Gaussian 16 GINC-KIMIK2058 LMORAN ch3Ts-cn_6311+Gd AM64L-G16RevA.03 30-Apr-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 24 24 (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 volume 202.16619999999998 -1 1 AuxInfo=1/0/N:11,19,1,5,2,4,6,3,16,17,18,15;23,24/E:(3,4)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1;1.1,2.1/rA:24C3C3C3C3C3C3HHHHCHHHSO1O1OCHHHC1N1/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s11;s3;s15;s15;s15;s18;s19;s19;s19;;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-24024.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=1,44=1/1,4 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=1,44=1/1,4 99/9=1/99 ch3Ts-cn_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 12 12 12 12 12 12 1 1 1 1 12 1 1 1 32 16 16 16 12 1 1 1 12 14 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 0 2 -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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 18 19 19 19 20 20 21 22 23 2 6 7 3 8 4 15 5 9 6 10 11 12 13 14 16 17 18 19 20 21 22 23 24 23 23 24 1.3899 1.4052 1.083 1.3924 1.0837 1.3932 1.7755 1.3888 1.0852 1.4022 1.0854 1.503 1.0948 1.0942 1.091 1.4674 1.4664 1.6291 1.4635 1.0883 1.0899 1.085 3.2306 3.2507 3.0955 3.1084 1.2723 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 12 12 13 3 3 3 16 16 17 15 18 18 18 20 20 21 19 19 19 19 20 20 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 18 19 19 19 19 19 19 20 20 21 22 23 23 23 23 23 6 7 7 3 8 8 4 15 15 5 9 9 6 10 10 5 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 22 21 22 22 23 24 23 23 21 22 22 24 24 121.1472 119.3081 119.5446 118.5031 120.4682 121.0281 121.9776 118.9927 119.0153 118.6075 120.957 120.4343 121.1507 119.2802 119.569 118.6117 120.5791 120.7897 111.408 110.3466 111.5715 107.2264 108.514 107.5971 110.697 110.5695 99.2621 117.4065 108.6526 108.6709 116.4931 110.3809 110.0087 104.2727 111.3366 110.3357 110.2857 84.6137 107.2373 91.6259 91.0367 32.9492 32.6168 33.4356 106.9956 107.762 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 15 15 2 2 2 4 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 16 17 15 15 15 18 18 21 21 22 22 18 20 22 18 20 21 19 19 19 19 19 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 15 15 15 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 21 21 21 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 15 15 15 15 15 15 5 5 5 5 6 6 6 6 11 11 11 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 3 8 3 8 5 11 5 11 4 15 4 15 5 9 5 9 16 17 18 16 17 18 6 10 6 10 1 11 1 11 12 13 14 12 13 14 19 19 19 20 21 22 23 24 23 24 23 24 23 23 23 23 23 23 21 22 20 22 24 20 21 24 -0.2003 -179.9019 179.8233 0.1218 -0.0646 178.3401 179.9117 -1.6836 0.5182 179.1261 -179.782 -1.1742 -0.5546 179.8339 -179.1622 1.2264 156.5691 24.7068 -89.3502 -24.7813 -156.6436 89.2994 0.273 -179.842 179.8866 -0.2284 0.0275 -178.3737 -179.8572 1.7416 150.2304 -90.7798 28.7802 -31.3998 87.5899 -152.85 -179.0742 -63.4165 65.4033 -61.0692 62.1856 -179.5619 -176.7588 -177.6076 60.7619 59.9131 -62.0394 -62.8882 172.2077 -65.0989 57.7311 -175.3979 66.0786 -57.3352 -31.7452 32.4341 31.5528 -30.1605 66.5025 -32.3902 30.3021 -63.8201 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 24 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= 346 RedAO= T EigKep= 1.31D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Berny optimization. local minimum Step number 31 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00084 0.00155 0.00342 0.00877 0.00992 0.01070 0.01560 0.01717 0.02083 0.02119 0.02141 0.02186 0.02205 0.02207 0.02398 0.02586 0.04087 0.04482 0.05010 0.05870 0.06773 0.07242 0.08411 0.09933 0.11061 0.12317 0.15138 0.15714 0.15996 0.16000 0.16002 0.16037 0.16382 0.17215 0.19751 0.20526 0.22049 0.23307 0.23945 0.25018 0.25043 0.25315 0.26111 0.28517 0.30423 0.30606 0.32085 0.32874 0.34233 0.34351 0.34687 0.35335 0.35349 0.35541 0.35619 0.40891 0.42224 0.42945 0.44467 0.45902 0.46976 0.47370 0.86394 0.88246 0.94514 -3.77453437e-09 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 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 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 2.62741 2.64842 2.05010 2.63488 2.04687 2.63598 3.34868 2.62620 2.04705 2.64969 2.05016 2.84161 2.06386 2.07028 2.06331 2.77290 2.77284 3.07369 2.77209 2.05794 2.05718 2.05192 6.08272 6.17148 5.84317 5.90305 2.21884 2.11500 2.08010 2.08809 2.06856 2.10410 2.11053 2.12732 2.07807 2.07759 2.06855 2.11054 2.10410 2.11502 2.08042 2.08775 2.07191 2.10678 2.10425 1.94545 1.92378 1.94696 1.87246 1.89744 1.87482 1.93128 1.92909 1.73394 2.04810 1.89650 1.89801 2.03438 1.92245 1.92096 1.82122 1.94276 1.92635 1.92655 1.48653 1.84702 1.60212 1.57373 0.57645 0.56999 0.58258 1.87408 1.94516 -0.00137 -3.13957 3.13979 0.00159 -0.00324 3.11461 3.13878 -0.02654 0.00564 3.12529 -3.13936 -0.01971 -0.00508 3.13943 -3.12473 0.01977 2.71519 0.41638 -1.57628 -0.44772 -2.74653 1.54400 0.00023 -3.14052 3.13892 -0.00182 0.00383 -3.11406 -3.13861 0.02668 2.59989 -1.60603 0.47518 -0.56588 1.51139 -2.69059 -3.10544 -1.08693 1.16115 -1.06569 1.08287 -3.13325 -3.09590 3.13735 1.05154 1.00160 -1.09406 -1.14400 3.02447 -1.12211 1.02338 -3.06944 1.14885 -1.00619 -0.54971 0.56633 0.54806 -0.53019 1.26393 -0.56593 0.53141 -1.02629 -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 -0.00001 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 -0.00001 -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 -0.00001 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 -0.00001 0.00000 0.00003 -0.00004 0.00002 0.00000 0.00000 -0.00037 -0.00068 0.00027 0.00021 -0.00003 0.00000 -0.00001 0.00000 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 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00004 0.00002 -0.00003 -0.00001 -0.00003 0.00022 0.00021 -0.00008 -0.00005 0.00001 0.00001 -0.00003 -0.00040 0.00006 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00000 0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 -0.00021 -0.00020 -0.00022 -0.00033 -0.00033 -0.00033 0.00003 -0.00026 -0.00002 -0.00031 0.00005 -0.00023 0.00018 0.00021 0.00015 -0.00021 -0.00024 -0.00016 0.00004 -0.00005 -0.00002 -0.00007 0.00063 0.00003 0.00007 0.00092 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00004 0.00003 -0.00001 0.00000 -0.00000 -0.00010 0.00039 -0.00012 -0.00021 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00005 -0.00002 -0.00002 0.00005 0.00004 0.00000 -0.00006 -0.00007 -0.00006 -0.00001 0.00002 0.00002 0.00002 0.00020 0.00024 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00019 -0.00018 -0.00019 -0.00018 -0.00017 -0.00018 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00010 -0.00009 -0.00011 -0.00009 -0.00009 -0.00011 -0.00020 -0.00020 -0.00021 -0.00007 -0.00006 -0.00008 0.00003 0.00001 0.00006 0.00005 -0.00001 -0.00002 -0.00002 -0.00007 0.00003 -0.00001 0.00004 -0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00012 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00047 -0.00030 0.00015 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00003 -0.00003 0.00016 0.00014 -0.00014 -0.00006 0.00003 0.00004 -0.00001 -0.00020 0.00030 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00016 -0.00018 -0.00017 -0.00015 -0.00017 -0.00017 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00000 -0.00041 -0.00040 -0.00043 -0.00039 -0.00039 -0.00041 0.00005 -0.00025 0.00004 -0.00026 0.00004 -0.00026 0.00016 0.00014 0.00018 -0.00022 -0.00019 -0.00021 0.00003 -0.00006 -0.00002 -0.00008 0.00076 0.00004 0.00008 0.00091 2.62741 2.64840 2.05010 2.63488 2.04687 2.63598 3.34867 2.62621 2.04704 2.64969 2.05016 2.84162 2.06386 2.07028 2.06332 2.77290 2.77284 3.07368 2.77208 2.05796 2.05718 2.05192 6.08225 6.17118 5.84332 5.90305 2.21884 2.11500 2.08009 2.08810 2.06855 2.10411 2.11052 2.12732 2.07807 2.07759 2.06855 2.11054 2.10410 2.11501 2.08041 2.08776 2.07192 2.10679 2.10424 1.94546 1.92377 1.94695 1.87246 1.89746 1.87480 1.93129 1.92912 1.73394 2.04810 1.89648 1.89800 2.03439 1.92242 1.92098 1.82121 1.94278 1.92638 1.92652 1.48669 1.84716 1.60198 1.57367 0.57648 0.57002 0.58256 1.87388 1.94546 -0.00137 -3.13957 3.13978 0.00158 -0.00324 3.11462 3.13879 -0.02653 0.00563 3.12529 -3.13936 -0.01971 -0.00506 3.13943 -3.12472 0.01978 2.71503 0.41620 -1.57645 -0.44787 -2.74670 1.54383 0.00022 -3.14052 3.13891 -0.00182 0.00383 -3.11407 -3.13862 0.02666 2.59990 -1.60600 0.47517 -0.56586 1.51142 -2.69060 -3.10585 -1.08733 1.16072 -1.06608 1.08248 -3.13367 -3.09584 3.13710 1.05158 1.00134 -1.09401 -1.14426 3.02463 -1.12197 1.02355 -3.06965 1.14866 -1.00640 -0.54968 0.56627 0.54804 -0.53027 1.26469 -0.56589 0.53149 -1.02538 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001782 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.672204e-09 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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 18 19 19 19 20 20 21 22 23 2 6 7 3 8 4 15 5 9 6 10 11 12 13 14 16 17 18 19 20 21 22 23 24 23 23 24 1.3904 1.4015 1.0849 1.3943 1.0832 1.3949 1.772 1.3897 1.0833 1.4022 1.0849 1.5037 1.0921 1.0955 1.0919 1.4674 1.4673 1.6265 1.4669 1.089 1.0886 1.0858 3.2188 3.2658 3.0921 3.1238 1.1742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 12 12 13 3 3 3 16 16 17 15 18 18 18 20 20 21 19 19 19 19 20 20 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 18 19 19 19 19 19 19 20 20 21 22 23 23 23 23 23 6 7 7 3 8 8 4 15 15 5 9 9 6 10 10 5 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 22 21 22 22 23 24 23 23 21 22 22 24 24 121.1803 119.181 119.6387 118.5195 120.5559 120.9243 121.8867 119.0646 119.0369 118.519 120.925 120.5558 121.1815 119.1992 119.6193 118.7118 120.7095 120.5645 111.4662 110.2245 111.5524 107.2839 108.7155 107.4196 110.6544 110.5286 99.3474 117.3477 108.6612 108.7481 116.5612 110.1481 110.0629 104.3481 111.3121 110.3716 110.383 85.172 105.8263 91.7945 90.168 33.0282 32.6579 33.3791 107.3769 111.4495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 15 15 2 2 2 4 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 16 17 15 15 15 18 18 21 21 22 22 18 20 22 18 20 21 19 19 19 19 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 15 15 15 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 21 21 21 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 15 15 15 15 15 15 5 5 5 5 6 6 6 6 11 11 11 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 3 8 3 8 5 11 5 11 4 15 4 15 5 9 5 9 16 17 18 16 17 18 6 10 6 10 1 11 1 11 12 13 14 12 13 14 19 19 19 20 21 22 23 24 23 24 23 24 23 23 23 23 23 23 21 22 20 22 24 20 21 -0.0786 -179.884 179.8965 0.0911 -0.1859 178.4542 179.8391 -1.5208 0.3233 179.0659 -179.8721 -1.1294 -0.291 179.8759 -179.0339 1.1329 155.5689 23.8567 -90.3141 -25.6522 -157.3644 88.4648 0.0131 -179.9383 179.8469 -0.1045 0.2194 -178.4227 -179.8294 1.5285 148.9625 -92.0185 27.2256 -32.4227 86.5963 -154.1596 -177.9286 -62.2766 66.529 -61.0595 62.0436 -179.5221 -177.3817 179.7567 60.249 57.3874 -62.6848 -65.5464 173.2894 -64.2922 58.6351 -175.8657 65.8242 -57.6502 -31.4962 32.4482 31.4017 -30.3778 72.4179 -32.4256 30.4475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0211033975 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 0 202.16619999999998 AuxInfo=1/0/N:11,19,1,5,2,4,6,3,16,17,18,15;23,24/E:(3,4)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1;1.1,2.1/rA:24C3C3C3C3C3C3HHHHCHHHSO1O1OCHHHC1N1/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s11;s3;s15;s15;s15;s18;s19;s19;s19;;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.389913 0.000000 2.391210 1.392439 0.000000 2.793837 2.436109 1.393197 0.000000 2.414050 2.795851 2.392172 1.388767 0.000000 1.405161 2.434486 2.781279 2.430936 1.402186 0.000000 1.083013 2.139737 3.373463 3.876850 3.396783 2.155969 0.000000 2.152625 1.083704 2.160774 3.418169 3.879551 3.416723 2.469580 0.000000 3.879047 3.418987 2.161976 1.085216 2.152493 3.414250 4.962059 4.314513 0.000000 3.399704 3.881297 3.376310 2.140418 1.085448 2.155562 4.296721 4.964995 2.469384 0.000000 2.526331 3.809357 4.283945 3.807813 2.526414 1.503010 2.726800 4.677848 4.677785 2.729560 0.000000 