 1.826763 2.437698 2.395497 2.437410 0.000000 2.787054 2.966036 3.759612 2.964281 1.840091 0.000000 2.903285 3.200110 3.917027 2.660680 2.414642 1.093083 0.000000 2.905651 2.665020 3.919668 3.201085 2.414854 1.093074 1.768127 0.000000 4.187659 4.405822 5.054888 4.403151 2.777097 1.523131 2.167167 2.167188 0.000000 4.539134 4.657011 5.302209 4.981973 2.991977 2.178119 3.084049 2.525921 1.093640 0.000000 4.942822 5.034895 5.898862 5.031996 3.750247 2.155775 2.501503 2.501486 1.093812 1.766555 0.000000 4.537464 4.982940 5.300119 4.652468 2.991720 2.177989 2.525676 3.083968 1.093637 1.771055 1.766588 0.000000 7.807545 7.616148 7.148805 7.826843 9.506016 10.484045 10.381069 10.228516 11.953104 12.207463 12.588646 12.335598 0.000000 6.562128 6.313334 5.916725 6.679490 8.241251 9.222697 9.191210 8.934863 10.677784 10.887853 11.323851 11.099356 1.395612 0.000000 5.637502 5.353133 5.152593 5.623096 7.407596 8.207100 8.083924 7.904008 9.700801 10.000686 10.274504 10.143529 2.406181 1.391440 0.000000 6.192175 5.960607 5.843778 5.935838 8.011654 8.625737 8.332186 8.353542 10.144963 10.573404 10.629929 10.556310 2.786015 2.421221 1.396871 0.000000 7.497053 7.323722 7.084905 7.202895 9.304637 9.961906 9.629604 9.723447 11.478208 11.924960 11.967819 11.848238 2.404804 2.786251 2.406244 1.390052 0.000000 8.239991 8.078416 7.683219 8.078058 10.006438 10.839376 10.600365 10.604642 12.340677 12.704788 12.905483 12.701019 1.398141 2.433889 2.802633 2.433438 1.403180 0.000000 8.594311 8.418084 7.861595 8.689370 10.228573 11.305626 11.259875 11.057674 12.746968 12.944211 13.425273 13.117477 1.085451 2.145685 3.386227 3.871435 3.392070 2.152333 0.000000 6.490609 6.220214 5.768289 6.779698 8.051987 9.150242 9.243894 8.849092 10.549859 10.655022 11.250985 10.985486 2.155303 1.083166 2.152120 3.403509 3.869405 3.413187 2.471291 0.000000 5.810229 5.569036 5.635689 5.413907 7.630228 8.050821 7.663144 7.776268 9.571234 10.077746 9.977033 9.990362 3.870139 3.404951 2.159999 1.084148 2.148788 3.412995 4.955557 4.301330 0.000000 8.089479 7.945190 7.761136 7.669525 9.896285 10.432792 10.001008 10.215964 11.946445 12.469296 12.374336 12.293302 3.390686 3.872045 3.388412 2.142463 1.085812 2.155697 4.292597 4.955193 2.465056 0.000000 9.685398 9.561121 9.111416 9.476817 11.444204 12.284177 12.003375 12.073519 13.785277 14.173874 14.344507 14.113878 2.532952 3.819448 4.308538 3.809155 2.524047 1.505965 2.740146 4.687066 4.672183 2.721010 0.000000 9.871884 9.845468 9.307590 9.562359 11.615382 12.444014 12.083772 12.311114 13.936191 14.391065 14.489573 14.196552 3.307247 4.497291 4.812396 4.119945 2.783397 2.157466 3.582823 5.408614 4.845140 2.667201 1.093719 0.000000 10.287038 10.074109 9.789768 10.062834 12.078965 12.804466 12.509951 12.522977 14.319881 14.715879 14.820102 14.704576 3.200425 4.413088 4.802375 4.190451 2.894009 2.153763 3.413987 5.290322 4.958328 2.879961 1.094953 1.758820 0.000000 10.195447 10.089289 9.535121 10.071265 11.908439 12.866636 12.649545 12.667858 14.349317 14.680713 14.963151 14.664702 2.647837 4.039675 4.824772 4.591119 3.431621 2.161343 2.402618 4.718828 5.542732 3.774964 1.091772 1.770954 1.767181 0.000000 4.131105 3.676068 3.773995 4.299556 5.862864 6.601306 6.600288 6.219310 8.074539 8.309767 8.647080 8.598905 4.075500 2.779480 1.803249 2.765766 4.061939 4.605322 4.925010 2.917598 2.896080 4.908059 6.111000 6.589134 6.564613 6.603342 0.000000 3.134614 2.914854 2.917429 3.018504 4.957113 5.616384 5.443706 5.391015 7.123893 7.514681 7.682624 7.552445 4.964291 3.817783 2.643045 3.076107 4.419092 5.231434 5.891329 4.103401 2.786468 5.060672 6.692948 6.950418 7.208423 7.293591 1.495282 0.000000 4.780624 4.031204 4.702746 4.963794 6.428872 6.833932 6.866009 6.234496 8.281360 8.482447 8.709564 8.957418 4.774946 3.587504 2.647006 3.321726 4.575389 5.201801 5.616888 3.735082 3.271139 5.315262 6.654589 7.236719 6.882003 7.211272 1.497326 2.480964 0.000000 4.150929 3.766729 3.540057 4.636632 5.648885 6.695023 6.900740 6.357510 8.063833 8.129338 8.765966 8.561406 4.355142 2.966228 2.648811 3.920923 5.045671 5.245256 4.949809 2.552341 4.266808 6.010200 6.712473 7.259501 7.273536 6.988087 1.493184 2.489459 2.486073 0.000000 1.4471832 0.1224702 0.1209783 -10.20144 -10.19002 -10.18698 -10.18537 -10.18462 -10.17691 -10.17676 -10.17671 -10.15966 -10.15667 -8.11420 -7.91602 -6.07705 -6.07693 -6.07565 -5.87989 -5.87643 -5.86979 -1.11536 -0.98021 -0.97716 -0.87123 -0.79847 -0.78697 -0.75624 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1.79907 1.85379 1.85740 1.87039 1.89079 1.92068 1.92687 1.94033 1.94480 1.94599 1.97291 1.98282 2.01348 2.05392 2.07276 2.13570 2.14178 2.26644 2.29882 2.30908 2.32437 2.34551 2.40440 2.46359 2.47534 2.48979 2.49241 2.50951 2.51211 2.51757 2.53185 2.53768 2.58153 2.58830 2.64562 2.65841 2.66218 2.70133 2.76280 2.77750 2.80520 2.83336 2.83501 2.84595 2.86221 2.86320 2.87340 2.87777 2.88263 2.90518 2.97425 2.97806 2.98071 3.02254 3.04494 3.07597 3.10727 3.10867 3.12080 3.12530 3.13392 3.13966 3.16235 3.17769 3.18088 3.19083 3.20426 3.22590 3.24769 3.29998 3.31989 3.35041 3.39415 3.42082 3.49434 3.59093 3.59528 3.63502 3.70576 3.79292 3.90445 4.01810 4.13302 4.78907 5.01942 5.04373 5.06487 5.08318 5.09493 5.12316 5.16772 5.27918 5.28515 7.88564 8.19781 17.33671 17.38681 17.41055 17.42739 17.46536 17.48139 23.29868 23.42340 23.47939 23.65548 23.66269 23.83694 23.88508 24.02619 24.04605 24.13843 49.89258 49.89674 49.95701 189.04322 189.29096 -10.9975 3.2367 -8.6803 14.3795 -123.8457 -106.5658 -130.2756 -12.9890 -35.3653 1.9623 -3.6167 13.6632 -10.0466 -12.9890 -35.3653 1.9623 -846.8774 236.9897 -208.8729 -326.5378 -27.5245 -215.3956 -428.6380 91.6159 -56.6361 -7.0884 -14063.0581 -1831.6840 -916.3619 1165.3002 -1464.8629 2150.7020 142.0817 -774.5100 185.9748 -2737.4083 -3284.2867 -476.2813 -19.8169 -156.1089 791.2445 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2352 AuxInfo=1/0/N:23,13,17,14,16,18,15,28,29,30,27;9,1,6,5/E:(2,3)(4,5)(8,9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.1;/rA:30CHHHSCHHCHHHC3C3C3C3C3C3HHHHCHHHSO1O1O1/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;;s13;s14;s15;s16;s13s17;s13;s14;s16;s17;s18;s23;s23;s23;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.090386 0.000000 1.090211 1.774849 0.000000 1.090206 1.782081 1.774197 0.000000 1.826641 2.436134 2.396919 2.436189 0.000000 2.783407 2.962118 3.757456 2.956579 1.840411 0.000000 2.900115 3.198734 3.913321 2.652994 2.414580 1.093062 0.000000 2.898668 2.657347 3.914788 3.188802 2.414644 1.093077 1.767762 0.000000 4.185346 4.401126 5.055209 4.397576 2.778526 1.523068 2.167207 2.167197 0.000000 4.536596 4.650689 5.303583 4.976390 2.993547 2.177949 3.083994 2.525822 1.093677 0.000000 4.939049 5.029162 5.897364 5.024022 3.751365 2.155643 2.501285 