Gaussian 16 GINC-VELLON APULGAR Optimization metosulam CONF210 water EM64L-G16RevC.01 14-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 107 107 674 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H13Cl2N5O4S)] C1[X(C14H13Cl2N5O4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 405.1518999999998 0 1 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6519,-1.5087,1.2376;4.5951,.933,-1.4997;1.0203,.4948,-2.0106;-3.4498,-2.318,-1.1866;1.4874,1.8413,-1.7651;.8612,-.0257,-3.3521;-4.9718,.794,2.014;-2.3058,-.4731,-.6234;2.0305,-.5404,-1.225;-1.2976,-.6958,-1.4696;-.9544,1.2122,-.2872;-2.968,1.1336,.9839;-.5479,.3379,-1.2;2.6449,-.1948,-.0066;-2.1006,.6775,.0868;-3.4203,-1.2436,-.4458;2.1145,-.5884,1.224;2.7333,-.2964,2.4363;3.8514,.5035,-.0078;-4.3296,-.7944,.4647;3.92,.427,2.3799;-4.0482,.414,1.1524;4.4826,.8246,1.1801;2.1608,-.7341,3.7465;-4.5771,-3.1904,-1.0574;-4.7733,1.9973,2.7547;1.8535,-1.5253,-1.4031;-5.2403,-1.3368,.6706;4.424,.6768,3.3045;5.4158,1.3699,1.1721;2.0775,-1.8202,3.8047;2.7941,-.4037,4.5673;1.1628,-.3245,3.9079;-4.4002,-4.0077,-1.7488;-5.4986,-2.6749,-1.3281;-4.6503,-3.5794,-.0419;-3.8824,1.9398,3.379;-4.7018,2.8635,2.0982;-5.6499,2.0979,3.3882; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3880175/Gau-38586.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3880175/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//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 metosulam CONF210 water 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 35 35 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 -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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 17 18 18 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 17 19 5 6 9 13 16 25 22 26 10 15 16 14 27 13 13 15 15 22 17 19 20 18 21 24 23 22 28 23 29 30 31 32 33 34 35 36 37 38 39 1.7282 1.7214 1.4463 1.4477 1.646 1.7723 1.3053 1.4313 1.319 1.4269 1.3349 1.3676 1.3665 1.4076 1.0164 1.3051 1.3277 1.319 1.3286 1.3089 1.3966 1.394 1.3629 1.3921 1.3909 1.4953 1.383 1.4186 1.0798 1.3836 1.0822 1.0809 1.0908 1.0881 1.0908 1.0851 1.09 1.0899 1.0894 1.0893 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 9 16 22 10 10 15 3 3 14 8 13 15 3 3 10 9 9 17 8 8 11 4 4 8 1 1 14 17 17 21 2 2 14 16 16 22 18 18 23 7 7 12 19 19 21 18 18 18 31 31 32 4 4 4 34 34 35 7 7 7 37 37 38 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 13 9 13 13 25 26 15 16 16 14 27 27 13 15 22 10 11 11 17 19 19 11 12 12 8 20 20 14 18 18 21 24 24 14 23 23 22 28 28 23 29 29 12 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.839 107.8348 106.8901 106.4776 107.1455 105.6098 117.9166 118.9891 110.8698 127.1761 121.9536 121.7769 114.7602 117.7496 99.83 101.1897 115.9129 118.94 121.8062 119.1936 121.8548 120.0001 118.0705 108.914 122.7888 128.2924 114.125 129.4446 116.4303 118.5824 118.7513 122.6482 116.9358 122.1062 120.958 119.9737 119.2982 120.7019 118.1846 121.6398 120.1747 122.1122 118.8706 119.0137 120.2392 115.0392 124.7214 119.5086 120.3196 120.1661 111.557 110.441 111.7121 107.8546 107.2276 107.8686 105.8521 110.8026 110.7728 109.6198 109.6195 110.0839 111.5201 111.5189 105.5777 109.496 109.3128 109.3147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 13 13 5 5 6 6 9 9 25 25 16 16 16 26 26 22 22 22 15 16 10 10 16 16 10 10 15 15 3 3 27 27 8 8 15 15 13 13 22 22 15 15 9 9 19 19 9 9 17 17 4 4 8 8 1 1 14 14 17 17 24 24 17 17 17 21 21 21 2 2 14 14 16 16 28 28 18 18 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 16 16 25 25 25 22 22 26 26 26 10 10 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 22 22 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 23 14 27 14 27 14 27 10 11 10 11 10 11 8 20 34 35 36 12 20 37 38 39 13 13 11 12 11 12 4 20 4 20 17 19 17 19 3 11 3 10 8 12 8 11 7 20 1 18 1 18 2 23 2 23 22 28 22 28 21 24 21 24 23 29 23 29 31 32 33 31 32 33 21 30 21 30 7 12 7 12 19 30 19 30 33.117 -174.1516 165.421 -41.8476 -80.8858 71.8456 167.4762 -15.3688 35.3604 -147.4845 -77.8678 99.2873 179.4975 -0.3849 -179.8305 61.4009 -61.0783 0.0054 179.8714 -61.2567 61.5022 -179.8764 0.4366 -179.8401 -0.2131 179.0541 -179.9532 -0.6861 1.3514 -178.75 -178.9534 0.9453 96.9025 -86.2978 -55.0561 121.7436 176.6605 -0.57 -176.6922 0.4558 -0.1181 -179.3331 -0.165 178.9516 -179.4303 0.7174 -0.7605 177.6709 -177.6196 0.8119 -0.4378 -178.5629 176.4816 -1.6435 179.4651 -0.1768 -0.4151 179.943 178.9483 -1.0254 0.5194 -179.4543 -1.0795 179.6029 178.8945 -0.4231 60.1912 -179.8711 -59.8135 -119.7814 0.1563 120.2139 -177.0095 2.1199 1.1281 -179.7425 179.7098 -0.431 -0.6428 179.2164 0.2805 -178.8503 179.5971 0.4663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 700 A 674 A 1088 700 3001.1364313730 39 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= 674 RedAO= T EigKep= 1.41D-06 NBF= 674 NBsUse= 672 1.00D-06 EigRej= 5.07D-07 NBFU= 672 Berny optimization. local minimum Step number 23 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00398 0.00680 0.00879 0.01272 0.01313 0.01630 0.01719 0.01791 0.01906 0.02065 0.02141 0.02213 0.02218 0.02255 0.02266 0.02287 0.02289 0.02312 0.02349 0.02448 0.02548 0.02674 0.02703 0.03007 0.03751 0.04667 0.06098 0.07294 0.07303 0.10196 0.10287 0.10383 0.10786 0.10800 0.11506 0.14083 0.14675 0.14957 0.15784 0.15909 0.15995 0.16000 0.16003 0.16008 0.16012 0.16013 0.16026 0.16028 0.16064 0.19642 0.22248 0.22748 0.23424 0.23717 0.24133 0.24453 0.24608 0.24905 0.24971 0.24994 0.25005 0.25010 0.25070 0.25195 0.25489 0.26200 0.28445 0.29484 0.30908 0.32031 0.32845 0.33153 0.34668 0.34723 0.34761 0.34816 0.34853 0.34892 0.35063 0.35258 0.35375 0.35730 0.35870 0.35936 0.36070 0.38893 0.39947 0.40892 0.42554 0.43477 0.44755 0.44881 0.45389 0.47101 0.47825 0.48242 0.49237 0.50019 0.50422 0.52950 0.54114 0.57092 0.58059 0.58781 0.60729 0.63033 0.64082 0.65491 0.90965 0.97426 -4.28184890e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.32817 3.31499 2.75526 2.76151 3.18424 3.38531 2.49046 2.74576 2.52564 2.73574 2.56699 2.61785 2.60478 2.69305 1.92487 2.49313 2.53490 2.52502 2.52293 2.49864 2.65844 2.64843 2.58846 2.64131 2.64210 2.84017 2.62441 2.68410 2.03795 2.62450 2.04783 2.04471 2.06673 2.06024 2.06677 2.05284 2.06183 2.06151 2.06057 2.06055 2.05528 2.11529 1.88320 1.86625 1.83894 1.89039 1.85493 2.05660 2.07116 1.93449 2.22580 2.12265 2.09566 1.92027 2.01178 1.74299 1.77594 2.01361 2.09073 2.10965 2.07733 2.13058 2.09858 2.05380 1.89392 2.14860 2.24065 1.99541 2.25863 2.02913 2.07120 2.06754 2.14427 2.04018 2.13000 2.11298 2.10662 2.06668 2.10908 2.06911 2.12168 2.09239 2.12982 2.07415 2.07908 2.09703 2.00293 2.18322 2.08803 2.09280 2.10226 1.93796 1.92798 1.93719 1.89386 1.87097 1.89410 1.83105 1.91621 1.91632 1.93020 1.93003 1.93723 1.92694 1.92726 1.82909 1.92518 1.92664 1.92681 0.87043 -3.01486 -3.13008 -0.73219 -1.12620 1.27169 2.67296 -0.58200 0.36653 -2.88842 -1.60205 1.42618 3.13807 0.00280 3.14146 1.06699 -1.06740 -0.00406 3.13580 -1.06367 1.06999 -3.13824 -0.00317 -3.12090 0.01136 -3.12540 3.13073 -0.00603 -0.02239 3.11375 -3.13780 -0.00165 1.63746 -1.52738 -0.72398 2.39436 3.02384 -0.00649 -3.01580 0.01328 -0.01368 3.12275 0.01044 -3.12531 3.13168 -0.00798 0.03717 -3.12477 -3.08174 0.03950 -0.07170 3.11376 3.04765 -0.05007 3.13918 0.00048 0.00401 -3.13468 3.12022 -0.02916 -0.00106 3.13274 -0.02848 3.13152 3.12082 -0.00236 1.05983 -3.12132 -1.01951 -2.08987 0.01216 2.11398 -3.07596 0.05099 0.02275 -3.13349 -3.13891 0.00085 -0.00016 3.13960 0.01813 -3.10874 3.14126 0.01439 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00024 0.00015 -0.00043 -0.00000 -0.00010 0.00000 0.00011 0.00002 -0.00005 -0.00008 0.00000 -0.00400 -0.00450 -0.00387 -0.00437 -0.00431 -0.00482 0.00801 0.00740 0.00779 0.00718 0.00807 0.00745 -0.00645 -0.00603 0.00491 0.00520 0.00508 0.00037 0.00018 -0.00066 -0.00065 -0.00058 0.00001 0.00367 -0.00020 -0.00008 -0.00362 -0.00349 0.00014 -0.00022 0.00416 0.00380 0.00083 -0.00011 0.00150 0.00055 -0.00034 0.00021 0.00032 -0.00033 0.00029 0.00016 0.00102 0.00118 0.00065 0.00086 -0.00098 -0.00157 -0.00006 -0.00065 0.00122 0.00133 0.00032 0.00043 -0.00239 -0.00072 -0.00197 -0.00030 -0.00018 0.00035 0.00040 0.00093 0.00006 0.00019 -0.00046 -0.00033 -0.00010 -0.00012 0.00011 0.00045 0.00043 0.00065 0.00012 -0.00005 0.00000 -0.00017 -0.00015 -0.00035 -0.00179 -0.00199 -0.00026 -0.00009 -0.00039 -0.00022 0.00005 -0.00011 -0.00003 -0.00011 -0.00044 -0.00003 -0.00009 0.00038 -0.00017 0.00005 0.00016 0.00003 -0.00011 0.00010 -0.00001 -0.00007 -0.00007 -0.00012 -0.00006 0.00002 0.00009 -0.00005 0.00013 -0.00001 0.00012 -0.00001 0.00008 0.00001 0.00004 -0.00002 0.00000 0.00002 -0.00001 0.00003 0.00003 -0.00003 -0.00005 0.00000 -0.00002 0.00001 0.00001 -0.00023 0.00009 -0.00028 0.00012 0.00039 -0.00008 0.00006 -0.00006 -0.00001 0.00013 -0.00004 0.00001 0.00034 -0.00000 -0.00011 0.00000 0.00007 0.00076 -0.00082 0.00011 -0.00024 0.00013 0.00012 0.00000 0.00006 -0.00006 0.00033 -0.00031 -0.00002 -0.00010 0.00021 -0.00011 0.00002 0.00013 -0.00015 -0.00001 0.00009 -0.00007 0.00008 -0.00024 0.00017 0.00001 -0.00001 0.00000 -0.00003 0.00018 -0.00015 0.00001 -0.00003 0.00002 0.00020 -0.00002 -0.00004 -0.00007 0.00009 -0.00016 -0.00016 -0.00024 -0.00015 0.00044 -0.00000 0.00010 -0.00000 -0.00011 -0.00002 0.00005 0.00008 -0.00000 0.00418 0.00463 0.00404 0.00448 0.00450 0.00494 -0.00829 -0.00765 -0.00808 -0.00744 -0.00835 -0.00772 0.00669 0.00623 -0.00509 -0.00540 -0.00527 -0.00045 -0.00023 0.00072 0.00070 0.00064 -0.00002 -0.00373 0.00022 0.00009 0.00368 0.00356 -0.00020 0.00019 -0.00428 -0.00389 -0.00086 0.00013 -0.00146 -0.00047 0.00035 -0.00021 -0.00033 0.00034 -0.00031 -0.00018 -0.00102 -0.00117 -0.00066 -0.00090 0.00103 0.00163 0.00006 0.00066 -0.00127 -0.00138 -0.00032 -0.00044 0.00249 0.00076 0.00203 0.00030 0.00018 -0.00036 -0.00041 -0.00096 -0.00006 -0.00020 0.00048 0.00034 0.00011 0.00013 -0.00010 -0.00046 -0.00044 -0.00067 -0.00012 0.00005 -0.00000 0.00017 0.00012 0.00036 0.00182 0.00205 0.00026 0.00009 0.00040 0.00023 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00018 0.00012 0.00017 0.00011 0.00019 0.00013 -0.00028 -0.00026 -0.00029 -0.00027 -0.00029 -0.00027 0.00024 0.00021 -0.00018 -0.00019 -0.00019 -0.00008 -0.00005 0.00006 0.00006 0.00005 -0.00001 -0.00006 0.00002 0.00002 0.00007 0.00007 -0.00006 -0.00004 -0.00012 -0.00009 -0.00002 0.00002 0.00004 0.00008 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00004 0.00004 0.00006 0.00000 0.00001 -0.00005 -0.00005 -0.00001 -0.00001 0.00009 0.00004 0.00006 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00003 0.00006 0.00001 0.00000 0.00001 0.00001 3.32818 3.31499 2.75526 2.76151 3.18426 3.38530 2.49046 2.74576 2.52564 2.73574 2.56699 2.61785 2.60478 2.69305 1.92487 2.49314 2.53490 2.52501 2.52293 2.49863 2.65845 2.64843 2.58846 2.64131 2.64211 2.84017 2.62441 2.68410 2.03795 2.62451 2.04783 2.04471 2.06673 2.06024 2.06677 2.05284 2.06184 2.06151 2.06057 2.06055 2.05529 2.11529 1.88319 1.86625 1.83894 1.89041 1.85491 2.05660 2.07115 1.93449 2.22580 2.12265 2.09564 1.92026 2.01176 1.74299 1.77594 2.01361 2.09075 2.10963 2.07733 2.13058 2.09859 2.05380 1.89391 2.14861 2.24065 1.99542 2.25861 2.02913 2.07120 2.06755 2.14427 2.04018 2.13000 2.11298 2.10661 2.06669 2.10908 2.06911 2.12167 2.09240 2.12981 2.07415 2.07907 2.09703 2.00294 2.18322 2.08803 2.09280 2.10225 1.93797 1.92798 1.93719 1.89386 1.87097 