3.390273 4.559927 4.802175 4.062839 2.694490 2.158416 3.708025 5.500846 4.763504 2.495540 1.094769 0.000000 3.049766 4.291486 4.760051 4.274242 3.027539 2.144770 3.166535 5.120807 5.097166 3.130968 1.094226 1.762208 0.000000 2.683353 4.056182 4.799800 4.561542 3.395544 2.157587 2.474685 4.752612 5.506656 3.720690 1.091026 1.774092 1.763380 0.000000 4.025158 2.736408 1.775505 2.737344 4.025611 4.556664 4.876015 2.880221 2.880701 4.877669 6.059430 6.547451 6.506250 6.545462 0.000000 5.039514 3.905212 2.673422 3.025224 4.398836 5.261292 5.991075 4.223803 2.651363 5.014020 6.721464 7.080250 7.067567 7.382421 1.467374 0.000000 4.395660 3.020767 2.670610 3.903877 5.037680 5.259483 5.010261 2.647987 4.222884 5.991045 6.718674 7.381463 7.074809 7.068527 1.466375 2.506854 0.000000 4.556968 3.373819 2.595693 3.374128 4.557248 5.066951 5.347541 3.454486 3.454350 5.348578 6.517044 6.869107 7.182736 6.877229 1.629137 2.517223 2.516722 0.000000 5.982697 4.747748 3.996235 4.737247 5.974280 6.530245 6.720141 4.650343 4.630261 6.707149 7.978618 8.308116 8.642930 8.321431 2.631199 3.096523 3.114674 1.463526 0.000000 6.253177 4.936007 4.385242 5.345266 6.577853 6.988922 6.883092 4.606293 5.353239 7.402482 8.450671 8.895307 9.063456 8.728188 2.885959 3.501761 2.819268 2.106115 1.088309 0.000000 6.569579 5.345468 4.371917 4.901068 6.216388 6.964075 7.400772 5.370909 4.557334 6.836565 8.423540 8.687039 9.032982 8.882537 2.889827 2.799685 3.541113 2.102673 1.089860 1.798702 0.000000 6.378143 5.255865 4.602913 5.251601 6.374651 6.889200 7.067451 5.173514 5.165084 7.062040 8.267125 8.518991 9.032084 8.534997 3.512601 4.037902 4.044399 2.025357 1.084989 1.783907 1.784639 0.000000 9.275346 8.025828 7.285479 7.930660 9.193508 9.823222 9.959359 7.796635 7.620836 9.823371 11.254508 11.517119 11.941725 11.576120 5.768191 5.789814 5.925939 4.765971 3.310788 3.230632 3.095493 3.108388 0.000000 9.494073 8.185613 7.580695 8.398958 9.676517 10.191998 10.095652 7.800534 8.190887 10.399420 11.645373 12.015460 12.286141 11.916744 5.981743 6.124442 5.822894 5.156859 3.721360 3.250750 3.674685 3.700525 1.272327 0.000000 1.7071828 0.2216454 0.2211933 -10.22429 -10.22393 -10.20211 -10.20042 -10.20033 -10.18603 -10.18594 -10.16297 -10.16117 -8.15835 -6.12205 -6.12050 -6.11878 -1.16431 -1.05427 -1.03427 -0.88721 -0.81380 -0.80893 -0.76941 -0.75069 -0.70252 -0.64340 -0.63050 -0.59483 -0.56335 -0.53409 -0.50735 -0.48548 -0.48208 -0.46180 -0.45994 -0.44572 -0.44257 -0.42506 -0.41149 -0.39762 -0.39090 -0.38323 -0.37574 -0.36320 -0.35822 -0.35773 -0.34489 -0.33971 -0.31216 -0.28122 -0.28070 -0.27521 -0.27017 -0.26660 -0.05277 -0.02968 -0.00118 0.01820 0.02172 0.02421 0.02999 0.03133 0.03614 0.04069 0.04220 0.04505 0.05069 0.06142 0.06239 0.06839 0.07183 0.07319 0.07800 0.08402 0.08536 0.09121 0.09685 0.09859 0.10810 0.10935 0.11179 0.11465 0.12056 0.12804 0.12849 0.13716 0.13844 0.14381 0.14783 0.14887 0.15571 0.16824 0.17051 0.17560 0.17936 0.18112 0.19061 0.19356 0.19701 0.20196 0.20348 0.20627 0.21285 0.21364 0.21721 0.22519 0.23039 0.23273 0.23898 0.24867 0.25212 0.25713 0.25908 0.26524 0.26549 0.27068 0.27365 0.28203 0.28281 0.29106 0.30100 0.30470 0.31159 0.32401 0.32605 0.33139 0.33334 0.34582 0.35468 0.36467 0.37825 0.39043 0.40320 0.40863 0.41763 0.42337 0.43538 0.44415 0.44780 0.46894 0.47312 0.48102 0.48805 0.49319 0.51516 0.51922 0.52617 0.53759 0.55839 0.56189 0.57239 0.58556 0.59038 0.60111 0.61599 0.62923 0.63422 0.64355 0.64570 0.65075 0.65916 0.66554 0.66748 0.67987 0.68669 0.69055 0.70370 0.70735 0.71757 0.73145 0.74083 0.74194 0.76160 0.79544 0.83910 0.84280 0.84712 0.85881 0.86454 0.86560 0.87711 0.89403 0.90298 0.90673 0.90913 0.91639 0.93052 0.93995 0.95702 0.99686 1.00506 1.00959 1.01341 1.03698 1.06321 1.09613 1.10031 1.11002 1.12191 1.15091 1.16717 1.16757 1.17541 1.18746 1.19360 1.19899 1.21895 1.22067 1.23479 1.29877 1.31255 1.35371 1.36019 1.37212 1.38661 1.40539 1.41104 1.43516 1.47414 1.49185 1.51058 1.53358 1.56151 1.56867 1.58681 1.59858 1.60832 1.62018 1.62370 1.66548 1.67232 1.75350 1.75846 1.77698 1.77809 1.78593 1.80223 1.84514 1.85707 1.87701 1.90813 1.90942 1.92614 1.92902 1.94857 1.99325 2.00257 2.04578 2.08306 2.08716 2.12266 2.13452 2.26190 2.28214 2.30185 2.30613 2.33007 2.39100 2.41908 2.44385 2.45670 2.48201 2.49924 2.50264 2.56179 2.56244 2.63499 2.65013 2.66129 2.68080 2.74751 2.75985 2.79329 2.80004 2.80378 2.80748 2.82699 2.82899 2.84128 2.86274 2.86393 2.88359 2.89486 2.90315 2.91977 2.93142 2.97491 3.00504 3.05697 3.05858 3.08392 3.10058 3.15937 3.17248 3.17841 3.18479 3.19056 3.23489 3.23714 3.28315 3.28884 3.31458 3.34863 3.40650 3.47230 3.52530 3.58029 3.62993 3.69581 3.87337 3.89980 3.90092 3.92156 4.00990 4.12591 4.45568 4.77166 4.96991 4.98637 5.02431 5.03488 5.06975 5.10077 5.17895 5.26622 5.38494 8.14688 17.28890 17.39440 17.49403 23.29525 23.52208 23.65007 23.76603 23.82212 23.88085 24.00807 24.04080 24.12948 35.51564 49.84870 49.85581 49.91896 189.25193 -5.6051 -0.1200 -26.1919 26.7852 -100.5893 -110.7000 -150.0739 1.8026 -41.6255 15.2829 19.8651 9.7544 -29.6195 1.8026 -41.6255 15.2829 -391.1260 -141.2432 -311.8614 -149.4538 -40.5826 29.3902 -215.9668 42.2636 118.2168 2.6949 -1543.0492 -745.5512 -8252.3787 -170.0879 363.1859 -230.3384 567.6130 -513.1721 801.3608 -422.5296 -1575.6889 -1514.2446 149.6144 205.2208 73.6163 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 202.16619999999998 AuxInfo=1/0/N:11,19,1,5,2,4,6,3,16,17,18,15;23,24/E:(3,4)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1;1.1,2.1/rA:24C3C3C3C3C3C3HHHHCHHHSO1O1OCHHHC1N1/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s11;s3;s15;s15;s15;s18;s19;s19;s19;;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.390366 0.000000 2.393418 1.394316 0.000000 2.795260 2.438166 1.394900 0.000000 2.412110 2.795215 2.393363 1.389726 0.000000 1.401481 2.432067 2.781811 2.432113 1.402156 0.000000 1.084867 2.140308 3.376587 3.880125 3.397189 2.155196 0.000000 2.153500 1.083156 2.160927 3.419283 3.878366 3.413979 2.470011 0.000000 3.878506 3.419287 