Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 83 83 546 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C12H9F2N5O2S)] C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.2225063999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7548,-1.2653,.7715;-.6822,1.3248,-1.1687;-4.3771,.0173,1.3561;-.6768,-2.0027,2.0078;-1.218,-1.8277,-.4699;2.6848,-.2864,-.386;-1.6465,.0972,1.0884;1.558,-.9704,-.574;1.436,.2559,1.3283;3.6176,1.2477,1.1649;.8655,-.5984,.4788;2.6106,.4655,.771;-2.4993,.6573,.1324;3.7792,-.275,-1.1745;4.688,1.2779,.4172;4.8089,.5145,-.7828;-2.0027,1.2809,-1.0049;-3.881,.6189,.2754;-2.8251,1.8462,-1.9565;-4.7374,1.1946,-.6398;5.8239,2.1501,.8446;-4.1965,1.8036,-1.7611;-1.8363,.2524,2.0681;3.7572,-.893,-2.0599;5.71,.5624,-1.3761;-2.394,2.3152,-2.8296;-5.8056,1.1499,-.4809;6.0568,2.8892,.0763;6.7272,1.5593,1.0054;5.5776,2.6691,1.7666;-4.8531,2.2483,-2.4955; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6478465/Gau-3287624.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6478465/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF4 gas 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 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -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 -0.0000000 (Enter /usr/local/gaussian/gaussian16/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 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4416 1.4395 1.6589 1.7764 1.3313 1.3326 1.3314 1.3818 1.3489 1.3981 1.0099 1.314 1.333 1.3169 1.3346 1.3061 1.3888 1.3897 1.3554 1.08 1.4273 1.4946 1.0799 1.3789 1.3793 1.3858 1.0808 1.386 1.0808 1.0912 1.0913 1.0863 1.0808 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 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 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 123.8584 106.5866 106.497 108.2182 107.3413 102.3233 110.6295 127.4739 121.8956 121.7573 114.366 119.1493 100.8062 102.3623 117.5781 120.4296 121.7368 117.8022 108.3982 121.707 129.8939 121.4497 121.6655 116.8847 116.8941 117.2527 125.8532 122.5725 118.2052 119.2223 119.3521 120.0613 120.5867 118.0482 119.5436 122.4082 117.7838 119.6914 122.5152 118.7029 119.8329 121.4631 118.5473 119.9185 121.5266 110.8598 110.8055 110.4379 107.0888 108.8095 108.7422 120.9179 119.52 119.5616 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 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 -145.8101 9.5866 -10.5714 144.8253 102.5759 -102.0274 116.5792 -61.3365 -17.9447 164.1396 -131.7397 50.3446 -0.1308 -179.7654 0.3494 -179.3454 -179.9921 0.3131 179.3982 -0.5426 -0.199 179.8601 -69.4672 110.6416 136.2702 -43.6211 -178.1309 -0.1349 178.3125 0.3442 -0.3887 179.2729 -0.1919 -179.8144 -0.0177 179.9496 0.4498 -179.6408 -179.654 0.2554 -0.5158 178.3535 179.5882 -1.5425 -0.0065 -179.9973 179.9286 -0.0622 0.1196 -179.8897 -179.8474 0.1434 -121.0964 120.1402 -0.418 58.8719 -59.8915 179.5503 -179.2937 0.3309 0.7982 -179.5772 -179.4367 -0.4253 1.7149 -179.2737 -0.6312 179.6061 179.7506 -0.0121 -0.5825 179.1801 -179.5773 0.1854 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 568 A 546 A 878 568 2002.5439187412 31 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. One-electron integral symmetry used in STVInt NBasis= 546 RedAO= T EigKep= 1.90D-06 NBF= 546 NBsUse= 545 1.00D-06 EigRej= 9.37D-07 NBFU= 545 Berny optimization. local minimum Step number 14 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00408 0.00833 0.01110 0.01555 0.01561 0.01683 0.02024 0.02066 0.02220 0.02235 0.02271 0.02273 0.02292 0.02307 0.02319 0.02325 0.02350 0.02363 0.02547 0.02609 0.02714 0.02833 0.03320 0.07374 0.07419 0.11154 0.11507 0.13640 0.13813 0.15022 0.15962 0.15998 0.16000 0.16001 0.16003 0.16004 0.16028 0.17915 0.22008 0.22421 0.22642 0.23396 0.23773 0.24462 0.24733 0.24943 0.24989 0.25000 0.25034 0.25081 0.25625 0.27006 0.28358 0.32788 0.34329 0.34670 0.34685 0.35247 0.35891 0.35897 0.35906 0.36002 0.36008 0.37076 0.38648 0.41496 0.43556 0.43932 0.44842 0.46176 0.48202 0.48242 0.48543 0.49706 0.51023 0.51802 0.53380 0.56558 0.56973 0.57232 0.58566 0.60767 0.63523 0.65850 0.84910 0.99987 -1.30716644e-08 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 R33 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 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 2.75004 2.74206 3.21155 3.40437 2.55119 2.55971 2.55552 2.64749 2.56630 2.65807 1.91619 2.50826 2.53661 2.51418 2.53435 2.49458 2.63773 2.63864 2.57719 2.04332 2.70659 2.83926 2.04375 2.61426 2.61299 2.63323 2.04475 2.63361 2.04472 2.06814 2.06822 2.05726 2.04586 2.14407 1.83849 1.87589 1.91465 1.88230 1.77330 1.92678 2.23123 2.12514 2.12172 1.90960 2.01621 1.75486 1.78786 2.04874 2.08924 2.12878 2.06399 1.89127 2.12491 2.26700 2.13841 2.11677 2.02743 2.03741 2.04164 2.20414 2.14019 2.05881 2.08419 2.08999 2.09246 2.10073 2.05897 2.08273 2.14149 2.04435 2.08895 2.14973 2.07639 2.07641 2.13036 2.06860 2.08142 2.13309 1.92977 1.92898 1.92131 1.87234 1.90568 1.90491 2.10241 2.09048 2.09029 -2.53151 -0.10868 -0.19146 2.23137 1.79725 -2.06311 1.99183 -1.09679 -0.35268 2.84188 -2.36538 0.82919 0.00050 -3.13284 0.00311 -3.13396 3.13704 -0.00003 3.13376 -0.00751 0.00127 -3.14001 -1.08733 2.09179 2.81322 -0.29084 -3.09481 -0.00423 3.09552 0.00616 -0.00512 3.13145 -0.00118 -3.13717 0.00114 -3.13975 0.01570 -3.12428 3.12156 -0.01842 -0.01892 3.10357 -3.12526 -0.00276 -0.00129 3.14103 3.13995 -0.00091 0.00011 3.14097 3.14099 -0.00133 -2.11318 2.09950 -0.00611 1.02909 -1.04141 3.13616 -3.11812 0.01494 0.02184 -3.12829 -3.14155 -0.01310 0.01961 -3.13513 -0.00386 3.13512 -3.13664 0.00234 -0.01602 3.12818 3.13912 0.00014 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 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0.00038 0.00009 0.00007 -0.00005 -0.00003 -0.00003 0.00003 0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00006 0.00007 0.00006 0.00005 0.00006 0.00005 0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 2.74998 2.74199 3.21166 3.40433 2.55115 2.55971 2.55552 2.64749 2.56628 2.65806 1.91619 2.50826 2.53662 2.51419 2.53434 2.49458 2.63775 2.63864 2.57721 2.04332 2.70659 2.83924 2.04375 2.61426 2.61299 2.63324 2.04475 2.63362 2.04472 2.06814 2.06822 2.05727 2.04586 2.14409 1.83851 1.87589 1.91463 1.88232 1.77324 1.92677 2.23125 2.12514 2.12160 1.90952 2.01612 1.75488 1.78787 2.04876 2.08926 2.12879 2.06396 1.89127 2.12490 2.26700 2.13836 2.11680 2.02746 2.03742 2.04167 2.20409 2.14018 2.05881 2.08420 2.08998 2.09244 2.10076 2.05895 2.08276 2.14147 2.04435 2.08896 2.14973 2.07640 2.07641 2.13034 2.06859 2.08143 2.13308 1.92977 1.92900 1.92132 1.87232 1.90566 1.90490 2.10242 2.09048 2.09029 -2.53126 -0.10883 -0.19118 2.23125 1.79752 -2.06324 1.99206 -1.09654 -0.35249 2.84209 -2.36515 0.82944 0.00042 -3.13289 0.00318 -3.13394 3.13708 -0.00004 3.13372 -0.00754 0.00126 -3.14000 -1.08742 2.09175 2.81355 -0.29046 -3.09471 -0.00416 3.09547 0.00613 -0.00515 3.13148 -0.00116 -3.13722 0.00113 -3.13977 0.01572 -3.12423 3.12153 -0.01842 -0.01897 3.10352 -3.12526 -0.00277 -0.00128 3.14104 3.13995 -0.00092 0.00010 3.14096 3.14100 -0.00133 -2.11312 2.09957 -0.00605 1.02914 -1.04136 3.13621 -3.11810 0.01496 0.02183 -3.12830 -3.14154 -0.01309 0.01962 -3.13512 -0.00385 3.13511 -3.13663 0.00233 -0.01603 3.12819 3.13911 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.000906 0.000313 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.017000e-08 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 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4553 1.451 1.6995 1.8015 1.35 1.3545 1.3523 1.401 1.358 1.4066 1.014 1.3273 1.3423 1.3304 1.3411 1.3201 1.3958 1.3963 1.3638 1.0813 1.4323 1.5025 1.0815 1.3834 1.3827 1.3934 1.082 1.3936 1.082 1.0944 1.0945 1.0887 1.0826 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 122.846 105.338 107.4806 109.7011 107.8478 101.6028 110.3966 127.8401 121.7616 121.5656 109.4121 115.52 100.5458 102.437 117.3842 119.7047 121.9702 118.2578 108.3616 121.7481 129.8896 122.5221 121.2821 116.1634 116.7347 116.9771 126.2882 122.6238 117.961 119.4152 119.7475 119.8893 120.3632 117.97 119.3314 122.6985 117.1325 119.688 123.1706 118.9682 118.9693 122.0607 118.5218 119.2568 122.217 110.5674 110.5226 110.0827 107.277 109.1871 109.1433 120.4595 119.7755 119.7648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 -145.0447 -6.2268 -10.97 127.8479 102.9748 -118.2073 114.1232 -62.8417 -20.2072 162.8279 -135.5261 47.509 0.0287 -179.4986 0.178 -179.5626 179.739 -0.0016 179.5515 -0.4305 0.0726 -179.9094 -62.2993 119.851 161.1857 -16.664 -177.3193 -0.2423 177.3603 0.3532 -0.2934 179.4191 -0.0677 -179.7469 0.0652 -179.8946 0.8995 -179.008 178.852 -1.0554 -1.084 177.8215 -179.064 -0.1584 -0.074 179.9676 179.9061 -0.0524 0.0062 179.9644 179.9655 -0.0763 -121.0765 120.2925 -0.3501 58.9623 -59.6686 179.6887 -178.6551 0.8559 1.2512 -179.2378 -179.9977 -0.7507 1.1234 -179.6296 -0.2209 179.6294 -179.7161 0.1342 -0.918 179.2317 179.8585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0308957982 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7548,-1.2653,.7715;-.6822,1.3248,-1.1687;-4.3771,.0173,1.3561;-.6768,-2.0027,2.0078;-1.218,-1.8277,-.4699;2.6848,-.2864,-.386;-1.6465,.0972,1.0884;1.558,-.9704,-.574;1.436,.2559,1.3283;3.6176,1.2477,1.1649;.8655,-.5984,.4789;2.6106,.4655,.771;-2.4993,.6573,.1324;3.7792,-.275,-1.1745;4.688,1.2779,.4172;4.8089,.5145,-.7828;-2.0027,1.2809,-1.0049;-3.881,.6189,.2754;-2.8251,1.8462,-1.9565;-4.7374,1.1947,-.6398;5.8239,2.1501,.8446;-4.1965,1.8036,-1.7611;-1.8363,.2524,2.0681;3.7572,-.893,-2.0599;5.71,.5624,-1.3761;-2.394,2.3153,-2.8296;-5.8056,1.1499,-.4809;6.0568,2.8892,.0763;6.7272,1.5593,1.0054;5.5776,2.6691,1.7666;-4.8531,2.2483,-2.4955; 0.000000 3.237091 0.000000 3.886904 4.662252 0.000000 1.441571 4.600317 4.265922 0.000000 1.439463 3.273193 4.088830 2.542129 0.000000 3.758841 3.813868 7.279952 4.469428 4.196925 0.000000 1.658872 2.744398 2.744836 2.489035 2.513364 4.591441 0.000000 2.691961 3.261994 6.318776 3.567268 2.907252 1.331430 3.764632 0.000000 2.724687 3.444539 5.818135 3.166576 3.823469 2.189128 3.095985 2.266577 0.000000 5.058440 4.892885 8.091106 5.451361 5.959326 2.372544 5.388950 3.490763 2.401976 0.000000 1.776435 2.967937 5.351016 2.586162 2.598488 2.038434 2.676839 1.313966 1.333023 3.384217 0.000000 3.784406 3.917111 7.026504 4.292868 4.632143 1.381837 4.284837 2.231278 1.316868 1.334552 2.064639 0.000000 2.673597 2.332414 2.330959 3.730205 2.860035 5.294688 1.398147 4.428335 4.132542 6.231412 3.608072 5.153191 0.000000 5.032400 4.739598 8.544884 5.741737 5.280069 1.348944 5.890493 2.403697 3.469347 2.796015 3.365721 2.387241 6.480457 0.000000 6.018138 5.599742 9.200434 6.486422 6.731469 2.665545 6.478558 3.979195 3.528468 1.306106 4.258673 2.258510 7.219663 2.402269 0.000000 6.044736 5.564030 9.444873 6.649547 6.473604 2.304546 6.734137 3.580062 3.987463 2.397981 4.287329 2.692424 7.366657 1.355421 1.427292 0.000000 3.346078 1.331337 3.578918 4.649367 3.250468 4.981187 2.431032 4.234751 4.280113 6.024687 3.736266 5.010123 1.388829 5.990005 6.840204 6.858223 0.000000 3.683652 3.579964 1.332596 4.487867 3.692265 6.660820 2.434312 5.729779 5.432423 7.577302 4.904279 6.512306 1.389653 7.847287 8.595518 8.754746 2.367584 0.000000 4.627080 2.341879 4.089827 5.928334 4.276713 6.113399 3.703991 5.390426 5.610388 7.184011 5.052459 6.236403 2.425518 6.980544 7.899682 7.837720 1.378945 2.757301 0.000000 4.889224 4.091630 2.345069 5.807049 4.642192 7.572799 3.707375 6.657683 6.547239 8.547873 5.988215 7.517690 2.427838 8.659029 9.484918 9.571631 2.760333 1.379347 2.411473 0.000000 7.412860 6.860392 10.434196 7.801188 8.193891 4.159985 7.751284 5.472474 4.803714 2.405194 5.681078 3.628897 8.485956 3.760206 1.494592 2.520682 8.089043 9.841479 9.096429 10.707896 0.000000 5.260953 3.595833 3.597264 6.409450 4.870829 7.321942 4.187328 6.497601 6.607946 8.362422 6.034082 7.385008 2.789243 8.262926 9.162739 9.149654 2.378582 