1.89409 1.83105 1.91621 1.91632 1.93021 1.93002 1.93724 1.92694 1.92726 1.82909 1.92518 1.92664 1.92681 0.87061 -3.01474 -3.12992 -0.73209 -1.12602 1.27181 2.67268 -0.58225 0.36625 -2.88869 -1.60233 1.42592 3.13831 0.00301 3.14128 1.06680 -1.06759 -0.00414 3.13575 -1.06361 1.07005 -3.13819 -0.00318 -3.12096 0.01138 -3.12538 3.13080 -0.00596 -0.02246 3.11372 -3.13792 -0.00175 1.63744 -1.52736 -0.72394 2.39445 3.02386 -0.00649 -3.01581 0.01330 -0.01369 3.12274 0.01044 -3.12530 3.13168 -0.00802 0.03722 -3.12471 -3.08174 0.03952 -0.07175 3.11371 3.04764 -0.05008 3.13927 0.00052 0.00407 -3.13468 3.12022 -0.02918 -0.00107 3.13271 -0.02848 3.13151 3.12083 -0.00235 1.05985 -3.12131 -1.01951 -2.08987 0.01216 2.11396 -3.07596 0.05099 0.02275 -3.13349 -3.13893 0.00086 -0.00013 3.13966 0.01814 -3.10873 3.14128 0.01441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001374 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.062242e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 17 18 18 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 17 19 5 6 9 13 16 25 22 26 10 15 16 14 27 13 13 15 15 22 17 19 20 18 21 24 23 22 28 23 29 30 31 32 33 34 35 36 37 38 39 1.7612 1.7542 1.458 1.4613 1.685 1.7914 1.3179 1.453 1.3365 1.4477 1.3584 1.3853 1.3784 1.4251 1.0186 1.3193 1.3414 1.3362 1.3351 1.3222 1.4068 1.4015 1.3698 1.3977 1.3981 1.503 1.3888 1.4204 1.0784 1.3888 1.0837 1.082 1.0937 1.0902 1.0937 1.0863 1.0911 1.0909 1.0904 1.0904 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 9 16 22 10 10 15 3 3 14 8 13 15 3 3 10 9 9 17 8 8 11 4 4 8 1 1 14 17 17 21 2 2 14 16 16 22 18 18 23 7 7 12 19 19 21 18 18 18 31 31 32 4 4 4 34 34 35 7 7 7 37 37 38 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 13 9 13 13 25 26 15 16 16 14 27 27 13 15 22 10 11 11 17 19 19 11 12 12 8 20 20 14 18 18 21 24 24 14 23 23 22 28 28 23 29 29 12 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1974 107.8993 106.9283 105.3638 108.3113 106.2795 117.8343 118.6688 110.838 127.5289 121.6189 120.0726 110.0232 115.2663 99.8662 101.7537 115.3714 119.7901 120.8739 119.0222 122.0731 120.24 117.674 108.5134 123.106 128.38 114.3287 129.4099 116.2605 118.6712 118.4614 122.8575 116.8935 122.04 121.065 120.7002 118.4121 120.8415 118.5514 121.5631 119.8853 122.0295 118.84 119.1222 120.1512 114.7596 125.0891 119.6356 119.9087 120.4504 111.037 110.4652 110.9931 108.5105 107.1987 108.5237 104.9116 109.7909 109.797 110.5924 110.5824 110.9954 110.4054 110.4241 104.7994 110.3047 110.3881 110.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 6 6 13 13 5 5 6 6 9 9 25 25 16 16 16 26 26 22 22 22 15 16 10 10 16 16 10 10 15 15 3 3 27 27 8 8 15 15 13 13 22 22 15 15 9 9 19 19 9 9 17 17 4 4 8 8 1 1 14 14 17 17 24 24 17 17 17 21 21 21 2 2 14 14 16 16 28 28 18 18 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 16 16 25 25 25 22 22 26 26 26 10 10 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 22 22 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 14 27 14 27 14 27 10 11 10 11 10 11 8 20 34 35 36 12 20 37 38 39 13 13 11 12 11 12 4 20 4 20 17 19 17 19 3 11 3 10 8 12 8 11 7 20 1 18 1 18 2 23 2 23 22 28 22 28 21 24 21 24 23 29 23 29 31 32 33 31 32 33 21 30 21 30 7 12 7 12 19 30 19 49.8721 -172.739 -179.3406 -41.9517 -64.5268 72.8622 153.1494 -33.3459 21.0009 -165.4944 -91.7906 81.7142 179.798 0.1604 179.9925 61.1341 -61.1578 -0.2328 179.6679 -60.9436 61.3059 -179.8082 -0.1815 -178.8143 0.6511 -179.0722 179.3778 -0.3454 -1.283 178.4048 -179.7824 -0.0946 93.8195 -87.5125 -41.4813 137.1867 173.2533 -0.3718 -172.7927 0.7611 -0.7837 178.9205 0.5983 -179.0669 179.4323 -0.4575 2.13 -179.0361 -176.5707 2.2633 -4.1081 178.4054 174.6174 -2.8691 179.8618 0.0277 0.23 -179.6041 178.7754 -1.6708 -0.061 179.4929 -1.6319 179.4231 178.8096 -0.1354 60.724 -178.8387 -58.4135 -119.7405 0.6968 121.1219 -176.2394 2.9216 1.3035 -179.5355 -179.8463 0.0487 -0.0094 179.8857 1.0389 -178.1174 179.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0484866427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 405.1518999999998 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6.174468 3.485433 5.355658 1.760572 1.772678 0.000000 6.415979 10.653595 7.150435 2.025736 8.338933 6.820178 6.154950 4.290273 7.689381 4.595125 6.477516 6.040648 5.893680 8.392233 5.575846 3.227911 7.981108 8.973149 9.750272 3.924762 10.225115 5.325588 10.584777 8.919444 1.086317 7.563906 7.143106 3.720268 11.049452 11.626983 8.758028 9.926065 8.234477 0.000000 6.712763 10.915618 7.385508 2.091692 8.360705 7.310752 4.859574 3.962632 8.105773 4.698666 6.111172 5.148262 5.854337 8.638689 5.003659 2.683216 8.145862 8.987429 9.923359 2.861837 10.196551 4.229133 10.631311 8.840858 1.091076 6.279856 7.751366 2.435316 10.937293 11.643397 8.850631 9.761182 7.998146 1.790050 0.000000 5.774812 10.573599 7.319053 2.091639 8.440108 7.332666 4.855826 3.960748 7.665903 4.686110 6.103451 5.147256 5.839381 8.075693 5.000449 2.683390 7.391432 8.165228 9.422534 2.860335 9.479056 4.227289 10.051861 7.851341 1.090905 6.274162 7.173714 2.431123 10.184439 11.109636 7.678888 8.785712 7.072470 1.789801 1.798178 0.000000 5.770431 9.171306 7.436311 6.285683 7.577932 8.548426 2.094175 4.951456 7.660516 6.124814 4.769102 2.694082 5.914897 7.029569 3.958696 5.014497 6.067131 5.782624 7.682289 4.027697 6.550445 2.711408 7.464633 5.144079 6.849926 1.090408 7.918852 4.463578 6.678032 8.210608 5.788026 5.381800 4.099528 7.900327 6.803575 6.557242 0.000000 6.710353 9.566845 7.509068 6.293996 7.496066 8.538835 2.094395 4.960066 8.105792 6.142755 4.783765 2.696055 5.936811 7.672072 3.967309 5.021322 6.966605 6.891803 8.290252 4.032827 7.547776 2.714131 8.226881 6.549673 6.857677 1.090396 8.451164 4.469104 7.772092 8.917654 7.265825 6.851372 5.538891 7.909053 6.569792 6.804943 1.789729 0.000000 7.280606 10.823251 8.790691 6.768031 8.951943 9.780114 2.020662 5.862272 9.190857 7.158340 6.077690 3.753453 7.146188 8.688645 5.081491 5.585623 7.758863 7.550763 9.391314 4.340770 8.337509 3.247804 9.226680 6.863348 7.025756 1.087609 9.401471 4.410766 8.450260 9.960892 7.420472 7.086290 5.799392 8.111859 6.734438 6.727336 1.788349 1.788448 0.000000 C14H13Cl2N5O4S 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2652,.5891,1.9727;4.9116,-.5478,-.6769;1.4671,-2.0553,-.5735;-3.6892,-2.0342,1.1264;2.1171,-1.7235,-1.8357;1.3571,-3.44,-.1198;-4.5092,2.0847,-1.0878;-2.1332,-.981,-.1399;2.2836,-1.2455,.6581;-1.1513,-1.8955,.0719;-.4113,-.1993,-1.2817;-2.4427,1.0876,-1.3005;-.1786,-1.3502,-.6331;2.5493,.1498,.5416;-1.6821,.0475,-.9508;-3.4138,-.9908,.3699;1.6869,1.122,1.0802;1.9213,2.4946,.9586;3.7124,.5956,-.1009;-4.2091,.0717,.0309;3.073,2.8806,.2663;-3.6698,1.0831,-.8079;3.9676,1.9525,-.2506;.9814,3.5178,1.5318;-5.0182,-2.119,1.7075;-4.0439,3.1658,-1.9307;1.9333,-1.547,1.5658;-5.2236,.1538,.3875;3.2805,3.9373,.145;4.8667,2.2798,-.7558;.8975,3.4094,2.6169;1.3341,4.5254,1.3108;-.0238,3.4026,1.1166;-5.0149,-3.0429,2.279;-5.7662,-2.1611,.9144;-5.1904,-1.2637,2.3623;-3.194,3.6693,-1.4688;-3.7702,2.7889,-2.9166;-4.8909,3.8439,-2.0058; 0.2698341 0.1204416 0.1001549 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 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= 674 RedAO= T EigKep= 1.53D-06 NBF= 674 NBsUse= 672 1.00D-06 EigRej= 5.56D-07 NBFU= 672 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 -3.86781640e+00 3.47440131e+00 3.05568158e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 16 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012197559 -0.008338872 0.000519526 0.008698827 0.004355753 -0.012553473 -0.005407553 -0.003895222 0.006367415 0.004792648 -0.006022397 -0.007749844 0.005451209 0.013397752 0.000821139 -0.000019782 -0.005335565 -0.016360874 -0.012328096 -0.002806308 0.006137964 -0.006873343 -0.004141828 0.001885796 0.005480396 -0.005853196 -0.004322499 0.004268123 -0.012711990 -0.012793744 0.009113164 0.012588290 0.003662920 0.004897193 0.010848817 0.004358246 0.006023182 0.005684575 -0.004316629 0.002726292 -0.001145386 0.002971851 -0.005217854 0.003080303 0.005970115 -0.004776504 0.002384383 0.004714499 0.003737080 0.002292265 0.001288599 -0.000275279 -0.000076193 0.002757446 -0.001836996 -0.000561358 0.006004194 -0.005600436 -0.001531642 0.002729426 0.002730366 0.001728938 0.003612913 0.000715128 -0.008780872 -0.006515576 0.004088249 0.002723543 0.001403714 -0.000010529 -0.000305492 0.004619016 -0.008708926 -0.008089916 -0.000099205 -0.000205786 0.010075261 0.007483979 -0.002149215 0.000394835 -0.000552226 0.000749017 0.000890051 0.000130320 0.000441142 0.000231240 0.001014705 0.000798803 0.000482600 -0.000657171 -0.000528430 -0.002039860 -0.000769562 0.001295568 0.000797630 0.001085071 -0.002107799 0.000558445 -0.000797554 0.001274116 -0.000485282 -0.001219832 -0.000290680 0.001769899 -0.000461903 0.001028183 0.000314088 0.001664482 0.001589430 -0.001570479 -0.000156472 0.000303067 -0.000010540 -0.002264523 -0.001666415 -0.000896270 0.000387749 0.016360874 0.005199938 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2434.91486505115 -2434.91550229167 -0.000637240524 -2434.91548886312 0.000013428559 -2434.91551543031 -0.000026567192 -2434.91551585451 -0.000000424207 -2434.91551590045 -0.000000045933 -2434.91551591844 -0.000000017996 -2434.91551591871 -0.000000000264 -2434.91551591864 0.000000000067 -2434.91551591872 -0.000000000075 -2434.91551591908 -0.000000000364 -2434.91551592 11 2.427877746129e+03 -1.176324235692e+04 3.889068108099e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323627825 LenY= 11323137125 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) PT98323.400S 2022-06-15T00:46:07.000 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.405297 0.276004 1.162625 -0.167016 -0.266457 -0.251595 -0.210619 -0.214693 -0.311197 0.406093 -0.026746 -0.225386 -1.337394 -1.176831 0.210332 -0.027851 0.196498 0.563328 0.785955 0.217569 -0.744723 -0.018809 -0.526489 -0.841002 -0.276463 -0.263579 0.408408 0.197226 0.173772 0.188565 0.190737 0.168126 0.188956 0.199027 0.196110 0.194657 0.184509 0.185050 0.188006 -0.00000 -101.57065 -101.56404 -89.10107 -19.19971 -19.18232 -19.15210 -19.15098 -14.44294 -14.37784 -14.37725 -14.33776 -14.33501 -10.32311 -10.30556 -10.30343 -10.27999 -10.25752 -10.25529 -10.25392 -10.23034 -10.22093 -10.20879 -10.20082 -10.19564 -10.19351 -10.16856 -9.48579 -9.47878 -8.16215 -7.25024 -7.24351 -7.24071 -7.24016 -7.23362 -7.23306 -6.12482 -6.12464 -6.12339 -1.15850 -1.14341 -1.10942 -1.10356 -1.04693 -0.97946 -0.97584 -0.95667 -0.90683 -0.88898 -0.87346 -0.84123 -0.81807 -0.78164 -0.76471 -0.75640 -0.73594 -0.71812 -0.69179 -0.67722 -0.65211 -0.64703 -0.62739 -0.60544 -0.59174 -0.56701 -0.56469 -0.55486 -0.54476 -0.53550 -0.52572 -0.51391 -0.50789 -0.50206 -0.48673 -0.48335 -0.48136 -0.47097 -0.45637 -0.45048 -0.44087 -0.43837 -0.43468 -0.41127 -0.40917 -0.40293 -0.40006 -0.39490 -0.39392 -0.38492 -0.37730 -0.37394 -0.37298 -0.36826 -0.36297 -0.35659 -0.35095 -0.34713 -0.34261 -0.33271 -0.33096 -0.32628 -0.32470 -0.31833 -0.31346 -0.27372 -0.26790 -0.26365 -0.25507 -0.06495 -0.04542 -0.04086 -0.03464 -0.01840 -0.00320 0.00154 0.00656 0.01479 0.01602 0.02084 0.02542 0.03084 0.03352 0.03475 0.03718 0.04283 0.04856 0.05086 0.05394 0.05720 0.05848 0.06004 0.06303 0.06651 0.06905 0.07317 0.07702 0.07930 0.08202 0.08586 0.08820 0.09036 0.09315 0.09664 0.09871 0.10362 0.10836 0.10893 0.11524 0.11863 0.12155 