2.501365 1.093880 1.766779 0.000000 4.537697 4.980683 5.302668 4.650803 2.993640 2.178083 2.526007 3.084094 1.093699 1.771214 1.766628 0.000000 7.702363 7.363415 7.407499 7.444836 9.526827 10.018810 9.713391 9.649375 11.541037 11.963929 11.950533 12.015914 0.000000 6.328258 5.993857 6.025962 6.123596 8.149341 8.695605 8.438196 8.343210 10.216019 10.614205 10.667937 10.689367 1.394893 0.000000 5.536413 5.234690 5.420245 5.160418 7.354322 7.710332 7.340702 7.389433 9.231119 9.726976 9.612505 9.690127 2.406322 1.392077 0.000000 6.359406 6.091085 6.395084 5.797066 8.122503 8.242794 7.721635 7.938549 9.734395 10.339177 9.994706 10.173440 2.785548 2.420770 1.396248 0.000000 7.724262 7.438832 7.705337 7.176892 9.500373 9.627457 9.098458 9.300568 11.116176 11.718591 11.354102 11.558715 2.404659 2.786221 2.406759 1.390804 0.000000 8.337220 8.017326 8.170480 7.924418 10.155600 10.458780 10.029903 10.099619 11.972244 12.490749 12.284908 12.434529 1.398780 2.433989 2.803212 2.433428 1.402586 0.000000 8.413240 8.061842 8.025541 8.248637 10.222054 10.821218 10.582105 10.436751 12.338530 12.700667 12.791166 12.820805 1.085556 2.145095 3.386505 3.871078 3.391906 2.152876 0.000000 6.052558 5.708650 5.617839 6.022203 7.833298 8.555366 8.421508 8.200969 10.056097 10.358315 10.590244 10.534312 2.154401 1.083258 2.152934 3.403286 3.869477 3.413218 2.470110 0.000000 6.111557 5.889950 6.302522 5.418972 7.784790 7.719114 7.096790 7.454329 9.169134 9.852770 9.351852 9.584773 3.869727 3.404667 2.159303 1.084190 2.149333 3.412857 4.955264 4.301358 0.000000 8.451541 8.187077 8.513842 7.815693 10.180646 10.169989 9.559343 9.857994 11.624083 12.288350 11.784139 12.049802 3.390939 3.871984 3.388479 2.142805 1.085781 2.155579 4.292947 4.955242 2.465086 0.000000 9.843078 9.514530 9.663979 9.420248 11.661343 11.942353 11.494271 11.567766 13.451645 13.977718 13.736415 13.917030 2.530864 3.817504 4.308910 3.811031 2.526239 1.505942 2.736356 4.684087 4.674713 2.725694 0.000000 10.288447 10.038274 10.134986 9.766773 12.088118 12.325155 11.793207 12.013774 13.820654 14.414243 14.079525 14.230762 3.356350 4.536914 4.821944 4.091133 2.733643 2.159367 3.659349 5.464967 4.799062 2.569208 1.093005 0.000000 10.290008 9.862184 10.186780 9.894119 12.095694 12.260234 11.832830 11.802436 13.755349 14.262404 13.977486 14.287806 3.124742 4.353310 4.792388 4.237379 2.967215 2.152007 3.290381 5.203329 5.030367 3.015958 1.095444 1.759928 0.000000 10.289915 9.978498 10.006109 9.938278 12.116180 12.534307 12.140141 12.170327 14.054238 14.533299 14.402470 14.508175 2.664764 4.050771 4.826407 4.582381 3.418861 2.161481 2.434939 4.735462 5.529805 3.754952 1.092020 1.772218 1.764478 0.000000 3.733676 3.477247 3.685291 3.400762 5.550551 5.972294 5.665022 5.707721 7.494859 7.971711 7.946307 7.941325 4.075557 2.780013 1.803874 2.766735 4.063597 4.606437 4.924860 2.918022 2.897174 4.909271 6.112282 6.588664 6.571313 6.601631 0.000000 3.590673 3.780283 3.404401 3.016584 5.311208 5.912343 5.473720 5.923491 7.387806 7.961598 7.918022 7.632417 4.764197 3.576043 2.647078 3.331506 4.581599 5.200188 5.600640 3.715792 3.288735 5.323671 6.661896 6.956476 7.294356 7.116675 1.497574 0.000000 3.680702 3.223878 4.052484 3.242139 5.341581 5.295491 4.912984 4.894926 6.790411 7.331849 7.065080 7.344124 4.970430 3.825217 2.642696 3.069127 4.415922 5.232824 5.900860 4.115965 2.772959 5.054954 6.689582 7.122134 6.966090 7.347119 1.495477 2.481789 0.000000 3.566913 3.152092 3.274904 3.678729 5.334003 6.033048 5.992851 5.685784 7.520018 7.800723 8.085586 8.027912 4.355533 2.967978 2.647484 3.917756 5.043769 5.244447 4.951585 2.557784 4.262996 6.007553 6.708169 7.353527 7.132281 7.016616 1.492895 2.486407 2.490995 0.000000 1.8239273 0.1291762 0.1247654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 382 381 382 382 382 MxSgAt= 30 MxSgA2= 30. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0233436647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0232788653 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0231750024 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0230082500 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227967290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0228952235 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227858212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227779214 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227071152 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0226976702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227277056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0227683173 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0230550346 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0231496313 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0238888201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235976786 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235180900 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0233710027 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236047690 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235900749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236709059 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241639745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0237413278 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242424654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236620810 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0235559065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0238387671 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0238911897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236447730 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0240584158 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0240449383 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0237580851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244494723 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241207039 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0239819233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0248818822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243905159 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236411939 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241524782 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241810904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0239868240 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0248909286 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243219796 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242678581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243063648 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243553227 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244055654 