2.377100 1.385848 1.385951 10.359462 0.000000 2.270295 3.599888 2.649150 2.536538 3.339286 5.172363 1.009945 4.471864 3.354949 5.617073 3.247956 4.637149 2.085758 6.505909 6.807681 7.235715 3.244801 2.743854 4.440199 4.078836 7.986107 4.758086 0.000000 5.339893 5.042014 8.869377 6.118656 5.306106 2.078490 6.331919 2.655286 4.264736 3.873181 3.859351 3.342787 6.808357 1.079951 3.422702 2.172136 6.246301 8.129109 7.130325 8.861984 4.687001 8.403732 7.045608 0.000000 7.053093 6.440856 10.464773 7.669459 7.384462 3.294317 7.772285 4.497928 5.066955 3.362185 5.315774 3.771639 8.347223 2.114182 2.184472 1.079896 7.754980 9.732291 8.650612 10.492393 2.732267 9.991328 8.300905 2.529603 0.000000 5.336257 2.582547 5.170437 6.707767 4.910718 6.207565 4.563923 5.612654 6.016495 7.296226 5.482629 6.436757 3.396086 6.896147 7.859567 7.701572 2.133686 3.838001 1.080848 3.397489 9.003416 2.156955 5.343595 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7.126401 8.595488 0.000000 5.851394 5.201285 2.592918 6.594498 5.697223 8.742019 4.574378 7.831971 7.504074 9.553539 7.046798 8.565304 3.409123 9.884098 10.570468 10.754814 3.851529 2.131932 3.412554 1.082022 11.750491 2.172762 4.644818 10.135468 11.703381 4.328388 0.000000 8.075616 7.225930 10.879476 8.634614 8.766277 4.681077 8.324565 6.009990 5.496390 3.149969 6.305699 4.289530 8.916710 4.115364 2.147205 2.828126 8.432014 10.224807 9.321931 10.995176 1.094411 10.576764 8.852400 4.939321 2.773070 9.140831 12.015120 0.000000 8.059963 7.894680 11.199278 8.355875 8.839116 4.679372 8.554892 6.010165 5.491669 3.145050 6.304888 4.284809 9.375447 4.117648 2.146675 2.832241 9.090063 10.703877 10.143333 11.635117 1.094453 11.372361 8.983677 4.943499 2.781804 10.088982 12.644723 1.762675 0.000000 7.577097 7.232269 10.225099 7.894742 8.518974 4.684967 7.736423 5.946148 4.836566 2.499367 5.906772 3.838500 8.518974 4.554162 2.136796 3.436313 8.302680 9.766583 9.337904 10.678253 1.088657 10.477771 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7928,-1.6504,.3868;.8498,1.5183,.5944;4.3313,-.9209,-1.4088;.6914,-2.9983,-.1523;1.3156,-1.3696,1.7109;-2.6591,-.1217,.8433;1.6659,-.7668,-.7731;-1.505,-.5886,1.3715;-1.4365,-.6818,-.917;-3.6393,.2394,-1.3125;-.8382,-.895,.2655;-2.6135,-.1775,-.5558;2.5639,.25,-.4014;-3.7441,.3575,1.5046;-4.7038,.7074,-.6877;-4.7908,.7815,.74;2.1564,1.4005,.2757;3.9181,.1785,-.7341;3.0331,2.4119,.6254;4.8262,1.1751,-.4271;-5.8616,1.1758,-1.5228;4.3748,2.2956,.2679;1.993,-1.3948,-1.499;-3.6956,.3667,2.5848;-5.681,1.1722,1.2139;2.6539,3.2723,1.1609;5.8608,1.0565,-.7207;-6.0821,2.2282,-1.3186;-6.7632,.6027,-1.2847;-5.632,1.057,-2.5803;5.0711,3.0822,.5296; 0.5764560 0.1451921 0.1336788 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= 552 552 552 552 552 MxSgAt= 31 MxSgA2= 31. 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. One-electron integral symmetry used in STVInt NBasis= 546 RedAO= T EigKep= 1.75D-06 NBF= 546 NBsUse= 545 1.00D-06 EigRej= 9.04D-07 NBFU= 545 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= 551 551 551 551 551 MxSgAt= 31 MxSgA2= 31. 1 -1.56365341e+00 2.41564249e+00 2.13960395e-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 25 26 27 28 29 30 31 16 9 9 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003870602 0.002608659 0.000424964 0.013528610 0.000924919 -0.002147121 -0.004801709 -0.005694877 0.011132312 -0.000742223 -0.009227131 0.013203594 -0.005743040 -0.007281787 -0.011658532 0.008604368 -0.000353885 -0.006921529 -0.000910878 0.005135549 0.004685748 -0.006677240 -0.012420904 -0.012820960 -0.007461914 0.005255474 0.012543132 -0.004468450 0.004782655 0.010411254 -0.006668579 -0.001126481 0.003153378 0.005550116 0.006011899 0.005110001 -0.001175602 0.001496218 0.000100652 0.004105404 -0.003353604 -0.008159102 0.008533732 0.001610190 -0.004227684 0.004961063 0.001363618 -0.001458520 -0.007446919 0.001394646 -0.001316395 0.000556683 0.004130561 -0.005602567 0.001903845 0.002340206 -0.004535896 -0.005294498 -0.000135401 0.000348778 0.002906641 0.002651990 0.001835027 -0.003381776 0.002027071 -0.003806138 -0.000752479 -0.001817620 0.001402776 -0.000743986 -0.000772406 -0.000646867 0.000927856 0.000118777 -0.000522153 0.001478266 0.000090392 -0.000301883 -0.000728793 -0.000690421 0.001184953 0.000297840 0.001222513 -0.001895232 0.001728021 -0.001532702 0.000022374 -0.000945742 0.000568623 0.001489107 -0.001009218 0.000673261 -0.001027471 0.013528610 0.005092100 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1485.02470546008 -1485.02471734275 -0.000011882673 -1485.02471657379 0.000000768962 -1485.02471769721 -0.000001123419 -1485.02471771192 -0.000000014711 -1485.02471771579 -0.000000003869 -1485.02471771630 -0.000000000507 -1485.02471771637 -0.000000000075 -1485.02471771662 -0.000000000245 -1485.02471771637 0.000000000247 -1485.02471772 10 1.480554694612e+03 -7.455740601459e+03 2.507501920459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414921839 LenY= 1414598647 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT66824.700S Fri Sep 6 22:53:01 2024 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.957404 -0.063250 -0.150377 -0.101154 -0.087956 0.047643 -0.441119 0.184453 0.104762 -0.068330 -1.422860 -0.166914 0.351754 0.038033 0.178773 -0.136574 0.243783 -0.318345 -0.418388 0.200548 -0.394871 -0.135931 0.362904 0.163927 0.147646 0.134766 0.139146 0.167171 0.169056 0.173498 0.140803 -0.00000 -89.08495 -24.71277 -24.70919 -19.13389 -19.13327 -14.45367 -14.37516 -14.37151 -14.35066 -14.33452 -10.30156 -10.28443 -10.28371 -10.27669 -10.27614 -10.26825 -10.25082 -10.22619 -10.20571 -10.20118 -10.20036 -10.19620 -8.14597 -6.10911 -6.10806 -6.10716 -1.25188 -1.24968 -1.14336 -1.12960 -1.03046 -0.99371 -0.96657 -0.96254 -0.88502 -0.88060 -0.83303 -0.78303 -0.77805 -0.76526 -0.72559 -0.69541 -0.66325 -0.66098 -0.65831 -0.62501 -0.59042 -0.58556 -0.56650 -0.55850 -0.55109 -0.53231 -0.52775 -0.51475 -0.51361 -0.50179 -0.49519 -0.49305 -0.48400 -0.48178 -0.46575 -0.46053 -0.45900 -0.43284 -0.41828 -0.41791 -0.40863 -0.39785 -0.39259 -0.38953 -0.38469 -0.38307 -0.36822 -0.34659 -0.34012 -0.33686 -0.32658 -0.31410 -0.30357 -0.29543 -0.28261 -0.27120 -0.25544 -0.08854 -0.05521 -0.03978 -0.02859 -0.01524 -0.01179 0.00050 0.00239 0.00602 0.01630 0.02532 0.03065 0.03481 0.03952 0.04132 0.04869 0.05077 0.05144 0.05405 0.05813 0.06192 0.06521 0.07104 0.07375 0.07499 0.08100 0.08558 0.08778 0.09354 0.09441 0.09962 0.10393 0.10631 0.11173 0.11605 0.11951 0.12099 0.12396 0.12892 0.13516 0.13816 0.13911 0.14210 0.14701 0.14992 0.15321 0.15922 0.16064 0.16767 0.16896 0.17150 0.17224 0.17795 0.17864 0.18390 0.18595 0.18872 0.19069 0.19443 0.19562 0.20098 0.20275 0.20684 0.20837 0.21160 0.21619 0.21805 0.21952 0.22546 0.23079 0.23500 0.23746 0.23970 0.24241 0.24316 0.24682 0.25500 0.25737 0.25876 0.26383 0.26819 0.27676 0.27781 0.28010 0.28348 0.28554 0.29211 0.29707 0.30334 0.30521 0.31067 0.31461 0.32150 0.32293 0.33216 0.33447 0.34086 0.34377 0.35101 0.35367 0.35989 0.36143 0.36953 0.37181 0.37823 0.38116 0.38461 0.39094 0.39827 0.40048 0.40583 0.40936 0.41270 0.41774 0.42503 0.43365 0.43629 0.44111 0.44395 0.45155 0.45421 0.45941 0.46810 0.47705 0.48804 0.49665 0.49940 0.50173 0.50928 0.52233 0.52882 0.53930 0.54213 0.54588 0.55701 0.55827 0.56274 0.56969 0.57262 0.57989 0.58587 0.59710 0.59995 0.60810 0.61249 0.62709 0.62933 0.64309 0.64719 0.65570 0.65705 0.66682 0.67832 0.68184 0.69084 0.70642 0.71021 0.71334 0.71989 0.73484 0.74279 0.74820 0.75723 0.77641 0.77683 0.78519 0.78862 0.79464 0.80411 0.81952 0.82161 0.82613 0.83257 0.83426 0.85061 0.85744 0.86216 0.87616 0.88798 0.89377 0.90320 0.91380 0.91744 0.92892 0.93274 0.93998 0.95007 0.95203 0.95292 0.95956 0.96126 0.97226 0.98204 0.99070 0.99831 1.00394 1.01337 1.01769 1.02257 1.02740 1.02941 1.04665 1.05377 1.06820 1.06836 1.08737 1.09402 1.09846 1.13305 1.14338 1.15409 1.15962 1.17444 1.17609 1.18696 1.19487 1.19829 1.20145 1.21825 1.23798 1.24749 1.25785 1.25962 1.27067 1.29101 1.31504 1.34255 1.34537 1.35271 1.36548 1.38858 1.40168 1.41680 1.42772 1.43286 1.43620 1.45116 1.46009 1.47454 1.48572 1.49488 1.50212 1.50984 1.51352 1.52006 1.52772 1.53923 1.54371 1.54673 1.55954 1.57364 1.57600 1.58273 1.59760 1.60067 1.61549 1.62507 1.65115 1.65881 1.67498 1.68550 1.69700 1.70530 1.71066 1.72308 1.74077 1.74825 1.75501 1.77698 1.79005 1.80331 1.80861 1.83014 1.84183 1.84569 1.86018 1.87943 1.88576 1.89363 1.89823 1.89987 1.91834 1.93846 1.95285 1.95518 1.96091 1.96426 1.97366 1.98265 1.98797 2.01626 2.03395 2.04287 2.08158 2.08588 2.10199 2.11657 2.11838 2.13853 2.14654 2.15241 2.18236 2.19318 2.19987 2.25549 2.26768 2.27366 2.28746 2.30515 2.32047 2.32994 2.36425 2.37518 2.42604 2.43149 2.45482 2.45540 2.48862 2.49345 2.49793 2.52071 2.53055 2.53604 2.54430 2.57867 2.61393 2.62924 2.64971 2.65567 2.66153 2.66743 2.67205 2.67830 2.68168 2.68854 2.70530 2.71117 2.73077 2.73267 2.74033 2.74502 2.74849 2.76400 2.77136 2.79156 2.80559 2.82282 2.82751 2.84213 2.85535 2.85733 2.86468 2.86768 2.87251 2.90014 2.91150 2.91929 2.93070 2.94188 2.95243 2.95529 2.96485 2.98666 3.03432 3.05323 3.07141 3.08932 3.11147 3.11973 3.12526 3.14392 3.15583 3.17704 3.23711 3.29064 3.32450 3.33915 3.34489 3.43343 3.48555 3.48770 3.52534 3.53197 3.53782 3.60357 3.61528 3.61674 3.64301 3.72550 3.75649 3.76636 3.77146 3.77783 3.79403 3.81280 3.84907 3.87495 3.89428 3.92382 3.94318 3.95900 3.96494 3.97648 3.98101 3.98701 4.05243 4.05813 4.10157 4.11561 4.12262 4.15652 4.28531 4.37933 4.42779 4.43604 4.65781 4.66679 4.81012 4.81766 4.88044 4.96170 5.04543 5.08156 5.08788 5.11391 5.15606 5.19563 5.30473 5.32448 5.41520 6.32347 6.35115 6.45547 6.49188 6.72127 6.81175 8.19462 17.39022 17.42636 17.55795 23.50865 23.72573 23.83883 23.85896 23.86863 23.88063 23.92802 23.95631 24.01712 24.06638 24.10901 24.16742 35.45261 35.53181 35.57947 35.65852 35.71255 49.87692 49.91515 66.79029 66.80391 189.30245 1-A. 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.983334 -0.082639 -0.175002 -0.131093 -0.095164 0.037902 -0.280135 0.173135 0.095913 -0.058395 -1.395264 -0.152282 0.111762 0.040392 0.165238 -0.138165 0.580741 -0.533594 -0.439351 0.253708 -0.382146 -0.149581 0.320855 0.166340 0.149848 0.136975 0.140443 0.168485 0.170148 0.175046 0.142547 -0.00000 -1.65564792e+00 2.31798446e+00 3.06979547e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2082 5.8917 0.7803 7.2822 -85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835 34.8050 -16.6307 -18.1743 2.8374 -10.1738 4.1835 -104.4025 38.1445 2.2719 15.0660 80.9957 19.4837 -10.2797 4.7011 7.4461 11.2221 -6780.9253 -1614.7372 -843.7547 -53.6809 -61.8242 30.7112 36.9150 -100.2268 33.7825 -1528.9625 -1491.0894 -400.7831 14.9445 22.5868 -39.2454 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) (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)|(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) 0 1-A -1485.0247177 6.0E-9 1.154E-5 26.4902084,-15.9630787,-10.5271297,-5.3172701,-2.9293294,-1.8242012 C01 [X(C12H9F2N5O2S1)] 1.7043516 1.7121884 -1.5401478 -0.000006729 -0.000057632 -0.000007597 -0.000018556 -0.000000734 0.000006820 0.000000834 0.000001134 -0.000003836 -0.000000550 0.000023284 -0.000036301 0.000015587 0.000024833 0.000041744 -0.000000489 -0.000012901 -0.000007525 0.000000898 0.000019368 0.000000837 0.000013846 0.000016516 0.000001101 0.000004286 0.000004077 0.000001999 0.000000536 -0.000002902 -0.000004662 -0.000028563 -0.000008568 0.000006845 0.000000541 0.000004424 -0.000001433 -0.000012176 -0.000005998 -0.000002672 -0.000005691 -0.000001494 0.000005133 0.000001020 0.000004638 0.000006285 0.000004431 0.000001065 -0.000001539 0.000035334 -0.000002894 -0.000007574 0.000001811 -0.000004748 0.000013270 -0.000002416 -0.000001748 0.000003556 -0.000000310 0.000001830 -0.000000670 -0.000004428 -0.000003843 -0.000001758 -0.000003361 -0.000000302 -0.000001948 0.000000420 -0.000001049 -0.000006055 0.000003362 0.000000960 -0.000000829 -0.000000849 -0.000000910 -0.000001476 -0.000000803 -0.000000094 -0.000000631 -0.000000415 -0.000000183 -0.000001041 0.000000520 0.000001335 0.000000032 0.000000974 0.000001082 -0.000000357 0.000001007 0.000001145 0.000000428 -0.000000072 0.000000310 -0.000000144 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; Gaussian 16 GINC-HAMILTON35 ALCAMI Optimization CONF4 gas EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; Optimization CONF4 gas 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 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.