0.12214 0.12336 0.12607 0.12721 0.13216 0.13577 0.13779 0.13907 0.14441 0.14737 0.14867 0.15097 0.15531 0.15859 0.16279 0.16367 0.16678 0.16922 0.17095 0.17665 0.17770 0.18001 0.18427 0.18812 0.18972 0.19323 0.19608 0.19718 0.20205 0.20590 0.20793 0.21068 0.21284 0.21502 0.21760 0.21896 0.22220 0.22375 0.22699 0.22903 0.23046 0.23506 0.23850 0.24112 0.24230 0.24413 0.24833 0.25015 0.25209 0.25364 0.25638 0.26270 0.26343 0.26553 0.26920 0.27118 0.27336 0.27612 0.27864 0.28011 0.28395 0.28707 0.29214 0.29721 0.29841 0.30126 0.30249 0.30678 0.31009 0.31169 0.31417 0.31823 0.31991 0.32232 0.32719 0.32815 0.33145 0.33662 0.34287 0.34796 0.35316 0.35605 0.35860 0.36293 0.36505 0.36952 0.37264 0.37706 0.38058 0.38244 0.39053 0.39676 0.40056 0.40717 0.40828 0.42111 0.42424 0.42949 0.43206 0.44279 0.44731 0.44953 0.45387 0.45901 0.45967 0.46479 0.46767 0.47143 0.47393 0.47732 0.49151 0.49888 0.50398 0.51202 0.51378 0.51853 0.52900 0.53302 0.53792 0.54315 0.54792 0.55201 0.56305 0.57214 0.57483 0.57951 0.58338 0.59327 0.60013 0.60291 0.61023 0.61389 0.61443 0.62410 0.63106 0.63636 0.64043 0.65026 0.65249 0.65311 0.66045 0.66405 0.67248 0.67901 0.68256 0.68765 0.69156 0.69667 0.70848 0.71094 0.71345 0.72094 0.72565 0.73591 0.74444 0.75077 0.75210 0.75650 0.76526 0.77657 0.78841 0.78898 0.79528 0.80664 0.81754 0.82524 0.83566 0.84273 0.84295 0.85083 0.85380 0.86625 0.86950 0.87960 0.88577 0.88818 0.89220 0.89492 0.90006 0.90929 0.91276 0.91951 0.92659 0.92841 0.93166 0.93534 0.94799 0.95425 0.95706 0.95943 0.96597 0.97047 0.97778 0.98201 0.99004 0.99398 0.99716 1.00776 1.01284 1.02106 1.02194 1.02532 1.02709 1.03573 1.03970 1.04356 1.04890 1.05378 1.06173 1.06462 1.07037 1.07552 1.07708 1.09081 1.09602 1.10106 1.12404 1.14025 1.14222 1.15600 1.16505 1.16718 1.18285 1.18603 1.19297 1.20769 1.21086 1.22124 1.22338 1.23392 1.24181 1.24910 1.25844 1.26896 1.27015 1.28013 1.28279 1.29699 1.31451 1.31756 1.33981 1.34498 1.34857 1.34960 1.35745 1.36578 1.37965 1.39128 1.39548 1.40949 1.43032 1.43509 1.43912 1.45218 1.46377 1.47303 1.48628 1.49806 1.50518 1.50672 1.51555 1.52932 1.53813 1.54334 1.54537 1.56951 1.57422 1.57690 1.58526 1.59607 1.60298 1.61470 1.61930 1.62516 1.63647 1.64532 1.65441 1.65849 1.67282 1.67782 1.69016 1.69941 1.70603 1.71124 1.71323 1.72429 1.73814 1.74768 1.76456 1.77615 1.78918 1.79394 1.80422 1.80649 1.81982 1.82730 1.83100 1.84808 1.85557 1.85892 1.86363 1.87409 1.87666 1.89326 1.90717 1.92190 1.93668 1.94401 1.95795 1.96944 1.97774 1.98345 1.98953 1.99219 2.00845 2.01095 2.02342 2.03816 2.06190 2.09331 2.10860 2.11119 2.11551 2.12411 2.12830 2.13604 2.14564 2.17539 2.17891 2.18441 2.19952 2.21350 2.22677 2.24673 2.27755 2.28022 2.29022 2.30113 2.32890 2.34685 2.37291 2.38063 2.39392 2.39958 2.40833 2.43039 2.44139 2.45182 2.45310 2.46090 2.46815 2.47300 2.48102 2.49996 2.50292 2.51268 2.53071 2.53796 2.53892 2.54241 2.54944 2.55774 2.56055 2.58233 2.59601 2.60440 2.60928 2.61955 2.62499 2.63564 2.65507 2.66341 2.68655 2.68794 2.69710 2.70681 2.71675 2.73051 2.73540 2.75164 2.75222 2.75824 2.77451 2.78031 2.78072 2.79818 2.80585 2.81779 2.82353 2.82862 2.83540 2.84799 2.85192 2.86218 2.87393 2.87972 2.89029 2.89570 2.90831 2.92792 2.93680 2.94637 2.96735 2.96889 2.98807 2.99628 3.00553 3.00827 3.01688 3.03658 3.03828 3.07553 3.08818 3.10215 3.10607 3.11096 3.13021 3.13966 3.15257 3.17709 3.20592 3.22092 3.22553 3.23676 3.29146 3.32358 3.33364 3.34906 3.35349 3.37535 3.42367 3.46013 3.49371 3.51823 3.52764 3.58496 3.61389 3.62186 3.65161 3.67348 3.75141 3.78189 3.78396 3.78933 3.79523 3.80091 3.81756 3.82413 3.87258 3.88193 3.92862 3.95867 3.96822 4.00632 4.01177 4.04288 4.07107 4.07581 4.09486 4.14166 4.20038 4.26111 4.30158 4.32579 4.44635 4.49129 4.67832 4.69335 4.81996 4.84585 5.00087 5.00876 5.03966 5.07078 5.08158 5.09499 5.11755 5.18634 5.27331 5.29935 5.37903 5.39227 5.41411 5.79046 5.81275 8.20447 9.79855 9.88801 17.36313 17.43522 17.56388 23.47265 23.71602 23.84513 23.86780 23.88543 23.90892 23.91672 23.92162 23.92801 23.95985 23.99621 24.04927 24.10434 24.14750 25.90069 26.21002 26.24609 26.39517 26.67931 26.86379 35.47890 35.53392 35.54606 35.67808 35.72587 49.86964 49.90964 49.94001 49.96230 189.31976 215.79503 215.90156 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040162 0.310174 0.879240 -0.169288 -0.250078 -0.212244 -0.220680 -0.034068 -0.274848 0.208727 -0.022074 -0.195567 -0.827864 -0.902741 -0.047845 -0.079160 0.690466 0.514308 0.604974 0.252737 -0.841250 -0.069689 -0.751668 -0.663337 -0.263738 -0.254031 0.373416 0.199338 0.176729 0.192389 0.198402 0.170438 0.185382 0.201116 0.198424 0.196380 0.187994 0.189060 0.190636 -0.00000 -4.72614534e+00 3.79382844e+00 2.53858027e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0127 9.6429 6.4524 16.7010 -125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534 29.7210 -13.0284 -16.6926 23.9320 1.7655 -9.7534 -302.7337 156.2518 28.6135 -47.9899 9.7573 57.2780 -55.7514 0.5054 3.5182 25.8461 -8025.7019 -3561.8846 -1435.6576 453.3454 -329.1904 89.9431 -89.3506 -0.3379 -84.4899 -1783.8014 -1633.7841 -777.9068 -274.0661 51.4191 -10.4690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2434.9155159 6.513E-9 2.093E-6 23.8748709,-7.3433843,-16.5314866,8.5956385,11.8325599,8.7431367 C01 [X(C14H13Cl2N5O4S1)] -3.8799737 -2.2915626 4.782104 -0.000000358 0.000000188 0.000000532 0.000001113 -0.000002296 -0.000000826 -0.000002608 -0.000001873 -0.000001245 -0.000001334 -0.000002678 0.000001903 0.000002075 -0.000003947 -0.000001592 0.000003014 -0.000003653 0.000002361 -0.000002696 0.000002806 -0.000003785 0.000000883 -0.000001685 -0.000002895 0.000001021 -0.000001895 0.000002677 -0.000001716 -0.000001768 0.000002870 -0.000000677 -0.000004366 -0.000002322 -0.000003762 -0.000000932 -0.000002101 0.000001263 -0.000001146 0.000003254 -0.000000344 -0.000002255 -0.000001779 0.000003562 0.000001344 -0.000002895 0.000003358 -0.000001746 0.000000175 -0.000000231 0.000001030 0.000001905 -0.000000969 0.000001331 0.000000909 0.000000430 0.000000592 0.000003239 -0.000001380 -0.000000973 -0.000000084 -0.000000440 0.000001921 0.000002272 0.000004536 0.000002794 0.000000054 0.000000033 0.000000806 -0.000002383 -0.000000641 0.000002322 -0.000000230 0.000000711 -0.000001277 0.000000747 0.000001112 0.000002695 -0.000002357 -0.000000114 -0.000003195 0.000002982 -0.000000025 -0.000000102 -0.000000670 -0.000000745 0.000002975 -0.000000226 -0.000000144 0.000000572 -0.000000103 -0.000001006 0.000003121 0.000002866 -0.000001314 0.000003969 0.000001389 -0.000001088 0.000003314 0.000000777 0.000000921 -0.000002681 0.000002389 0.000000003 -0.000001157 0.000000753 0.000000630 -0.000000646 0.000002308 -0.000000919 0.000003022 -0.000003067 -0.000000994 0.000002136 -0.000004379 -0.000001161 0.000003333 -0.000003420 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6693,-1.8383,.9525;4.666,1.1615,-1.2678;1.1839,.1821,-2.2992;-3.5711,-2.242,-1.3037;1.6248,1.5716,-2.3248;1.0446,-.5907,-3.5316;-4.4349,.7101,2.3128;-2.1841,-.542,-.7382;2.2683,-.6879,-1.3469;-1.2573,-.8052,-1.6958;-.6341,1.0013,-.4288;-2.5261,1.003,1.0556;-.384,.1482,-1.4333;2.6209,-.2125,-.0506;-1.8021,.5443,.032;-3.3508,-1.2317,-.4867;1.9489,-.6384,1.1096;2.268,-.1682,2.3866;3.684,.6873,.1062;-4.1051,-.7834,.5651;3.3063,.7638,2.4761;-3.6429,.3394,1.3021;4.0174,1.1839,1.3596;1.5303,-.6275,3.6128;-4.7787,-3.025,-1.1041;-4.0404,1.8415,3.1253;2.061,-1.6835,-1.4034;-5.0304,-1.2635,.8413;3.5737,1.1565,3.4501;4.8362,1.8837,1.4622;1.6313,-1.7078,3.7501;1.9185,-.128,4.5007;.4615,-.4105,3.5313;-4.7489,-3.787,-1.8778;-5.6562,-2.3883,-1.2261;-4.7626,-3.483,-.114;-3.0844,1.6453,3.6117;-3.977,2.7437,2.5163;-4.8298,1.9395,3.867; Gaussian 16 GINC-VELLON APULGAR Optimization metosulam CONF210 water EM64L-G16RevC.01 111 C1[X(C14H13Cl2N5O4S)] 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6693,-1.8383,.9525;4.666,1.1615,-1.2678;1.1839,.1821,-2.2992;-3.5711,-2.242,-1.3037;1.6248,1.5716,-2.3248;1.0446,-.5907,-3.5316;-4.4349,.7101,2.3128;-2.1841,-.542,-.7382;2.2683,-.6879,-1.3469;-1.2573,-.8052,-1.6958;-.6341,1.0013,-.4288;-2.5261,1.003,1.0556;-.384,.1482,-1.4333;2.6209,-.2125,-.0506;-1.8021,.5443,.032;-3.3508,-1.2317,-.4867;1.9489,-.6384,1.1096;2.268,-.1682,2.3866;3.684,.6873,.1062;-4.1051,-.7834,.5651;3.3063,.7638,2.4761;-3.6429,.3394,1.3021;4.0174,1.1839,1.3596;1.5303,-.6275,3.6128;-4.7787,-3.025,-1.1041;-4.0404,1.8415,3.1253;2.061,-1.6835,-1.4034;-5.0304,-1.2635,.8413;3.5737,1.1565,3.4501;4.8362,1.8837,1.4622;1.6313,-1.7078,3.7501;1.9185,-.128,4.5007;.4615,-.4105,3.5313;-4.7489,-3.787,-1.8778;-5.6562,-2.3883,-1.2261;-4.7626,-3.483,-.114;-3.0844,1.6453,3.6117;-3.977,2.7437,2.5163;-4.8298,1.9395,3.867; Optimization metosulam CONF210 water 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 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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: "/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyrimidine/metosulam/water/CONF210/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 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 17 18 18 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 17 19 5 6 9 13 16 25 22 26 10 15 16 14 27 13 13 15 15 22 17 19 20 18 21 24 23 22 28 23 29 30 31 32 33 34 35 36 37 38 39 1.7612 1.7542 1.458 1.4613 1.685 1.7914 1.3179 1.453 1.3365 1.4477 1.3584 1.3853 1.3784 1.4251 1.0186 1.3193 1.3414 1.3362 1.3351 1.3222 1.4068 1.4015 1.3698 1.3977 1.3981 1.503 1.3888 1.4204 1.0784 1.3888 1.0837 1.082 1.0937 1.0902 1.0937 1.0863 1.0911 1.0909 1.0904 1.0904 1.0876 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 9 16 22 10 10 15 3 3 14 8 13 15 3 3 10 9 9 17 8 8 11 4 4 8 1 1 14 17 17 21 2 2 14 16 16 22 18 18 23 7 7 12 19 19 21 18 18 18 31 31 32 4 4 4 34 34 35 7 7 7 37 37 38 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 13 9 13 13 25 26 15 16 16 14 27 27 13 15 22 10 11 11 17 19 19 11 12 12 8 20 20 14 18 18 21 24 24 14 23 23 22 28 28 23 29 29 12 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1974 107.8993 106.9283 105.3638 108.3113 106.2795 117.8343 118.6688 110.838 127.5289 121.6189 120.0726 110.0232 115.2663 99.8662 101.7537 115.3714 119.7901 120.8739 119.0222 122.0731 120.24 117.674 108.5134 123.106 128.38 114.3287 129.4099 116.2605 118.6712 118.4614 122.8575 116.8935 122.04 121.065 120.7002 118.4121 120.8415 118.5514 121.5631 119.8853 122.0295 118.84 119.1222 120.1512 114.7596 125.0891 119.6356 119.9087 120.4504 111.037 110.4652 110.9931 108.5105 107.1987 108.5237 104.9116 109.7909 109.797 110.5924 110.5824 110.9954 110.4054 110.4241 104.7994 110.3047 110.3881 110.3982 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 6 6 13 13 5 5 6 6 9 9 25 25 16 16 16 26 26 22 22 22 15 16 10 10 16 16 10 10 15 15 3 3 27 27 8 8 15 15 13 13 22 22 15 15 9 9 19 19 9 9 17 17 4 4 8 8 1 1 14 14 17 17 24 24 17 17 17 21 21 21 2 2 14 14 16 16 28 28 18 18 29 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 16 16 25 25 25 22 22 26 26 26 10 10 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 22 22 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 23 14 27 14 27 14 27 10 11 10 11 10 11 8 20 34 35 36 12 20 37 38 39 13 13 11 12 11 12 4 20 4 20 17 19 17 19 3 11 3 10 8 12 8 11 7 20 1 18 1 18 2 23 2 23 22 28 22 28 21 24 21 24 23 29 23 29 31 32 33 31 32 33 21 30 21 30 7 12 7 12 19 30 19 30 49.8721 -172.739 -179.3406 -41.9517 -64.5268 72.8622 153.1494 -33.3459 21.0009 -165.4944 -91.7906 81.7142 179.798 0.1604 179.9925 61.1341 -61.1578 -0.2328 179.6679 -60.9436 61.3059 -179.8082 -0.1815 -178.8143 0.6511 -179.0722 179.3778 -0.3454 -1.283 178.4048 -179.7824 -0.0946 93.8195 -87.5125 -41.4813 137.1867 173.2533 -0.3718 -172.7927 0.7611 -0.7837 178.9205 0.5983 -179.0669 179.4323 -0.4575 2.13 -179.0361 -176.5707 2.2633 -4.1081 178.4054 174.6174 -2.8691 179.8618 0.0277 0.23 -179.6041 178.7754 -1.6708 -0.061 179.4929 -1.6319 179.4231 178.8096 -0.1354 60.724 -178.8387 -58.4135 -119.7405 0.6968 121.1219 -176.2394 2.9216 1.3035 -179.5355 -179.8463 0.0487 -0.0094 179.8857 1.0389 -178.1174 179.981 0.8247 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00204 0.00223 0.00435 0.00475 0.00623 0.00903 0.01328 0.01362 0.01413 0.01452 0.01519 0.01600 0.01660 0.01730 0.01812 0.01894 0.01959 0.02206 0.02299 0.02453 0.02604 0.02768 0.03161 0.03451 0.04420 0.04525 0.04963 0.05527 0.05717 0.05762 0.08194 0.08239 0.08303 0.08337 0.10732 0.11078 0.11181 0.11498 0.12048 0.12170 0.12373 0.12461 0.12595 0.14577 0.14827 0.14968 0.15568 0.15847 0.16725 0.17011 0.18043 0.18189 0.18500 0.18713 0.18860 0.18932 0.19091 0.19204 0.19462 0.19666 0.20487 0.20574 0.21685 0.22720 0.23311 0.24107 0.24517 0.25083 0.25479 0.25953 0.26917 0.28233 0.29083 0.30546 0.32020 0.32036 0.33127 0.33139 0.33838 0.34003 0.34016 0.34534 0.34585 0.34644 0.34862 0.35451 0.35688 0.35844 0.35940 0.36307 0.36581 0.37274 0.38552 0.39783 0.41178 0.41329 0.42219 0.43634 0.44755 0.45933 0.46420 0.47387 0.48725 0.50574 0.50798 0.52914 0.56573 0.57154 0.58720 0.59313 0.60925 Angle between quadratic step and forces= 73.88 degrees. 