2.161541 1.083251 2.153002 3.414211 4.963369 4.313973 0.000000 3.396982 3.880114 3.376789 2.139957 1.084900 2.155623 4.296328 4.963264 2.469733 0.000000 2.525428 3.809036 4.285251 3.807724 2.524190 1.503717 2.728595 4.677808 4.676126 2.725942 0.000000 3.382809 4.554047 4.800602 4.063487 2.695291 2.157766 3.701033 5.493685 4.764767 2.500114 1.092150 0.000000 3.057186 4.297103 4.761595 4.267782 3.017193 2.144850 3.182325 5.129729 5.086431 3.113046 1.095543 1.761812 0.000000 2.678468 4.053265 4.802007 4.565886 3.398366 2.158609 2.466912 4.748302 5.510555 3.724737 1.091859 1.774881 1.763111 0.000000 4.024429 2.735845 1.772043 2.735945 4.023978 4.553734 4.876011 2.879384 2.879356 4.875756 6.057267 6.542297 6.504553 6.544244 0.000000 5.035925 3.901356 2.669760 3.025685 4.399490 5.258296 5.987535 4.217812 2.656301 5.015925 6.718545 7.080457 7.058287 7.380945 1.467356 0.000000 4.392303 3.015847 2.667734 3.905430 5.037805 5.255666 5.005577 2.639384 4.225976 5.991886 6.716740 7.375698 7.079624 7.061471 1.467326 2.506869 0.000000 4.563724 3.383200 2.592681 3.364537 4.549318 5.065123 5.358422 3.470040 3.437631 5.336909 6.515140 6.857227 7.180859 6.884916 1.626525 2.515167 2.516505 0.000000 5.997473 4.765843 3.996339 4.724517 5.964276 6.531357 6.742153 4.679831 4.604908 6.689889 7.979536 8.295900 8.643670 8.335199 2.632730 3.087157 3.128088 1.466927 0.000000 6.275554 4.959608 4.389065 5.338106 6.574898 6.997520 6.913384 4.641986 5.333138 7.392732 8.460904 8.891836 9.076551 8.748986 2.885111 3.485264 2.832232 2.106738 1.089015 0.000000 6.573500 5.354360 4.364798 4.879138 6.196005 6.954145 7.411660 5.391282 4.523191 6.808288 8.412025 8.664874 9.017788 8.884239 2.891434 2.789525 3.558442 2.105375 1.088614 1.797994 0.000000 6.395865 5.276665 4.604420 5.239171 6.364474 6.892000 7.093549 5.206525 5.138944 7.043424 8.269306 8.504944 9.034163 8.553682 3.514535 4.033166 4.054435 2.029864 1.085831 1.785566 1.785360 0.000000 9.292663 8.042698 7.280653 7.912719 9.180804 9.825529 9.987303 7.825559 7.587286 9.801742 11.258316 11.507997 11.940553 11.598832 5.759411 5.762739 5.925541 4.770790 3.310106 3.218836 3.092072 3.123761 0.000000 9.534944 8.224866 7.572973 8.359095 9.648974 10.199828 10.161523 7.869838 8.116008 10.351921 11.658252 12.006084 12.293686 11.959687 5.960940 6.046665 5.838600 5.157306 3.713669 3.265809 3.620518 3.717394 1.174160 0.000000 1.7386554 0.2217715 0.2208889 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= 343 343 343 343 343 MxSgAt= 24 MxSgA2= 24. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0211064769 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 24 24 24 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 -0.0211128168 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 24 24 24 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 -0.0211187227 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 24 24 24 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 -0.0211199097 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 24 24 24 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 -0.0211181440 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 24 24 24 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 -0.0211162438 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 24 24 24 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 -0.0211146254 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 24 24 24 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 -0.0211128900 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 24 24 24 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 -0.0211117588 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 24 24 24 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 -0.0211112530 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 24 24 24 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 -0.0211117589 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 24 24 24 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 -0.0211122663 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 24 24 24 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 -0.0211126589 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 24 24 24 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 -0.0211126467 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 24 24 24 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 -0.0211121107 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 24 24 24 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 -0.0211106395 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 24 24 24 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 -0.0211091300 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 24 24 24 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 -0.0211077819 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 24 24 24 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 -0.0211073060 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 24 24 24 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 -0.0211074687 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 24 24 24 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 -0.0211076860 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 24 24 24 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 -0.0211078594 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 24 24 24 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 -0.0211080049 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 24 24 24 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 -0.0211079015 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 24 24 24 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 -0.0211078429 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 24 24 24 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 -0.0211074414 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 24 24 24 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 -0.0211072295 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 24 24 24 