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 R33 1 1 1 1 2 3 6 6 6 7 7 8 9 9 10 10 13 13 14 14 15 15 16 17 18 19 19 20 20 21 21 21 22 4 5 7 11 17 18 8 12 14 13 23 11 11 12 12 15 17 18 16 24 16 21 25 19 20 22 26 22 27 28 29 30 31 1.4553 1.451 1.6995 1.8015 1.35 1.3545 1.3523 1.401 1.358 1.4066 1.014 1.3273 1.3423 1.3304 1.3411 1.3201 1.3958 1.3963 1.3638 1.0813 1.4323 1.5025 1.0815 1.3834 1.3827 1.3934 1.082 1.3936 1.082 1.0944 1.0945 1.0887 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 4 5 5 7 8 8 12 1 1 13 6 11 12 1 1 8 6 6 9 7 7 17 6 6 16 10 10 16 14 14 15 2 2 13 3 3 13 17 17 22 18 18 22 15 15 15 28 28 29 19 19 20 1 1 1 1 1 1 6 6 6 7 7 7 8 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 5 7 11 7 11 11 12 14 14 13 23 23 11 12 15 8 9 9 9 10 10 17 18 18 16 24 24 16 21 21 15 25 25 13 19 19 13 20 20 22 26 26 22 27 27 28 29 30 29 30 30 20 31 31 122.846 105.338 107.4806 109.7011 107.8478 101.6028 110.3966 127.8401 121.7616 121.5656 109.4121 115.52 100.5458 102.437 117.3842 119.7047 121.9702 118.2578 108.3616 121.7481 129.8896 122.5221 121.2821 116.1634 116.7347 116.9771 126.2882 122.6238 117.961 119.4152 119.7475 119.8893 120.3632 117.97 119.3314 122.6985 117.1325 119.688 123.1706 118.9682 118.9693 122.0607 118.5218 119.2568 122.217 110.5674 110.5226 110.0827 107.277 109.1871 109.1433 120.4595 119.7755 119.7648 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 4 5 5 11 11 4 4 5 5 7 7 12 14 8 8 14 14 8 8 12 12 1 1 23 23 6 6 12 12 11 11 15 15 12 12 7 7 18 18 7 7 17 17 6 6 24 24 10 10 21 21 10 10 10 16 16 16 2 2 13 13 3 3 13 13 17 17 26 26 18 18 27 27 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 7 7 7 7 7 7 11 11 11 11 11 11 8 8 12 12 12 12 14 14 14 14 13 13 13 13 11 11 11 11 12 12 12 12 15 15 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 21 21 21 21 21 21 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 13 23 13 23 13 23 8 9 8 9 8 9 11 11 9 10 9 10 16 24 16 24 17 18 17 18 1 9 1 8 6 10 6 9 16 21 2 19 2 19 3 20 3 20 15 25 15 25 14 25 14 25 28 29 30 28 29 30 22 26 22 26 22 27 22 27 20 31 20 31 19 31 19 31 -145.0447 -6.2268 -10.97 127.8479 102.9748 -118.2073 114.1232 -62.8417 -20.2072 162.8279 -135.5261 47.509 0.0287 -179.4986 0.178 -179.5626 179.739 -0.0016 179.5515 -0.4305 0.0726 -179.9094 -62.2993 119.851 161.1857 -16.664 -177.3193 -0.2423 177.3603 0.3532 -0.2934 179.4191 -0.0677 -179.7469 0.0652 -179.8946 0.8995 -179.008 178.852 -1.0554 -1.084 177.8215 -179.064 -0.1584 -0.074 179.9676 179.9061 -0.0524 0.0062 179.9644 179.9655 -0.0763 -121.0765 120.2925 -0.3501 58.9623 -59.6686 179.6887 -178.6551 0.8559 1.2512 -179.2378 -179.9977 -0.7507 1.1234 -179.6296 -0.2209 179.6294 -179.7161 0.1342 -0.918 179.2317 179.8585 0.0082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00164 0.00388 0.00754 0.00941 0.01160 0.01584 0.01677 0.01694 0.01742 0.01771 0.01833 0.02091 0.02137 0.02276 0.02469 0.02501 0.02543 0.02865 0.03122 0.03211 0.03452 0.04463 0.04999 0.05579 0.05685 0.10384 0.10498 0.10794 0.10893 0.11640 0.11690 0.11757 0.12019 0.12350 0.13754 0.14367 0.14382 0.15672 0.16469 0.17610 0.18157 0.18418 0.18575 0.18951 0.19311 0.19666 0.20545 0.20665 0.21095 0.22555 0.22725 0.23249 0.23675 0.25583 0.27100 0.29136 0.30981 0.33041 0.33074 0.33695 0.34774 0.35169 0.35614 0.35794 0.36284 0.36317 0.36595 0.36977 0.37130 0.37690 0.39529 0.42002 0.44003 0.45223 0.45302 0.45423 0.45938 0.47023 0.47537 0.48009 0.52156 0.52362 0.55498 0.58587 0.60468 0.62073 Angle between quadratic step and forces= 85.41 degrees. 1 2 0.00061964 0.00000044 0.00000043 0.00000001 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 R33 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 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 2.75004 2.74206 3.21155 3.40437 2.55119 2.55971 2.55552 2.64749 2.56630 2.65807 1.91619 2.50826 2.53661 2.51418 2.53435 2.49458 2.63773 2.63864 2.57719 2.04332 2.70659 2.83926 2.04375 2.61426 2.61299 2.63323 2.04475 2.63361 2.04472 2.06814 2.06822 2.05726 2.04586 2.14407 1.83849 1.87589 1.91465 1.88230 1.77330 1.92678 2.23123 2.12514 2.12172 1.90960 2.01621 1.75486 1.78786 2.04874 2.08924 2.12878 2.06399 1.89127 2.12491 2.26700 2.13841 2.11677 2.02743 2.03741 2.04164 2.20414 2.14019 2.05881 2.08419 2.08999 2.09246 2.10073 2.05897 2.08273 2.14149 2.04435 2.08895 2.14973 2.07639 2.07641 2.13036 2.06860 2.08142 2.13309 1.92977 1.92898 1.92131 1.87234 1.90568 1.90491 2.10241 2.09048 2.09029 -2.53151 -0.10868 -0.19146 2.23137 1.79725 -2.06311 1.99183 -1.09679 -0.35268 2.84188 -2.36538 0.82919 0.00050 -3.13284 0.00311 -3.13396 3.13704 -0.00003 3.13376 -0.00751 0.00127 -3.14001 -1.08733 2.09179 2.81322 -0.29084 -3.09481 -0.00423 3.09552 0.00616 -0.00512 3.13145 -0.00118 -3.13717 0.00114 -3.13975 0.01570 -3.12428 3.12156 -0.01842 -0.01892 3.10357 -3.12526 -0.00276 -0.00129 3.14103 3.13995 -0.00091 0.00011 3.14097 3.14099 -0.00133 -2.11318 2.09950 -0.00611 1.02909 -1.04141 3.13616 -3.11812 0.01494 0.02184 -3.12829 -3.14155 -0.01310 0.01961 -3.13513 -0.00386 3.13512 -3.13664 0.00234 -0.01602 3.12818 3.13912 0.00014 -0.00004 -0.00005 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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-0.00008 0.00012 -0.00005 -0.00007 -0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00000 -0.00003 0.00001 -0.00008 -0.00001 0.00002 -0.00001 -0.00015 -0.00008 -0.00008 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00008 0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00007 0.00008 0.00002 -0.00001 -0.00008 0.00006 0.00001 -0.00001 -0.00000 0.00043 -0.00000 0.00048 0.00005 0.00044 0.00001 0.00018 0.00022 0.00014 0.00017 0.00020 0.00024 -0.00004 -0.00005 0.00004 0.00000 0.00005 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00022 -0.00014 0.00024 0.00031 0.00007 0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00014 0.00003 0.00005 -0.00004 -0.00002 -0.00007 -0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00014 0.00014 0.00183 0.00184 0.00169 0.00171 0.00172 0.00158 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00008 -0.00008 0.00012 -0.00005 -0.00007 -0.00001 -0.00004 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00003 0.00005 -0.00000 -0.00003 0.00001 -0.00008 -0.00001 0.00002 -0.00001 -0.00015 -0.00008 -0.00008 0.00004 0.00001 0.00002 0.00001 0.00003 -0.00004 0.00000 -0.00000 -0.00000 -0.00008 0.00002 0.00006 0.00001 0.00003 -0.00004 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00005 -0.00005 0.00002 0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00000 0.00001 -0.00001 -0.00007 0.00008 0.00002 -0.00001 -0.00008 0.00006 0.00001 -0.00001 -0.00000 0.00043 -0.00000 0.00048 0.00005 0.00044 0.00001 0.00018 0.00022 0.00014 0.00017 0.00020 0.00024 -0.00004 -0.00005 0.00004 0.00000 0.00005 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00022 -0.00014 0.00024 0.00031 0.00007 0.00004 -0.00005 -0.00001 -0.00002 0.00003 0.00001 -0.00004 -0.00002 -0.00014 0.00003 0.00005 -0.00004 -0.00002 -0.00007 -0.00006 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 0.00002 0.00014 0.00014 0.00183 0.00184 0.00169 0.00171 0.00172 0.00158 0.00003 0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 2.74996 2.74197 3.21167 3.40432 2.55112 2.55969 2.55548 2.64751 2.56630 2.65808 1.91619 2.50828 2.53663 2.51418 2.53435 2.49457 2.63775 2.63863 2.57720 2.04332 2.70660 2.83925 2.04375 2.61426 2.61300 2.63324 2.04475 2.63361 2.04473 2.06816 2.06820 2.05727 2.04586 2.14409 1.83854 1.87589 1.91462 1.88231 1.77322 1.92678 2.23125 2.12513 2.12157 1.90953 2.01612 1.75489 1.78788 2.04876 2.08925 2.12881 2.06395 1.89127 2.12491 2.26700 2.13833 2.11680 2.02749 2.03742 2.04166 2.20410 2.14018 2.05882 2.08419 2.08999 2.09244 2.10076 2.05896 2.08278 2.14144 2.04436 2.08896 2.14970 2.07640 2.07642 2.13034 2.06859 2.08144 2.13308 1.92969 1.92907 1.92132 1.87232 1.90559 1.90497 2.10242 2.09047 2.09029 -2.53108 -0.10868 -0.19098 2.23142 1.79769 -2.06309 1.99201 -1.09658 -0.35254 2.84206 -2.36518 0.82943 0.00046 -3.13289 0.00315 -3.13396 3.13708 -0.00002 3.13376 -0.00753 0.00126 -3.14003 -1.08754 2.09165 2.81346 -0.29053 -3.09473 -0.00419 3.09547 0.00615 -0.00514 3.13148 -0.00117 -3.13721 0.00111 -3.13990 0.01573 -3.12423 3.12152 -0.01844 -0.01899 3.10352 -3.12526 -0.00275 -0.00129 3.14102 3.13996 -0.00091 0.00013 3.14099 3.14113 -0.00119 -2.11135 2.10134 -0.00442 1.03080 -1.03969 3.13774 -3.11809 0.01496 0.02185 -3.12829 -3.14154 -0.01310 0.01961 -3.13514 -0.00385 3.13511 -3.13663 0.00233 -0.01603 3.12819 3.13913 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000051 0.000006 0.003120 0.000620 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.409929e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 1982.6900448594 31 31 31 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 -0.0307761880 0.000000 3.176016 0.000000 4.034522 4.699333 0.000000 1.455259 4.580670 4.375281 0.000000 1.451033 3.131109 4.362214 2.552234 0.000000 3.802745 3.881172 7.387566 4.526828 4.255361 0.000000 1.699478 2.785297 2.744518 2.512843 2.579994 4.661982 0.000000 2.716066 3.253959 6.473277 3.599013 2.946379 1.352325 3.832166 0.000000 2.758266 3.514522 5.793658 3.237168 3.866965 2.215222 3.106881 2.291419 0.000000 5.109061 5.042180 8.055176 5.530286 6.023374 2.395558 5.426636 3.527649 2.420180 0.000000 1.801514 2.963323 5.433904 2.634054 2.636913 2.060966 2.713896 1.327313 1.342315 3.409276 0.000000 3.828955 4.024087 7.036373 4.363747 4.690116 1.400993 4.325235 2.261009 1.330447 1.341123 2.083539 0.000000 2.714670 2.353411 2.347244 3.757597 2.939949 5.382093 1.406592 4.516928 4.139728 6.269772 3.650990 5.197341 0.000000 5.085735 4.824909 8.679552 5.803515 5.350319 1.358029 5.976613 2.434391 3.502800 2.821556 3.398328 2.410397 6.590562 0.000000 6.076711 5.757068 9.208943 6.567139 6.804447 2.685550 6.538626 4.018930 3.557764 1.320075 4.291766 2.273719 7.287742 2.418615 0.000000 6.100427 5.690341 9.525121 6.718458 6.546572 2.317437 6.809930 3.615517 4.017233 2.415081 4.319587 2.709140 7.461690 1.363791 1.432267 0.000000 3.343600 1.350033 3.599600 4.656057 3.231153 5.082081 2.457224 4.308504 4.320564 6.120481 3.773134 5.092487 1.395829 6.116661 6.962097 6.990102 0.000000 3.790642 3.602033 1.354538 4.565341 3.892062 6.770359 2.442917 5.867931 5.426378 7.579765 4.977331 6.543762 1.396309 7.984584 8.638275 8.853334 2.369975 0.000000 4.645226 2.359273 4.114785 5.946320 4.292810 6.234321 3.732214 5.491289 5.650393 7.279793 5.104059 6.323307 2.438948 7.136066 8.030496 7.992726 1.383405 2.760375 0.000000 4.991381 4.119829 2.366854 5.881236 4.834352 7.702234 3.725357 6.813946 6.550507 8.562927 6.070387 7.562749 2.444251 8.823246 9.545034 9.695511 2.769961 1.382734 2.419263 0.000000 7.477680 7.045786 10.406983 7.889502 8.273387 4.187878 7.810226 5.519955 4.837299 2.420725 5.720262 3.649233 8.550142 3.784039 1.502472 2.534284 8.220330 9.862082 9.233549 10.743855 0.000000 5.330653 3.624451 3.627572 6.462927 4.987506 7.459878 4.219054 6.641493 6.636271 8.423261 6.111865 7.458653 2.812809 8.438159 9.265914 9.301799 2.392229 2.386318 1.393445 1.393649 10.452063 0.000000 2.249873 3.764973 2.387507 2.465566 3.280702 5.361790 1.014004 4.596249 3.550846 5.867547 3.373214 4.857074 2.058076 6.708678 7.065735 7.467852 3.315068 2.601206 4.481670 3.972382 8.264624 4.734274 0.000000 5.389393 5.093968 9.057488 6.169345 5.374976 