1 2 0.00010159 0.00000000 0.00000000 0.00000000 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 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.32817 3.31499 2.75526 2.76151 3.18424 3.38531 2.49046 2.74576 2.52564 2.73574 2.56699 2.61785 2.60478 2.69305 1.92487 2.49313 2.53490 2.52502 2.52293 2.49864 2.65844 2.64843 2.58846 2.64131 2.64210 2.84017 2.62441 2.68410 2.03795 2.62450 2.04783 2.04471 2.06673 2.06024 2.06677 2.05284 2.06183 2.06151 2.06057 2.06055 2.05528 2.11529 1.88320 1.86625 1.83894 1.89039 1.85493 2.05660 2.07116 1.93449 2.22580 2.12265 2.09566 1.92027 2.01178 1.74299 1.77594 2.01361 2.09073 2.10965 2.07733 2.13058 2.09858 2.05380 1.89392 2.14860 2.24065 1.99541 2.25863 2.02913 2.07120 2.06754 2.14427 2.04018 2.13000 2.11298 2.10662 2.06668 2.10908 2.06911 2.12168 2.09239 2.12982 2.07415 2.07908 2.09703 2.00293 2.18322 2.08803 2.09280 2.10226 1.93796 1.92798 1.93719 1.89386 1.87097 1.89410 1.83105 1.91621 1.91632 1.93020 1.93003 1.93723 1.92694 1.92726 1.82909 1.92518 1.92664 1.92681 0.87043 -3.01486 -3.13008 -0.73219 -1.12620 1.27169 2.67296 -0.58200 0.36653 -2.88842 -1.60205 1.42618 3.13807 0.00280 3.14146 1.06699 -1.06740 -0.00406 3.13580 -1.06367 1.06999 -3.13824 -0.00317 -3.12090 0.01136 -3.12540 3.13073 -0.00603 -0.02239 3.11375 -3.13780 -0.00165 1.63746 -1.52738 -0.72398 2.39436 3.02384 -0.00649 -3.01580 0.01328 -0.01368 3.12275 0.01044 -3.12531 3.13168 -0.00798 0.03717 -3.12477 -3.08174 0.03950 -0.07170 3.11376 3.04765 -0.05007 3.13918 0.00048 0.00401 -3.13468 3.12022 -0.02916 -0.00106 3.13274 -0.02848 3.13152 3.12082 -0.00236 1.05983 -3.12132 -1.01951 -2.08987 0.01216 2.11398 -3.07596 0.05099 0.02275 -3.13349 -3.13891 0.00085 -0.00016 3.13960 0.01813 -3.10874 3.14126 0.01439 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00013 -0.00012 0.00013 0.00014 0.00013 -0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00006 0.00007 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00003 -0.00002 0.00002 -0.00003 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00003 -0.00003 -0.00003 -0.00013 -0.00012 0.00013 0.00014 0.00013 -0.00000 0.00004 0.00000 0.00001 -0.00004 -0.00003 -0.00004 -0.00003 0.00000 0.00002 0.00001 0.00001 0.00006 0.00007 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 3.32817 3.31499 2.75525 2.76151 3.18425 3.38530 2.49046 2.74575 2.52564 2.73574 2.56698 2.61785 2.60478 2.69305 1.92487 2.49313 2.53489 2.52501 2.52293 2.49863 2.65844 2.64843 2.58846 2.64131 2.64210 2.84017 2.62441 2.68410 2.03795 2.62451 2.04783 2.04471 2.06673 2.06024 2.06677 2.05284 2.06184 2.06151 2.06057 2.06055 2.05528 2.11529 1.88320 1.86626 1.83894 1.89040 1.85491 2.05660 2.07115 1.93449 2.22580 2.12265 2.09565 1.92025 2.01176 1.74299 1.77594 2.01362 2.09073 2.10965 2.07733 2.13058 2.09859 2.05379 1.89392 2.14860 2.24066 1.99542 2.25862 2.02913 2.07119 2.06754 2.14427 2.04018 2.13000 2.11298 2.10661 2.06668 2.10908 2.06911 2.12167 2.09240 2.12981 2.07415 2.07907 2.09704 2.00293 2.18322 2.08804 2.09280 2.10225 1.93797 1.92798 1.93719 1.89386 1.87097 1.89409 1.83105 1.91621 1.91632 1.93021 1.93002 1.93724 1.92694 1.92726 1.82909 1.92518 1.92664 1.92681 0.87046 -3.01488 -3.13006 -0.73222 -1.12618 1.27166 2.67295 -0.58201 0.36651 -2.88845 -1.60206 1.42616 3.13810 0.00282 3.14144 1.06696 -1.06743 -0.00419 3.13568 -1.06353 1.07013 -3.13811 -0.00317 -3.12086 0.01137 -3.12539 3.13069 -0.00606 -0.02244 3.11372 -3.13779 -0.00164 1.63747 -1.52737 -0.72392 2.39443 3.02383 -0.00649 -3.01579 0.01328 -0.01368 3.12275 0.01047 -3.12527 3.13169 -0.00799 0.03718 -3.12477 -3.08174 0.03950 -0.07172 3.11375 3.04764 -0.05008 3.13920 0.00050 0.00402 -3.13468 3.12023 -0.02916 -0.00105 3.13275 -0.02849 3.13152 3.12082 -0.00236 1.05983 -3.12133 -1.01952 -2.08988 0.01215 2.11396 -3.07594 0.05100 0.02276 -3.13349 -3.13893 0.00084 -0.00018 3.13959 0.01813 -3.10873 3.14126 0.01440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000457 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.588707e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 7 7 8 8 8 9 9 10 11 11 12 12 14 14 16 17 18 18 19 20 20 21 21 23 24 24 24 25 25 25 26 26 26 17 19 5 6 9 13 16 25 22 26 10 15 16 14 27 13 13 15 15 22 17 19 20 18 21 24 23 22 28 23 29 30 31 32 33 34 35 36 37 38 39 1.7612 1.7542 1.458 1.4613 1.685 1.7914 1.3179 1.453 1.3365 1.4477 1.3584 1.3853 1.3784 1.4251 1.0186 1.3193 1.3414 1.3362 1.3351 1.3222 1.4068 1.4015 1.3698 1.3977 1.3981 1.503 1.3888 1.4204 1.0784 1.3888 1.0837 1.082 1.0937 1.0902 1.0937 1.0863 1.0911 1.0909 1.0904 1.0904 1.0876 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 5 5 5 6 6 9 16 22 10 10 15 3 3 14 8 13 15 3 3 10 9 9 17 8 8 11 4 4 8 1 1 14 17 17 21 2 2 14 16 16 22 18 18 23 7 7 12 19 19 21 18 18 18 31 31 32 4 4 4 34 34 35 7 7 7 37 37 38 3 3 3 3 3 3 4 7 8 8 8 9 9 9 10 11 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 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 6 9 13 9 13 13 25 26 15 16 16 14 27 27 13 15 22 10 11 11 17 19 19 11 12 12 8 20 20 14 18 18 21 24 24 14 23 23 22 28 28 23 29 29 12 20 20 21 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 121.1974 107.8993 106.9283 105.3638 108.3113 106.2795 117.8343 118.6688 110.838 127.5289 121.6189 120.0726 110.0232 115.2663 99.8662 101.7537 115.3714 119.7901 120.8739 119.0222 122.0731 120.24 117.674 108.5134 123.106 128.38 114.3287 129.4099 116.2605 118.6712 118.4614 122.8575 116.8935 122.04 121.065 120.7002 118.4121 120.8415 118.5514 121.5631 119.8853 122.0295 118.84 119.1222 120.1512 114.7596 125.0891 119.6356 119.9087 120.4504 111.037 110.4652 110.9931 108.5105 107.1987 108.5237 104.9116 109.7909 109.797 110.5924 110.5824 110.9954 110.4054 110.4241 104.7994 110.3047 110.3881 110.3982 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 5 5 6 6 13 13 5 5 6 6 9 9 25 25 16 16 16 26 26 22 22 22 15 16 10 10 16 16 10 10 15 15 3 3 27 27 8 8 15 15 13 13 22 22 15 15 9 9 19 19 9 9 17 17 4 4 8 8 1 1 14 14 17 17 24 24 17 17 17 21 21 21 2 2 14 14 16 16 28 28 18 18 29 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 9 9 9 9 9 9 13 13 13 13 13 13 16 16 25 25 25 22 22 26 26 26 10 10 15 15 15 15 16 16 16 16 14 14 14 14 13 13 13 13 15 15 15 15 22 22 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 24 24 23 23 23 23 22 22 22 22 23 23 23 14 27 14 27 14 27 10 11 10 11 10 11 8 20 34 35 36 12 20 37 38 39 13 13 11 12 11 12 4 20 4 20 17 19 17 19 3 11 3 10 8 12 8 11 7 20 1 18 1 18 2 23 2 23 22 28 22 28 21 24 21 24 23 29 23 29 31 32 33 31 32 33 21 30 21 30 7 12 7 12 19 30 19 49.8721 -172.739 -179.3406 -41.9517 -64.5268 72.8622 153.1494 -33.3459 21.0009 -165.4944 -91.7906 81.7142 179.798 0.1604 179.9925 61.1341 -61.1578 -0.2328 179.6679 -60.9436 61.3059 -179.8082 -0.1815 -178.8143 0.6511 -179.0722 179.3778 -0.3454 -1.283 178.4048 -179.7824 -0.0946 93.8195 -87.5125 -41.4813 137.1867 173.2533 -0.3718 -172.7927 0.7611 -0.7837 178.9205 0.5983 -179.0669 179.4323 -0.4575 2.13 -179.0361 -176.5707 2.2633 -4.1081 178.4054 174.6174 -2.8691 179.8618 0.0277 0.23 -179.6041 178.7754 -1.6708 -0.061 179.4929 -1.6319 179.4231 178.8096 -0.1354 60.724 -178.8387 -58.4135 -119.7405 0.6968 121.1219 -176.2394 2.9216 1.3035 -179.5355 -179.8463 0.0487 -0.0094 179.8857 1.0389 -178.1174 179.981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 700 A 674 A 674 1088 700 107 107 3011.4231644543 39 39 39 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 -0.0500343765 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.468288 0.000000 3.862672 3.761358 0.000000 4.820226 8.912617 5.429297 0.000000 4.825070 3.245622 1.458019 6.525624 0.000000 4.669530 4.616249 1.461328 5.384657 2.543344 0.000000 5.864957 9.790319 7.288357 4.747664 7.679176 8.116251 0.000000 3.560995 7.078556 3.782120 2.265736 4.636004 4.269621 3.992806 0.000000 3.027821 3.029104 1.685025 6.042798 2.544660 2.505910 7.764035 4.496136 0.000000 3.434012 6.255889 2.701523 2.751703 3.788321 2.952062 5.334998 1.358394 3.544693 0.000000 3.416161 5.368495 2.734015 4.462100 3.003848 3.870409 4.695399 2.209061 3.481387 2.292842 0.000000 4.277224 7.559738 5.068810 4.145909 5.383378 6.027613 2.304293 2.392036 5.622931 3.528427 2.404781 0.000000 3.278388 5.153282 1.791428 3.985934 2.618414 2.643795 5.546060 2.049384 2.782245 1.319309 1.341410 3.393230 0.000000 2.730986 2.748057 2.697559 6.635536 3.057324 3.839982 7.498066 4.865120 1.425103 4.254215 3.494487 5.403052 3.327374 0.000000 3.554164 6.626226 3.805511 3.560426 4.284139 4.700093 3.487277 1.385305 4.470748 2.259007 1.336183 1.335075 2.077257 4.488065 0.000000 4.312802 8.402707 5.083989 1.317893 5.999439 5.385256 3.575344 1.378393 5.710436 2.454870 3.517035 2.837704 3.406148 6.073691 2.412718 0.000000 1.761191 4.034156 3.588603 6.234240 4.096851 4.728719 6.634638 4.528234 2.477719 4.263489 3.424450 4.766827 3.539389 1.406788 4.077976 5.566521 0.000000 2.720605 4.568709 4.822290 7.212094 5.063405 6.058084 6.760615 5.452088 3.769529 5.431323 4.209085 5.111478 4.660994 2.462986 4.755839 6.399797 1.397719 0.000000 4.022785 1.754216 3.505912 7.950119 3.306369 4.672626 8.413391 6.054595 2.450884 5.467220 4.362411 6.290158 4.382793 1.401489 5.488452 7.315806 2.403041 2.817232 0.000000 4.904880 9.169158 6.091751 2.430053 6.835860 6.583206 2.322450 2.333869 6.654652 3.636197 4.027430 2.434108 4.325256 6.778189 2.711152 1.369752 6.080114 6.656782 7.939920 0.000000 4.005803 4.003016 5.258031 8.403651 5.150659 6.560754 7.743118 6.494754 4.219129 6.379135 4.901225 6.007712 5.411208 2.794160 5.667318 7.554943 2.382503 1.398141 2.401049 7.808639 0.000000 4.843519 8.735975 6.024261 3.668660 6.513160 6.797179 1.336510 2.658515 6.558517 3.998557 3.533620 1.322223 4.259013 6.431894 2.245769 2.398623 5.679851 6.030969 7.431927 1.420363 7.060447 0.000000 4.528701 2.706351 4.734834 8.741566 