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0241746817 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242989688 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243277555 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243207423 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243273190 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243381825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244856125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243822084 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243193437 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243788218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243578171 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243983637 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243362456 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243479436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244463025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244776122 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244146271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242829731 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0246003030 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243867757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243927561 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243230047 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244900606 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244051716 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242211749 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0246899194 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243869828 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243897588 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242758803 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243278805 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243777554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244412863 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243373421 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0247634813 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0245042118 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244278697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244690518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244944070 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244632702 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243299528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243772345 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243562801 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243782553 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244556906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244404634 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243899562 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243893997 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243887209 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243871839 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243582584 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243401746 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243627337 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243873742 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243873348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243887611 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243827392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243801905 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243714310 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243699417 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243682784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243697318 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243714904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243728352 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243743185 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243737202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243734395 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243778848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243980182 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244786709 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243953727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243668840 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243944514 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243947257 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0236839026 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244608806 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0244222763 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243957270 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243475615 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243326560 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243238564 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242808477 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0242756577 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243036984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243061381 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243097271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243251386 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243258769 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243233850 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243217360 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243221974 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243223678 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243235432 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243250290 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 391 RedAO= T EigKep= 1.30D-06 NBF= 391 NBsUse= 391 1.00D-06 EigRej= -1.00D+00 NBFU= 391 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 379 379 379 379 379 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1411.82495689940 -1412.03620502764 -0.211248128238 -1412.48227181918 -0.446066791544 -1412.50788634669 -0.025614527507 -1412.51529010723 -0.007403760539 -1412.51583302865 -0.000542921425 -1412.51587341757 -0.000040388919 -1412.51587603845 -0.000002620879 -1412.51587612000 -0.000000081547 -1412.51587616174 -0.000000041742 -1412.51587616432 -0.000000002580 -1412.51587616470 -0.000000000386 -1412.51587616464 0.000000000063 -1412.51587616468 -0.000000000037 -1412.51587616472 -0.000000000038 -1412.51587616475 -0.000000000031 -1412.51587616 16 1.408881657848e+03 -5.657391165861e+03 1.682589658078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392880760 