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 -0.0211076803 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 24 24 24 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 -0.0211087462 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 24 24 24 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 -0.0211093256 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= 346 RedAO= T EigKep= 1.31D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 343 343 343 343 343 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1027.27107615187 -1027.40198882324 -0.130912671365 -1027.78670738684 -0.384718563606 -1027.82427931766 -0.037571930813 -1027.83659450759 -0.012315189927 -1027.83884843479 -0.002253927202 -1027.83910333511 -0.000254900322 -1027.83911731653 -0.000013981422 -1027.83911813988 -0.000000823354 -1027.83911819594 -0.000000056051 -1027.83911821701 -0.000000021078 -1027.83911821745 -0.000000000433 -1027.83911821748 -0.000000000038 -1027.83911821752 -0.000000000033 -1027.83911821755 -0.000000000029 -1027.83911821760 -0.000000000056 -1027.83911822 16 1.024474392668e+03 -4.336240095354e+03 1.330145673374e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392951924 LenY= 392821883 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. -2.20522176e+00 -4.72221911e-02 -1.03046918e+01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 6 6 6 6 6 6 1 1 1 1 6 1 1 1 16 8 8 8 6 1 1 1 6 7 -0.003081686 -0.001288486 -0.001234035 0.001796964 0.000596418 -0.000666779 -0.000786658 0.000035614 0.002557895 -0.002646263 0.000036827 0.000903689 0.000566708 -0.000674145 -0.001652064 0.001862024 0.001522217 0.001984141 0.001157364 0.000167038 -0.000392721 -0.000327073 -0.000091750 -0.000074143 0.001236795 0.000175067 -0.000414551 0.000210991 0.000136967 0.000298270 -0.001751397 -0.002439538 -0.000290826 0.000878207 0.001191177 0.000534180 0.000039374 0.000727531 -0.000311787 0.000611326 0.000180242 -0.000123829 -0.000371427 -0.001618945 -0.000949805 0.000266911 -0.000014407 -0.000169293 0.000547836 0.000628240 0.000197209 0.000104341 0.001240591 -0.001604619 -0.001495187 -0.000291697 0.000853471 0.000291509 0.000414980 -0.000072928 0.000682286 -0.000032779 0.000105652 0.000178698 -0.000616134 0.000355245 0.092956449 0.095196594 0.056195296 -0.092928094 -0.095181622 -0.056027667 0.095196594 0.024085927 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -1027.85353985702 -1027.85358283353 -0.000042976516 -1027.85357946735 0.000003366184 -1027.85358461262 -0.000005145266 -1027.85358465325 -0.000000040633 -1027.85358465443 -0.000000001181 -1027.85358465483 -0.000000000405 -1027.85358465484 -0.000000000007 -1027.85358465483 0.000000000007 -1027.85358465477 0.000000000060 -1027.85358465 10 1.024829606836e+03 -4.340052195417e+03 1.331880348221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392951924 LenY= 392821883 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) PT67911.800S 2020-04-30T15:24:19.000+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 C C C C C C H H H H C H H H S O O O C H H H C N -0.547483 -0.095513 -0.754680 -0.080379 -0.503136 1.064024 0.274698 0.291753 0.291354 0.274334 -1.057949 0.271308 0.296975 0.272747 0.176393 -0.301833 -0.303517 0.062453 -0.499812 0.291843 0.293299 0.290582 -0.440047 -0.567415 -1.00000 -10.22442 -10.22424 -10.20183 -10.20055 -10.20052 -10.18597 -10.18595 -10.16292 -10.13019 -8.15834 -6.12205 -6.12049 -6.11878 -1.16432 -1.05404 -1.03379 -0.88709 -0.84728 -0.80924 -0.76927 -0.75074 -0.70268 -0.64364 -0.63060 -0.59484 -0.56322 -0.53395 -0.50739 -0.48558 -0.48201 -0.46180 -0.45967 -0.44550 -0.44256 -0.42488 -0.41133 -0.39105 -0.38311 -0.38043 -0.37552 -0.36334 -0.35835 -0.35808 -0.34460 -0.33979 -0.31220 -0.29760 -0.29708 -0.27510 -0.27033 -0.26572 -0.05292 -0.02982 -0.00087 0.01842 0.02933 0.03146 0.03388 0.03511 0.03953 0.04229 0.04597 0.04868 0.05192 0.06234 0.06558 0.06923 0.07213 0.07586 0.07977 0.08407 0.08763 0.09103 0.09813 0.09979 0.10859 0.10945 0.11366 0.11458 0.12185 0.12848 0.12961 0.13775 0.13869 0.14426 0.14867 0.14996 0.15672 0.16865 0.17121 0.17697 0.18152 0.18641 0.19116 0.19354 0.19848 0.20168 0.20443 0.20758 0.21312 0.21465 0.21737 0.22687 0.23045 0.23322 0.23891 0.24825 0.25272 0.25758 0.25995 0.26487 0.26509 0.27048 0.27312 0.28167 0.28298 0.29009 0.30113 0.30494 0.31200 0.32452 0.32593 0.33186 0.33417 0.34605 0.35519 0.36507 0.37807 0.38966 0.40253 0.40856 0.42253 0.43514 0.43842 0.44406 0.44760 0.46901 0.47362 0.48253 0.48793 0.49509 0.51598 0.51922 0.52654 0.53794 0.55811 0.56197 0.57280 0.58576 0.59155 0.60083 0.61618 0.62959 0.64150 0.64528 0.64959 0.65832 0.66006 0.66537 0.66929 0.68037 0.68679 0.69061 0.70700 0.71676 0.72413 0.73813 0.74075 0.74235 0.76199 0.79571 0.84057 0.84316 0.84837 0.85885 0.86560 0.87089 0.87757 0.89767 0.90635 0.90693 0.91048 0.92183 0.94032 0.95750 0.99694 1.00453 1.00772 1.01302 1.01664 1.03838 1.06311 1.09543 1.09990 1.10996 1.12159 1.15099 1.16659 1.16728 1.17535 1.18718 1.19430 1.19928 1.21917 1.22289 1.23603 1.29876 1.31313 1.35088 1.35526 1.37225 1.38377 1.43520 1.46192 1.46492 1.47456 1.49262 1.51051 1.53451 1.56157 1.56913 1.58694 1.59898 1.60861 1.61960 1.62464 1.66432 1.67185 1.75287 1.75810 1.77586 1.77757 1.78583 1.80189 1.84485 1.85658 1.87736 1.90818 1.90909 1.92568 1.92885 1.94894 2.00196 2.04592 2.08367 2.11465 2.11874 2.12301 2.13456 2.26176 2.28155 2.30097 2.30615 2.32987 2.39102 2.41872 2.44294 2.45661 2.49983 2.56058 2.56143 2.57267 2.59726 2.63591 2.65006 2.66106 2.68204 2.74736 2.75986 2.79533 2.80059 2.80428 2.80739 2.82865 2.84179 2.86352 2.88288 2.89429 2.90168 2.91838 2.92747 2.93704 2.97425 2.97908 3.00565 3.05757 3.05856 3.08403 3.10033 3.11587 3.15990 3.17457 3.17764 3.19018 3.23424 3.23786 3.28240 3.29089 3.31482 3.34785 3.40720 3.47267 3.52614 3.58013 3.63029 3.69607 3.87159 3.90112 3.93618 3.95566 4.00974 4.12533 4.54540 4.77142 4.97005 4.98694 5.02488 5.03546 5.07031 5.10118 5.17921 5.26609 5.38129 8.14789 17.28963 17.39492 17.49328 23.29563 23.51979 23.64974 23.82241 23.87946 23.97600 24.00880 24.03885 