4.410137 5.992539 8.519027 6.770345 3.726682 6.412000 4.986768 6.553047 5.314579 2.426632 6.003187 7.970764 2.768026 2.437888 1.388780 8.394975 1.388827 7.706872 0.000000 3.047026 6.070744 5.977210 7.266536 6.332502 7.160992 6.249996 5.721442 5.014721 5.998587 4.865384 5.064825 5.452465 3.844761 5.029950 6.402756 2.537987 1.502953 4.320096 6.408594 2.526319 5.747688 3.813689 0.000000 5.942919 10.332244 6.875033 1.452991 7.976446 6.762295 5.073903 3.609847 7.428361 4.204503 5.817601 5.095424 5.430568 7.985865 4.784372 2.374070 7.473698 8.366716 9.319972 2.874868 9.619796 4.289416 10.057588 8.234044 0.000000 6.359551 9.775680 7.711872 6.042489 7.865894 8.722826 1.447689 4.904491 8.136252 6.163949 4.994055 2.698153 6.084240 7.660207 4.032584 4.792366 6.788573 6.661935 8.373389 3.667276 7.453705 2.395524 8.275185 6.112822 6.489671 0.000000 2.740617 3.859876 2.247713 5.660598 3.411031 2.599364 7.857236 4.445929 1.018597 3.444978 3.927065 5.857123 3.055192 2.075482 4.684775 5.507410 2.723975 4.086929 3.245550 6.534958 4.753026 6.629184 4.436626 5.153537 6.976403 8.376318 0.000000 5.729684 10.215107 7.111230 2.772707 7.896431 7.515286 2.532826 3.334160 7.641325 4.569792 5.105819 3.384443 5.362427 7.774466 3.787430 2.141418 7.012325 7.540185 8.960218 1.078434 8.734046 2.169540 9.387247 7.150383 2.636411 3.979691 7.450006 0.000000 4.862360 4.842746 6.302014 9.230237 6.109070 7.628506 8.101269 7.319793 5.302626 7.325797 5.725024 6.554806 6.366163 3.877747 6.399878 8.315667 3.367459 2.142617 3.378477 8.429147 1.083665 7.573705 2.137307 2.717523 10.391738 7.651809 5.823294 9.310914 0.000000 5.610384 2.829093 5.512109 9.765001 4.975190 6.740777 9.383735 7.746675 4.593353 7.371179 5.854859 7.425986 6.216655 3.404439 6.921536 8.973890 3.849944 3.414743 2.144293 9.373643 2.150055 8.620080 1.082014 4.675540 11.096300 9.031229 5.351533 10.375001 2.464652 0.000000 2.961257 6.528565 6.353418 7.272650 6.903593 7.390236 6.686634 6.005097 5.236999 6.230279 5.471248 5.647434 5.862948 4.202470 5.539409 6.557304 2.866521 2.152921 4.819531 6.626103 3.246208 6.164507 4.446393 1.093665 8.147748 6.719883 5.171438 7.282640 3.473811 5.329644 0.000000 4.132218 6.518253 6.846467 8.264101 7.040070 8.092942 6.771567 6.666945 5.884799 6.995730 5.664845 5.736040 6.371017 4.605951 5.853557 7.338715 3.429432 2.143196 4.805531 7.225060 2.611581 6.432567 3.999171 1.090233 9.200957 6.424854 6.107235 7.935175 2.343819 4.668255 1.772512 0.000000 2.955012 6.571217 5.904884 6.556923 6.290968 7.089227 5.168609 5.024410 5.209499 5.516541 4.344591 4.129493 5.066971 4.187171 4.275585 5.599245 2.851144 2.152392 4.829164 5.458083 3.253567 4.730457 4.461303 1.093688 7.468688 5.050062 5.341387 6.174468 3.485433 5.355658 1.760572 1.772678 0.000000 6.415979 10.653595 7.150435 2.025736 8.338933 6.820178 6.154950 4.290273 7.689381 4.595125 6.477516 6.040648 5.893680 8.392233 5.575846 3.227911 7.981108 8.973149 9.750272 3.924762 10.225115 5.325588 10.584777 8.919444 1.086317 7.563906 7.143106 3.720268 11.049452 11.626983 8.758028 9.926065 8.234477 0.000000 6.712763 10.915618 7.385508 2.091692 8.360705 7.310752 4.859574 3.962632 8.105773 4.698666 6.111172 5.148262 5.854337 8.638689 5.003659 2.683216 8.145862 8.987429 9.923359 2.861837 10.196551 4.229133 10.631311 8.840858 1.091076 6.279856 7.751366 2.435316 10.937293 11.643397 8.850631 9.761182 7.998146 1.790050 0.000000 5.774812 10.573599 7.319053 2.091639 8.440108 7.332666 4.855826 3.960748 7.665903 4.686110 6.103451 5.147256 5.839381 8.075693 5.000449 2.683390 7.391432 8.165228 9.422534 2.860335 9.479056 4.227289 10.051861 7.851341 1.090905 6.274162 7.173714 2.431123 10.184439 11.109636 7.678888 8.785712 7.072470 1.789801 1.798178 0.000000 5.770431 9.171306 7.436311 6.285683 7.577932 8.548426 2.094175 4.951456 7.660516 6.124814 4.769102 2.694082 5.914897 7.029569 3.958696 5.014497 6.067131 5.782624 7.682289 4.027697 6.550445 2.711408 7.464633 5.144079 6.849926 1.090408 7.918852 4.463578 6.678032 8.210608 5.788026 5.381800 4.099528 7.900327 6.803575 6.557242 0.000000 6.710353 9.566845 7.509068 6.293996 7.496066 8.538835 2.094395 4.960066 8.105792 6.142755 4.783765 2.696055 5.936811 7.672072 3.967309 5.021322 6.966605 6.891803 8.290252 4.032827 7.547776 2.714131 8.226881 6.549673 6.857677 1.090396 8.451164 4.469104 7.772092 8.917654 7.265825 6.851372 5.538891 7.909053 6.569792 6.804943 1.789729 0.000000 7.280606 10.823251 8.790691 6.768031 8.951943 9.780114 2.020662 5.862272 9.190857 7.158340 6.077690 3.753453 7.146188 8.688645 5.081491 5.585623 7.758863 7.550763 9.391314 4.340770 8.337509 3.247804 9.226680 6.863348 7.025756 1.087609 9.401471 4.410766 8.450260 9.960892 7.420472 7.086290 5.799392 8.111859 6.734438 6.727336 1.788349 1.788448 0.000000 C14H13Cl2N5O4S 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2652,.5891,1.9727;4.9116,-.5478,-.6769;1.4671,-2.0553,-.5735;-3.6892,-2.0342,1.1264;2.1171,-1.7235,-1.8357;1.3571,-3.44,-.1198;-4.5092,2.0847,-1.0878;-2.1332,-.981,-.1399;2.2836,-1.2455,.6581;-1.1513,-1.8955,.0719;-.4113,-.1993,-1.2817;-2.4427,1.0876,-1.3005;-.1786,-1.3502,-.6331;2.5493,.1498,.5416;-1.6821,.0475,-.9508;-3.4138,-.9908,.3699;1.6869,1.122,1.0802;1.9213,2.4946,.9586;3.7124,.5956,-.1009;-4.2091,.0717,.0309;3.073,2.8806,.2663;-3.6698,1.0831,-.8079;3.9676,1.9525,-.2506;.9814,3.5178,1.5318;-5.0182,-2.119,1.7075;-4.0439,3.1658,-1.9307;1.9333,-1.547,1.5658;-5.2236,.1538,.3875;3.2805,3.9373,.145;4.8667,2.2798,-.7558;.8975,3.4094,2.6169;1.3341,4.5254,1.3108;-.0238,3.4026,1.1166;-5.0149,-3.0429,2.279;-5.7662,-2.1611,.9144;-5.1904,-1.2637,2.3623;-3.194,3.6693,-1.4688;-3.7702,2.7889,-2.9166;-4.8909,3.8439,-2.0058; 0.2698341 0.1204416 0.1001549 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= 674 RedAO= T EigKep= 1.53D-06 NBF= 674 NBsUse= 672 1.00D-06 EigRej= 5.56D-07 NBFU= 672 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2434.91551591903 -2434.91551591916 -0.000000000132 -2434.91551592 2 2.427877745784e+03 -1.176324235673e+04 3.889068108259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323627825 LenY= 11323137125 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 6.05D-14 1.00D-09 XBig12= 3.23D+02 6.21D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 6.05D-14 1.00D-09 XBig12= 7.74D+01 1.60D+00. 117 vectors produced by pass 2 Test12= 6.05D-14 1.00D-09 XBig12= 6.26D-01 5.37D-02. 117 vectors produced by pass 3 Test12= 6.05D-14 1.00D-09 XBig12= 3.94D-03 3.54D-03. 117 vectors produced by pass 4 Test12= 6.05D-14 1.00D-09 XBig12= 1.67D-05 3.13D-04. 108 vectors produced by pass 5 Test12= 6.05D-14 1.00D-09 XBig12= 4.58D-08 9.69D-06. 67 vectors produced by pass 6 Test12= 6.05D-14 1.00D-09 XBig12= 8.22D-11 4.85D-07. 6 vectors produced by pass 7 Test12= 6.05D-14 1.00D-09 XBig12= 1.30D-13 1.97D-08. 2 vectors produced by pass 8 Test12= 6.05D-14 1.00D-09 XBig12= 2.18D-16 1.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 768 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.222 -32.201 409.298 -59.073 -29.517 283.263 450.078 -33.926 445.834 -70.474 -42.332 315.847 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49701.700S 2022-06-15T02:30:49.000 -101.57065 -101.56404 -89.10107 -19.19971 -19.18232 -19.15210 -19.15098 -14.44294 -14.37784 -14.37725 -14.33776 -14.33501 -10.32311 -10.30556 -10.30343 -10.27999 -10.25752 -10.25529 -10.25392 -10.23034 -10.22093 -10.20879 -10.20082 -10.19564 -10.19351 -10.16856 -9.48579 -9.47878 -8.16215 -7.25024 -7.24351 -7.24071 -7.24016 -7.23362 -7.23306 -6.12482 -6.12464 -6.12339 -1.15850 -1.14341 -1.10942 -1.10356 -1.04693 -0.97946 -0.97584 -0.95667 -0.90683 -0.88898 -0.87346 -0.84123 -0.81807 -0.78164 -0.76471 -0.75640 -0.73594 -0.71812 -0.69179 -0.67722 -0.65211 -0.64703 -0.62739 -0.60544 -0.59174 -0.56701 -0.56469 -0.55486 -0.54476 -0.53550 -0.52572 -0.51391 -0.50789 -0.50206 -0.48673 -0.48335 -0.48136 -0.47097 -0.45637 -0.45048 -0.44087 -0.43837 -0.43468 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1.89326 1.90717 1.92190 1.93668 1.94401 1.95795 1.96944 1.97774 1.98345 1.98953 1.99219 2.00845 2.01095 2.02342 2.03816 2.06190 2.09331 2.10860 2.11119 2.11551 2.12411 2.12830 2.13604 2.14564 2.17539 2.17891 2.18441 2.19952 2.21350 2.22677 2.24673 2.27755 2.28022 2.29022 2.30113 2.32890 2.34685 2.37291 2.38063 2.39392 2.39958 2.40833 2.43039 2.44139 2.45182 2.45310 2.46090 2.46815 2.47300 2.48102 2.49996 2.50292 2.51268 2.53071 2.53796 2.53892 2.54241 2.54944 2.55774 2.56055 2.58233 2.59601 2.60440 2.60928 2.61955 2.62499 2.63564 2.65507 2.66341 2.68655 2.68794 2.69710 2.70681 2.71675 2.73051 2.73540 2.75164 2.75222 2.75824 2.77451 2.78031 2.78072 2.79818 2.80585 2.81779 2.82353 2.82862 2.83540 2.84799 2.85192 2.86218 2.87393 2.87972 2.89029 2.89570 2.90831 2.92792 2.93680 2.94637 2.96735 2.96889 2.98807 2.99628 3.00553 3.00827 3.01688 3.03658 3.03828 3.07553 3.08818 3.10215 3.10607 3.11096 3.13021 3.13966 3.15257 3.17709 3.20592 3.22092 3.22553 3.23676 3.29146 3.32358 3.33364 3.34906 3.35349 3.37535 3.42367 3.46013 3.49371 3.51823 3.52764 3.58496 3.61389 3.62186 3.65161 3.67348 3.75141 3.78189 3.78396 3.78933 3.79523 3.80091 3.81756 3.82413 3.87258 3.88193 3.92862 3.95867 3.96822 4.00632 4.01177 4.04288 4.07107 4.07581 4.09486 4.14166 4.20038 4.26111 4.30158 4.32579 4.44635 4.49129 4.67832 4.69335 4.81996 4.84585 5.00087 5.00876 5.03966 5.07078 5.08158 5.09499 5.11755 5.18634 5.27331 5.29935 5.37903 5.39227 5.41411 5.79046 5.81275 8.20447 9.79855 9.88801 17.36313 17.43522 17.56388 23.47265 23.71602 23.84513 23.86780 23.88543 23.90892 23.91672 23.92162 23.92801 23.95985 23.99621 24.04927 24.10434 24.14750 25.90069 26.21002 26.24609 26.39517 26.67931 26.86379 35.47890 35.53392 35.54606 35.67808 35.72587 49.86964 49.90964 49.94001 49.96230 189.31976 215.79503 215.90156 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040162 0.310174 0.879240 -0.169288 -0.250078 -0.212244 -0.220680 -0.034068 -0.274848 0.208727 -0.022074 -0.195567 -0.827864 -0.902741 -0.047845 -0.079160 0.690466 0.514308 0.604974 0.252737 -0.841250 -0.069689 -0.751668 -0.663337 -0.263738 -0.254031 0.373416 0.199338 0.176729 0.192389 0.198402 0.170438 0.185382 0.201116 0.198424 0.196380 0.187994 0.189060 0.190636 -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 23 24 25 26 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C -0.040162 0.310174 0.879240 -0.169288 -0.250078 -0.212244 -0.220680 -0.034068 0.098568 0.208727 -0.022074 -0.195567 -0.827864 -0.902741 -0.047845 -0.079160 0.690466 0.514308 0.604974 0.452075 -0.664521 -0.069689 -0.559280 -0.109115 0.332183 0.313659 0.00000 -4.72614537e+00 3.79382854e+00 2.53858019e+00 4.35221860e+02 -3.22014266e+01 4.09298078e+02 -5.90734840e+01 -2.95170919e+01 2.83262769e+02 -13.5598 -4.9654 -0.0023 -0.0016 -0.0009 6.7561 15.3864 20.4072 28.2084 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 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7991 18.5883 28.2047 57.7682 77.4526 90.5531 99.3455 109.7385 113.5070 126.5096 149.4849 169.9221 175.4670 189.1955 193.2236 203.9144 218.5129 226.2735 250.4585 263.0681 265.8434 279.4828 290.0521 295.6684 313.2917 329.3140 360.3016 389.4238 403.8019 416.5387 431.0798 451.4476 480.0712 502.9418 520.1363 533.3990 547.7409 576.2845 583.8719 603.2628 640.4908 652.0445 659.4335 703.8908 711.6238 714.0021 736.6178 757.7822 772.0039 800.0573 819.3535 827.4262 834.6036 858.5483 925.4104 972.8115 974.5685 976.2368 