LenY= 392715483 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. Fock matrices will be formed incrementally for 20 cycles. -4.32674459e+00 1.27340700e+00 -3.41509682e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 6 1 1 1 16 6 1 1 6 1 1 1 6 6 6 6 6 6 1 1 1 1 6 1 1 1 16 8 8 8 -0.001378889 -0.000359365 0.000559644 -0.000248371 -0.000413884 -0.000401163 -0.000103341 0.000590937 0.000213123 0.000010008 -0.000026486 0.000046195 -0.000096993 0.000084718 -0.000166097 -0.000115354 -0.000128803 0.000028134 0.000017906 0.000011754 -0.000017024 0.000017960 0.000003100 0.000008007 0.000013369 0.000126202 0.000005416 0.000008681 -0.000016042 0.000030795 -0.000031031 0.000057686 0.000002986 0.000005566 -0.000023749 -0.000035285 0.000013232 0.000045195 -0.000024249 0.000094097 0.000011782 -0.000194559 0.000169907 -0.000059176 0.000532329 -0.000012445 -0.000127473 -0.000019283 0.000038515 -0.000021615 0.000066496 -0.000036766 -0.000018427 -0.000027099 -0.000035776 -0.000016199 0.000023548 -0.000015995 -0.000002677 0.000051385 -0.000041041 0.000001390 0.000036964 -0.000022986 0.000041090 -0.000028509 0.000040228 0.000005745 0.000013418 0.000012720 -0.000019567 -0.000002687 0.000006828 0.000007289 -0.000005640 0.000058003 -0.000037021 -0.000009629 -0.001384361 0.000598722 -0.002684884 0.002698582 -0.000422985 0.001015656 0.000426455 0.000337097 0.000551769 -0.000108707 -0.000229237 0.000430243 0.002698582 0.000499784 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -1412.51758058257 -1412.51758187068 -0.000001288114 -1412.51758185997 0.000000010710 -1412.51758189225 -0.000000032284 -1412.51758189288 -0.000000000629 -1412.51758189313 -0.000000000250 -1412.51758189318 -0.000000000048 -1412.51758189312 0.000000000058 -1412.51758189306 0.000000000067 -1412.51758189313 -0.000000000077 -1412.51758189 10 1.408878197896e+03 -5.685355336478e+03 1.696673100052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392880760 LenY= 392715483 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. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G16/g16/l716.exe) PT463805.800S 2020-04-26T22:37:34.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C H H H S C H H C H H H C C C C C C H H H H C H H H S O O O -0.668497 0.285587 0.282695 0.280635 -0.190635 -0.271784 0.276829 0.276086 -1.074813 0.260224 0.265001 0.259946 -1.037647 0.200140 -1.149107 0.141993 -0.308720 0.966240 0.262905 0.272678 0.277763 0.265355 -1.061308 0.275073 0.289579 0.273067 0.665868 -0.422830 -0.407223 -0.485101 -1.00000 -10.20155 -10.19008 -10.18703 -10.18542 -10.18475 -10.17699 -10.17674 -10.17672 -10.15962 -10.15668 -8.11470 -7.91649 -6.07757 -6.07745 -6.07616 -5.88037 -5.87692 -5.87024 -1.11572 -0.98073 -0.97760 -0.87126 -0.79869 -0.78699 -0.75625 -0.73380 -0.70223 -0.64053 -0.62785 -0.61761 -0.57697 -0.57379 -0.52259 -0.48122 -0.46820 -0.46393 -0.45490 -0.45283 -0.44507 -0.43271 -0.42955 -0.41977 -0.41897 -0.41192 -0.38516 -0.37436 -0.37301 -0.36741 -0.35205 -0.34917 -0.34499 -0.34398 -0.34050 -0.31066 -0.30695 -0.30508 -0.29844 -0.26680 -0.26466 -0.25079 -0.21920 -0.02896 -0.02100 0.00373 0.01107 0.01673 0.02557 0.03182 0.03439 0.03851 0.04697 0.04729 0.04794 0.05348 0.05588 0.06027 0.06394 0.07454 0.07527 0.07859 0.08342 0.08648 0.08991 0.09316 0.09560 0.09639 0.10717 0.10980 0.11493 0.11959 0.12037 0.12412 0.12535 0.12925 0.13111 0.13591 0.13913 0.14201 0.14356 0.15067 0.15313 0.15926 0.16359 0.17031 0.17399 0.17972 0.17988 0.18606 0.18847 0.19264 0.19719 0.19779 0.20343 0.20521 0.20645 0.21188 0.21603 0.21724 0.22011 0.22631 0.23342 0.23549 0.23855 0.24837 0.25128 0.25495 0.25887 0.26059 0.26468 0.26703 0.27565 0.28257 0.28323 0.28791 0.29385 0.29747 0.30321 0.30369 0.31105 0.31732 0.32470 0.32941 0.33856 0.34195 0.34610 0.35366 0.35750 0.36721 0.36834 0.37795 0.38436 0.39078 0.40157 0.41024 0.42530 0.43218 0.44078 0.44266 0.45204 0.46121 0.46740 0.47470 0.48332 0.49538 0.49887 0.52110 0.53130 0.53607 0.54674 0.55309 0.56128 0.56487 0.57518 0.58424 0.60443 0.61240 0.62236 0.63467 0.64260 0.64504 0.65234 0.65433 0.65511 0.65851 0.66301 0.66677 0.67833 0.68857 0.69321 0.69686 0.69924 0.71440 0.72414 0.73296 0.73847 0.74716 0.75285 0.76408 0.76800 0.78204 0.80174 0.83781 0.83836 0.84484 0.85420 0.86722 0.88120 0.88158 0.88874 0.89921 0.91163 0.92582 0.92923 0.94642 0.95678 0.97481 0.98841 1.00124 1.00938 1.02186 1.02877 1.03237 1.05729 1.06062 1.06834 1.08961 1.11322 1.13422 1.14509 1.16628 1.17665 1.18120 1.19155 1.21386 1.22117 1.22573 1.23463 1.24023 1.24947 1.26552 1.28695 1.31798 1.35141 1.38323 1.39377 1.43129 1.48254 1.52565 1.52656 1.52988 1.55815 1.56082 1.57781 1.58288 1.59600 1.61163 1.61800 1.62339 1.63335 1.64738 1.67517 1.67869 1.72622 1.74375 1.75212 1.76673 1.77601 1.78366 1.78382 1.79487 1.79884 1.84964 1.86243 1.86723 1.88867 1.92362 1.92793 1.94105 1.94602 1.95243 1.97908 2.00848 2.01463 2.05355 2.07830 2.14016 2.14461 2.27017 2.30154 2.30741 2.31996 2.34466 2.40466 2.46452 2.46962 2.48961 2.49482 2.50568 2.50979 2.52620 2.53146 2.55546 2.58877 2.59466 2.64361 2.65602 2.66408 2.68946 2.76639 2.77644 2.79920 2.83089 2.83482 2.84536 2.86274 2.86593 2.87477 2.87770 2.88369 2.90758 2.97496 2.97809 2.98108 3.03624 3.04822 3.07536 3.10677 3.10768 3.12118 3.12467 3.13427 3.14598 3.17619 3.18010 3.18113 3.19161 3.21272 3.23267 3.24307 3.29985 3.31957 3.34971 3.39375 3.42139 3.49444 3.57785 3.59022 3.63444 3.70743 3.79396 3.90438 4.01826 4.13513 4.78890 5.01218 5.04603 5.05697 5.08292 5.08579 5.13133 5.19669 5.26867 5.28394 7.90286 8.19585 17.33558 17.37969 17.41907 17.45141 17.47432 17.47938 23.30639 23.42822 23.48041 23.65311 23.66433 23.83703 23.88824 24.02582 24.04564 24.13825 49.88711 49.89998 49.96356 189.06536 189.28577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C H H H S C H H C H H H C C C C C C H H H H C H H H S O O O -0.606410 0.293595 0.286445 0.292395 -0.240400 -0.298950 0.278050 0.278128 -1.054501 0.260865 0.265754 0.260410 -1.019403 0.422596 -1.152426 0.106854 -0.627098 1.128261 0.263738 0.269556 0.274008 0.264980 -1.086774 0.267888 0.289870 0.270144 0.611556 -0.385783 -0.444857 -0.468488 -1.00000 -3.09876098e+00 2.18499889e+00 -6.05973911e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.8763 5.5537 -0.1540 9.6386 -106.8349 -110.4085 -120.4613 -1.5665 -2.7180 -2.0580 5.7334 2.1597 -7.8931 -1.5665 -2.7180 -2.0580 -664.7311 270.4667 -52.8862 -326.8719 29.7994 -26.1262 -376.3805 108.7232 -11.8140 -26.1140 -12334.5756 -1984.2934 -365.1895 1448.4401 -171.1264 2142.6646 25.9623 -113.3799 58.4865 -2713.1203 -2930.2867 -433.7850 -139.0117 29.2334 830.8677 0 -1412.5175819 5.126E-9 2.009E-6 4.262618,1.6057144,-5.8683324,-1.16463,-2.0207846,-1.5300771 C01 [X(C10H15O3S2)] 2.7931929 0.623572 0.2667343 0.000004924 0.000002187 