2.084621 6.426940 2.680174 4.297161 3.899770 3.890488 3.366093 6.936315 1.081278 3.441159 2.185088 6.375433 8.307783 7.300487 9.074458 4.713663 8.615137 7.220800 0.000000 7.110598 6.569188 10.559601 7.737360 7.460514 3.308044 7.853914 4.534693 5.098393 3.379551 5.350258 3.789857 8.452083 2.121224 2.187926 1.081505 7.896585 9.845028 8.821414 10.634520 2.742704 10.162466 8.534559 2.543543 0.000000 5.319358 2.579158 5.196200 6.700452 4.862175 6.312439 4.585951 5.678679 6.056689 7.410791 5.510174 6.526377 3.403431 7.039024 8.008219 7.861533 2.129463 3.841984 1.082033 3.411606 9.171230 2.170983 5.412293 7.126401 8.595488 0.000000 5.851394 5.201285 2.592918 6.594498 5.697223 8.742019 4.574378 7.831971 7.504074 9.553539 7.046798 8.565304 3.409123 9.884098 10.570468 10.754814 3.851529 2.131932 3.412554 1.082022 11.750491 2.172762 4.644818 10.135468 11.703381 4.328388 0.000000 8.075616 7.225930 10.879476 8.634614 8.766277 4.681077 8.324565 6.009990 5.496390 3.149969 6.305699 4.289530 8.916710 4.115364 2.147205 2.828126 8.432014 10.224807 9.321931 10.995176 1.094411 10.576764 8.852400 4.939321 2.773070 9.140831 12.015120 0.000000 8.059963 7.894680 11.199278 8.355875 8.839116 4.679372 8.554892 6.010165 5.491669 3.145050 6.304888 4.284809 9.375447 4.117648 2.146675 2.832241 9.090063 10.703877 10.143333 11.635117 1.094453 11.372361 8.983677 4.943499 2.781804 10.088982 12.644723 1.762675 0.000000 7.577097 7.232269 10.225099 7.894742 8.518974 4.684967 7.736423 5.946148 4.836566 2.499367 5.906772 3.838500 8.518974 4.554162 2.136796 3.436313 8.302680 9.766583 9.337904 10.678253 1.088657 10.477771 8.082196 5.559184 3.796321 9.357390 11.642353 1.779341 1.778891 0.000000 6.381362 4.502162 4.508877 7.524579 5.942917 8.373687 5.301665 7.578219 7.655659 9.345889 7.127909 8.417673 3.895425 9.278056 10.132653 10.128872 3.374644 3.370116 2.147577 2.147646 11.285905 1.082622 5.799384 9.404946 10.941812 2.505543 2.508080 11.337480 12.226566 11.328305 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7928,-1.6504,.3868;.8498,1.5183,.5944;4.3313,-.9209,-1.4088;.6914,-2.9983,-.1523;1.3156,-1.3696,1.7109;-2.6591,-.1217,.8433;1.6659,-.7668,-.7731;-1.505,-.5886,1.3715;-1.4365,-.6818,-.917;-3.6393,.2394,-1.3125;-.8382,-.895,.2655;-2.6135,-.1775,-.5558;2.5639,.25,-.4014;-3.7441,.3575,1.5046;-4.7038,.7074,-.6877;-4.7908,.7815,.74;2.1564,1.4005,.2757;3.9181,.1785,-.7341;3.0331,2.4119,.6254;4.8262,1.1751,-.4271;-5.8616,1.1758,-1.5228;4.3748,2.2956,.2679;1.993,-1.3948,-1.499;-3.6956,.3667,2.5848;-5.681,1.1722,1.2139;2.6539,3.2723,1.1609;5.8608,1.0565,-.7207;-6.0821,2.2282,-1.3186;-6.7632,.6027,-1.2847;-5.632,1.057,-2.5803;5.0711,3.0822,.5296; 0.5764560 0.1451921 0.1336788 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. One-electron integral symmetry used in STVInt NBasis= 546 RedAO= T EigKep= 1.75D-06 NBF= 546 NBsUse= 545 1.00D-06 EigRej= 9.04D-07 NBFU= 545 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= 551 551 551 551 551 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.02471771634 -1485.02471771633 0.000000000013 -1485.02471772 2 1.480554694228e+03 -7.455740599896e+03 2.507501919280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414921839 LenY= 1414598647 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9631 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 760000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.60% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.99D-14 1.04D-09 XBig12= 3.01D+02 6.84D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.99D-14 1.04D-09 XBig12= 8.89D+01 1.81D+00. 93 vectors produced by pass 2 Test12= 3.99D-14 1.04D-09 XBig12= 8.06D-01 7.76D-02. 93 vectors produced by pass 3 Test12= 3.99D-14 1.04D-09 XBig12= 4.87D-03 5.88D-03. 93 vectors produced by pass 4 Test12= 3.99D-14 1.04D-09 XBig12= 1.93D-05 3.01D-04. 92 vectors produced by pass 5 Test12= 3.99D-14 1.04D-09 XBig12= 3.31D-08 1.25D-05. 60 vectors produced by pass 6 Test12= 3.99D-14 1.04D-09 XBig12= 5.20D-11 5.31D-07. 5 vectors produced by pass 7 Test12= 3.99D-14 1.04D-09 XBig12= 7.71D-14 2.14D-08. 1 vectors produced by pass 8 Test12= 3.99D-14 1.04D-09 XBig12= 1.06D-16 1.22D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 623 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 287.466 -14.769 173.460 1.314 11.616 159.757 385.152 -34.418 280.922 -3.360 34.498 289.471 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48330.700S Sat Sep 7 00:34:21 2024 -89.08495 -24.71277 -24.70919 -19.13389 -19.13327 -14.45367 -14.37516 -14.37151 -14.35066 -14.33452 -10.30156 -10.28443 -10.28371 -10.27669 -10.27614 -10.26825 -10.25082 -10.22619 -10.20571 -10.20118 -10.20036 -10.19620 -8.14597 -6.10911 -6.10806 -6.10716 -1.25188 -1.24968 -1.14336 -1.12960 -1.03046 -0.99371 -0.96657 -0.96254 -0.88502 -0.88060 -0.83303 -0.78303 -0.77805 -0.76526 -0.72559 -0.69541 -0.66325 -0.66098 -0.65831 -0.62501 -0.59042 -0.58556 -0.56650 -0.55850 -0.55109 -0.53231 -0.52775 -0.51475 -0.51361 -0.50179 -0.49519 -0.49305 -0.48400 -0.48178 -0.46575 -0.46053 -0.45900 -0.43284 -0.41828 -0.41791 -0.40863 -0.39785 -0.39259 -0.38953 -0.38469 -0.38307 -0.36822 -0.34659 -0.34012 -0.33686 -0.32658 -0.31410 -0.30357 -0.29543 -0.28261 -0.27120 -0.25544 -0.08854 -0.05521 -0.03978 -0.02859 -0.01524 -0.01179 0.00050 0.00239 0.00602 0.01630 0.02532 0.03065 0.03481 0.03952 0.04132 0.04869 0.05077 0.05144 0.05405 0.05813 0.06192 0.06521 0.07104 0.07375 0.07499 0.08100 0.08558 0.08778 0.09354 0.09441 0.09962 0.10393 0.10631 0.11173 0.11605 0.11951 0.12099 0.12396 0.12892 0.13516 0.13816 0.13911 0.14210 0.14701 0.14992 0.15321 0.15922 0.16064 0.16767 0.16896 0.17150 0.17224 0.17795 0.17864 0.18390 0.18595 0.18872 0.19069 0.19443 0.19562 0.20098 0.20275 0.20684 0.20837 0.21160 0.21619 0.21805 0.21952 0.22546 0.23079 0.23500 0.23746 0.23970 0.24241 0.24316 0.24682 0.25500 0.25737 0.25876 0.26383 0.26819 0.27676 0.27781 0.28010 0.28348 0.28554 0.29211 0.29707 0.30334 0.30521 0.31067 0.31461 0.32150 0.32293 0.33216 0.33447 0.34086 0.34377 0.35101 0.35367 0.35989 0.36143 0.36953 0.37181 0.37823 0.38116 0.38461 0.39094 0.39827 0.40048 0.40583 0.40936 0.41270 0.41774 0.42503 0.43365 0.43629 0.44111 0.44395 0.45155 0.45421 0.45941 0.46810 0.47705 0.48804 0.49665 0.49940 0.50173 0.50928 0.52233 0.52882 0.53930 0.54213 0.54588 0.55701 0.55827 0.56274 0.56969 0.57262 0.57989 0.58587 0.59710 0.59995 0.60810 0.61249 0.62709 0.62933 0.64309 0.64719 0.65570 0.65705 0.66682 0.67832 0.68184 0.69084 0.70642 0.71021 0.71334 0.71989 0.73484 0.74279 0.74820 0.75723 0.77641 0.77683 0.78519 0.78862 0.79464 0.80411 0.81952 0.82161 0.82613 0.83257 0.83426 0.85061 0.85744 0.86216 0.87616 0.88798 0.89377 0.90320 0.91380 0.91744 0.92892 0.93274 0.93998 0.95007 0.95203 0.95292 0.95956 0.96126 0.97226 0.98204 0.99070 0.99831 1.00394 1.01337 1.01769 1.02257 1.02740 1.02941 1.04665 1.05377 1.06820 1.06836 1.08737 1.09402 1.09846 1.13305 1.14338 1.15409 1.15962 1.17444 1.17609 1.18696 1.19487 1.19829 1.20145 1.21825 1.23798 1.24749 1.25785 1.25962 1.27067 1.29101 1.31504 1.34255 1.34537 1.35271 1.36548 1.38858 1.40168 1.41680 1.42772 1.43286 1.43620 1.45116 1.46009 1.47454 1.48572 1.49488 1.50212 1.50984 1.51352 1.52006 1.52772 1.53923 1.54371 1.54673 1.55954 1.57364 1.57600 1.58273 1.59760 1.60067 1.61549 1.62507 1.65115 1.65881 1.67498 1.68550 1.69700 1.70530 1.71066 1.72308 1.74077 1.74825 1.75501 1.77698 1.79005 1.80331 1.80861 1.83014 1.84183 1.84569 1.86018 1.87943 1.88576 1.89363 1.89823 1.89987 1.91834 1.93846 1.95285 1.95518 1.96091 1.96426 1.97366 1.98265 1.98797 2.01626 2.03395 2.04287 2.08158 2.08588 2.10199 2.11657 2.11838 2.13853 2.14654 2.15241 2.18236 2.19318 2.19987 2.25549 2.26768 2.27366 2.28746 2.30515 2.32047 2.32994 2.36425 2.37518 2.42604 2.43149 2.45482 2.45540 2.48862 2.49345 2.49793 2.52071 2.53055 2.53604 2.54430 2.57867 2.61393 2.62924 2.64971 2.65567 2.66153 2.66743 2.67205 2.67830 2.68168 2.68854 2.70530 2.71117 2.73077 2.73267 2.74033 2.74502 2.74849 2.76400 2.77136 2.79156 2.80559 2.82282 2.82751 2.84213 2.85535 2.85733 2.86468 2.86768 2.87251 2.90014 2.91150 2.91929 2.93070 2.94188 2.95243 2.95529 2.96485 2.98666 3.03432 3.05323 3.07141 3.08932 3.11147 3.11973 3.12526 3.14392 3.15583 3.17704 3.23711 3.29064 3.32450 3.33915 3.34489 3.43343 3.48555 3.48770 3.52534 3.53197 3.53782 3.60357 3.61528 3.61674 3.64301 3.72550 3.75649 3.76636 3.77146 3.77783 3.79403 3.81280 3.84907 3.87495 3.89428 3.92382 3.94318 3.95900 3.96494 3.97648 3.98101 3.98701 4.05243 4.05813 4.10157 4.11561 4.12262 4.15652 4.28531 4.37933 4.42779 4.43604 4.65781 4.66679 4.81012 4.81766 4.88044 4.96170 5.04543 5.08156 5.08788 5.11391 5.15606 5.19563 5.30473 5.32448 5.41520 6.32347 6.35115 6.45547 6.49188 6.72127 6.81175 8.19462 17.39022 17.42636 17.55795 23.50865 23.72573 23.83883 23.85896 23.86863 23.88063 23.92802 23.95631 24.01712 24.06638 24.10901 24.16742 35.45261 35.53181 35.57947 35.65852 35.71255 49.87692 49.91515 66.79029 66.80391 189.30245 1-A. 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.983334 -0.082639 -0.175002 -0.131093 -0.095164 0.037902 -0.280135 0.173135 0.095914 -0.058394 -1.395264 -0.152282 0.111762 0.040392 0.165238 -0.138165 0.580741 -0.533594 -0.439351 0.253708 -0.382146 -0.149581 0.320855 0.166340 0.149848 0.136975 0.140443 0.168485 0.170148 0.175046 0.142547 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S F F O O N N N N N C C C C C C C C C C C C 0.983334 -0.082639 -0.175002 -0.131093 -0.095164 0.037902 0.040719 0.173135 0.095914 -0.058394 -1.395264 -0.152282 0.111762 0.206732 0.165238 0.011683 0.580741 -0.533594 -0.302376 0.394151 0.131533 -0.007034 -0.00000 -1.65564793e+00 2.31798449e+00 3.06979778e-01 2.87466083e+02 -1.47692459e+01 1.73460038e+02 1.31430466e+00 1.16164134e+01 1.59756548e+02 -1.9928 -1.4228 -0.0019 0.0003 0.0007 1.8264 20.5568 23.6079 30.3184 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 85 86 87 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|A|A|A 20.5554 23.6076 30.3181 54.7208 74.0578 87.9291 106.4693 143.2181 155.7977 177.3715 225.9896 252.6432 257.6651 272.1295 297.6709 303.8208 335.2960 358.4204 374.5552 396.5788 420.1943 447.5357 497.0787 504.1872 513.1126 527.6398 553.9356 567.3660 584.9983 585.7791 603.8358 633.4362 649.9935 707.5175 724.3434 738.6678 781.1247 782.3695 786.8517 812.0757 824.3109 844.8628 882.7542 891.9232 946.9420 967.8595 969.2877 1002.1765 1017.0672 1045.4101 1054.6610 1080.4462 1116.4429 1144.5579 1178.3950 1205.8096 1233.6259 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7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 31.97207 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 325.04450 0.99998 -6.9E-4 0.00651 6.8E-4 1.0 0.00133 -0.00651 -0.00133 0.99998 asymmetric 1 0.02767 0.00697 0.00642 0.57646 0.14519 0.13368 555427.1 29.57 33.97 43.62 78.73 106.55 126.51 153.19 206.06 224.16 255.20 325.15 363.50 370.72 391.53 428.28 437.13 482.42 515.69 538.90 570.59 604.57 643.90 715.19 725.41 738.25 759.16 796.99 816.31 841.68 842.81 868.79 911.37 935.20 1017.96 1042.17 1062.78 1123.86 1125.66 1132.10 1168.40 1186.00 1215.57 1270.09 1283.28 1362.44 1392.53 1394.59 1441.91 1463.33 1504.11 1517.42 1554.52 1606.31 1646.76 1695.45 1734.89 1774.91 1784.42 1807.51 1859.48 1872.64 1889.84 1895.15 1926.43 1986.34 2027.40 2034.01 2070.29 2100.87 2130.70 2131.36 2172.24 2190.28 2230.07 2243.43 2350.78 2385.97 2397.99 4356.69 4430.19 4520.23 4588.23 4612.74 4612.90 4621.27 4645.09 5132.40 0.211551 0.230156 0.231100 0.162111 -1484.813167 -1484.794561 -1484.793617 -1484.862607 144.425 70.374 145.201 0.000 0.000 0.000 0.889 2.981 43.232 0.889 2.981 34.618 142.648 64.412 67.352 1 0.593 1.986 6.580 2 0.593 1.985 6.305 3 0.594 1.984 5.808 4 0.596 1.976 4.639 5 0.599 1.966 4.042 6 0.601 1.958 3.706 7 0.605 1.944 3.332 8 0.616 1.910 2.760 9 0.620 1.896 2.600 10 0.628 1.870 2.356 11 0.650 1.801 1.911 12 0.664 1.758 1.712 13 0.667 1.750 1.678 14 0.675 1.725 1.583 15 0.691 