984.7707 1056.1895 1059.3851 1063.3530 1082.9410 1101.5067 1168.2211 1170.8113 1178.6501 1179.0920 1191.9509 1215.8323 1224.6293 1234.6615 1242.2186 1264.3014 1271.1193 1277.1895 1298.9833 1320.3142 1370.4393 1379.2184 1399.4640 1409.7240 1424.7745 1458.6164 1468.1038 1472.8543 1474.8303 1475.8614 1477.4782 1480.2539 1481.1709 1489.5448 1495.7677 1526.3950 1554.3865 1595.6339 1614.8159 1641.1819 3033.3150 3055.0206 3055.8577 3086.3095 3123.8154 3138.1736 3140.6899 3166.0329 3181.1841 3187.6159 3210.6959 3252.2900 3496.5071 5.8232 5.6953 7.2525 6.6973 3.9218 7.4183 7.0440 4.5686 5.8287 5.4076 7.5020 3.7737 1.0662 1.6219 3.0580 14.5045 1.5194 5.1906 7.0495 2.2276 8.0912 5.7404 4.3857 7.8747 5.0384 7.3847 6.8555 8.8819 7.4783 6.7291 6.7630 8.0743 5.7951 5.5169 2.2272 5.7842 4.7643 7.6730 4.5023 7.9982 7.7986 6.9996 5.1342 6.8923 6.6681 5.4080 7.1590 5.1906 9.1557 6.5764 1.7188 1.3176 7.8838 3.6069 7.8475 3.7809 1.3373 5.0127 9.5461 1.8155 1.5242 4.0118 10.2766 13.9953 1.2679 1.2633 3.6947 1.4935 1.7399 1.8244 2.1157 6.1835 1.8965 6.1757 8.0792 5.6961 5.5132 5.1688 7.1712 1.7972 2.9567 1.2251 2.1938 1.3544 1.0435 2.7032 1.1477 1.0943 1.1615 1.0507 1.1467 2.6207 1.6429 5.2050 5.8975 6.6201 6.6908 8.1199 1.0374 1.0299 1.0293 1.1010 1.1019 1.1090 1.1101 1.1070 1.1066 1.0904 1.0950 1.0937 1.0759 0.0005 0.0012 0.0034 0.0132 0.0139 0.0358 0.0410 0.0324 0.0442 0.0510 0.0988 0.0642 0.0193 0.0342 0.0673 0.3553 0.0427 0.1566 0.2605 0.0908 0.3369 0.2642 0.2174 0.4056 0.2914 0.4718 0.5244 0.7936 0.7184 0.6879 0.7405 0.9695 0.7869 0.8222 0.3550 0.9696 0.8422 1.5014 0.9043 1.7150 1.8849 1.7534 1.3154 2.0120 1.9896 1.6244 2.2887 1.7561 3.2150 2.4802 0.6799 0.5315 3.2355 1.5664 3.9596 2.1082 0.7483 2.8147 5.4544 1.1932 1.0079 2.6727 7.1008 10.0048 1.0195 1.0203 3.0241 1.2234 1.4564 1.5890 1.8694 5.5537 1.7243 5.8161 7.6912 5.4744 5.4810 5.3088 7.9352 2.0142 3.4118 1.4345 2.6239 1.6978 1.3252 3.4550 1.4708 1.4044 1.4939 1.3564 1.4822 3.4259 2.1657 7.1450 8.3952 9.9307 10.2795 12.8858 5.6240 5.6634 5.6631 6.1790 6.3354 6.4349 6.4515 6.5380 6.5982 6.5281 6.6509 6.8158 7.7501 3.2843 1.9469 0.5813 4.3811 5.0426 3.3464 0.6503 0.0532 0.7476 0.2604 0.7660 9.7884 0.9221 3.4487 3.7899 2.3063 1.0860 2.2480 4.4758 13.4056 1.0312 3.7550 4.7262 2.1345 1.8695 5.6396 19.2927 12.2864 21.6886 14.7585 4.4347 11.7412 48.5026 54.3606 196.9282 38.4263 3.5609 90.3343 52.1313 154.8968 72.3969 32.0292 5.9138 2.4421 108.4740 20.7814 48.9237 13.9454 12.2358 48.4533 94.2384 55.6275 111.2030 55.9861 72.7734 1.6865 0.6696 57.9841 27.5232 49.5797 9.2750 143.4531 71.3632 606.8894 0.8025 0.6178 242.7107 5.4059 241.4139 96.4326 652.9323 43.1347 22.8393 260.2705 85.5849 145.4569 58.7469 42.0167 195.6083 15.0463 413.3506 6.3848 110.4830 68.8055 20.9347 134.5394 29.9534 11.2966 25.6946 25.1085 39.2711 95.3886 156.9165 45.8717 978.4319 17.0054 7.9553 1097.5529 16.7001 32.4980 34.2711 14.7231 21.4041 23.6901 15.2054 17.0651 8.0888 3.9667 0.0507 17.5791 152.8663 -0.02 0.03 -0.05 0.03 -0.06 0.07 -0.01 0.05 -0.07 0.05 0.04 0.10 -0.01 0.11 -0.05 -0.00 0.03 -0.13 -0.11 -0.08 -0.06 -0.02 0.01 -0.01 -0.03 -0.00 -0.03 0.00 0.03 -0.01 -0.06 0.01 -0.08 -0.09 -0.04 -0.07 -0.02 0.03 -0.05 0.01 -0.01 0.02 -0.06 -0.01 -0.06 0.00 0.01 0.04 0.03 0.01 0.02 0.09 0.00 0.07 0.05 -0.03 0.07 -0.03 -0.02 0.02 0.13 -0.02 0.13 -0.08 -0.05 -0.04 0.11 -0.04 0.13 0.12 0.02 0.08 0.09 0.06 0.20 -0.16 -0.11 -0.14 -0.06 -0.02 -0.04 -0.02 -0.02 0.05 0.18 -0.02 0.17 0.14 -0.06 0.17 0.08 -0.02 0.08 0.16 0.01 0.13 0.12 0.07 0.05 0.14 0.10 0.25 0.04 0.01 0.25 0.13 0.11 0.15 -0.16 -0.07 -0.19 -0.19 -0.16 -0.12 -0.18 -0.14 -0.14 0.05 0.12 -0.02 0.03 -0.08 0.03 -0.02 0.04 0.03 -0.07 -0.11 -0.10 -0.03 0.05 0.03 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Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H13Cl2N5O4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 405.1518999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metosulam CONF210 water 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 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 700 A 674 A 674 1088 700 107 107 3011.4231644543 39 39 39 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 -0.0500343765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.468288 0.000000 3.862672 3.761358 0.000000 4.820226 8.912617 5.429297 0.000000 4.825070 3.245622 1.458019 6.525624 0.000000 4.669530 4.616249 1.461328 5.384657 2.543344 0.000000 5.864957 9.790319 7.288357 4.747664 7.679176 8.116251 0.000000 3.560995 7.078556 3.782120 2.265736 4.636004 4.269621 3.992806 0.000000 3.027821 3.029104 1.685025 6.042798 2.544660 2.505910 7.764035 4.496136 0.000000 3.434012 6.255889 2.701523 2.751703 3.788321 2.952062 5.334998 1.358394 3.544693 0.000000 3.416161 5.368495 2.734015 4.462100 3.003848 3.870409 4.695399 2.209061 3.481387 2.292842 0.000000 4.277224 7.559738 5.068810 4.145909 5.383378 6.027613 2.304293 2.392036 5.622931 3.528427 2.404781 0.000000 3.278388 5.153282 1.791428 3.985934 2.618414 2.643795 5.546060 2.049384 2.782245 1.319309 1.341410 3.393230 0.000000 2.730986 2.748057 2.697559 6.635536 3.057324 3.839982 7.498066 4.865120 1.425103 4.254215 3.494487 5.403052 3.327374 0.000000 3.554164 6.626226 3.805511 3.560426 4.284139 4.700093 3.487277 1.385305 4.470748 2.259007 1.336183 1.335075 2.077257 4.488065 0.000000 4.312802 8.402707 5.083989 1.317893 5.999439 5.385256 3.575344 1.378393 5.710436 2.454870 3.517035 2.837704 3.406148 6.073691 2.412718 0.000000 1.761191 4.034156 3.588603 6.234240 4.096851 4.728719 6.634638 4.528234 2.477719 4.263489 3.424450 4.766827 3.539389 1.406788 4.077976 5.566521 0.000000 2.720605 4.568709 4.822290 7.212094 5.063405 6.058084 6.760615 5.452088 3.769529 5.431323 4.209085 5.111478 4.660994 2.462986 4.755839 6.399797 1.397719 0.000000 4.022785 1.754216 3.505912 7.950119 3.306369 4.672626 8.413391 6.054595 2.450884 5.467220 4.362411 6.290158 4.382793 1.401489 5.488452 7.315806 2.403041 2.817232 0.000000 4.904880 9.169158 6.091751 2.430053 6.835860 6.583206 2.322450 2.333869 6.654652 3.636197 4.027430 2.434108 4.325256 6.778189 2.711152 1.369752 6.080114 6.656782 7.939920 0.000000 4.005803 4.003016 5.258031 8.403651 5.150659 6.560754 7.743118 6.494754 4.219129 6.379135 4.901225 6.007712 5.411208 2.794160 5.667318 7.554943 2.382503 1.398141 2.401049 7.808639 0.000000 4.843519 8.735975 6.024261 3.668660 6.513160 6.797179 1.336510 2.658515 6.558517 3.998557 3.533620 1.322223 4.259013 6.431894 2.245769 2.398623 5.679851 6.030969 7.431927 1.420363 7.060447 0.000000 4.528701 2.706351 4.734834 8.741566 4.410137 5.992539 8.519027 6.770345 3.726682 6.412000 4.986768 6.553047 5.314579 2.426632 6.003187 7.970764 2.768026 2.437888 1.388780 8.394975 1.388827 7.706872 0.000000 3.047026 6.070744 5.977210 7.266536 6.332502 7.160992 6.249996 5.721442 5.014721 5.998587 4.865384 5.064825 5.452465 3.844761 5.029950 6.402756 2.537987 1.502953 4.320096 6.408594 2.526319 5.747688 3.813689 0.000000 5.942919 10.332244 6.875033 1.452991 7.976446 6.762295 5.073903 3.609847 7.428361 4.204503 5.817601 5.095424 5.430568 7.985865 4.784372 2.374070 7.473698 8.366716 9.319972 2.874868 9.619796 4.289416 10.057588 8.234044 0.000000 6.359551 9.775680 7.711872 6.042489 7.865894 8.722826 1.447689 4.904491 8.136252 6.163949 4.994055 2.698153 6.084240 7.660207 4.032584 4.792366 6.788573 6.661935 8.373389 3.667276 7.453705 2.395524 8.275185 6.112822 6.489671 0.000000 2.740617 3.859876 2.247713 5.660598 3.411031 2.599364 7.857236 4.445929 1.018597 3.444978 3.927065 5.857123 3.055192 2.075482 4.684775 5.507410 2.723975 4.086929 3.245550 6.534958 4.753026 6.629184 4.436626 5.153537 6.976403 8.376318 0.000000 5.729684 10.215107 7.111230 2.772707 7.896431 7.515286 2.532826 3.334160 7.641325 4.569792 5.105819 3.384443 5.362427 7.774466 3.787430 2.141418 7.012325 7.540185 8.960218 1.078434 8.734046 2.169540 9.387247 7.150383 2.636411 3.979691 7.450006 0.000000 4.862360 4.842746 6.302014 9.230237 6.109070 7.628506 8.101269 7.319793 5.302626 7.325797 5.725024 6.554806 6.366163 3.877747 6.399878 8.315667 3.367459 2.142617 3.378477 8.429147 1.083665 7.573705 2.137307 2.717523 10.391738 7.651809 5.823294 9.310914 0.000000 5.610384 2.829093 5.512109 9.765001 4.975190 6.740777 9.383735 7.746675 4.593353 7.371179 5.854859 7.425986 6.216655 3.404439 6.921536 8.973890 3.849944 3.414743 2.144293 9.373643 2.150055 8.620080 1.082014 4.675540 11.096300 9.031229 5.351533 10.375001 2.464652 0.000000 2.961257 6.528565 6.353418 7.272650 6.903593 7.390236 6.686634 6.005097 5.236999 6.230279 5.471248 5.647434 5.862948 4.202470 5.539409 6.557304 2.866521 2.152921 4.819531 6.626103 3.246208 6.164507 4.446393 1.093665 8.147748 6.719883 5.171438 7.282640 3.473811 5.329644 0.000000 4.132218 6.518253 6.846467 8.264101 7.040070 8.092942 6.771567 6.666945 5.884799 6.995730 5.664845 5.736040 6.371017 4.605951 5.853557 7.338715 3.429432 2.143196 4.805531 7.225060 2.611581 6.432567 3.999171 1.090233 9.200957 6.424854 6.107235 7.935175 2.343819 4.668255 1.772512 0.000000 2.955012 6.571217 5.904884 6.556923 6.290968 7.089227 5.168609 5.024410 5.209499 5.516541 4.344591 4.129493 5.066971 4.187171 4.275585 5.599245 2.851144 2.152392 4.829164 5.458083 3.253567 4.730457 4.461303 1.093688 7.468688 5.050062 5.341387 6.174468 3.485433 5.355658 1.760572 1.772678 0.000000 6.415979 10.653595 7.150435 2.025736 8.338933 6.820178 6.154950 4.290273 7.689381 4.595125 6.477516 6.040648 5.893680 8.392233 5.575846 3.227911 7.981108 8.973149 9.750272 3.924762 10.225115 5.325588 10.584777 8.919444 1.086317 7.563906 7.143106 3.720268 11.049452 11.626983 8.758028 9.926065 8.234477 0.000000 6.712763 10.915618 7.385508 2.091692 8.360705 7.310752 4.859574 3.962632 8.105773 4.698666 6.111172 5.148262 5.854337 8.638689 5.003659 2.683216 8.145862 8.987429 9.923359 2.861837 10.196551 4.229133 10.631311 8.840858 1.091076 6.279856 7.751366 2.435316 10.937293 11.643397 8.850631 9.761182 7.998146 1.790050 0.000000 5.774812 10.573599 7.319053 2.091639 8.440108 7.332666 4.855826 3.960748 7.665903 4.686110 6.103451 5.147256 5.839381 8.075693 5.000449 2.683390 7.391432 8.165228 9.422534 2.860335 9.479056 4.227289 10.051861 7.851341 1.090905 6.274162 7.173714 2.431123 10.184439 11.109636 7.678888 8.785712 7.072470 1.789801 1.798178 0.000000 5.770431 9.171306 7.436311 6.285683 7.577932 8.548426 2.094175 4.951456 7.660516 6.124814 4.769102 2.694082 5.914897 7.029569 3.958696 5.014497 6.067131 5.782624 7.682289 4.027697 6.550445 2.711408 7.464633 5.144079 6.849926 1.090408 7.918852 4.463578 6.678032 8.210608 5.788026 5.381800 4.099528 7.900327 6.803575 6.557242 0.000000 6.710353 9.566845 7.509068 6.293996 7.496066 8.538835 2.094395 4.960066 8.105792 6.142755 4.783765 2.696055 5.936811 7.672072 3.967309 5.021322 6.966605 6.891803 8.290252 4.032827 7.547776 2.714131 8.226881 6.549673 6.857677 1.090396 8.451164 4.469104 7.772092 8.917654 7.265825 6.851372 5.538891 7.909053 6.569792 6.804943 1.789729 0.000000 7.280606 10.823251 8.790691 6.768031 8.951943 9.780114 2.020662 5.862272 9.190857 7.158340 6.077690 3.753453 7.146188 8.688645 5.081491 5.585623 7.758863 7.550763 9.391314 4.340770 8.337509 3.247804 9.226680 6.863348 7.025756 1.087609 9.401471 4.410766 8.450260 9.960892 7.420472 7.086290 5.799392 8.111859 6.734438 6.727336 1.788349 1.788448 0.000000 C14H13Cl2N5O4S 