24.12765 35.68629 49.84864 49.85597 49.91917 189.25289 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 C C C C C C H H H H C H H H S O O O C H H H C N -0.572093 -0.101791 -0.764141 -0.072928 -0.486769 1.076625 0.274294 0.291699 0.291777 0.274623 -1.060895 0.272039 0.296607 0.272826 0.188451 -0.306490 -0.302602 0.060873 -0.501599 0.292180 0.294995 0.290987 -0.442118 -0.566549 -1.00000 -2.02840250e+00 -2.85140106e-02 -1.02706715e+01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1557 -0.0725 -26.1054 26.6098 -98.4879 -110.8109 -149.0574 1.4241 -38.7499 15.3520 20.9642 8.6412 -29.6053 1.4241 -38.7499 15.3520 -385.0908 -141.0704 -303.9557 -149.4618 -42.2056 41.2990 -202.3044 41.4830 117.7031 0.7191 -1516.1432 -744.7467 -8195.8726 -182.9354 419.3975 -238.7316 567.2235 -423.0015 787.0019 -419.7756 -1519.7049 -1512.5986 140.4449 213.1761 64.1640 0 -1027.8535847 7.632E-9 5.166E-6 15.5863434,6.4245035,-22.010847,1.058812,-28.809565,11.4138645 C01 [X(C9H10N1O3S1)] 0.6276986 0.9384685 -13.309037 -0.000005774 -0.000003486 -0.000003443 0.000008137 -0.000001907 -0.000006571 -0.000003366 0.000000113 0.000003180 0.000000147 0.000000913 0.000007259 0.000002488 0.000000055 -0.000010524 0.000001225 -0.000001144 0.000009645 0.000000526 -0.000004252 -0.000000791 -0.000000426 -0.000003772 0.000000351 0.000000146 0.000003383 0.000000286 -0.000003276 0.000002552 0.000002808 -0.000007554 -0.000011082 -0.000005152 -0.000003436 0.000001184 0.000002904 0.000001210 0.000000080 -0.000001179 -0.000001747 -0.000001524 -0.000000735 0.000009281 -0.000001986 -0.000010042 0.000000968 0.000003292 0.000004367 0.000002366 -0.000002973 0.000003102 -0.000009098 0.000007532 0.000000959 0.000008294 -0.000000264 0.000009889 0.000003122 0.000002098 0.000002313 -0.000007800 0.000004513 -0.000009857 -0.000004475 -0.000000502 0.000003474 0.000011906 0.000012933 -0.000004319 -0.000002866 -0.000005755 0.000002075 202.16619999999998 AuxInfo=1/0/N:11,19,1,5,2,4,6,3,16,17,18,15;23,24/E:(3,4)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1;1.1,2.1/rA:24C3C3C3C3C3C3HHHHCHHHSO1O1OCHHHC1N1/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s11;s3;s15;s15;s15;s18;s19;s19;s19;;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2058 LMORAN ch3Ts-cn_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 0 202.16619999999998 AuxInfo=1/0/N:11,19,1,5,2,4,6,3,16,17,18,15;23,24/E:(3,4)(5,6)(9,10);/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.1,10.1;1.1,2.1/rA:24C3C3C3C3C3C3HHHHCHHHSO1O1OCHHHC1N1/rB:s1;s2;s3;s4;s1s5;s1;s2;s4;s5;s6;s11;s11;s11;s3;s15;s15;s15;s18;s19;s19;s19;;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;; ch3Ts-cn_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 12 12 12 12 12 12 1 1 1 1 12 1 1 1 32 16 16 16 12 1 1 1 12 14 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 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 0 0 0 0 0 1 1 1 1 0 1 1 1 0 0 0 0 0 1 1 1 0 2 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 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-24025.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 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 15 15 15 18 19 19 19 20 20 21 22 23 2 6 7 3 8 4 15 5 9 6 10 11 12 13 14 16 17 18 19 20 21 22 23 24 23 23 24 1.3904 1.4015 1.0849 1.3943 1.0832 1.3949 1.772 1.3897 1.0833 1.4022 1.0849 1.5037 1.0921 1.0955 1.0919 1.4674 1.4673 1.6265 1.4669 1.089 1.0886 1.0858 3.2188 3.2658 3.0921 3.1238 1.1742 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 6 6 6 12 12 13 3 3 3 16 16 17 15 18 18 18 20 20 21 19 19 19 19 20 20 21 21 22 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 15 15 15 15 15 15 18 19 19 19 19 19 19 20 20 21 22 23 23 23 23 23 6 7 7 3 8 8 4 15 15 5 9 9 6 10 10 5 11 11 12 13 14 13 14 14 16 17 18 17 18 18 19 20 21 22 21 22 22 23 24 23 23 21 22 22 24 24 121.1803 119.181 119.6387 118.5195 120.5559 120.9243 121.8867 119.0646 119.0369 118.519 120.925 120.5558 121.1815 119.1992 119.6193 118.7118 120.7095 120.5645 111.4662 110.2245 111.5524 107.2839 108.7155 107.4196 110.6544 110.5286 99.3474 117.3477 108.6612 108.7481 116.5612 110.1481 110.0629 104.3481 111.3121 110.3716 110.383 85.172 105.8263 91.7945 90.168 33.0282 32.6579 33.3791 107.3769 111.4495 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 6 6 7 7 2 2 7 7 1 1 8 8 2 2 15 15 2 2 2 4 4 4 3 3 9 9 4 4 10 10 1 1 1 5 5 5 3 16 17 15 15 15 18 18 21 21 22 22 18 20 22 18 20 21 19 19 19 19 19 19 19 19 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 15 15 15 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 20 20 21 21 21 22 22 22 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 15 15 15 15 15 15 5 5 5 5 6 6 6 6 11 11 11 11 11 11 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 23 3 8 3 8 5 11 5 11 4 15 4 15 5 9 5 9 16 17 18 16 17 18 6 10 6 10 1 11 1 11 12 13 14 12 13 14 19 19 19 20 21 22 23 24 23 24 23 24 23 23 23 23 23 23 21 22 20 22 24 20 21 24 -0.0786 -179.884 179.8965 0.0911 -0.1859 178.4542 179.8391 -1.5208 0.3233 179.0659 -179.8721 -1.1294 -0.291 179.8759 -179.0339 1.1329 155.5689 23.8567 -90.3141 -25.6522 -157.3644 88.4648 0.0131 -179.9383 179.8469 -0.1045 0.2194 -178.4227 -179.8294 1.5285 148.9625 -92.0185 27.2256 -32.4227 86.5963 -154.1596 -177.9286 -62.2766 66.529 -61.0595 62.0436 -179.5221 -177.3817 179.7567 60.249 57.3874 -62.6848 -65.5464 173.2894 -64.2922 58.6351 -175.8657 65.8242 -57.6502 -31.4962 32.4482 31.4017 -30.3778 72.4179 -32.4256 30.4475 -58.8022 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. 0.00014 0.00036 0.00037 0.00059 0.00086 0.00111 0.00150 0.00340 0.00411 0.01341 0.01639 0.01698 0.01923 0.02110 0.02251 0.02477 0.02864 0.02933 0.03205 0.03754 0.03984 0.05536 0.05812 0.07930 0.10182 0.11498 0.11787 0.11956 0.12042 0.12287 0.12852 0.13744 0.14567 0.15082 0.15939 0.16708 0.17061 0.18774 0.19260 0.19480 0.19838 0.20080 0.22315 0.24284 0.28375 0.28693 0.29252 0.29539 0.31425 0.31787 0.33078 0.33516 0.33801 0.34502 0.35689 0.35907 0.36284 0.36412 0.41401 0.41542 0.45966 0.46029 0.50369 0.53670 0.56265 1.03286 Angle between quadratic step and forces= 66.33 degrees. 