1.678 1.430 16 0.695 1.666 1.396 17 0.716 1.605 1.234 18 0.733 1.558 1.129 19 0.746 1.524 1.061 20 0.763 1.477 0.975 21 0.783 1.426 0.891 22 0.807 1.366 0.803 23 0.853 1.256 0.665 24 0.859 1.241 0.648 25 0.868 1.221 0.626 26 0.883 1.189 0.592 27 0.909 1.131 0.536 28 0.923 1.102 0.509 29 0.942 1.064 0.476 30 0.943 1.062 0.475 31 0.962 1.024 0.443 0.271872e-74 -74.565635 -171.693719 0.550799e+23 22.740993 52.363071 0.143852e-89 -89.842085 -206.869046 1 0.100771e+02 1.003338 2.310270 2 0.877314e+01 0.943155 2.171695 3 0.682891e+01 0.834352 1.921165 4 0.377597e+01 0.577028 1.328656 5 0.278331e+01 0.444562 1.023641 6 0.233914e+01 0.369056 0.849782 7 0.192509e+01 0.284451 0.654972 8 0.141852e+01 0.151834 0.349611 9 0.129927e+01 0.113699 0.261803 10 0.113339e+01 0.054380 0.125215 11 0.873054e+00 -0.058959 -0.135758 12 0.771547e+00 -0.112638 -0.259358 13 0.754676e+00 -0.122239 -0.281467 14 0.709408e+00 -0.149104 -0.343325 15 0.639717e+00 -0.194012 -0.446730 16 0.624597e+00 -0.204400 -0.470649 17 0.555432e+00 -0.255369 -0.588009 18 0.511921e+00 -0.290797 -0.669585 19 0.484549e+00 -0.314662 -0.724536 20 0.450557e+00 -0.346250 -0.797271 21 0.417814e+00 -0.379017 -0.872719 22 0.383946e+00 -0.415730 -0.957254 23 0.331494e+00 -0.479525 -1.104146 24 0.324762e+00 -0.488434 -1.124661 25 0.316559e+00 -0.499545 -1.150245 26 0.303768e+00 -0.517458 -1.191492 27 0.282233e+00 -0.549392 -1.265023 28 0.271968e+00 -0.565482 -1.302071 29 0.259177e+00 -0.586403 -1.350242 30 0.258628e+00 -0.587324 -1.352364 31 0.246309e+00 -0.608520 -1.401169 0.291435e+08 7.464542 17.187744 1 0.105895e+02 1.024877 2.359867 2 0.928738e+01 0.967893 2.228656 3 0.734719e+01 0.866121 1.994318 4 0.430893e+01 0.634369 1.460689 5 0.332786e+01 0.522166 1.202331 6 0.289198e+01 0.461195 1.061941 7 0.248896e+01 0.396018 0.911865 8 0.200406e+01 0.301910 0.695173 9 0.189216e+01 0.276957 0.637718 10 0.173878e+01 0.240245 0.553184 11 0.150609e+01 0.177852 0.409519 12 0.141939e+01 0.152103 0.350230 13 0.140528e+01 0.147764 0.340238 14 0.136791e+01 0.136056 0.313281 15 0.131193e+01 0.117912 0.271503 16 0.130008e+01 0.113969 0.262423 17 0.124733e+01 0.095982 0.221007 18 0.121559e+01 0.084786 0.195226 19 0.119627e+01 0.077828 0.179206 20 0.117305e+01 0.069318 0.159610 21 0.115159e+01 0.061298 0.141143 22 0.113041e+01 0.053235 0.122579 23 0.109991e+01 0.041356 0.095225 24 0.109621e+01 0.039895 0.091862 25 0.109179e+01 0.038137 0.087814 26 0.108504e+01 0.035447 0.081619 27 0.107416e+01 0.031067 0.071535 28 0.106918e+01 0.029051 0.066893 29 0.106318e+01 0.026607 0.061265 30 0.106293e+01 0.026504 0.061028 31 0.105738e+01 0.024229 0.055790 0.100000e+01 0.000000 0.000000 0.230339e+09 8.362368 19.255064 0.820507e+07 6.914082 15.920263 Optimization CONF4 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2082 5.8917 0.7803 7.2822 -85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835 34.8050 -16.6307 -18.1743 2.8374 -10.1738 4.1835 -104.4025 38.1445 2.2719 15.0660 80.9957 19.4837 -10.2797 4.7011 7.4461 11.2221 -6780.9254 -1614.7372 -843.7547 -53.6808 -61.8242 30.7112 36.9150 -100.2268 33.7825 -1528.9625 -1491.0894 -400.7831 14.9445 22.5868 -39.2454 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(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) 0 1-A -1485.0247177 3.801E-9 1.154E-5 0.211551 0.2301563 -1484.7945614 -1484.7936172 -1484.8626071 26.4902059,-15.9630783,-10.5271277,-5.3172693,-2.9293267,-1.8242004 C01 [X(C12H9F2N5O2S1)] 1.7043516 1.7121882 -1.540148 3.2846878 -0.2252295 0.2749583 -0.3064572 2.2285486 -0.3664433 -0.1951765 -0.0325841 1.7352001 -1.2397443 0.0271408 0.1472192 0.1197948 -0.153273 0.0536376 0.1492316 0.0488985 -0.2060813 -0.4148152 -0.0944821 0.3048606 -0.1449161 -0.2554935 0.3294348 0.4004218 0.3042564 -0.9125715 -0.978462 0.0302116 -0.038827 0.0297409 -0.8713168 0.3491158 0.0728888 0.5049415 -0.9562326 -0.9702446 -0.1014101 -0.1739008 -0.0769664 -0.77548 -0.0418636 -0.1713097 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0.0181193 0.0331664 0.0155853 0.1463902 0.0198456 0.0222812 0.0359595 0.0837699 0.0505376 -0.0356172 -0.007556 -0.0888193 -0.0086655 0.0457254 -0.0075699 0.070717 -0.0286497 -0.0561582 0.0318239 -0.035905 0.0546141 -0.0107131 0.0039776 -0.0636733 -0.0288286 0.0780471 0.0534863 0.0257337 0.0599835 -0.0280427 0.0444433 -0.0414252 -0.0125989 -0.0753144 -0.0078163 0.0210884 0.0442708 -0.0488166 0.0492479 0.1040393 0.0602091 -0.0506348 0.0636094 0.0300224 287.4201108|15.596142|158.0330116|-1.8321049|-9.3152339|175.2295465 -0.000006742 -0.000057637 -0.000007621 -0.000018561 -0.000000734 0.000006821 0.000000829 0.000001132 -0.000003832 -0.000000547 0.000023286 -0.000036297 0.000015593 0.000024838 0.000041759 -0.000000498 -0.000012906 -0.000007527 0.000000898 0.000019366 0.000000836 0.000013856 0.000016517 0.000001094 0.000004294 0.000004082 0.000002004 0.000000529 -0.000002908 -0.000004660 -0.000028558 -0.000008563 0.000006838 0.000000542 0.000004434 -0.000001419 -0.000012173 -0.000006005 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF4 gas 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 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 1982.6900448594 31 31 31 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 -0.0307761880 0.000000 3.176016 0.000000 4.034522 4.699333 0.000000 1.455259 4.580670 4.375281 0.000000 1.451033 3.131109 4.362214 2.552234 0.000000 3.802745 3.881172 7.387566 4.526828 4.255361 0.000000 1.699478 2.785297 2.744518 2.512843 2.579994 4.661982 0.000000 2.716066 3.253959 6.473277 3.599013 2.946379 1.352325 3.832166 0.000000 2.758266 3.514522 5.793658 3.237168 3.866965 2.215222 3.106881 2.291419 0.000000 5.109061 5.042180 8.055176 5.530286 6.023374 2.395558 5.426636 3.527649 2.420180 0.000000 1.801514 2.963323 5.433904 2.634054 2.636913 2.060966 2.713896 1.327313 1.342315 3.409276 0.000000 3.828955 4.024087 7.036373 4.363747 4.690116 1.400993 4.325235 2.261009 1.330447 1.341123 2.083539 0.000000 2.714670 2.353411 2.347244 3.757597 2.939949 5.382093 1.406592 4.516928 4.139728 6.269772 3.650990 5.197341 0.000000 5.085735 4.824909 8.679552 5.803515 5.350319 1.358029 5.976613 2.434391 3.502800 2.821556 3.398328 2.410397 6.590562 0.000000 6.076711 5.757068 9.208943 6.567139 6.804447 2.685550 6.538626 4.018930 3.557764 1.320075 4.291766 2.273719 7.287742 2.418615 0.000000 6.100427 5.690341 9.525121 6.718458 6.546572 2.317437 6.809930 3.615517 4.017233 2.415081 4.319587 2.709140 7.461690 1.363791 1.432267 0.000000 3.343600 1.350033 3.599600 4.656057 3.231153 5.082081 2.457224 4.308504 4.320564 6.120481 3.773134 5.092487 1.395829 6.116661 6.962097 6.990102 0.000000 3.790642 3.602033 1.354538 4.565341 3.892062 6.770359 2.442917 5.867931 5.426378 7.579765 4.977331 6.543762 1.396309 7.984584 8.638275 8.853334 2.369975 0.000000 4.645226 2.359273 4.114785 5.946320 4.292810 6.234321 3.732214 5.491289 5.650393 7.279793 5.104059 6.323307 2.438948 7.136066 8.030496 7.992726 1.383405 2.760375 0.000000 4.991381 4.119829 2.366854 5.881236 4.834352 7.702234 3.725357 6.813946 6.550507 8.562927 6.070387 7.562749 2.444251 8.823246 9.545034 9.695511 2.769961 1.382734 2.419263 0.000000 7.477680 7.045786 10.406983 7.889502 8.273387 4.187878 7.810226 5.519955 4.837299 2.420725 5.720262 3.649233 8.550142 3.784039 1.502472 2.534284 8.220330 9.862082 9.233549 10.743855 0.000000 5.330653 3.624451 3.627572 6.462927 4.987506 7.459878 4.219054 6.641493 6.636271 8.423261 6.111865 7.458653 2.812809 8.438159 9.265914 9.301799 2.392229 2.386318 1.393445 1.393649 10.452063 0.000000 2.249873 3.764973 2.387507 2.465566 3.280702 5.361790 1.014004 4.596249 3.550846 5.867547 3.373214 4.857074 2.058076 6.708678 7.065735 7.467852 3.315068 2.601206 4.481670 3.972382 8.264624 4.734274 0.000000 5.389393 5.093968 9.057488 6.169345 5.374976 2.084621 6.426940 2.680174 4.297161 3.899770 3.890488 3.366093 6.936315 1.081278 3.441159 2.185088 6.375433 8.307783 7.300487 9.074458 4.713663 8.615137 7.220800 0.000000 7.110598 6.569188 10.559601 7.737360 7.460514 3.308044 7.853914 4.534693 5.098393 3.379551 5.350258 3.789857 8.452083 2.121224 2.187926 1.081505 7.896585 9.845028 8.821414 10.634520 2.742704 10.162466 8.534559 2.543543 0.000000 5.319358 2.579158 5.196200 6.700452 4.862175 6.312439 4.585951 5.678679 6.056689 7.410791 5.510174 6.526377 3.403431 7.039024 8.008219 7.861533 2.129463 3.841984 1.082033 3.411606 9.171230 2.170983 5.412293 7.126401 8.595488 0.000000 5.851394 5.201285 2.592918 6.594498 5.697223 8.742019 4.574378 7.831971 7.504074 9.553539 7.046798 8.565304 3.409123 9.884098 10.570468 10.754814 3.851529 2.131932 3.412554 1.082022 11.750491 2.172762 4.644818 10.135468 11.703381 4.328388 0.000000 8.075616 7.225930 10.879476 8.634614 8.766277 4.681077 8.324565 6.009990 5.496390 3.149969 6.305699 4.289530 8.916710 4.115364 2.147205 2.828126 8.432014 10.224807 9.321931 10.995176 1.094411 10.576764 8.852400 4.939321 2.773070 9.140831 12.015120 0.000000 8.059963 7.894680 11.199278 8.355875 8.839116 4.679372 8.554892 6.010165 5.491669 3.145050 6.304888 4.284809 9.375447 4.117648 2.146675 2.832241 9.090063 10.703877 10.143333 11.635117 1.094453 11.372361 8.983677 4.943499 2.781804 10.088982 12.644723 1.762675 0.000000 7.577097 7.232269 10.225099 7.894742 8.518974 4.684967 7.736423 5.946148 4.836566 2.499367 5.906772 3.838500 8.518974 4.554162 2.136796 3.436313 8.302680 9.766583 9.337904 10.678253 1.088657 10.477771 8.082196 5.559184 3.796321 9.357390 11.642353 1.779341 1.778891 0.000000 6.381362 4.502162 4.508877 7.524579 5.942917 8.373687 5.301665 7.578219 7.655659 9.345889 7.127909 8.417673 3.895425 9.278056 10.132653 10.128872 3.374644 3.370116 2.147577 2.147646 11.285905 1.082622 5.799384 9.404946 10.941812 2.505543 2.508080 11.337480 12.226566 11.328305 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7928,-1.6504,.3868;.8498,1.5183,.5944;4.3313,-.9209,-1.4088;.6914,-2.9983,-.1523;1.3156,-1.3696,1.7109;-2.6591,-.1217,.8433;1.6659,-.7668,-.7731;-1.505,-.5886,1.3715;-1.4365,-.6818,-.917;-3.6393,.2394,-1.3125;-.8382,-.895,.2655;-2.6135,-.1775,-.5558;2.5639,.25,-.4014;-3.7441,.3575,1.5046;-4.7038,.7074,-.6877;-4.7908,.7815,.74;2.1564,1.4005,.2757;3.9181,.1785,-.7341;3.0331,2.4119,.6254;4.8262,1.1751,-.4271;-5.8616,1.1758,-1.5228;4.3748,2.2956,.2679;1.993,-1.3948,-1.499;-3.6956,.3667,2.5848;-5.681,1.1722,1.2139;2.6539,3.2723,1.1609;5.8608,1.0565,-.7207;-6.0821,2.2282,-1.3186;-6.7632,.6027,-1.2847;-5.632,1.057,-2.5803;5.0711,3.0822,.5296; 0.5764560 0.1451921 0.1336788 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. One-electron integral symmetry used in STVInt NBasis= 546 RedAO= T EigKep= 1.75D-06 NBF= 546 NBsUse= 545 1.00D-06 EigRej= 9.04D-07 NBFU= 545 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= 551 551 551 551 551 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.02471771652 -1485.02471771636 0.000000000155 -1485.02471772 2 1.480554694280e+03 -7.455740600996e+03 2.507501920329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414921839 LenY= 1414598647 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. PT602.400S Sat Sep 7 00:35:38 2024 -89.08495 -24.71277 -24.70919 -19.13389 -19.13327 -14.45367 -14.37516 -14.37151 -14.35066 -14.33452 -10.30156 -10.28443 -10.28371 -10.27669 -10.27614 -10.26825 -10.25082 -10.22619 -10.20571 -10.20118 -10.20036 -10.19620 -8.14597 -6.10911 -6.10806 -6.10716 -1.25188 -1.24968 -1.14336 -1.12960 -1.03046 -0.99371 -0.96657 -0.96254 -0.88502 -0.88060 -0.83303 -0.78303 -0.77805 -0.76526 -0.72559 -0.69541 -0.66325 -0.66098 -0.65831 -0.62501 -0.59042 -0.58556 -0.56650 -0.55850 -0.55109 -0.53231 -0.52775 -0.51475 -0.51361 -0.50179 -0.49519 -0.49305 -0.48400 -0.48178 -0.46575 -0.46053 -0.45900 -0.43284 -0.41828 -0.41791 -0.40863 -0.39785 -0.39259 -0.38953 -0.38469 -0.38307 -0.36822 -0.34659 -0.34012 -0.33686 -0.32658 -0.31410 -0.30357 -0.29543 -0.28261 -0.27120 -0.25544 -0.08854 -0.05521 -0.03978 -0.02859 -0.01524 -0.01179 0.00050 0.00239 0.00602 