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2652,.5891,1.9727;4.9116,-.5478,-.6769;1.4671,-2.0553,-.5735;-3.6892,-2.0342,1.1264;2.1171,-1.7235,-1.8357;1.3571,-3.44,-.1198;-4.5092,2.0847,-1.0878;-2.1332,-.981,-.1399;2.2836,-1.2455,.6581;-1.1513,-1.8955,.0719;-.4113,-.1993,-1.2817;-2.4427,1.0876,-1.3005;-.1786,-1.3502,-.6331;2.5493,.1498,.5416;-1.6821,.0475,-.9508;-3.4138,-.9908,.3699;1.6869,1.122,1.0802;1.9213,2.4946,.9586;3.7124,.5956,-.1009;-4.2091,.0717,.0309;3.073,2.8806,.2663;-3.6698,1.0831,-.8079;3.9676,1.9525,-.2506;.9814,3.5178,1.5318;-5.0182,-2.119,1.7075;-4.0439,3.1658,-1.9307;1.9333,-1.547,1.5658;-5.2236,.1538,.3875;3.2805,3.9373,.145;4.8667,2.2798,-.7558;.8975,3.4094,2.6169;1.3341,4.5254,1.3108;-.0238,3.4026,1.1166;-5.0149,-3.0429,2.279;-5.7662,-2.1611,.9144;-5.1904,-1.2637,2.3623;-3.194,3.6693,-1.4688;-3.7702,2.7889,-2.9166;-4.8909,3.8439,-2.0058; 0.2698341 0.1204416 0.1001549 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= 674 RedAO= T EigKep= 1.53D-06 NBF= 674 NBsUse= 672 1.00D-06 EigRej= 5.56D-07 NBFU= 672 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2434.91551591922 -2434.91551592 1 2.427877745785e+03 -1.176324235604e+04 3.889068107570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323627825 LenY= 11323137125 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. PT407.300S 2022-06-15T02:31:42.000 -101.57065 -101.56404 -89.10107 -19.19971 -19.18232 -19.15210 -19.15098 -14.44294 -14.37784 -14.37725 -14.33776 -14.33501 -10.32311 -10.30556 -10.30343 -10.27999 -10.25752 -10.25529 -10.25392 -10.23034 -10.22093 -10.20879 -10.20082 -10.19564 -10.19351 -10.16856 -9.48579 -9.47878 -8.16215 -7.25024 -7.24351 -7.24071 -7.24016 -7.23362 -7.23306 -6.12482 -6.12464 -6.12339 -1.15850 -1.14341 -1.10942 -1.10356 -1.04693 -0.97946 -0.97584 -0.95667 -0.90683 -0.88898 -0.87346 -0.84123 -0.81807 -0.78164 -0.76471 -0.75640 -0.73594 -0.71812 -0.69179 -0.67722 -0.65211 -0.64703 -0.62739 -0.60544 -0.59174 -0.56701 -0.56469 -0.55486 -0.54476 -0.53550 -0.52572 -0.51391 -0.50789 -0.50206 -0.48673 -0.48335 -0.48136 -0.47097 -0.45637 -0.45048 -0.44087 -0.43837 -0.43468 -0.41127 -0.40917 -0.40293 -0.40006 -0.39490 -0.39392 -0.38492 -0.37730 -0.37394 -0.37298 -0.36826 -0.36297 -0.35659 -0.35095 -0.34713 -0.34261 -0.33271 -0.33096 -0.32628 -0.32470 -0.31833 -0.31346 -0.27372 -0.26790 -0.26365 -0.25507 -0.06495 -0.04542 -0.04086 -0.03464 -0.01840 -0.00320 0.00154 0.00656 0.01479 0.01602 0.02084 0.02542 0.03084 0.03352 0.03475 0.03718 0.04283 0.04856 0.05086 0.05394 0.05720 0.05848 0.06004 0.06303 0.06651 0.06905 0.07317 0.07702 0.07930 0.08202 0.08586 0.08820 0.09036 0.09315 0.09664 0.09871 0.10362 0.10836 0.10893 0.11524 0.11863 0.12155 0.12214 0.12336 0.12607 0.12721 0.13216 0.13577 0.13779 0.13907 0.14441 0.14737 0.14867 0.15097 0.15531 0.15859 0.16279 0.16367 0.16678 0.16922 0.17095 0.17665 0.17770 0.18001 0.18427 0.18812 0.18972 0.19323 0.19608 0.19718 0.20205 0.20590 0.20793 0.21068 0.21284 0.21502 0.21760 0.21896 0.22220 0.22375 0.22699 0.22903 0.23046 0.23506 0.23850 0.24112 0.24230 0.24413 0.24833 0.25015 0.25209 0.25364 0.25638 0.26270 0.26343 0.26553 0.26920 0.27118 0.27336 0.27612 0.27864 0.28011 0.28395 0.28707 0.29214 0.29721 0.29841 0.30126 0.30249 0.30678 0.31009 0.31169 0.31417 0.31823 0.31991 0.32232 0.32719 0.32815 0.33145 0.33662 0.34287 0.34796 0.35316 0.35605 0.35860 0.36293 0.36505 0.36952 0.37264 0.37706 0.38058 0.38244 0.39053 0.39676 0.40056 0.40717 0.40828 0.42111 0.42424 0.42949 0.43206 0.44279 0.44731 0.44953 0.45387 0.45901 0.45967 0.46479 0.46767 0.47143 0.47393 0.47732 0.49151 0.49888 0.50398 0.51202 0.51378 0.51853 0.52900 0.53302 0.53792 0.54315 0.54792 0.55201 0.56305 0.57214 0.57483 0.57951 0.58338 0.59327 0.60013 0.60291 0.61023 0.61389 0.61443 0.62410 0.63106 0.63636 0.64043 0.65026 0.65249 0.65311 0.66045 0.66405 0.67248 0.67901 0.68256 0.68765 0.69156 0.69667 0.70848 0.71094 0.71345 0.72094 0.72565 0.73591 0.74444 0.75077 0.75210 0.75650 0.76526 0.77657 0.78841 0.78898 0.79528 0.80664 0.81754 0.82524 0.83566 0.84273 0.84295 0.85083 0.85380 0.86625 0.86950 0.87960 0.88577 0.88818 0.89220 0.89492 0.90006 0.90929 0.91276 0.91951 0.92659 0.92841 0.93166 0.93534 0.94799 0.95425 0.95706 0.95943 0.96597 0.97047 0.97778 0.98201 0.99004 0.99398 0.99716 1.00776 1.01284 1.02106 1.02194 1.02532 1.02709 1.03573 1.03970 1.04356 1.04890 1.05378 1.06173 1.06462 1.07037 1.07552 1.07708 1.09081 1.09602 1.10106 1.12404 1.14025 1.14222 1.15600 1.16505 1.16718 1.18285 1.18603 1.19297 1.20769 1.21086 1.22124 1.22338 1.23392 1.24181 1.24910 1.25844 1.26896 1.27015 1.28013 1.28279 1.29699 1.31451 1.31756 1.33981 1.34498 1.34857 1.34960 1.35745 1.36578 1.37965 1.39128 1.39548 1.40949 1.43032 1.43509 1.43912 1.45218 1.46377 1.47303 1.48628 1.49806 1.50518 1.50672 1.51555 1.52932 1.53813 1.54334 1.54537 1.56951 1.57422 1.57690 1.58526 1.59607 1.60298 1.61470 1.61930 1.62516 1.63647 1.64532 1.65441 1.65849 1.67282 1.67782 1.69016 1.69941 1.70603 1.71124 1.71323 1.72429 1.73814 1.74768 1.76456 1.77615 1.78918 1.79394 1.80422 1.80649 1.81982 1.82730 1.83100 1.84808 1.85557 1.85892 1.86363 1.87409 1.87666 1.89326 1.90717 1.92190 1.93668 1.94401 1.95795 1.96944 1.97774 1.98345 1.98953 1.99219 2.00845 2.01095 2.02342 2.03816 2.06190 2.09331 2.10860 2.11119 2.11551 2.12411 2.12830 2.13604 2.14564 2.17539 2.17891 2.18441 2.19952 2.21350 2.22677 2.24673 2.27755 2.28022 2.29022 2.30113 2.32890 2.34685 2.37291 2.38063 2.39392 2.39958 2.40833 2.43039 2.44139 2.45182 2.45310 2.46090 2.46815 2.47300 2.48102 2.49996 2.50292 2.51268 2.53071 2.53796 2.53892 2.54241 2.54944 2.55774 2.56055 2.58233 2.59601 2.60440 2.60928 2.61955 2.62499 2.63564 2.65507 2.66341 2.68655 2.68794 2.69710 2.70681 2.71675 2.73051 2.73540 2.75164 2.75222 2.75824 2.77451 2.78031 2.78072 2.79818 2.80585 2.81779 2.82353 2.82862 2.83540 2.84799 2.85192 2.86218 2.87393 2.87972 2.89029 2.89570 2.90831 2.92792 2.93680 2.94637 2.96735 2.96889 2.98807 2.99628 3.00553 3.00827 3.01688 3.03658 3.03828 3.07553 3.08818 3.10215 3.10607 3.11096 3.13021 3.13966 3.15257 3.17709 3.20592 3.22092 3.22553 3.23676 3.29146 3.32358 3.33364 3.34906 3.35349 3.37535 3.42367 3.46013 3.49371 3.51823 3.52764 3.58496 3.61389 3.62186 3.65161 3.67348 3.75141 3.78189 3.78396 3.78933 3.79523 3.80091 3.81756 3.82413 3.87258 3.88193 3.92862 3.95867 3.96822 4.00632 4.01177 4.04288 4.07107 4.07581 4.09486 4.14166 4.20038 4.26111 4.30158 4.32579 4.44635 4.49129 4.67832 4.69335 4.81996 4.84585 5.00087 5.00876 5.03966 5.07078 5.08158 5.09499 5.11755 5.18634 5.27331 5.29935 5.37903 5.39227 5.41411 5.79046 5.81275 8.20447 9.79855 9.88801 17.36313 17.43522 17.56388 23.47265 23.71602 23.84513 23.86780 23.88543 23.90892 23.91672 23.92162 23.92801 23.95985 23.99621 24.04927 24.10434 24.14750 25.90069 26.21002 26.24609 26.39517 26.67931 26.86379 35.47890 35.53392 35.54606 35.67808 35.72587 49.86964 49.90964 49.94001 49.96230 189.31976 215.79503 215.90156 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040162 0.310174 0.879240 -0.169288 -0.250078 -0.212244 -0.220680 -0.034068 -0.274848 0.208727 -0.022074 -0.195567 -0.827864 -0.902741 -0.047845 -0.079160 0.690466 0.514308 0.604974 0.252737 -0.841250 -0.069689 -0.751668 -0.663337 -0.263738 -0.254031 0.373416 0.199338 0.176729 0.192389 0.198402 0.170438 0.185382 0.201116 0.198424 0.196380 0.187994 0.189060 0.190636 -0.00000 -12.0127 9.6429 6.4524 16.7010 -125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534 29.7210 -13.0284 -16.6926 23.9320 1.7655 -9.7534 -302.7337 156.2518 28.6135 -47.9899 9.7573 57.2780 -55.7514 0.5054 3.5182 25.8461 -8025.7019 -3561.8846 -1435.6576 453.3454 -329.1903 89.9431 -89.3506 -0.3379 -84.4899 -1783.8013 -1633.7841 -777.9068 -274.0661 51.4191 -10.4690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-06-15T00:00:00.000 0 Wavefunction metosulam CONF210 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2434.9155159 RMSD=4.492e-09 Dipole=-3.8799738,-2.2915625,4.7821041 Quadrupole=23.8748717,-7.3433856,-16.5314861,8.5956388,11.8325594,8.7431375 PG=C01 [X(C14H13Cl2N5O4S1)] 0 0.6693182124 -1.8383150616 0.9525168255 0 4.6659758275 1.1615140791 -1.2678259219 0 1.1839105196 0.1820529554 -2.2991811561 0 -3.5710966848 -2.2420281602 -1.3036913735 0 1.6248143274 1.5715726474 -2.3248282115 0 1.0445541701 -0.5907427958 -3.5315962641 0 -4.4348827392 0.7101071363 2.3128103295 0 -2.1840849561 -0.542041161 -0.7381792419 0 2.2682601863 -0.6878566726 -1.34694638 0 -1.2572742531 -0.8052377762 -1.6957721649 0 -0.6341219871 1.0012750656 -0.4287606952 0 -2.5261196186 1.0030226631 1.0555947913 0 -0.3839893248 0.1482066788 -1.4332953373 0 2.6209107253 -0.2124721478 -0.0505800753 0 -1.8021283566 0.544255131 0.031976854 0 -3.3507510139 -1.2316845706 -0.4866868693 0 1.9488715994 -0.6383725221 1.1096024276 0 2.2680287491 -0.1682124601 2.3865931381 0 3.6839584051 0.6872588259 0.1062183972 0 -4.1050746544 -0.7833663386 0.5650870798 0 3.306325795 0.7638369626 2.4761483006 0 -3.6428718568 0.3394118656 1.3020869117 0 4.0173731565 1.1839314963 1.3595587756 0 1.5302774554 -0.627545113 3.6128086308 0 -4.7786611888 -3.0250449882 -1.1040517722 0 -4.0404381627 1.8414824676 3.1253418198 0 2.0610012256 -1.6835472416 -1.4033790155 0 -5.0303761812 -1.2635229955 0.8412876156 0 3.573725193 1.1564926308 3.4501343802 0 4.8362388448 1.883695603 1.4622350988 0 1.6313139207 -1.7078416413 3.7501202042 0 1.9184513272 -0.1279760326 4.5007045019 0 0.4614500857 -0.4104773888 3.5313088912 0 -4.7488825713 -3.786967295 -1.8777906549 0 -5.6562234701 -2.3883004368 -1.226067252 0 -4.7626214127 -3.4829825474 -0.1140466354 0 -3.0844290899 1.6453443022 3.6117226705 0 -3.9770438325 2.743694075 2.5162785608 0 -4.8298429946 1.9395114282 3.8670457054 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H13Cl2N5O4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6693,-1.8383,.9525;4.666,1.1615,-1.2678;1.1839,.1821,-2.2992;-3.5711,-2.242,-1.3037;1.6248,1.5716,-2.3248;1.0446,-.5907,-3.5316;-4.4349,.7101,2.3128;-2.1841,-.542,-.7382;2.2683,-.6879,-1.3469;-1.2573,-.8052,-1.6958;-.6341,1.0013,-.4288;-2.5261,1.003,1.0556;-.384,.1482,-1.4333;2.6209,-.2125,-.0506;-1.8021,.5443,.032;-3.3508,-1.2317,-.4867;1.9489,-.6384,1.1096;2.268,-.1682,2.3866;3.684,.6873,.1062;-4.1051,-.7834,.5651;3.3063,.7638,2.4761;-3.6429,.3394,1.3021;4.0174,1.1839,1.3596;1.5303,-.6275,3.6128;-4.7787,-3.025,-1.1041;-4.0404,1.8415,3.1253;2.061,-1.6835,-1.4034;-5.0304,-1.2635,.8413;3.5737,1.1565,3.4501;4.8362,1.8837,1.4622;1.6313,-1.7078,3.7501;1.9185,-.128,4.5007;.4615,-.4105,3.5313;-4.7489,-3.787,-1.8778;-5.6562,-2.3883,-1.2261;-4.7626,-3.483,-.114;-3.0844,1.6453,3.6117;-3.977,2.7437,2.5163;-4.8298,1.9395,3.867; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 metosulam CONF210 water 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 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 700 A 674 A 674 1088 700 107 107 3011.4231644543 39 39 39 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 -0.0500343765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.468288 0.000000 3.862672 3.761358 0.000000 4.820226 8.912617 5.429297 0.000000 4.825070 3.245622 1.458019 6.525624 0.000000 4.669530 4.616249 1.461328 5.384657 2.543344 0.000000 5.864957 9.790319 7.288357 4.747664 7.679176 8.116251 0.000000 3.560995 7.078556 3.782120 2.265736 4.636004 4.269621 3.992806 0.000000 3.027821 3.029104 1.685025 6.042798 2.544660 2.505910 7.764035 4.496136 0.000000 3.434012 6.255889 2.701523 2.751703 3.788321 