1 2 3 0.00291992 0.00000676 0.00000000 0.00000888 0.00000118 0.00000118 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 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 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 2.62741 2.64842 2.05010 2.63488 2.04687 2.63598 3.34868 2.62620 2.04705 2.64969 2.05016 2.84161 2.06386 2.07028 2.06331 2.77290 2.77284 3.07369 2.77209 2.05794 2.05718 2.05192 6.08272 6.17148 5.84317 5.90305 2.21884 2.11500 2.08010 2.08809 2.06856 2.10410 2.11053 2.12732 2.07807 2.07759 2.06855 2.11054 2.10410 2.11502 2.08042 2.08775 2.07191 2.10678 2.10425 1.94545 1.92378 1.94696 1.87246 1.89744 1.87482 1.93128 1.92909 1.73394 2.04810 1.89650 1.89801 2.03438 1.92245 1.92096 1.82122 1.94276 1.92635 1.92655 1.48653 1.84702 1.60212 1.57373 0.57645 0.56999 0.58258 1.87408 1.94516 -0.00137 -3.13957 3.13979 0.00159 -0.00324 3.11461 3.13878 -0.02654 0.00564 3.12529 -3.13936 -0.01971 -0.00508 3.13943 -3.12473 0.01977 2.71519 0.41638 -1.57628 -0.44772 -2.74653 1.54400 0.00023 -3.14052 3.13892 -0.00182 0.00383 -3.11406 -3.13861 0.02668 2.59989 -1.60603 0.47518 -0.56588 1.51139 -2.69059 -3.10544 -1.08693 1.16115 -1.06569 1.08287 -3.13325 -3.09590 3.13735 1.05154 1.00160 -1.09406 -1.14400 3.02447 -1.12211 1.02338 -3.06944 1.14885 -1.00619 -0.54971 0.56633 0.54806 -0.53019 1.26393 -0.56593 0.53141 -1.02629 -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 -0.00001 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 -0.00001 -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 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2.64843 2.05011 2.63491 2.04687 2.63595 3.34867 2.62624 2.04705 2.64966 2.05016 2.84163 2.06383 2.07029 2.06333 2.77291 2.77284 3.07364 2.77213 2.05792 2.05722 2.05191 6.07287 6.17275 5.84838 5.89963 2.21884 2.11500 2.08009 2.08809 2.06855 2.10413 2.11050 2.12732 2.07807 2.07759 2.06855 2.11056 2.10408 2.11501 2.08039 2.08778 2.07192 2.10671 2.10431 1.94550 1.92375 1.94692 1.87253 1.89749 1.87472 1.93129 1.92910 1.73396 2.04809 1.89647 1.89803 2.03440 1.92246 1.92087 1.82123 1.94282 1.92636 1.92653 1.48980 1.85046 1.59810 1.57396 0.57686 0.57069 0.58251 1.87892 1.95076 -0.00139 -3.13958 3.13978 0.00158 -0.00325 3.11455 3.13878 -0.02661 0.00567 3.12533 -3.13934 -0.01967 -0.00510 3.13942 -3.12477 0.01975 2.71484 0.41604 -1.57664 -0.44805 -2.74685 1.54365 0.00023 -3.14050 3.13891 -0.00183 0.00384 -3.11400 -3.13862 0.02673 2.60255 -1.60326 0.47777 -0.56328 1.51410 -2.68806 -3.10611 -1.08760 1.16045 -1.06564 1.08294 -3.13323 -3.09353 3.13963 1.05397 1.00394 -1.09166 -1.14169 3.02650 -1.12009 1.02545 -3.07386 1.14440 -1.01071 -0.54962 0.56521 0.54805 -0.53133 1.26578 -0.56498 0.53263 -1.02554 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.017546 0.002919 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.041794e-07 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 24 24 24 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 -0.0211093256 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.390366 0.000000 2.393418 1.394316 0.000000 2.795260 2.438166 1.394900 0.000000 2.412110 2.795215 2.393363 1.389726 0.000000 1.401481 2.432067 2.781811 2.432113 1.402156 0.000000 1.084867 2.140308 3.376587 3.880125 3.397189 2.155196 0.000000 2.153500 1.083156 2.160927 3.419283 3.878366 3.413979 2.470011 0.000000 3.878506 3.419287 2.161541 1.083251 2.153002 3.414211 4.963369 4.313973 0.000000 3.396982 3.880114 3.376789 2.139957 1.084900 2.155623 4.296328 4.963264 2.469733 0.000000 2.525428 3.809036 4.285251 3.807724 2.524190 1.503717 2.728595 4.677808 4.676126 2.725942 0.000000 3.382809 4.554047 4.800602 4.063487 2.695291 2.157766 3.701033 5.493685 4.764767 2.500114 1.092150 0.000000 3.057186 4.297103 4.761595 4.267782 3.017193 2.144850 3.182325 5.129729 5.086431 3.113046 1.095543 1.761812 0.000000 2.678468 4.053265 4.802007 4.565886 3.398366 2.158609 2.466912 4.748302 5.510555 3.724737 1.091859 1.774881 1.763111 0.000000 4.024429 2.735845 1.772043 2.735945 4.023978 4.553734 4.876011 2.879384 2.879356 4.875756 6.057267 6.542297 6.504553 6.544244 0.000000 5.035925 3.901356 2.669760 3.025685 4.399490 5.258296 5.987535 4.217812 2.656301 5.015925 6.718545 7.080457 7.058287 7.380945 1.467356 0.000000 4.392303 3.015847 2.667734 3.905430 5.037805 5.255666 5.005577 2.639384 4.225976 5.991886 6.716740 7.375698 7.079624 7.061471 1.467326 2.506869 0.000000 4.563724 3.383200 2.592681 3.364537 4.549318 5.065123 5.358422 3.470040 3.437631 5.336909 6.515140 6.857227 7.180859 6.884916 1.626525 2.515167 2.516505 0.000000 5.997473 4.765843 3.996339 4.724517 5.964276 6.531357 6.742153 4.679831 4.604908 6.689889 7.979536 8.295900 8.643670 8.335199 2.632730 3.087157 3.128088 1.466927 0.000000 6.275554 4.959608 4.389065 5.338106 6.574898 6.997520 6.913384 4.641986 5.333138 7.392732 8.460904 8.891836 9.076551 8.748986 2.885111 3.485264 2.832232 2.106738 1.089015 0.000000 6.573500 5.354360 4.364798 4.879138 6.196005 6.954145 7.411660 5.391282 4.523191 6.808288 8.412025 8.664874 9.017788 8.884239 2.891434 2.789525 3.558442 2.105375 1.088614 1.797994 0.000000 6.395865 5.276665 4.604420 5.239171 6.364474 6.892000 7.093549 5.206525 5.138944 7.043424 8.269306 8.504944 9.034163 8.553682 3.514535 4.033166 4.054435 2.029864 1.085831 1.785566 1.785360 0.000000 9.292663 8.042698 7.280653 7.912719 9.180804 9.825529 9.987303 7.825559 7.587286 9.801742 11.258316 11.507997 11.940553 11.598832 5.759411 5.762739 5.925541 4.770790 3.310106 3.218836 3.092072 3.123761 0.000000 9.534944 8.224866 7.572973 8.359095 9.648974 10.199828 10.161523 7.869838 8.116008 10.351921 11.658252 12.006084 12.293686 11.959687 5.960940 6.046665 5.838600 5.157306 3.713669 3.265809 3.620518 3.717394 1.174160 0.000000 1.7386554 0.2217715 0.2208889 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= 346 RedAO= T EigKep= 1.31D-06 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 343 343 343 343 343 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -1027.85358465476 -1027.85358465487 -0.000000000103 -1027.85358465 2 1.024829607093e+03 -4.340052195197e+03 1.331880347744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 392951924 LenY= 392821883 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7426 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= 820000000 NMat= 72 IRICut= 180 DoRegI=T DoRafI=T ISym2E= 0 IDoP0=3 IntGTp=3. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 2.17D-14 1.33D-09 XBig12= 1.71D+02 7.56D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 2.17D-14 1.33D-09 XBig12= 3.31D+01 9.41D-01. 72 vectors produced by pass 2 Test12= 2.17D-14 1.33D-09 XBig12= 5.37D-01 1.10D-01. 72 vectors produced by pass 3 Test12= 2.17D-14 1.33D-09 XBig12= 2.69D-03 1.04D-02. 72 vectors produced by pass 4 Test12= 2.17D-14 1.33D-09 XBig12= 1.29D-05 4.76D-04. 68 vectors produced by pass 5 Test12= 2.17D-14 1.33D-09 XBig12= 3.13D-08 2.21D-05. 26 vectors produced by pass 6 Test12= 2.17D-14 1.33D-09 XBig12= 4.87D-11 6.41D-07. 3 vectors produced by pass 7 Test12= 2.17D-14 1.33D-09 XBig12= 1.54D-13 1.37D-07. 3 vectors produced by pass 8 Test12= 2.17D-14 1.33D-09 XBig12= 1.64D-14 3.51D-08. 2 vectors produced by pass 9 Test12= 2.17D-14 1.33D-09 XBig12= 2.91D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 462 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.904 20.058 160.720 -2.674 17.477 251.311 228.549 25.840 171.441 0.058 22.826 245.931 (Enter /mnt/data/applications/G16/g16/l716.exe) PT19487.900S 2020-04-30T16:45:42.000+02:00 -10.22442 -10.22424 -10.20183 -10.20055 -10.20052 -10.18597 -10.18595 -10.16292 -10.13019 -8.15834 -6.12205 -6.12049 -6.11878 -1.16432 -1.05404 -1.03379 -0.88709 -0.84728 -0.80924 -0.76927 -0.75074 -0.70268 -0.64364 -0.63060 -0.59484 -0.56322 -0.53395 -0.50739 -0.48558 -0.48201 -0.46180 -0.45967 -0.44550 -0.44256 -0.42488 -0.41133 -0.39105 -0.38311 -0.38043 -0.37552 -0.36334 -0.35835 -0.35808 -0.34460 -0.33979 -0.31220 -0.29760 -0.29708 -0.27510 -0.27033 -0.26572 -0.05292 -0.02982 -0.00087 0.01842 0.02933 0.03146 0.03388 0.03511 0.03953 0.04229 0.04597 0.04868 0.05192 0.06234 0.06558 0.06923 0.07213 0.07585 0.07977 0.08407 0.08763 0.09103 0.09813 0.09979 0.10859 0.10945 0.11366 0.11458 0.12185 0.12848 0.12961 0.13775 0.13869 0.14426 0.14867 0.14996 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1.43520 1.46192 1.46492 1.47456 1.49262 1.51051 1.53451 1.56157 1.56913 1.58694 1.59898 1.60861 1.61960 1.62464 1.66432 1.67185 1.75287 1.75810 1.77586 1.77757 1.78583 1.80189 1.84485 1.85658 1.87736 1.90818 1.90909 1.92568 1.92885 1.94894 2.00196 2.04592 2.08367 2.11465 2.11874 2.12301 2.13456 2.26176 2.28155 2.30097 2.30615 2.32987 2.39102 2.41872 2.44294 2.45661 2.49983 2.56058 2.56143 2.57267 2.59726 2.63591 2.65006 2.66106 2.68204 2.74736 2.75986 2.79533 2.80059 2.80428 2.80739 2.82865 2.84179 2.86352 2.88288 2.89429 2.90168 2.91838 2.92747 2.93704 2.97425 2.97908 3.00565 3.05757 3.05856 3.08403 3.10033 3.11587 3.15990 3.17457 3.17764 3.19018 3.23424 3.23786 3.28240 3.29089 3.31482 3.34785 3.40720 3.47267 3.52614 3.58013 3.63029 3.69607 3.87159 3.90112 3.93618 3.95566 4.00974 4.12533 4.54540 4.77142 4.97005 4.98694 5.02488 5.03546 5.07031 5.10118 5.17921 5.26609 5.38129 8.14789 17.28963 17.39492 17.49328 23.29563 23.51979 23.64974 23.82241 23.87946 23.97600 24.00880 24.03885 24.12765 35.68629 49.84864 49.85597 49.91917 189.25289 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 C C C C C C H H H H C H H H S O O O C H H H C N -0.572093 -0.101791 -0.764141 -0.072928 -0.486769 1.076625 0.274294 0.291699 0.291777 0.274623 -1.060895 0.272039 0.296607 0.272826 0.188451 -0.306490 -0.302602 0.060873 -0.501599 0.292180 0.294995 0.290987 -0.442118 -0.566549 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 15 16 17 18 19 23 24 C C C C C C C S O O O C C N -0.297799 0.189908 -0.764141 0.218849 -0.212146 1.076625 -0.219423 0.188451 -0.306490 -0.302602 0.060873 0.376564 -0.442118 -0.566549 -1.00000 -2.02840247e+00 -2.85138912e-02 -1.02706714e+01 2.06903594e+02 2.00578025e+01 1.60720292e+02 -2.67364086e+00 1.74771188e+01 2.51311321e+02 -0.0030 -0.0015 -0.0012 5.5617 6.8203 9.9335 18.6384 22.7723 33.2374 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 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 18.3928 19.1735 33.2354 36.8777 47.2880 50.5602 70.6744 79.3897 101.9524 150.6701 167.7449 171.1280 263.7041 280.7960 314.3884 360.7046 386.0411 414.1848 472.3699 479.5017 522.1922 560.7579 644.3305 656.6248 698.8567 738.1751 818.2076 824.4643 841.5906 925.4536 977.6003 989.0187 1022.6891 1029.0921 1065.3581 1070.3820 1116.7865 1151.7305 1173.9671 1192.8338 1216.4339 1223.1065 1233.9377 1336.7852 1341.9472 1417.1102 1432.1870 1461.1992 1482.0192 1484.1830 1485.3332 1487.4968 1526.3127 1612.1976 1631.7758 2092.2891 3032.5496 3075.0110 3089.0209 3118.2945 3170.4312 3183.4745 3184.3394 3195.1419 3210.4373 3211.6032 6.9156 7.0004 4.3902 6.5392 1.1634 9.2405 3.5049 2.6631 8.4259 1.4616 4.1904 3.7611 4.1805 7.6745 5.3327 4.7189 3.5618 2.8866 7.0101 8.8246 3.2554 6.8991 6.9649 7.2927 8.3232 3.0344 4.9700 1.4525 1.2499 10.8322 1.3385 1.3716 1.4104 4.2619 1.6169 4.5959 5.0615 1.3416 1.2544 1.3159 1.1624 16.6531 3.1580 5.7730 1.3704 1.2355 2.2870 1.1271 1.0427 1.1402 1.0462 1.0617 2.1895 5.8903 5.4528 12.8477 1.0416 1.0281 1.0951 1.1044 1.1113 1.0901 1.0908 1.1085 1.0937 1.0943 0.0014 0.0015 0.0029 0.0052 0.0015 0.0139 0.0103 0.0099 0.0516 0.0195 0.0695 0.0649 0.1713 0.3565 0.3105 0.3617 0.3127 0.2918 0.9216 1.1954 0.5230 1.2782 1.7037 1.8526 2.3951 0.9742 1.9603 0.5817 0.5216 5.4661 0.7537 0.7905 0.8691 2.6592 1.0813 3.1024 3.7194 1.0485 1.0186 1.1031 1.0134 14.6782 2.8330 6.0782 1.4540 1.4619 2.7639 1.4179 1.3493 1.4798 1.3599 1.3841 3.0052 9.0204 8.5545 33.1375 5.6437 5.7274 6.1568 6.3271 6.5811 6.5090 6.5170 6.6674 6.6414 6.6500 9.8593 6.5595 4.3630 4.8304 0.7445 20.9107 6.2115 10.1888 14.7094 0.3203 1.8133 5.2278 41.1354 1.9208 0.3147 4.2696 10.9510 0.0353 11.3340 27.5507 71.4431 109.2432 0.2414 108.7666 445.9295 32.3587 20.9821 45.8977 0.0526 508.5925 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