0.01630 0.02532 0.03065 0.03481 0.03952 0.04132 0.04869 0.05077 0.05144 0.05405 0.05813 0.06192 0.06521 0.07104 0.07375 0.07499 0.08100 0.08558 0.08778 0.09354 0.09441 0.09962 0.10393 0.10631 0.11173 0.11605 0.11951 0.12099 0.12396 0.12892 0.13516 0.13816 0.13911 0.14210 0.14701 0.14992 0.15321 0.15922 0.16064 0.16767 0.16896 0.17150 0.17224 0.17795 0.17864 0.18390 0.18595 0.18872 0.19069 0.19443 0.19562 0.20098 0.20275 0.20684 0.20837 0.21160 0.21619 0.21805 0.21952 0.22546 0.23079 0.23500 0.23746 0.23970 0.24241 0.24316 0.24682 0.25500 0.25737 0.25876 0.26383 0.26819 0.27676 0.27781 0.28010 0.28348 0.28554 0.29211 0.29707 0.30334 0.30521 0.31067 0.31461 0.32150 0.32293 0.33216 0.33447 0.34086 0.34377 0.35101 0.35367 0.35989 0.36143 0.36953 0.37181 0.37823 0.38116 0.38461 0.39094 0.39827 0.40048 0.40583 0.40936 0.41270 0.41774 0.42503 0.43365 0.43629 0.44111 0.44395 0.45155 0.45421 0.45941 0.46810 0.47705 0.48804 0.49665 0.49940 0.50173 0.50928 0.52233 0.52882 0.53930 0.54213 0.54588 0.55701 0.55827 0.56274 0.56969 0.57262 0.57989 0.58587 0.59710 0.59995 0.60810 0.61249 0.62709 0.62933 0.64309 0.64719 0.65570 0.65705 0.66682 0.67832 0.68184 0.69084 0.70642 0.71021 0.71334 0.71989 0.73484 0.74279 0.74820 0.75723 0.77641 0.77683 0.78519 0.78862 0.79464 0.80411 0.81952 0.82161 0.82613 0.83257 0.83426 0.85061 0.85744 0.86216 0.87616 0.88798 0.89377 0.90320 0.91380 0.91744 0.92892 0.93274 0.93998 0.95007 0.95203 0.95292 0.95956 0.96126 0.97226 0.98204 0.99070 0.99831 1.00394 1.01337 1.01769 1.02257 1.02740 1.02941 1.04665 1.05377 1.06820 1.06836 1.08737 1.09402 1.09846 1.13305 1.14338 1.15409 1.15962 1.17444 1.17609 1.18696 1.19487 1.19829 1.20145 1.21825 1.23798 1.24749 1.25785 1.25962 1.27067 1.29101 1.31504 1.34255 1.34537 1.35271 1.36548 1.38858 1.40168 1.41680 1.42772 1.43286 1.43620 1.45116 1.46009 1.47454 1.48572 1.49488 1.50212 1.50984 1.51352 1.52006 1.52772 1.53923 1.54371 1.54673 1.55954 1.57364 1.57600 1.58273 1.59760 1.60067 1.61549 1.62507 1.65115 1.65881 1.67498 1.68550 1.69700 1.70530 1.71066 1.72308 1.74077 1.74825 1.75501 1.77698 1.79005 1.80331 1.80861 1.83014 1.84183 1.84569 1.86018 1.87943 1.88576 1.89363 1.89823 1.89987 1.91834 1.93846 1.95285 1.95518 1.96091 1.96426 1.97366 1.98265 1.98797 2.01626 2.03395 2.04287 2.08158 2.08588 2.10199 2.11657 2.11838 2.13853 2.14654 2.15241 2.18236 2.19318 2.19987 2.25549 2.26768 2.27366 2.28746 2.30515 2.32047 2.32994 2.36425 2.37518 2.42604 2.43149 2.45482 2.45540 2.48862 2.49345 2.49793 2.52071 2.53055 2.53604 2.54430 2.57867 2.61393 2.62924 2.64971 2.65567 2.66153 2.66743 2.67205 2.67830 2.68168 2.68854 2.70530 2.71117 2.73077 2.73267 2.74033 2.74502 2.74849 2.76400 2.77136 2.79156 2.80559 2.82282 2.82751 2.84213 2.85535 2.85733 2.86468 2.86768 2.87251 2.90014 2.91150 2.91929 2.93070 2.94188 2.95243 2.95529 2.96485 2.98666 3.03432 3.05323 3.07141 3.08932 3.11147 3.11973 3.12526 3.14392 3.15583 3.17704 3.23711 3.29064 3.32450 3.33915 3.34489 3.43343 3.48555 3.48770 3.52534 3.53197 3.53782 3.60357 3.61528 3.61674 3.64301 3.72550 3.75649 3.76636 3.77146 3.77783 3.79403 3.81280 3.84907 3.87495 3.89428 3.92382 3.94318 3.95900 3.96494 3.97648 3.98101 3.98701 4.05243 4.05813 4.10157 4.11561 4.12262 4.15652 4.28531 4.37933 4.42779 4.43604 4.65781 4.66679 4.81012 4.81766 4.88044 4.96170 5.04543 5.08156 5.08788 5.11391 5.15606 5.19563 5.30473 5.32448 5.41520 6.32347 6.35115 6.45547 6.49188 6.72127 6.81175 8.19462 17.39022 17.42636 17.55795 23.50865 23.72573 23.83883 23.85896 23.86863 23.88063 23.92802 23.95631 24.01712 24.06638 24.10901 24.16742 35.45261 35.53181 35.57947 35.65852 35.71255 49.87692 49.91515 66.79029 66.80391 189.30245 1-A. 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.983334 -0.082639 -0.175002 -0.131093 -0.095164 0.037902 -0.280135 0.173135 0.095914 -0.058394 -1.395264 -0.152282 0.111762 0.040392 0.165238 -0.138165 0.580741 -0.533594 -0.439351 0.253708 -0.382146 -0.149581 0.320855 0.166340 0.149848 0.136975 0.140443 0.168485 0.170148 0.175046 0.142547 -0.00000 -4.2082 5.8917 0.7803 7.2822 -85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835 34.8050 -16.6307 -18.1743 2.8374 -10.1738 4.1835 -104.4025 38.1445 2.2719 15.0660 80.9957 19.4837 -10.2797 4.7011 7.4461 11.2221 -6780.9255 -1614.7372 -843.7547 -53.6808 -61.8242 30.7112 36.9150 -100.2267 33.7825 -1528.9625 -1491.0894 -400.7831 14.9445 22.5868 -39.2454 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-HAMILTON35 ALCAMI 2024-09-07T00:00:00.000 0 Wavefunction CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0247177 RMSD=1.519e-09 Dipole=1.7043516,1.7121883,-1.540148 Quadrupole=26.4902051,-15.9630777,-10.5271274,-5.3172695,-2.9293267,-1.8242002 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.7417790481 -1.3252459731 0.6983563831 0 -0.7398214471 1.0975894275 -1.3551637978 0 -4.3577317487 0.261811063 1.5251016712 0 -0.6891201491 -2.0864350725 1.937548674 0 -1.1903987645 -1.8965669119 -0.5577607831 0 2.7519868114 -0.3024858245 -0.4009301888 0 -1.6607320403 0.0580611196 1.0592062651 0 1.6201682609 -1.0136480714 -0.6059148549 0 1.4308295816 0.2706246979 1.2823099932 0 3.6236754496 1.2878522093 1.1642159249 0 0.8918903952 -0.6150366153 0.4296918381 0 2.6325998547 0.4834878208 0.7526613726 0 -2.5226297426 0.6375483097 0.1106129762 0 3.8771988269 -0.2899406445 -1.1611817704 0 4.7263428021 1.312694649 0.4388845608 0 4.8888316398 0.5252057293 -0.7463776193 0 -2.0628980537 1.1676396074 -1.0960305456 0 -3.8932896537 0.7523272801 0.3510227677 0 -2.904702126 1.756299723 -2.0226669855 0 -4.768876104 1.3538020325 -0.534149384 0 5.8459570746 2.207585108 0.8895024476 0 -4.2649112383 1.8499866593 -1.7350148381 0 -2.0347938233 -0.0213731356 1.9983404536 0 3.8853149625 -0.9256023493 -2.0358419854 0 5.8083617907 0.574338765 -1.3135672678 0 -2.4850721181 2.1367352896 -2.9446075879 0 -5.8191168742 1.4135070847 -0.2807706709 0 6.0926582185 2.9363601821 0.1111956933 0 6.7498841435 1.6223643429 1.0851018167 0 5.5596854845 2.7363889406 1.7970203609 0 -4.9345782084 2.3135982778 -2.4482332787 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF4 gas 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 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 568 A 546 A 546 878 568 83 83 1982.6900448594 31 31 31 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 -0.0307761880 0.000000 3.176016 0.000000 4.034522 4.699333 0.000000 1.455259 4.580670 4.375281 0.000000 1.451033 3.131109 4.362214 2.552234 0.000000 3.802745 3.881172 7.387566 4.526828 4.255361 0.000000 1.699478 2.785297 2.744518 2.512843 2.579994 4.661982 0.000000 2.716066 3.253959 6.473277 3.599013 2.946379 1.352325 3.832166 0.000000 2.758266 3.514522 5.793658 3.237168 3.866965 2.215222 3.106881 2.291419 0.000000 5.109061 5.042180 8.055176 5.530286 6.023374 2.395558 5.426636 3.527649 2.420180 0.000000 1.801514 2.963323 5.433904 2.634054 2.636913 2.060966 2.713896 1.327313 1.342315 3.409276 0.000000 3.828955 4.024087 7.036373 4.363747 4.690116 1.400993 4.325235 2.261009 1.330447 1.341123 2.083539 0.000000 2.714670 2.353411 2.347244 3.757597 2.939949 5.382093 1.406592 4.516928 4.139728 6.269772 3.650990 5.197341 0.000000 5.085735 4.824909 8.679552 5.803515 5.350319 1.358029 5.976613 2.434391 3.502800 2.821556 3.398328 2.410397 6.590562 0.000000 6.076711 5.757068 9.208943 6.567139 6.804447 2.685550 6.538626 4.018930 3.557764 1.320075 4.291766 2.273719 7.287742 2.418615 0.000000 6.100427 5.690341 9.525121 6.718458 6.546572 2.317437 6.809930 3.615517 4.017233 2.415081 4.319587 2.709140 7.461690 1.363791 1.432267 0.000000 3.343600 1.350033 3.599600 4.656057 3.231153 5.082081 2.457224 4.308504 4.320564 6.120481 3.773134 5.092487 1.395829 6.116661 6.962097 6.990102 0.000000 3.790642 3.602033 1.354538 4.565341 3.892062 6.770359 2.442917 5.867931 5.426378 7.579765 4.977331 6.543762 1.396309 7.984584 8.638275 8.853334 2.369975 0.000000 4.645226 2.359273 4.114785 5.946320 4.292810 6.234321 3.732214 5.491289 5.650393 7.279793 5.104059 6.323307 2.438948 7.136066 8.030496 7.992726 1.383405 2.760375 0.000000 4.991381 4.119829 2.366854 5.881236 4.834352 7.702234 3.725357 6.813946 6.550507 8.562927 6.070387 7.562749 2.444251 8.823246 9.545034 9.695511 2.769961 1.382734 2.419263 0.000000 7.477680 7.045786 10.406983 7.889502 8.273387 4.187878 7.810226 5.519955 4.837299 2.420725 5.720262 3.649233 8.550142 3.784039 1.502472 2.534284 8.220330 9.862082 9.233549 10.743855 0.000000 5.330653 3.624451 3.627572 6.462927 4.987506 7.459878 4.219054 6.641493 6.636271 8.423261 6.111865 7.458653 2.812809 8.438159 9.265914 9.301799 2.392229 2.386318 1.393445 1.393649 10.452063 0.000000 2.249873 3.764973 2.387507 2.465566 3.280702 5.361790 1.014004 4.596249 3.550846 5.867547 3.373214 4.857074 2.058076 6.708678 7.065735 7.467852 3.315068 2.601206 4.481670 3.972382 8.264624 4.734274 0.000000 5.389393 5.093968 9.057488 6.169345 5.374976 2.084621 6.426940 2.680174 4.297161 3.899770 3.890488 3.366093 6.936315 1.081278 3.441159 2.185088 6.375433 8.307783 7.300487 9.074458 4.713663 8.615137 7.220800 0.000000 7.110598 6.569188 10.559601 7.737360 7.460514 3.308044 7.853914 4.534693 5.098393 3.379551 5.350258 3.789857 8.452083 2.121224 2.187926 1.081505 7.896585 9.845028 8.821414 10.634520 2.742704 10.162466 8.534559 2.543543 0.000000 5.319358 2.579158 5.196200 6.700452 4.862175 6.312439 4.585951 5.678679 6.056689 7.410791 5.510174 6.526377 3.403431 7.039024 8.008219 7.861533 2.129463 3.841984 1.082033 3.411606 9.171230 2.170983 5.412293 7.126401 8.595488 0.000000 5.851394 5.201285 2.592918 6.594498 5.697223 8.742019 4.574378 7.831971 7.504074 9.553539 7.046798 8.565304 3.409123 9.884098 10.570468 10.754814 3.851529 2.131932 3.412554 1.082022 11.750491 2.172762 4.644818 10.135468 11.703381 4.328388 0.000000 8.075616 7.225930 10.879476 8.634614 8.766277 4.681077 8.324565 6.009990 5.496390 3.149969 6.305699 4.289530 8.916710 4.115364 2.147205 2.828126 8.432014 10.224807 9.321931 10.995176 1.094411 10.576764 8.852400 4.939321 2.773070 9.140831 12.015120 0.000000 8.059963 7.894680 11.199278 8.355875 8.839116 4.679372 8.554892 6.010165 5.491669 3.145050 6.304888 4.284809 9.375447 4.117648 2.146675 2.832241 9.090063 10.703877 10.143333 11.635117 1.094453 11.372361 8.983677 4.943499 2.781804 10.088982 12.644723 1.762675 0.000000 7.577097 7.232269 10.225099 7.894742 8.518974 4.684967 7.736423 5.946148 4.836566 2.499367 5.906772 3.838500 8.518974 4.554162 2.136796 3.436313 8.302680 9.766583 9.337904 10.678253 1.088657 10.477771 8.082196 5.559184 3.796321 9.357390 11.642353 1.779341 1.778891 0.000000 6.381362 4.502162 4.508877 7.524579 5.942917 8.373687 5.301665 7.578219 7.655659 9.345889 7.127909 8.417673 3.895425 9.278056 10.132653 10.128872 3.374644 3.370116 2.147577 2.147646 11.285905 1.082622 5.799384 9.404946 10.941812 2.505543 2.508080 11.337480 12.226566 11.328305 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7928,-1.6504,.3868;.8498,1.5183,.5944;4.3313,-.9209,-1.4088;.6914,-2.9983,-.1523;1.3156,-1.3696,1.7109;-2.6591,-.1217,.8433;1.6659,-.7668,-.7731;-1.505,-.5886,1.3715;-1.4365,-.6818,-.917;-3.6393,.2394,-1.3125;-.8382,-.895,.2655;-2.6135,-.1775,-.5558;2.5639,.25,-.4014;-3.7441,.3575,1.5046;-4.7038,.7074,-.6877;-4.7908,.7815,.74;2.1564,1.4005,.2757;3.9181,.1785,-.7341;3.0331,2.4119,.6254;4.8262,1.1751,-.4271;-5.8616,1.1758,-1.5228;4.3748,2.2956,.2679;1.993,-1.3948,-1.499;-3.6956,.3667,2.5848;-5.681,1.1722,1.2139;2.6539,3.2723,1.1609;5.8608,1.0565,-.7207;-6.0821,2.2282,-1.3186;-6.7632,.6027,-1.2847;-5.632,1.057,-2.5803;5.0711,3.0822,.5296; 0.5764560 0.1451921 0.1336788 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. One-electron integral symmetry used in STVInt NBasis= 546 RedAO= T EigKep= 1.75D-06 NBF= 546 NBsUse= 545 1.00D-06 EigRej= 9.04D-07 NBFU= 545 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= 551 551 551 551 551 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.02471771652 -1485.02471772 1 1.480554694332e+03 -7.455740601494e+03 2.507501920774e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414921839 LenY= 1414598647 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. 