0.000003698 -0.000001119 0.000002568 -0.000001424 -0.000001716 -0.000000878 0.000003291 -0.000001298 0.000000187 0.000003142 -0.000002119 -0.000000385 0.000002465 0.000001223 0.000003972 0.000002153 0.000000127 0.000000026 -0.000000792 0.000001188 0.000001726 0.000000559 0.000001135 0.000001276 0.000000610 0.000001201 0.000003294 0.000002072 0.000001791 0.000001852 0.000000244 0.000000779 0.000001142 0.000000882 -0.000000426 -0.000001153 -0.000000070 0.000001323 0.000001316 0.000002038 -0.000001122 -0.000002983 -0.000000226 -0.000002587 -0.000000547 -0.000001049 0.000000619 -0.000002487 -0.000001554 0.000000086 -0.000000273 -0.000002416 0.000000001 0.000000024 0.000000597 -0.000001744 0.000000759 0.000000984 0.000000177 -0.000001509 -0.000003369 -0.000000658 -0.000001999 -0.000003539 -0.000002687 -0.000003117 -0.000004010 -0.000000469 -0.000002404 -0.000002236 0.000000686 -0.000001023 -0.000002994 -0.000000206 -0.000001361 -0.000000520 0.000001785 -0.000005496 0.000001072 -0.000002700 -0.000001522 -0.000001378 0.000000446 0.000005623 0.000000581 0.000001361 0.000001183 0.000001188 232.2352 AuxInfo=1/0/N:23,13,17,14,16,18,15,28,29,30,27;9,1,6,5/E:(2,3)(4,5)(8,9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.1;/rA:30CHHHSCHHCHHHC3C3C3C3C3C3HHHHCHHHSO1O1O1/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;;s13;s14;s15;s16;s13s17;s13;s14;s16;s17;s18;s23;s23;s23;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2054 LMORAN ch3sch2ch3-Ts_6311+Gd AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.2352 AuxInfo=1/0/N:23,13,17,14,16,18,15,28,29,30,27;9,1,6,5/E:(2,3)(4,5)(8,9,10);/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.1,9.1,10.1;/rA:30CHHHSCHHCHHHC3C3C3C3C3C3HHHHCHHHSO1O1O1/rB:s1;s1;s1;s1;s5;s6;s6;s6;s9;s9;s9;;s13;s14;s15;s16;s13s17;s13;s14;s16;s17;s18;s23;s23;s23;s15;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; ch3sch2ch3-Ts_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 12 1 1 1 32 12 1 1 12 1 1 1 12 12 12 12 12 12 1 1 1 1 12 1 1 1 32 16 16 16 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 31.9720718 15.9949146 15.9949146 15.9949146 0 1 1 1 0 0 1 1 0 1 1 1 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 0 0 0 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 13.6000000 5.6000000 5.6000000 5.6000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-25128.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 6 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 23 23 23 27 27 27 2 3 4 5 28 28 28 6 7 8 9 10 11 12 14 18 19 15 20 16 27 17 21 18 22 23 24 25 26 28 29 30 1.0904 1.0902 1.0902 1.8266 3.7803 3.4044 3.0166 1.8404 1.0931 1.0931 1.5231 1.0937 1.0939 1.0937 1.3949 1.3988 1.0856 1.3921 1.0833 1.3962 1.8039 1.3908 1.0842 1.4026 1.0858 1.5059 1.093 1.0954 1.092 1.4976 1.4955 1.4929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 5 7 7 8 6 6 6 10 10 11 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 18 18 18 24 24 25 15 15 15 28 28 29 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 3 4 5 4 5 5 28 28 28 6 7 8 9 8 9 9 10 11 12 11 12 12 18 19 19 15 20 20 16 27 27 17 21 21 18 22 22 17 23 23 24 25 26 25 26 26 28 29 30 29 30 30 3 4 27 4 27 27 108.9631 109.6203 110.7173 108.9173 107.8378 110.731 71.7146 90.8833 113.3279 98.757 108.075 108.0789 111.0471 107.9232 110.7981 110.7964 111.6221 109.8325 111.6316 107.7339 108.1418 107.7188 121.2085 119.1958 119.5957 119.4052 120.2463 120.3476 120.4958 120.3365 119.1199 119.435 120.5218 120.0425 121.1817 119.3069 119.5114 118.2721 121.1745 120.5428 111.3845 110.645 111.6161 107.0641 108.4021 107.5362 106.2329 106.0694 106.4642 112.0299 112.4946 112.9329 27.9809 27.5849 66.9012 31.3432 88.5878 91.4122 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 18 18 19 19 14 14 19 19 13 13 20 20 14 14 27 27 14 14 14 16 16 16 15 15 21 21 16 16 22 22 13 13 13 17 17 17 15 15 15 29 29 29 30 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 27 27 27 27 27 27 27 27 27 2 2 2 3 3 3 4 4 4 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 18 18 18 18 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 6 6 6 3 4 27 2 4 27 2 3 27 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 17 23 17 23 16 27 16 27 17 21 17 21 28 29 30 28 29 30 18 22 18 22 13 23 13 23 24 25 26 24 25 26 2 3 4 2 3 4 2 3 4 70.8852 -48.2209 -170.6739 -85.0881 34.4555 154.6788 75.0863 -44.048 -162.4688 61.1986 -179.6791 -60.6044 -37.5834 33.2447 -175.8017 35.3999 -21.8301 73.2112 -34.539 23.8857 -61.073 58.3565 -58.1993 -179.9216 60.5856 -179.9905 -60.5793 -179.2971 -59.8731 59.5381 -59.5356 59.8884 179.2996 -0.1129 -179.7852 179.8308 0.1585 -0.2123 178.6096 179.8443 -1.3339 0.4226 177.8866 -179.9055 -2.4415 -0.3991 179.902 -177.8936 2.4075 -101.9916 138.6403 18.112 75.507 -43.8611 -164.3894 0.0646 -179.8944 179.765 -0.194 0.2364 -178.5931 -179.8046 1.3658 140.7941 -100.2392 19.4728 -40.4107 78.5561 -161.732 178.7985 160.5762 -168.2049 -65.8093 -84.0316 -52.8128 62.6909 44.4686 75.6875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00007 0.00010 0.00026 0.00063 0.00100 0.00205 0.00273 0.00317 0.00400 0.00665 0.01396 0.01648 0.01717 0.01933 0.02056 0.02080 0.02292 0.02532 0.02785 0.02832 0.03245 0.03615 0.04076 0.04420 0.04552 0.04572 0.05017 0.05601 0.05836 0.06987 0.08133 0.08806 0.09647 0.10634 0.11488 0.11512 0.11738 0.12056 0.12285 0.12308 0.12858 0.13787 0.14717 0.15165 0.16191 0.16738 0.17260 0.17807 0.18198 0.18558 0.18630 0.19419 0.19713 0.19859 0.19879 0.22855 0.24286 0.26784 0.27334 0.28044 0.28921 0.30068 0.31244 0.31569 0.32877 0.32973 0.33253 0.33273 0.33635 0.33760 0.34383 0.34427 0.35436 0.35705 0.35982 0.36358 0.40978 0.41267 0.44353 0.44829 0.45984 0.46090 0.49699 0.51069 Angle between quadratic step and forces= 85.81 degrees. 1 2 0.00038076 0.00000021 0.00000009 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.06053 2.06020 2.06019 3.45185 7.14370 6.43339 5.70052 3.47787 2.06559 2.06562 2.87818 2.06675 2.06713 2.06679 2.63597 2.64331 2.05140 2.63064 2.04706 2.63853 3.40883 2.62824 2.04882 2.65050 2.05183 2.84582 2.06548 2.07009 2.06362 2.83000 2.82604 2.82116 1.90176 1.91323 1.93238 1.90097 1.88213 1.93262 1.25166 1.58621 1.97795 1.72364 1.88627 1.88633 1.93814 1.88362 1.93379 1.93376 1.94817 1.91694 1.94834 1.88031 1.88743 1.88005 2.11549 2.08036 2.08734 2.08401 2.09869 2.10046 2.10305 2.10027 2.07903 2.08453 2.10350 2.09514 2.11502 2.08230 2.08587 2.06424 2.11489 2.10387 1.94403 1.93112 1.94807 1.86862 1.89197 1.87686 1.85411 1.85126 1.85815 1.95529 1.96340 1.97105 0.48836 0.48145 1.16765 0.54704 1.54615 1.59544 1.23718 -0.84161 -2.97882 -1.48507 0.60136 2.69965 1.31050 -0.76878 -2.83562 1.06812 -3.13599 -1.05775 -0.65595 0.58023 -3.06832 0.61784 -0.38101 1.27778 -0.60282 0.41688 -1.06592 1.01851 -1.01577 -3.14022 1.05742 -3.14143 -1.05731 -3.12932 -1.04498 1.03914 -1.03909 1.04525 3.12937 -0.00197 -3.13784 3.13864 0.00277 -0.00370 3.11733 3.13887 -0.02328 0.00738 3.10471 -3.13994 -0.04261 -0.00696 3.13988 -3.10483 0.04202 -1.78009 2.41973 0.31611 1.31785 -0.76552 -2.86914 0.00113 -3.13975 3.13749 -0.00339 0.00413 -3.11704 -3.13818 0.02384 2.45732 -1.74950 0.33986 -0.70530 1.37106 -2.82276 3.12062 2.80258 -2.93573 -1.14859 -1.46663 -0.92176 1.09416 0.77612 1.32100 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00113 0.00056 -0.00043 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00037 -0.00010 0.00047 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00008 -0.00014 -0.00006 -0.00004 -0.00007 -0.00026 0.00027 0.00025 0.00027 -0.00051 -0.00050 -0.00049 0.00037 0.00034 0.00034 -0.00008 -0.00008 -0.00006 -0.00012 0.00008 -0.00026 0.00002 0.00024 -0.00013 -0.00015 -0.00017 -0.00044 -0.00014 -0.00013 -0.00015 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00031 -0.00032 -0.00032 -0.00030 -0.00031 -0.00031 -0.00012 -0.00002 -0.00005 -0.00013 -0.00003 -0.00005 -0.00013 -0.00003 -0.00005 -0.00001 0.00000 -0.00001 0.00001 0.00113 0.00056 -0.00043 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00037 -0.00010 0.00047 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 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 -0.00000 0.00000 -0.00008 -0.00014 -0.00006 -0.00004 -0.00007 -0.00026 0.00027 0.00025 0.00027 -0.00051 -0.00050 -0.00049 0.00037 0.00034 0.00034 -0.00008 -0.00008 -0.00006 -0.00012 0.00008 -0.00026 0.00002 0.00024 -0.00013 -0.00015 -0.00017 -0.00044 -0.00014 -0.00013 -0.00015 -0.00003 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00004 -0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00003 0.00001 -0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00031 -0.00032 -0.00032 -0.00030 -0.00031 -0.00031 -0.00012 -0.00002 -0.00005 -0.00013 -0.00003 -0.00005 -0.00013 -0.00003 -0.00005 2.06052 2.06020 2.06018 3.45186 7.14483 6.43395 5.70008 3.47788 2.06559 2.06561 2.87818 2.06675 2.06713 2.06679 2.63597 2.64331 2.05140 2.63064 2.04706 2.63853 3.40882 2.62824 2.04882 2.65050 2.05183 2.84581 2.06548 2.07009 2.06362 2.83001 2.82605 2.82116 1.90178 1.91323 1.93236 1.90098 1.88212 1.93262 1.25129 1.58611 1.97842 1.72361 1.88625 1.88633 1.93814 1.88362 1.93379 1.93377 1.94818 1.91693 1.94833 1.88031 1.88744 1.88005 2.11549 2.08036 2.08734 2.08402 2.09871 2.10045 2.10305 2.10027 2.07903 2.08453 2.10351 2.09513 2.11502 2.08230 2.08587 2.06424 2.11490 2.10387 1.94403 1.93112 1.94808 1.86861 1.89198 1.87686 1.85412 1.85125 1.85815 1.95529 1.96340 1.97105 0.48828 0.48130 1.16759 0.54700 1.54607 1.59519 1.23745 -0.84136 -2.97855 -1.48558 0.60086 2.69916 1.31087 -0.76844 -2.83528 1.06804 -3.13607 -1.05781 -0.65607 0.58031 -3.06858 0.61786 -0.38077 1.27765 -0.60296 0.41671 -1.06637 1.01838 -1.01590 -3.14037 1.05739 -3.14146 -1.05735 -3.12937 -1.04504 1.03908 -1.03913 1.04521 3.12932 -0.00196 -3.13786 3.13865 0.00275 -0.00370 3.11734 3.13888 -0.02326 0.00736 3.10471 -3.13994 -0.04258 -0.00696 3.13988 -3.10485 0.04199 -1.78012 2.41970 0.31609 1.31784 -0.76552 -2.86914 0.00114 -3.13975 3.13751 -0.00337 0.00411 -3.11706 -3.13819 0.02382 2.45701 -1.74983 0.33955 -0.70560 1.37075 -2.82307 3.12050 2.80256 -2.93578 -1.14872 -1.46666 -0.92181 1.09404 0.77610 1.32095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001618 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.352624e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 3 4 5 6 6 6 9 9 9 13 13 13 14 14 15 15 16 16 17 17 18 23 23 23 27 27 27 2 3 4 5 28 28 28 6 7 8 9 10 11 12 14 18 19 15 20 16 27 17 21 18 22 23 24 25 26 28 29 30 1.0904 1.0902 1.0902 1.8266 3.7803 3.4044 3.0166 1.8404 1.0931 1.0931 1.5231 1.0937 1.0939 1.0937 1.3949 1.3988 1.0856 1.3921 1.0833 1.3962 1.8039 1.3908 1.0842 1.4026 1.0858 1.5059 1.093 1.0954 1.092 1.4976 1.4955 1.4929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 2 2 2 3 3 4 1 1 1 1 5 5 5 7 7 8 6 6 6 10 10 11 14 14 18 13 13 15 14 14 16 15 15 17 16 16 18 13 13 17 18 18 18 24 24 25 15 15 15 28 28 29 2 2 2 3 3 4 1 1 1 1 1 1 2 3 4 5 6 6 6 6 6 6 9 9 9 9 9 9 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 23 23 23 23 23 23 27 27 27 27 27 27 28 28 28 28 28 28 3 4 5 4 5 5 28 28 28 6 7 8 9 8 9 9 10 11 12 11 12 12 18 19 19 15 20 20 16 27 27 17 21 21 18 22 22 17 23 23 24 25 26 25 26 26 28 29 30 29 30 30 3 4 27 4 27 27 108.9631 109.6203 110.7173 108.9173 107.8378 110.731 71.7146 90.8833 113.3279 98.757 108.075 108.0789 111.0471 107.9232 110.7981 110.7964 111.6221 109.8325 111.6316 107.7339 108.1418 107.7188 121.2085 119.1958 119.5957 119.4052 120.2463 120.3476 120.4958 120.3365 119.1199 119.435 120.5218 120.0425 121.1817 119.3069 119.5114 118.2721 121.1745 120.5428 111.3845 110.645 111.6161 107.0641 108.4021 107.5362 106.2329 106.0694 106.4642 112.0299 112.4946 112.9329 27.9809 27.5849 66.9012 31.3432 88.5878 91.4122 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 3 4 5 2 4 5 2 3 5 2 3 4 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 7 7 7 8 8 8 18 18 19 19 14 14 19 19 13 13 20 20 14 14 27 27 14 14 14 16 16 16 15 15 21 21 16 16 22 22 13 13 13 17 17 17 15 15 15 29 29 29 30 30 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 27 27 27 27 27 27 27 27 2 2 2 3 3 3 4 4 4 5 5 5 28 28 28 28 28 28 28 28 28 6 6 6 9 9 9 9 9 9 9 9 9 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 27 27 27 27 27 27 17 17 17 17 18 18 18 18 23 23 23 23 23 23 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 28 6 6 6 3 4 27 2 4 27 2 3 27 7 8 9 10 11 12 10 11 12 10 11 12 15 20 15 20 17 23 17 23 16 27 16 27 17 21 17 21 28 29 30 28 29 30 18 22 18 22 13 23 13 23 24 25 26 24 25 26 2 3 4 2 3 4 2 3 70.8852 -48.2209 -170.6739 -85.0881 34.4555 154.6788 75.0863 -44.048 -162.4688 61.1986 -179.6791 -60.6044 -37.5834 33.2447 -175.8017 35.3999 -21.8301 73.2112 -34.539 23.8857 -61.073 58.3565 -58.1993 -179.9216 60.5856 -179.9905 -60.5793 -179.2971 -59.8731 59.5381 -59.5356 59.8884 179.2996 -0.1129 -179.7852 179.8308 0.1585 -0.2123 178.6096 179.8443 -1.3339 0.4226 177.8866 -179.9055 -2.4415 -0.3991 179.902 -177.8936 2.4075 -101.9916 138.6403 18.112 75.507 -43.8611 -164.3894 0.0646 -179.8944 179.765 -0.194 0.2364 -178.5931 -179.8046 1.3658 140.7941 -100.2392 19.4728 -40.4107 78.5561 -161.732 178.7985 160.5762 -168.2049 -65.8093 -84.0316 -52.8128 62.6909 44.4686 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 30 30 30 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0243250290 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.090386 0.000000 1.090211 1.774849 0.000000 1.090206 1.782081 1.774197 0.000000 1.826641 2.436134 2.396919 2.436189 0.000000 2.783407 2.962118 3.757456 2.956579 1.840411 0.000000 2.900115 3.198734 3.913321 2.652994 2.414580 1.093062 0.000000 2.898668 2.657347 