1 Singlet-A 4.0663 304.90 0.0050 0.000 83 84 0.70381 -1484.87528287 2 Singlet-A 4.5530 272.31 0.0112 0.000 81 84 -0.19060 82 84 0.67146 3 Singlet-A 4.5990 269.59 0.0021 0.000 79 84 0.69432 4 Singlet-A 4.6222 268.24 0.0464 0.000 80 85 0.12138 81 84 0.64202 82 84 0.20332 5 Singlet-A 4.8933 253.38 0.0099 0.000 80 84 -0.34513 81 84 -0.13607 81 85 0.18065 83 85 0.56379 6 Singlet-A 4.9424 250.86 0.0757 0.000 80 84 0.49753 81 85 -0.26978 83 85 0.40473 7 Singlet-A 5.1007 243.07 0.0002 0.000 82 86 0.46647 83 87 0.52347 8 Singlet-A 5.1935 238.73 0.0004 0.000 78 84 0.69469 9 Singlet-A 5.4074 229.29 0.2455 0.000 82 85 0.25339 82 87 -0.16827 83 86 0.61764 10 Singlet-A 5.4263 228.49 0.0461 0.000 82 85 0.65535 83 86 -0.24241 PT25764S Sat Sep 7 01:29:38 2024 -89.08495 -24.71277 -24.70919 -19.13389 -19.13327 -14.45367 -14.37516 -14.37151 -14.35066 -14.33452 -10.30156 -10.28443 -10.28371 -10.27669 -10.27614 -10.26825 -10.25082 -10.22619 -10.20571 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0.87616 0.88798 0.89377 0.90320 0.91380 0.91744 0.92892 0.93274 0.93998 0.95007 0.95203 0.95292 0.95956 0.96126 0.97226 0.98204 0.99070 0.99831 1.00394 1.01337 1.01769 1.02257 1.02740 1.02941 1.04665 1.05377 1.06820 1.06836 1.08737 1.09402 1.09846 1.13305 1.14338 1.15409 1.15962 1.17444 1.17609 1.18696 1.19487 1.19829 1.20145 1.21825 1.23798 1.24749 1.25785 1.25962 1.27067 1.29101 1.31504 1.34255 1.34537 1.35271 1.36548 1.38858 1.40168 1.41680 1.42772 1.43286 1.43620 1.45116 1.46009 1.47454 1.48572 1.49488 1.50212 1.50984 1.51352 1.52006 1.52772 1.53923 1.54371 1.54673 1.55954 1.57364 1.57600 1.58273 1.59760 1.60067 1.61549 1.62507 1.65115 1.65881 1.67498 1.68550 1.69700 1.70530 1.71066 1.72308 1.74077 1.74825 1.75501 1.77698 1.79005 1.80331 1.80861 1.83014 1.84183 1.84569 1.86018 1.87943 1.88576 1.89363 1.89823 1.89987 1.91834 1.93846 1.95285 1.95518 1.96091 1.96426 1.97366 1.98265 1.98797 2.01626 2.03395 2.04287 2.08158 2.08588 2.10199 2.11657 2.11838 2.13853 2.14654 2.15241 2.18236 2.19318 2.19987 2.25549 2.26768 2.27366 2.28746 2.30515 2.32047 2.32994 2.36425 2.37518 2.42604 2.43149 2.45482 2.45540 2.48862 2.49345 2.49793 2.52071 2.53055 2.53604 2.54430 2.57867 2.61393 2.62924 2.64971 2.65567 2.66153 2.66743 2.67205 2.67830 2.68168 2.68854 2.70530 2.71117 2.73077 2.73267 2.74033 2.74502 2.74849 2.76400 2.77136 2.79156 2.80559 2.82282 2.82751 2.84213 2.85535 2.85733 2.86468 2.86768 2.87251 2.90014 2.91150 2.91929 2.93070 2.94188 2.95243 2.95529 2.96485 2.98666 3.03432 3.05323 3.07141 3.08932 3.11147 3.11973 3.12526 3.14392 3.15583 3.17704 3.23711 3.29064 3.32450 3.33915 3.34489 3.43343 3.48555 3.48770 3.52534 3.53197 3.53782 3.60357 3.61528 3.61674 3.64301 3.72550 3.75649 3.76636 3.77146 3.77783 3.79403 3.81280 3.84907 3.87495 3.89428 3.92382 3.94318 3.95900 3.96494 3.97648 3.98101 3.98701 4.05243 4.05813 4.10157 4.11561 4.12262 4.15652 4.28531 4.37933 4.42779 4.43604 4.65781 4.66679 4.81012 4.81766 4.88044 4.96170 5.04543 5.08156 5.08788 5.11391 5.15606 5.19563 5.30473 5.32448 5.41520 6.32347 6.35115 6.45547 6.49188 6.72127 6.81175 8.19462 17.39022 17.42636 17.55795 23.50865 23.72573 23.83883 23.85896 23.86863 23.88063 23.92802 23.95631 24.01712 24.06638 24.10901 24.16742 35.45261 35.53181 35.57947 35.65852 35.71255 49.87692 49.91515 66.79029 66.80391 189.30245 1-A. 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 0.983334 -0.082639 -0.175002 -0.131093 -0.095164 0.037902 -0.280135 0.173135 0.095914 -0.058394 -1.395264 -0.152282 0.111762 0.040392 0.165238 -0.138165 0.580741 -0.533594 -0.439351 0.253708 -0.382146 -0.149581 0.320855 0.166340 0.149848 0.136975 0.140443 0.168485 0.170148 0.175046 0.142547 -0.00000 -4.2082 5.8917 0.7803 7.2822 -85.0034 -136.4390 -137.9826 2.8374 -10.1738 4.1835 34.8050 -16.6307 -18.1743 2.8374 -10.1738 4.1835 -104.4025 38.1445 2.2719 15.0660 80.9957 19.4837 -10.2797 4.7011 7.4461 11.2221 -6780.9256 -1614.7372 -843.7547 -53.6808 -61.8242 30.7112 36.9150 -100.2267 33.7825 -1528.9625 -1491.0894 -400.7831 14.9445 22.5868 -39.2454 (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)|(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)|(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)|(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)|(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)|(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)|(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) GINC-HAMILTON35 ALCAMI 2024-09-07T00:00:00.000 0 Electronic spectrum CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.0247177 RMSD=3.082e-09 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.7417790481 -1.3252459731 0.6983563831 0 -0.7398214471 1.0975894275 -1.3551637978 0 -4.3577317487 0.261811063 1.5251016712 0 -0.6891201491 -2.0864350725 1.937548674 0 -1.1903987645 -1.8965669119 -0.5577607831 0 2.7519868114 -0.3024858245 -0.4009301888 0 -1.6607320403 0.0580611196 1.0592062651 0 1.6201682609 -1.0136480714 -0.6059148549 0 1.4308295816 0.2706246979 1.2823099932 0 3.6236754496 1.2878522093 1.1642159249 0 0.8918903952 -0.6150366153 0.4296918381 0 2.6325998547 0.4834878208 0.7526613726 0 -2.5226297426 0.6375483097 0.1106129762 0 3.8771988269 -0.2899406445 -1.1611817704 0 4.7263428021 1.312694649 0.4388845608 0 4.8888316398 0.5252057293 -0.7463776193 0 -2.0628980537 1.1676396074 -1.0960305456 0 -3.8932896537 0.7523272801 0.3510227677 0 -2.904702126 1.756299723 -2.0226669855 0 -4.768876104 1.3538020325 -0.534149384 0 5.8459570746 2.207585108 0.8895024476 0 -4.2649112383 1.8499866593 -1.7350148381 0 -2.0347938233 -0.0213731356 1.9983404536 0 3.8853149625 -0.9256023493 -2.0358419854 0 5.8083617907 0.574338765 -1.3135672678 0 -2.4850721181 2.1367352896 -2.9446075879 0 -5.8191168742 1.4135070847 -0.2807706709 0 6.0926582185 2.9363601821 0.1111956933 0 6.7498841435 1.6223643429 1.0851018167 0 5.5596854845 2.7363889406 1.7970203609 0 -4.9345782084 2.3135982778 -2.4482332787 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C12H9F2N5O2S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7418,-1.3252,.6984;-.7398,1.0976,-1.3552;-4.3577,.2618,1.5251;-.6891,-2.0864,1.9375;-1.1904,-1.8966,-.5578;2.752,-.3025,-.4009;-1.6607,.0581,1.0592;1.6202,-1.0136,-.6059;1.4308,.2706,1.2823;3.6237,1.2879,1.1642;.8919,-.615,.4297;2.6326,.4835,.7527;-2.5226,.6375,.1106;3.8772,-.2899,-1.1612;4.7263,1.3127,.4389;4.8888,.5252,-.7464;-2.0629,1.1676,-1.096;-3.8933,.7523,.351;-2.9047,1.7563,-2.0227;-4.7689,1.3538,-.5341;5.846,2.2076,.8895;-4.2649,1.85,-1.735;-2.0348,-.0214,1.9983;3.8853,-.9256,-2.0358;5.8084,.5743,-1.3136;-2.4851,2.1367,-2.9446;-5.8191,1.4135,-.2808;6.0927,2.9364,.1112;6.7499,1.6224,1.0851;5.5597,2.7364,1.797;-4.9346,2.3136,-2.4482; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF4 gas 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 31 32 19 19 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 13.6000000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 947 A 947 1389 1079 83 83 1982.6900448594 31 31 31 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 -0.0307761880 0.000000 3.176016 0.000000 4.034522 4.699333 0.000000 1.455259 4.580670 4.375281 0.000000 1.451033 3.131109 4.362214 2.552234 0.000000 3.802745 3.881172 7.387566 4.526828 4.255361 0.000000 1.699478 2.785297 2.744518 2.512843 2.579994 4.661982 0.000000 2.716066 3.253959 6.473277 3.599013 2.946379 1.352325 3.832166 0.000000 2.758266 3.514522 5.793658 3.237168 3.866965 2.215222 3.106881 2.291419 0.000000 5.109061 5.042180 8.055176 5.530286 6.023374 2.395558 5.426636 3.527649 2.420180 0.000000 1.801514 2.963323 5.433904 2.634054 2.636913 2.060966 2.713896 1.327313 1.342315 3.409276 0.000000 3.828955 4.024087 7.036373 4.363747 4.690116 1.400993 4.325235 2.261009 1.330447 1.341123 2.083539 0.000000 2.714670 2.353411 2.347244 3.757597 2.939949 5.382093 1.406592 4.516928 4.139728 6.269772 3.650990 5.197341 0.000000 5.085735 4.824909 8.679552 5.803515 5.350319 1.358029 5.976613 2.434391 3.502800 2.821556 3.398328 2.410397 6.590562 0.000000 6.076711 5.757068 9.208943 6.567139 6.804447 2.685550 6.538626 4.018930 3.557764 1.320075 4.291766 2.273719 7.287742 2.418615 0.000000 6.100427 5.690341 9.525121 6.718458 6.546572 2.317437 6.809930 3.615517 4.017233 2.415081 4.319587 2.709140 7.461690 1.363791 1.432267 0.000000 3.343600 1.350033 3.599600 4.656057 3.231153 5.082081 2.457224 4.308504 4.320564 6.120481 3.773134 5.092487 1.395829 6.116661 6.962097 6.990102 0.000000 3.790642 3.602033 1.354538 4.565341 3.892062 6.770359 2.442917 5.867931 5.426378 7.579765 4.977331 6.543762 1.396309 7.984584 8.638275 8.853334 2.369975 0.000000 4.645226 2.359273 4.114785 5.946320 4.292810 6.234321 3.732214 5.491289 5.650393 7.279793 5.104059 6.323307 2.438948 7.136066 8.030496 7.992726 1.383405 2.760375 0.000000 4.991381 4.119829 2.366854 5.881236 4.834352 7.702234 3.725357 6.813946 6.550507 8.562927 6.070387 7.562749 2.444251 8.823246 9.545034 9.695511 2.769961 1.382734 2.419263 0.000000 7.477680 7.045786 10.406983 7.889502 8.273387 4.187878 7.810226 5.519955 4.837299 2.420725 5.720262 3.649233 8.550142 3.784039 1.502472 2.534284 8.220330 9.862082 9.233549 10.743855 0.000000 5.330653 3.624451 3.627572 6.462927 4.987506 7.459878 4.219054 6.641493 6.636271 8.423261 6.111865 7.458653 2.812809 8.438159 9.265914 9.301799 2.392229 2.386318 1.393445 1.393649 10.452063 0.000000 2.249873 3.764973 2.387507 2.465566 3.280702 5.361790 1.014004 4.596249 3.550846 5.867547 3.373214 4.857074 2.058076 6.708678 7.065735 7.467852 3.315068 2.601206 4.481670 3.972382 8.264624 4.734274 0.000000 5.389393 5.093968 9.057488 6.169345 5.374976 2.084621 6.426940 2.680174 4.297161 3.899770 3.890488 3.366093 6.936315 1.081278 3.441159 2.185088 6.375433 8.307783 7.300487 9.074458 4.713663 8.615137 7.220800 0.000000 7.110598 6.569188 10.559601 7.737360 7.460514 3.308044 7.853914 4.534693 5.098393 3.379551 5.350258 3.789857 8.452083 2.121224 2.187926 1.081505 7.896585 9.845028 8.821414 10.634520 2.742704 10.162466 8.534559 2.543543 0.000000 5.319358 2.579158 5.196200 6.700452 4.862175 6.312439 4.585951 5.678679 6.056689 7.410791 5.510174 6.526377 3.403431 7.039024 8.008219 7.861533 2.129463 3.841984 1.082033 3.411606 9.171230 2.170983 5.412293 7.126401 8.595488 0.000000 5.851394 5.201285 2.592918 6.594498 5.697223 8.742019 4.574378 7.831971 7.504074 9.553539 7.046798 8.565304 3.409123 9.884098 10.570468 10.754814 3.851529 2.131932 3.412554 1.082022 11.750491 2.172762 4.644818 10.135468 11.703381 4.328388 0.000000 8.075616 7.225930 10.879476 8.634614 8.766277 4.681077 8.324565 6.009990 5.496390 3.149969 6.305699 4.289530 8.916710 4.115364 2.147205 2.828126 8.432014 10.224807 9.321931 10.995176 1.094411 10.576764 8.852400 4.939321 2.773070 9.140831 12.015120 0.000000 8.059963 7.894680 11.199278 8.355875 8.839116 4.679372 8.554892 6.010165 5.491669 3.145050 6.304888 4.284809 9.375447 4.117648 2.146675 2.832241 9.090063 10.703877 10.143333 11.635117 1.094453 11.372361 8.983677 4.943499 2.781804 10.088982 12.644723 1.762675 0.000000 7.577097 7.232269 10.225099 7.894742 8.518974 4.684967 7.736423 5.946148 4.836566 2.499367 5.906772 3.838500 8.518974 4.554162 2.136796 3.436313 8.302680 9.766583 9.337904 10.678253 1.088657 10.477771 8.082196 5.559184 3.796321 9.357390 11.642353 1.779341 1.778891 0.000000 6.381362 4.502162 4.508877 7.524579 5.942917 8.373687 5.301665 7.578219 7.655659 9.345889 7.127909 8.417673 3.895425 9.278056 10.132653 10.128872 3.374644 3.370116 2.147577 2.147646 11.285905 1.082622 5.799384 9.404946 10.941812 2.505543 2.508080 11.337480 12.226566 11.328305 0.000000 C12H9F2N5O2S C1 1 C1 1 C1 1 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 0 