3.914788 3.188802 2.414644 1.093077 1.767762 0.000000 4.185346 4.401126 5.055209 4.397576 2.778526 1.523068 2.167207 2.167197 0.000000 4.536596 4.650689 5.303583 4.976390 2.993547 2.177949 3.083994 2.525822 1.093677 0.000000 4.939049 5.029162 5.897364 5.024022 3.751365 2.155643 2.501285 2.501365 1.093880 1.766779 0.000000 4.537697 4.980683 5.302668 4.650803 2.993640 2.178083 2.526007 3.084094 1.093699 1.771214 1.766628 0.000000 7.702363 7.363415 7.407499 7.444836 9.526827 10.018810 9.713391 9.649375 11.541037 11.963929 11.950533 12.015914 0.000000 6.328258 5.993857 6.025962 6.123596 8.149341 8.695605 8.438196 8.343210 10.216019 10.614205 10.667937 10.689367 1.394893 0.000000 5.536413 5.234690 5.420245 5.160418 7.354322 7.710332 7.340702 7.389433 9.231119 9.726976 9.612505 9.690127 2.406322 1.392077 0.000000 6.359406 6.091085 6.395084 5.797066 8.122503 8.242794 7.721635 7.938549 9.734395 10.339177 9.994706 10.173440 2.785548 2.420770 1.396248 0.000000 7.724262 7.438832 7.705337 7.176892 9.500373 9.627457 9.098458 9.300568 11.116176 11.718591 11.354102 11.558715 2.404659 2.786221 2.406759 1.390804 0.000000 8.337220 8.017326 8.170480 7.924418 10.155600 10.458780 10.029903 10.099619 11.972244 12.490749 12.284908 12.434529 1.398780 2.433989 2.803212 2.433428 1.402586 0.000000 8.413240 8.061842 8.025541 8.248637 10.222054 10.821218 10.582105 10.436751 12.338530 12.700667 12.791166 12.820805 1.085556 2.145095 3.386505 3.871078 3.391906 2.152876 0.000000 6.052558 5.708650 5.617839 6.022203 7.833298 8.555366 8.421508 8.200969 10.056097 10.358315 10.590244 10.534312 2.154401 1.083258 2.152934 3.403286 3.869477 3.413218 2.470110 0.000000 6.111557 5.889950 6.302522 5.418972 7.784790 7.719114 7.096790 7.454329 9.169134 9.852770 9.351852 9.584773 3.869727 3.404667 2.159303 1.084190 2.149333 3.412857 4.955264 4.301358 0.000000 8.451541 8.187077 8.513842 7.815693 10.180646 10.169989 9.559343 9.857994 11.624083 12.288350 11.784139 12.049802 3.390939 3.871984 3.388479 2.142805 1.085781 2.155579 4.292947 4.955242 2.465086 0.000000 9.843078 9.514530 9.663979 9.420248 11.661343 11.942353 11.494271 11.567766 13.451645 13.977718 13.736415 13.917030 2.530864 3.817504 4.308910 3.811031 2.526239 1.505942 2.736356 4.684087 4.674713 2.725694 0.000000 10.288447 10.038274 10.134986 9.766773 12.088118 12.325155 11.793207 12.013774 13.820654 14.414243 14.079525 14.230762 3.356350 4.536914 4.821944 4.091133 2.733643 2.159367 3.659349 5.464967 4.799062 2.569208 1.093005 0.000000 10.290008 9.862184 10.186780 9.894119 12.095694 12.260234 11.832830 11.802436 13.755349 14.262404 13.977486 14.287806 3.124742 4.353310 4.792388 4.237379 2.967215 2.152007 3.290381 5.203329 5.030367 3.015958 1.095444 1.759928 0.000000 10.289915 9.978498 10.006109 9.938278 12.116180 12.534307 12.140141 12.170327 14.054238 14.533299 14.402470 14.508175 2.664764 4.050771 4.826407 4.582381 3.418861 2.161481 2.434939 4.735462 5.529805 3.754952 1.092020 1.772218 1.764478 0.000000 3.733676 3.477247 3.685291 3.400762 5.550551 5.972294 5.665022 5.707721 7.494859 7.971711 7.946307 7.941325 4.075557 2.780013 1.803874 2.766735 4.063597 4.606437 4.924860 2.918022 2.897174 4.909271 6.112282 6.588664 6.571313 6.601631 0.000000 3.590673 3.780283 3.404401 3.016584 5.311208 5.912343 5.473720 5.923491 7.387806 7.961598 7.918022 7.632417 4.764197 3.576043 2.647078 3.331506 4.581599 5.200188 5.600640 3.715792 3.288735 5.323671 6.661896 6.956476 7.294356 7.116675 1.497574 0.000000 3.680702 3.223878 4.052484 3.242139 5.341581 5.295491 4.912984 4.894926 6.790411 7.331849 7.065080 7.344124 4.970430 3.825217 2.642696 3.069127 4.415922 5.232824 5.900860 4.115965 2.772959 5.054954 6.689582 7.122134 6.966090 7.347119 1.495477 2.481789 0.000000 3.566913 3.152092 3.274904 3.678729 5.334003 6.033048 5.992851 5.685784 7.520018 7.800723 8.085586 8.027912 4.355533 2.967978 2.647484 3.917756 5.043769 5.244447 4.951585 2.557784 4.262996 6.007553 6.708169 7.353527 7.132281 7.016616 1.492895 2.486407 2.490995 0.000000 1.8239273 0.1291762 0.1247654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 391 RedAO= T EigKep= 1.30D-06 NBF= 391 NBsUse= 391 1.00D-06 EigRej= -1.00D+00 NBFU= 391 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 379 379 379 379 379 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1412.51758189302 -1412.51758189309 -0.000000000076 -1412.51758189 2 1.408878197823e+03 -5.685355336320e+03 1.696673099967e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392880760 LenY= 392715483 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9312 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 720000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 2.31D-14 1.08D-09 XBig12= 1.93D+02 7.72D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.31D-14 1.08D-09 XBig12= 2.51D+01 1.25D+00. 90 vectors produced by pass 2 Test12= 2.31D-14 1.08D-09 XBig12= 2.25D-01 5.65D-02. 90 vectors produced by pass 3 Test12= 2.31D-14 1.08D-09 XBig12= 1.02D-03 4.49D-03. 90 vectors produced by pass 4 Test12= 2.31D-14 1.08D-09 XBig12= 2.87D-06 1.36D-04. 84 vectors produced by pass 5 Test12= 2.31D-14 1.08D-09 XBig12= 4.41D-09 5.42D-06. 21 vectors produced by pass 6 Test12= 2.31D-14 1.08D-09 XBig12= 5.51D-12 1.93D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.08D-09 XBig12= 2.27D-14 2.96D-08. 3 vectors produced by pass 8 Test12= 2.31D-14 1.08D-09 XBig12= 5.03D-15 7.91D-09. 3 vectors produced by pass 9 Test12= 2.31D-14 1.08D-09 XBig12= 1.21D-15 5.89D-09. 3 vectors produced by pass 10 Test12= 2.31D-14 1.08D-09 XBig12= 7.51D-15 1.21D-08. 3 vectors produced by pass 11 Test12= 2.31D-14 1.08D-09 XBig12= 1.46D-15 6.14D-09. 3 vectors produced by pass 12 Test12= 2.31D-14 1.08D-09 XBig12= 9.42D-15 1.97D-08. 2 vectors produced by pass 13 Test12= 2.31D-14 1.08D-09 XBig12= 1.09D-15 4.07D-09. 