316.2225063999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;2;3;6;7;8;9;10;4;5;1;23;24;25;26;27;28;29;30;31/rA:31nS0F0F0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7928,-1.6504,.3868;.8498,1.5183,.5944;4.3313,-.9209,-1.4088;.6914,-2.9983,-.1523;1.3156,-1.3696,1.7109;-2.6591,-.1217,.8433;1.6659,-.7668,-.7731;-1.505,-.5886,1.3715;-1.4365,-.6818,-.917;-3.6393,.2394,-1.3125;-.8382,-.895,.2655;-2.6135,-.1775,-.5558;2.5639,.25,-.4014;-3.7441,.3575,1.5046;-4.7038,.7074,-.6877;-4.7908,.7815,.74;2.1564,1.4005,.2757;3.9181,.1785,-.7341;3.0331,2.4119,.6254;4.8262,1.1751,-.4271;-5.8616,1.1758,-1.5228;4.3748,2.2956,.2679;1.993,-1.3948,-1.499;-3.6956,.3667,2.5848;-5.681,1.1722,1.2139;2.6539,3.2723,1.1609;5.8608,1.0565,-.7207;-6.0821,2.2282,-1.3186;-6.7632,.6027,-1.2847;-5.632,1.057,-2.5803;5.0711,3.0822,.5296; 0.5764560 0.1451921 0.1336788 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. One-electron integral symmetry used in STVInt NBasis= 947 RedAO= T EigKep= 1.26D-06 NBF= 947 NBsUse= 945 1.00D-06 EigRej= 7.91D-07 NBFU= 945 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= 1027 1026 1026 1026 1027 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1485.02751304227 -1485.15200194124 -0.124488898970 -1485.14757484677 0.004427094469 -1485.15488908359 -0.007314236823 -1485.15506493330 -0.000175849706 -1485.15509113267 -0.000026199371 -1485.15509541091 -0.000004278244 -1485.15509579240 -0.000000381487 -1485.15509586253 -0.000000070129 -1485.15509586919 -0.000000006660 -1485.15509586998 -0.000000000793 -1485.15509587003 -0.000000000045 -1485.15509586994 0.000000000088 -1485.15509587002 -0.000000000083 -1485.15509587 14 1.479994839208e+03 -7.456196857521e+03 2.508387653771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413230975 LenY= 1412065655 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. PT25442S Sat Sep 7 02:22:55 2024 -89.06466 -24.71217 -24.70810 -19.13264 -19.13251 -14.45028 -14.37193 -14.36919 -14.34791 -14.33133 -10.29758 -10.28098 -10.28008 -10.27304 -10.27200 -10.26544 -10.24710 -10.22279 -10.20266 -10.19790 -10.19699 -10.19415 -8.11955 -6.08364 -6.08184 -6.08123 -1.24825 -1.24564 -1.13160 -1.12081 -1.01987 -0.98870 -0.96123 -0.95742 -0.88081 -0.87563 -0.82894 -0.77825 -0.77464 -0.76188 -0.72011 -0.69063 -0.65978 -0.65632 -0.65507 -0.62024 -0.58686 -0.58194 -0.56310 -0.55378 -0.54620 -0.52818 -0.52484 -0.51132 -0.51051 -0.49698 -0.49281 -0.48966 -0.48280 -0.47835 -0.46342 -0.45855 -0.45652 -0.43029 -0.41662 -0.41558 -0.40649 -0.39595 -0.39008 -0.38764 -0.38276 -0.38086 -0.36761 -0.34610 -0.34028 -0.33628 -0.32715 -0.31246 -0.30209 -0.29313 -0.28076 -0.26916 -0.25393 -0.08727 -0.05348 -0.03760 -0.02700 -0.01566 -0.01205 0.00080 0.00178 0.00573 0.01578 0.02464 0.03010 0.03417 0.03903 0.04101 0.04814 0.05018 0.05160 0.05346 0.05803 0.06148 0.06437 0.07075 0.07326 0.07594 0.08021 0.08553 0.08761 0.09170 0.09362 0.09814 0.10292 0.10483 0.11071 0.11461 0.11837 0.11969 0.12234 0.12817 0.13279 0.13517 0.13673 0.13830 0.14373 0.14804 0.15127 0.15678 0.15836 0.16386 0.16473 0.16764 0.16773 0.17403 0.17572 0.17964 0.18238 0.18373 0.18714 0.19054 0.19104 0.19488 0.19908 0.20055 0.20276 0.20588 0.21117 0.21229 0.21428 0.21905 0.22447 0.22769 0.22926 0.23077 0.23488 0.23693 0.23948 0.24802 0.24872 0.25128 0.25654 0.26027 0.26724 0.26885 0.27293 0.27449 0.27791 0.28335 0.28685 0.28955 0.29265 0.29456 0.29919 0.30226 0.30650 0.31292 0.31777 0.32294 0.32674 0.33046 0.33213 0.33558 0.33976 0.34403 0.34638 0.35162 0.35274 0.36165 0.36290 0.36414 0.36644 0.37160 0.37492 0.37819 0.38509 0.38853 0.39271 0.39342 0.39562 0.39871 0.40068 0.40386 0.40614 0.41149 0.41439 0.41905 0.42447 0.42984 0.43672 0.44467 0.44994 0.45389 0.45668 0.46070 0.46284 0.46927 0.47146 0.47693 0.47874 0.48198 0.48501 0.49237 0.49680 0.49859 0.50830 0.51448 0.51888 0.52310 0.52870 0.53134 0.54084 0.54583 0.54696 0.55380 0.55449 0.55863 0.56090 0.56760 0.56951 0.57606 0.57902 0.58117 0.58780 0.58987 0.59398 0.59750 0.60300 0.60688 0.60719 0.61525 0.61736 0.62260 0.62552 0.62842 0.63534 0.63821 0.64483 0.64752 0.65390 0.65455 0.66240 0.66538 0.67271 0.67979 0.68354 0.68426 0.69146 0.69582 0.70214 0.70457 0.70741 0.71135 0.71520 0.71677 0.72707 0.73277 0.73563 0.74495 0.74961 0.75744 0.76717 0.76910 0.77373 0.78000 0.78495 0.79529 0.80110 0.81529 0.81788 0.82469 0.82964 0.83458 0.83816 0.84101 0.85034 0.85473 0.85827 0.87136 0.87320 0.87611 0.88489 0.89018 0.89258 0.89842 0.90784 0.91322 0.92682 0.93132 0.93546 0.93955 0.94887 0.95353 0.96171 0.96725 0.97119 0.97487 0.97861 0.98955 0.99351 1.00306 1.00524 1.01345 1.01907 1.02320 1.03450 1.04034 1.04637 1.04967 1.05383 1.05936 1.06202 1.07476 1.08031 1.08685 1.09214 1.09665 1.10140 1.10601 1.11040 1.11394 1.12011 1.12740 1.13021 1.13807 1.14212 1.14804 1.15244 1.15546 1.15820 1.16367 1.16652 1.17322 1.17546 1.18579 1.19361 1.20278 1.21095 1.21273 1.22088 1.22365 1.22836 1.23457 1.23794 1.24259 1.24682 1.25313 1.26419 1.26653 1.27237 1.27955 1.28857 1.28919 1.29193 1.29687 1.30656 1.31079 1.31148 1.31697 1.32059 1.32522 1.33010 1.33318 1.33662 1.34438 1.35589 1.35683 1.36110 1.36381 1.37516 1.38187 1.39001 1.39176 1.39901 1.40086 1.40453 1.40844 1.41289 1.42257 1.42359 1.43346 1.44289 1.45166 1.45420 1.46250 1.46706 1.47286 1.47840 1.48562 1.48622 1.50394 1.50557 1.51409 1.51651 1.52897 1.53183 1.53813 1.54387 1.55265 1.55990 1.56328 1.56998 1.58406 1.59276 1.60204 1.60641 1.62161 1.62304 1.64436 1.65634 1.66820 1.66898 1.67465 1.68212 1.68809 1.69625 1.70341 1.70677 1.71744 1.72713 1.73839 1.74613 1.75547 1.76504 1.79153 1.79662 1.81059 1.81223 1.82276 1.83275 1.84084 1.85762 1.86510 1.87456 1.88218 1.89200 1.90040 1.90459 1.92029 1.92315 1.93486 1.95010 1.96232 1.96629 1.99090 2.00082 2.01587 2.01810 2.02328 2.02574 2.03502 2.04363 2.05399 2.08501 2.08524 2.08772 2.09422 2.09919 2.10015 2.11154 2.12653 2.14552 2.15406 2.15852 2.17684 2.18322 2.20288 2.20741 2.21579 2.23549 2.25597 2.26672 2.27350 2.28739 2.29291 2.31151 2.31526 2.32740 2.33307 2.34819 2.36218 2.36978 2.39416 2.40391 2.41443 2.41954 2.42675 2.45017 2.46994 2.47943 2.48964 2.49958 2.51166 2.51902 2.53245 2.54094 2.56527 2.57166 2.57537 2.59528 2.61392 2.62149 2.64793 2.66306 2.67138 2.68072 2.68772 2.69973 2.70516 2.71844 2.73277 2.73392 2.74588 2.76494 2.77053 2.77155 2.78371 2.78602 2.78971 2.79340 2.80749 2.80868 2.81296 2.82263 2.83791 2.84233 2.85688 2.86545 2.88419 2.89380 2.89657 2.90725 2.91046 2.91353 2.91679 2.93528 2.94087 2.94559 2.95098 2.96550 2.97107 2.98797 2.99562 3.00713 3.02308 3.02874 3.05153 3.06714 3.06736 3.07220 3.09489 3.11465 3.13043 3.13657 3.14237 3.15805 3.16984 3.17605 3.19212 3.21199 3.22491 3.22908 3.23767 3.24457 3.24632 3.25289 3.25760 3.26537 3.29536 3.29769 3.30495 3.31636 3.32304 3.32895 3.35155 3.35284 3.35864 3.37013 3.37464 3.38858 3.39142 3.39550 3.42194 3.42661 3.43729 3.44092 3.45725 3.46083 3.47048 3.48491 3.49514 3.50215 3.50887 3.52701 3.53199 3.54796 3.55107 3.56171 3.57714 3.58487 3.59904 3.60990 3.61274 3.63323 3.64330 3.65114 3.65973 3.66790 3.68436 3.69572 3.70278 3.71458 3.72386 3.72660 3.73225 3.74605 3.76199 3.76827 3.77358 3.78852 3.79738 3.80485 3.81192 3.82450 3.82781 3.84682 3.86718 3.89221 3.90069 3.92828 3.93515 3.94972 3.96079 3.98004 3.98992 3.99792 4.01723 4.06240 4.07153 4.07851 4.09162 4.10393 4.11709 4.13841 4.14332 4.15547 4.17267 4.18086 4.19561 4.20079 4.20857 4.21316 4.21686 4.23677 4.25082 4.25844 4.26810 4.27472 4.28200 4.29078 4.29744 4.30275 4.31028 4.31504 4.32439 4.33776 4.34716 4.35207 4.37357 4.37905 4.38479 4.39498 4.41083 4.42323 4.43848 4.44440 4.46525 4.46868 4.49339 4.49988 4.51992 4.52848 4.54587 4.55080 4.56139 4.57866 4.60520 4.61481 4.61988 4.62522 4.66330 4.68292 4.68904 4.70587 4.71231 4.72447 4.74397 4.76457 4.78340 4.78551 4.79544 4.81323 4.82614 4.83297 4.83799 4.84883 4.86058 4.88076 4.92064 4.92900 4.94767 4.95095 4.96890 4.97349 4.99061 5.03086 5.03994 5.04759 5.05775 5.06339 5.07091 5.09096 5.11056 5.11676 5.13458 5.13969 5.18059 5.19374 5.21206 5.21666 5.26575 5.28186 5.29571 5.30695 5.31496 5.31867 5.34406 5.35494 5.37144 5.38350 5.42737 5.44118 5.45854 5.50019 5.54566 5.62602 5.67580 5.70128 5.71795 5.72385 5.72674 5.74321 5.75347 5.80843 5.87497 5.90151 5.91595 5.94083 5.94279 5.98054 6.00539 6.05017 6.08871 6.09554 6.11345 6.28223 6.40914 6.45325 6.47985 6.49241 6.51563 6.55092 6.60198 6.61618 6.63997 6.65944 6.67104 6.72358 6.74190 6.74976 6.75769 6.76562 6.84039 6.84362 6.86887 6.90922 6.91457 6.94993 6.97271 7.06247 7.07166 7.10392 7.10778 7.13710 7.14708 7.22937 7.24148 7.25370 7.26121 7.28277 7.28394 7.29491 7.30697 7.31157 7.32095 7.33287 7.33530 7.38073 7.40286 7.41350 7.43550 7.44188 7.45486 7.46405 7.49463 7.50592 7.52637 7.57658 7.58015 7.58780 7.62419 7.63671 7.64550 7.68296 7.72197 7.73295 7.75583 7.75794 7.82644 7.84504 7.90351 7.94627 7.95806 7.96163 8.00559 8.03159 8.03580 8.07423 8.12616 8.16316 8.20735 8.22039 8.24011 8.31041 8.31720 8.36338 8.37536 8.48553 8.50228 8.56979 8.87296 8.91558 9.19402 9.35900 10.15422 10.34328 10.36205 10.42164 10.47141 10.48097 10.49910 10.53319 10.54286 10.58152 10.62478 10.64925 10.70451 10.73273 10.76902 10.90247 10.95250 10.96938 11.08988 11.16580 11.21664 11.31710 11.48756 11.67468 12.22225 14.34143 14.35868 14.38520 14.40006 14.45398 14.48530 14.50574 14.54094 14.65183 14.79868 17.88389 17.95407 18.22353 19.32306 19.34902 19.36743 19.38133 19.39385 19.40450 19.48498 19.53128 19.73926 19.77366 24.09436 24.35651 24.50989 24.94260 24.98025 25.01510 25.07710 25.20556 25.37072 25.42368 25.59858 25.79304 35.95425 36.16251 36.21728 36.31660 36.37067 50.09227 50.19319 67.02680 67.04095 190.23634 1-A. 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 31 S F F O O N N N N N C C C C C C C C C C C C H H H H H H H H H 1.141592 -0.525505 -0.556561 -0.514164 -0.500718 -0.709023 -0.835319 -0.386320 -0.787925 -0.989140 0.158656 1.460572 1.083340 0.126830 0.696931 -0.114024 0.789667 0.229201 -0.498826 -0.385876 -0.425891 0.006615 0.269662 0.190589 0.141538 0.144600 0.149833 0.172362 0.174225 0.155234 0.137845 -0.00000 -4.1295 5.6205 0.7104 7.0105 -85.6468 -135.3991 -136.7217 2.2262 -9.8439 4.1361 33.6091 -16.1432 -17.4658 2.2262 -9.8439 4.1361 -102.3721 32.5075 2.8237 14.7173 76.2028 17.6614 -9.0227 3.5772 6.6463 11.2253 -6803.3038 -1597.0971 -838.1034 -65.8091 -57.9193 22.6183 36.5248 -98.1442 32.0838 -1528.9553 -1485.3763 -398.3548 14.1337 21.0270 -40.3253 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON35 ALCAMI 2024-09-07T00:00:00.000 0 Single Point CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1485.1550959 RMSD=1.249e-09 Dipole=1.6703847,1.6421587,-1.4562238 Quadrupole=25.5933622,-15.4900717,-10.1032905,-4.8369232,-3.0719494,-1.7120875 PG=C01 [X(C12H9F2N5O2S1)] 0 -0.7417790481 -1.3252459731 0.6983563831 0 -0.7398214471 1.0975894275 -1.3551637978 0 -4.3577317487 0.261811063 1.5251016712 0 -0.6891201491 -2.0864350725 1.937548674 0 -1.1903987645 -1.8965669119 -0.5577607831 0 2.7519868114 -0.3024858245 -0.4009301888 0 -1.6607320403 0.0580611196 1.0592062651 0 1.6201682609 -1.0136480714 -0.6059148549 0 1.4308295816 0.2706246979 1.2823099932 0 3.6236754496 1.2878522093 1.1642159249 0 0.8918903952 -0.6150366153 0.4296918381 0 2.6325998547 0.4834878208 0.7526613726 0 -2.5226297426 0.6375483097 0.1106129762 0 3.8771988269 -0.2899406445 -1.1611817704 0 4.7263428021 1.312694649 0.4388845608 0 4.8888316398 0.5252057293 -0.7463776193 0 -2.0628980537 1.1676396074 -1.0960305456 0 -3.8932896537 0.7523272801 0.3510227677 0 -2.904702126 1.756299723 -2.0226669855 0 -4.768876104 1.3538020325 -0.534149384 0 5.8459570746 2.207585108 0.8895024476 0 -4.2649112383 1.8499866593 -1.7350148381 0 -2.0347938233 -0.0213731356 1.9983404536 0 3.8853149625 -0.9256023493 -2.0358419854 0 5.8083617907 0.574338765 -1.3135672678 0 -2.4850721181 2.1367352896 -2.9446075879 0 -5.8191168742 1.4135070847 -0.2807706709 0 6.0926582185 2.9363601821 0.1111956933 0 6.7498841435 1.6223643429 1.0851018167 0 5.5596854845 2.7363889406 1.7970203609 0 -4.9345782084 2.3135982778 -2.4482332787