1 vectors produced by pass 14 Test12= 2.31D-14 1.08D-09 XBig12= 7.09D-17 1.08D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 576 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.149 -15.569 249.421 -4.945 -17.833 193.739 282.291 -9.055 264.944 -5.178 -21.171 203.596 (Enter /mnt/data/applications/G16/g16/l716.exe) PT27601.500S 2020-04-27T00:32:50.000+02:00 -10.20155 -10.19008 -10.18703 -10.18542 -10.18475 -10.17699 -10.17674 -10.17672 -10.15962 -10.15668 -8.11470 -7.91649 -6.07757 -6.07745 -6.07616 -5.88037 -5.87692 -5.87024 -1.11572 -0.98073 -0.97760 -0.87126 -0.79869 -0.78699 -0.75625 -0.73380 -0.70223 -0.64053 -0.62785 -0.61761 -0.57697 -0.57379 -0.52259 -0.48122 -0.46820 -0.46393 -0.45490 -0.45283 -0.44507 -0.43271 -0.42955 -0.41977 -0.41897 -0.41192 -0.38516 -0.37436 -0.37301 -0.36741 -0.35205 -0.34917 -0.34499 -0.34398 -0.34050 -0.31066 -0.30695 -0.30508 -0.29844 -0.26680 -0.26466 -0.25079 -0.21920 -0.02896 -0.02100 0.00373 0.01107 0.01673 0.02557 0.03182 0.03439 0.03851 0.04697 0.04729 0.04794 0.05348 0.05588 0.06027 0.06394 0.07454 0.07527 0.07859 0.08342 0.08648 0.08991 0.09316 0.09560 0.09639 0.10717 0.10980 0.11493 0.11959 0.12037 0.12412 0.12535 0.12925 0.13111 0.13591 0.13913 0.14201 0.14356 0.15067 0.15313 0.15926 0.16359 0.17031 0.17399 0.17972 0.17988 0.18606 0.18847 0.19264 0.19719 0.19779 0.20343 0.20521 0.20645 0.21188 0.21603 0.21724 0.22011 0.22631 0.23342 0.23549 0.23855 0.24837 0.25128 0.25495 0.25887 0.26059 0.26468 0.26703 0.27565 0.28257 0.28323 0.28791 0.29385 0.29747 0.30321 0.30369 0.31105 0.31732 0.32470 0.32941 0.33856 0.34195 0.34610 0.35366 0.35750 0.36721 0.36834 0.37795 0.38436 0.39078 0.40157 0.41024 0.42530 0.43218 0.44078 0.44266 0.45204 0.46121 0.46740 0.47470 0.48332 0.49538 0.49887 0.52110 0.53130 0.53607 0.54674 0.55309 0.56128 0.56487 0.57518 0.58424 0.60443 0.61240 0.62236 0.63467 0.64260 0.64504 0.65234 0.65433 0.65511 0.65851 0.66301 0.66677 0.67833 0.68857 0.69321 0.69686 0.69924 0.71440 0.72414 0.73296 0.73847 0.74716 0.75285 0.76408 0.76800 0.78204 0.80174 0.83781 0.83836 0.84484 0.85420 0.86722 0.88120 0.88158 0.88874 0.89921 0.91163 0.92582 0.92923 0.94642 0.95678 0.97481 0.98841 1.00124 1.00938 1.02186 1.02877 1.03237 1.05729 1.06062 1.06834 1.08961 1.11322 1.13422 1.14509 1.16628 1.17665 1.18120 1.19155 1.21386 1.22117 1.22573 1.23463 1.24023 1.24947 1.26552 1.28695 1.31798 1.35141 1.38323 1.39377 1.43129 1.48254 1.52565 1.52656 1.52988 1.55815 1.56082 1.57781 1.58288 1.59600 1.61163 1.61800 1.62339 1.63335 1.64738 1.67517 1.67869 1.72622 1.74375 1.75212 1.76673 1.77601 1.78366 1.78382 1.79487 1.79884 1.84964 1.86243 1.86723 1.88867 1.92362 1.92793 1.94105 1.94602 1.95243 1.97908 2.00848 2.01463 2.05355 2.07830 2.14016 2.14461 2.27017 2.30154 2.30741 2.31996 2.34466 2.40466 2.46452 2.46962 2.48961 2.49482 2.50568 2.50979 2.52620 2.53146 2.55546 2.58877 2.59466 2.64361 2.65602 2.66408 2.68946 2.76639 2.77644 2.79920 2.83089 2.83482 2.84536 2.86274 2.86593 2.87477 2.87770 2.88369 2.90758 2.97496 2.97809 2.98108 3.03624 3.04822 3.07536 3.10677 3.10768 3.12118 3.12467 3.13427 3.14598 3.17619 3.18010 3.18113 3.19161 3.21272 3.23267 3.24307 3.29985 3.31957 3.34971 3.39375 3.42139 3.49444 3.57785 3.59022 3.63444 3.70743 3.79396 3.90438 4.01826 4.13513 4.78890 5.01218 5.04603 5.05697 5.08292 5.08579 5.13133 5.19669 5.26867 5.28394 7.90286 8.19585 17.33558 17.37969 17.41907 17.45141 17.47432 17.47938 23.30639 23.42822 23.48041 23.65311 23.66433 23.83703 23.88824 24.02582 24.04564 24.13825 49.88711 49.89998 49.96356 189.06536 189.28577 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 C H H H S C H H C H H H C C C C C C H H H H C H H H S O O O -0.606410 0.293595 0.286445 0.292395 -0.240400 -0.298950 0.278050 0.278128 -1.054501 0.260865 0.265754 0.260410 -1.019403 0.422596 -1.152426 0.106854 -0.627098 1.128261 0.263738 0.269556 0.274008 0.264980 -1.086774 0.267888 0.289870 0.270144 0.611556 -0.385783 -0.444857 -0.468488 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 6 9 13 14 15 16 17 18 23 27 28 29 30 C S C C C C C C C C C S O O O 0.266024 -0.240400 0.257228 -0.267472 -0.755665 0.692152 -1.152426 0.380861 -0.362119 1.128261 -0.258872 0.611556 -0.385783 -0.444857 -0.468488 -1.00000 -3.09876100e+00 2.18499891e+00 -6.05973864e-02 2.85148738e+02 -1.55692792e+01 2.49420653e+02 -4.94475948e+00 -1.78327767e+01 1.93739255e+02 -0.0021 0.0008 0.0010 3.2597 7.7335 11.9200 15.3146 17.5733 20.4972 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2020 16.1826 19.5199 22.3092 31.3014 31.8399 41.9688 54.5959 83.2935 97.0697 174.0899 183.8229 208.9198 215.6912 263.2749 281.1846 322.1341 353.7766 356.8686 393.8811 413.2504 472.9035 513.0670 542.9991 556.2481 647.5120 657.7562 661.4326 708.7767 730.2985 802.6844 813.6029 825.7381 848.0204 959.6325 969.4545 985.5391 985.9115 987.8512 999.9767 1021.5684 1039.4335 1061.2255 1067.2235 1078.2295 1093.3359 1097.7004 1112.7177 1147.4021 1213.4345 1233.2031 1274.4141 1312.7862 1326.5200 1339.9940 1372.4842 1421.1358 1421.6052 1428.3298 1466.6174 1478.2821 1484.8149 1484.8759 1490.9179 1496.4472 1502.2507 1530.2623 1611.4217 1637.9465 3029.2228 3030.2895 3041.4335 3047.4178 3078.5160 3082.4906 3092.9616 3101.3999 3110.4431 3130.3401 3141.5845 3170.9513 3174.0243 3195.8336 3206.5675 3.1697 3.2601 6.5243 5.3863 1.1876 2.3188 6.0617 6.3660 2.4015 5.1750 6.2944 1.0572 2.7935 5.5234 1.1087 8.5680 5.3301 3.3985 5.5599 3.6460 2.9340 5.6484 12.7474 3.8142 8.2726 6.9826 7.9335 3.8539 6.3229 3.3198 1.1173 4.8932 1.4474 1.2475 14.5672 1.3009 1.2070 1.3663 1.1875 2.2249 1.4226 3.1839 1.2334 1.5670 19.5111 16.1679 1.8180 3.9883 1.3637 1.1615 2.9590 1.2141 1.2842 6.2470 1.3530 1.1603 1.2582 1.2304 2.2698 1.0495 1.0499 1.0747 1.0736 1.0959 1.0349 1.0600 2.2499 5.8061 5.5264 1.0406 1.0355 1.0566 1.0312 1.1066 1.0969 1.1018 1.1061 1.1036 1.1085 1.1052 1.0895 1.0902 1.0935 1.0927 0.0003 0.0005 0.0015 0.0016 0.0007 0.0014 0.0063 0.0112 0.0098 0.0287 0.1124 0.0210 0.0718 0.1514 0.0453 0.3991 0.3259 0.2506 0.4172 0.3333 0.2952 0.7443 1.9771 0.6626 1.5081 1.7249 2.0223 0.9934 1.8715 1.0432 0.4241 1.9084 0.5814 0.5286 7.9038 0.7204 0.6907 0.7825 0.6827 1.3108 0.8747 2.0267 0.8184 1.0515 13.3646 11.3871 1.2906 2.9094 1.0578 1.0076 2.6513 1.1618 1.3040 6.4766 1.4314 1.2877 1.4972 1.4651 2.7283 1.3300 1.3519 1.3960 1.3946 1.4353 1.3654 1.4094 3.1042 8.8829 8.7356 5.6261 5.6025 5.7585 5.6422 6.1791 6.1405 6.2101 6.2684 6.2906 6.4001 6.4265 6.4542 6.4710 6.5800 6.6196 5.1284 1.0999 13.5366 4.0174 2.6387 3.9414 1.7479 0.5425 1.2125 2.2504 5.0981 0.8297 1.3539 2.6637 0.2227 12.8547 0.0792 1.7843 8.3804 8.5728 0.2017 4.1656 45.9788 116.7729 178.8293 0.4044 184.3976 3.8838 4.7920 9.8498 9.0317 3.2732 74.8994 0.4378 366.6718 0.3568 14.8203 0.1418 11.1902 5.8478 5.0674 3.7959 0.3764 33.0277 692.2120 689.9296 3.8698 132.4774 0.3954 0.5137 2.2475 0.2299 49.8404 0.6403 3.5210 5.1536 1.4294 7.1565 5.4957 15.0151 16.9043 6.7128 19.3537 22.4832 18.1853 6.5525 22.2890 1.1550 28.9392 36.2399 52.9373 53.7537 37.1883 0.2761 31.5189 54.7674 90.3327 34.3784 11.5881 13.5063 18.9008 20.5078 10.3441 5.3273 -0.04 -0.18 0.10 -0.13 -0.28 0.16 -0.13 -0.17 0.04 0.09 -0.19 0.20 0.01 0.00 -0.05 0.15 -0.05 0.10 0.28 -0.07 0.21 0.05 -0.17 0.16 0.22 0.09 0.00 0.10 0.10 -0.10 0.31 0.05 0.09 0.33 0.21 -0.06 -0.01 0.06 0.06 -0.02 0.04 0.04 -0.03 0.01 -0.02 -0.04 0.00 -0.05 -0.04 0.02 -0.03 -0.02 0.05 0.03 0.00 0.08 0.10 -0.01 0.04 0.07 -0.06 -0.02 -0.10 -0.05 0.02 -0.06 -0.02 0.07 0.04 -0.03 0.01 0.01 -0.02 0.15 0.00 -0.00 0.08 0.13 -0.04 -0.01 -0.03 -0.02 -0.00 -0.04 -0.06 -0.02 -0.02 -0.04 -0.03 -0.05 -0.02 -0.09 0.10 0.03 0.02 0.06 -0.06 -0.12 0.24 -0.04 -0.21 0.01 -0.01 -0.05 0.12 0.07 0.00 -0.14 0.03 -0.12 -0.25 0.14 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