2.952062 5.334998 1.358394 3.544693 0.000000 3.416161 5.368495 2.734015 4.462100 3.003848 3.870409 4.695399 2.209061 3.481387 2.292842 0.000000 4.277224 7.559738 5.068810 4.145909 5.383378 6.027613 2.304293 2.392036 5.622931 3.528427 2.404781 0.000000 3.278388 5.153282 1.791428 3.985934 2.618414 2.643795 5.546060 2.049384 2.782245 1.319309 1.341410 3.393230 0.000000 2.730986 2.748057 2.697559 6.635536 3.057324 3.839982 7.498066 4.865120 1.425103 4.254215 3.494487 5.403052 3.327374 0.000000 3.554164 6.626226 3.805511 3.560426 4.284139 4.700093 3.487277 1.385305 4.470748 2.259007 1.336183 1.335075 2.077257 4.488065 0.000000 4.312802 8.402707 5.083989 1.317893 5.999439 5.385256 3.575344 1.378393 5.710436 2.454870 3.517035 2.837704 3.406148 6.073691 2.412718 0.000000 1.761191 4.034156 3.588603 6.234240 4.096851 4.728719 6.634638 4.528234 2.477719 4.263489 3.424450 4.766827 3.539389 1.406788 4.077976 5.566521 0.000000 2.720605 4.568709 4.822290 7.212094 5.063405 6.058084 6.760615 5.452088 3.769529 5.431323 4.209085 5.111478 4.660994 2.462986 4.755839 6.399797 1.397719 0.000000 4.022785 1.754216 3.505912 7.950119 3.306369 4.672626 8.413391 6.054595 2.450884 5.467220 4.362411 6.290158 4.382793 1.401489 5.488452 7.315806 2.403041 2.817232 0.000000 4.904880 9.169158 6.091751 2.430053 6.835860 6.583206 2.322450 2.333869 6.654652 3.636197 4.027430 2.434108 4.325256 6.778189 2.711152 1.369752 6.080114 6.656782 7.939920 0.000000 4.005803 4.003016 5.258031 8.403651 5.150659 6.560754 7.743118 6.494754 4.219129 6.379135 4.901225 6.007712 5.411208 2.794160 5.667318 7.554943 2.382503 1.398141 2.401049 7.808639 0.000000 4.843519 8.735975 6.024261 3.668660 6.513160 6.797179 1.336510 2.658515 6.558517 3.998557 3.533620 1.322223 4.259013 6.431894 2.245769 2.398623 5.679851 6.030969 7.431927 1.420363 7.060447 0.000000 4.528701 2.706351 4.734834 8.741566 4.410137 5.992539 8.519027 6.770345 3.726682 6.412000 4.986768 6.553047 5.314579 2.426632 6.003187 7.970764 2.768026 2.437888 1.388780 8.394975 1.388827 7.706872 0.000000 3.047026 6.070744 5.977210 7.266536 6.332502 7.160992 6.249996 5.721442 5.014721 5.998587 4.865384 5.064825 5.452465 3.844761 5.029950 6.402756 2.537987 1.502953 4.320096 6.408594 2.526319 5.747688 3.813689 0.000000 5.942919 10.332244 6.875033 1.452991 7.976446 6.762295 5.073903 3.609847 7.428361 4.204503 5.817601 5.095424 5.430568 7.985865 4.784372 2.374070 7.473698 8.366716 9.319972 2.874868 9.619796 4.289416 10.057588 8.234044 0.000000 6.359551 9.775680 7.711872 6.042489 7.865894 8.722826 1.447689 4.904491 8.136252 6.163949 4.994055 2.698153 6.084240 7.660207 4.032584 4.792366 6.788573 6.661935 8.373389 3.667276 7.453705 2.395524 8.275185 6.112822 6.489671 0.000000 2.740617 3.859876 2.247713 5.660598 3.411031 2.599364 7.857236 4.445929 1.018597 3.444978 3.927065 5.857123 3.055192 2.075482 4.684775 5.507410 2.723975 4.086929 3.245550 6.534958 4.753026 6.629184 4.436626 5.153537 6.976403 8.376318 0.000000 5.729684 10.215107 7.111230 2.772707 7.896431 7.515286 2.532826 3.334160 7.641325 4.569792 5.105819 3.384443 5.362427 7.774466 3.787430 2.141418 7.012325 7.540185 8.960218 1.078434 8.734046 2.169540 9.387247 7.150383 2.636411 3.979691 7.450006 0.000000 4.862360 4.842746 6.302014 9.230237 6.109070 7.628506 8.101269 7.319793 5.302626 7.325797 5.725024 6.554806 6.366163 3.877747 6.399878 8.315667 3.367459 2.142617 3.378477 8.429147 1.083665 7.573705 2.137307 2.717523 10.391738 7.651809 5.823294 9.310914 0.000000 5.610384 2.829093 5.512109 9.765001 4.975190 6.740777 9.383735 7.746675 4.593353 7.371179 5.854859 7.425986 6.216655 3.404439 6.921536 8.973890 3.849944 3.414743 2.144293 9.373643 2.150055 8.620080 1.082014 4.675540 11.096300 9.031229 5.351533 10.375001 2.464652 0.000000 2.961257 6.528565 6.353418 7.272650 6.903593 7.390236 6.686634 6.005097 5.236999 6.230279 5.471248 5.647434 5.862948 4.202470 5.539409 6.557304 2.866521 2.152921 4.819531 6.626103 3.246208 6.164507 4.446393 1.093665 8.147748 6.719883 5.171438 7.282640 3.473811 5.329644 0.000000 4.132218 6.518253 6.846467 8.264101 7.040070 8.092942 6.771567 6.666945 5.884799 6.995730 5.664845 5.736040 6.371017 4.605951 5.853557 7.338715 3.429432 2.143196 4.805531 7.225060 2.611581 6.432567 3.999171 1.090233 9.200957 6.424854 6.107235 7.935175 2.343819 4.668255 1.772512 0.000000 2.955012 6.571217 5.904884 6.556923 6.290968 7.089227 5.168609 5.024410 5.209499 5.516541 4.344591 4.129493 5.066971 4.187171 4.275585 5.599245 2.851144 2.152392 4.829164 5.458083 3.253567 4.730457 4.461303 1.093688 7.468688 5.050062 5.341387 6.174468 3.485433 5.355658 1.760572 1.772678 0.000000 6.415979 10.653595 7.150435 2.025736 8.338933 6.820178 6.154950 4.290273 7.689381 4.595125 6.477516 6.040648 5.893680 8.392233 5.575846 3.227911 7.981108 8.973149 9.750272 3.924762 10.225115 5.325588 10.584777 8.919444 1.086317 7.563906 7.143106 3.720268 11.049452 11.626983 8.758028 9.926065 8.234477 0.000000 6.712763 10.915618 7.385508 2.091692 8.360705 7.310752 4.859574 3.962632 8.105773 4.698666 6.111172 5.148262 5.854337 8.638689 5.003659 2.683216 8.145862 8.987429 9.923359 2.861837 10.196551 4.229133 10.631311 8.840858 1.091076 6.279856 7.751366 2.435316 10.937293 11.643397 8.850631 9.761182 7.998146 1.790050 0.000000 5.774812 10.573599 7.319053 2.091639 8.440108 7.332666 4.855826 3.960748 7.665903 4.686110 6.103451 5.147256 5.839381 8.075693 5.000449 2.683390 7.391432 8.165228 9.422534 2.860335 9.479056 4.227289 10.051861 7.851341 1.090905 6.274162 7.173714 2.431123 10.184439 11.109636 7.678888 8.785712 7.072470 1.789801 1.798178 0.000000 5.770431 9.171306 7.436311 6.285683 7.577932 8.548426 2.094175 4.951456 7.660516 6.124814 4.769102 2.694082 5.914897 7.029569 3.958696 5.014497 6.067131 5.782624 7.682289 4.027697 6.550445 2.711408 7.464633 5.144079 6.849926 1.090408 7.918852 4.463578 6.678032 8.210608 5.788026 5.381800 4.099528 7.900327 6.803575 6.557242 0.000000 6.710353 9.566845 7.509068 6.293996 7.496066 8.538835 2.094395 4.960066 8.105792 6.142755 4.783765 2.696055 5.936811 7.672072 3.967309 5.021322 6.966605 6.891803 8.290252 4.032827 7.547776 2.714131 8.226881 6.549673 6.857677 1.090396 8.451164 4.469104 7.772092 8.917654 7.265825 6.851372 5.538891 7.909053 6.569792 6.804943 1.789729 0.000000 7.280606 10.823251 8.790691 6.768031 8.951943 9.780114 2.020662 5.862272 9.190857 7.158340 6.077690 3.753453 7.146188 8.688645 5.081491 5.585623 7.758863 7.550763 9.391314 4.340770 8.337509 3.247804 9.226680 6.863348 7.025756 1.087609 9.401471 4.410766 8.450260 9.960892 7.420472 7.086290 5.799392 8.111859 6.734438 6.727336 1.788349 1.788448 0.000000 C14H13Cl2N5O4S 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2652,.5891,1.9727;4.9116,-.5478,-.6769;1.4671,-2.0553,-.5735;-3.6892,-2.0342,1.1264;2.1171,-1.7235,-1.8357;1.3571,-3.44,-.1198;-4.5092,2.0847,-1.0878;-2.1332,-.981,-.1399;2.2836,-1.2455,.6581;-1.1513,-1.8955,.0719;-.4113,-.1993,-1.2817;-2.4427,1.0876,-1.3005;-.1786,-1.3502,-.6331;2.5493,.1498,.5416;-1.6821,.0475,-.9508;-3.4138,-.9908,.3699;1.6869,1.122,1.0802;1.9213,2.4946,.9586;3.7124,.5956,-.1009;-4.2091,.0717,.0309;3.073,2.8806,.2663;-3.6698,1.0831,-.8079;3.9676,1.9525,-.2506;.9814,3.5178,1.5318;-5.0182,-2.119,1.7075;-4.0439,3.1658,-1.9307;1.9333,-1.547,1.5658;-5.2236,.1538,.3875;3.2805,3.9373,.145;4.8667,2.2798,-.7558;.8975,3.4094,2.6169;1.3341,4.5254,1.3108;-.0238,3.4026,1.1166;-5.0149,-3.0429,2.279;-5.7662,-2.1611,.9144;-5.1904,-1.2637,2.3623;-3.194,3.6693,-1.4688;-3.7702,2.7889,-2.9166;-4.8909,3.8439,-2.0058; 0.2698341 0.1204416 0.1001549 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= 674 RedAO= T EigKep= 1.53D-06 NBF= 674 NBsUse= 672 1.00D-06 EigRej= 5.56D-07 NBFU= 672 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= 691 691 691 691 691 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2434.91551591921 -2434.91551591892 0.000000000290 -2434.91551592 2 2.427877745818e+03 -1.176324235652e+04 3.889068108016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323627825 LenY= 11323137125 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 4.5477 272.63 0.0458 0.000 106 111 -0.10967 107 108 0.66626 107 109 -0.14196 -2434.74839020 2 Singlet-A 4.7804 259.36 0.1077 0.000 105 108 -0.25580 106 108 0.63540 3 Singlet-A 4.9335 251.31 0.0316 0.000 104 108 -0.17145 105 108 0.62066 105 110 0.10416 106 108 0.21528 4 Singlet-A 4.9474 250.61 0.0054 0.000 104 111 0.11530 105 111 -0.14656 106 111 0.18330 107 108 0.20881 107 109 0.56286 107 110 0.16916 107 111 0.11519 5 Singlet-A 5.0438 245.81 0.0567 0.000 104 108 0.58341 105 108 0.12804 105 110 -0.18110 106 108 0.13868 106 110 -0.22492 6 Singlet-A 5.3099 233.50 0.0248 0.000 104 108 0.10683 105 109 -0.19993 106 109 0.46655 106 110 0.20454 107 110 0.33171 107 111 -0.18084 107 112 0.13732 7 Singlet-A 5.3327 232.50 0.0378 0.000 104 108 -0.11797 106 109 -0.18391 106 110 -0.18755 107 109 -0.24157 107 110 0.56206 107 111 0.13976 8 Singlet-A 5.4227 228.64 0.1275 0.000 104 109 -0.14121 105 109 0.34677 105 110 0.15861 106 109 0.39160 106 110 -0.19318 107 109 -0.10083 107 111 0.17874 107 112 -0.26659 9 Singlet-A 5.4448 227.71 0.1247 0.000 104 108 -0.21393 104 109 0.17040 105 109 0.21476 105 110 -0.20545 106 109 0.15285 106 110 -0.28077 107 111 -0.29111 107 112 0.31394 10 Singlet-A 5.5201 224.60 0.0284 0.000 104 108 0.11203 104 109 -0.23880 105 109 0.25275 105 110 0.21574 106 110 0.12698 107 111 0.19437 107 112 0.45727 PT20667.800S 2022-06-15T03:14:52.000 -101.57065 -101.56404 -89.10107 -19.19971 -19.18232 -19.15210 -19.15098 -14.44294 -14.37784 -14.37725 -14.33776 -14.33501 -10.32311 -10.30556 -10.30343 -10.27999 -10.25752 -10.25529 -10.25392 -10.23034 -10.22093 -10.20879 -10.20082 -10.19564 -10.19351 -10.16856 -9.48579 -9.47878 -8.16215 -7.25024 -7.24351 -7.24071 -7.24016 -7.23362 -7.23306 -6.12482 -6.12464 -6.12339 -1.15850 -1.14341 -1.10942 -1.10356 -1.04693 -0.97946 -0.97584 -0.95667 -0.90683 -0.88898 -0.87346 -0.84123 -0.81807 -0.78164 -0.76471 -0.75640 -0.73594 -0.71812 -0.69179 -0.67722 -0.65211 -0.64703 -0.62739 -0.60544 -0.59174 -0.56701 -0.56469 -0.55486 -0.54476 -0.53550 -0.52572 -0.51391 -0.50789 -0.50206 -0.48673 -0.48335 -0.48136 -0.47097 -0.45637 -0.45048 -0.44087 -0.43837 -0.43468 -0.41127 -0.40917 -0.40293 -0.40006 -0.39490 -0.39392 -0.38492 -0.37730 -0.37394 -0.37298 -0.36826 -0.36297 -0.35659 -0.35095 -0.34713 -0.34261 -0.33271 -0.33096 -0.32628 -0.32470 -0.31833 -0.31346 -0.27372 -0.26790 -0.26365 -0.25507 -0.06495 -0.04542 -0.04086 -0.03464 -0.01840 -0.00320 0.00154 0.00656 0.01479 0.01602 0.02084 0.02542 0.03084 0.03352 0.03475 0.03718 0.04283 0.04856 0.05086 0.05394 0.05720 0.05848 0.06004 0.06303 0.06651 0.06905 0.07317 0.07702 0.07930 0.08202 0.08586 0.08820 0.09036 0.09315 0.09664 0.09871 0.10362 0.10836 0.10893 0.11524 0.11863 0.12155 0.12214 0.12336 0.12607 0.12721 0.13216 0.13577 0.13779 0.13907 0.14441 0.14737 0.14867 0.15097 0.15531 0.15859 0.16279 0.16367 0.16678 0.16922 0.17095 0.17665 0.17770 0.18001 0.18427 0.18812 0.18972 0.19323 0.19608 0.19718 0.20205 0.20590 0.20793 0.21068 0.21284 0.21502 0.21760 0.21896 0.22220 0.22375 0.22699 0.22903 0.23046 0.23506 0.23850 0.24112 0.24230 0.24413 0.24833 0.25015 0.25209 0.25364 0.25638 0.26270 0.26343 0.26553 0.26920 0.27118 0.27336 0.27612 0.27864 0.28011 0.28395 0.28707 0.29214 0.29721 0.29841 0.30126 0.30249 0.30678 0.31009 0.31169 0.31417 0.31823 0.31991 0.32232 0.32719 0.32815 0.33145 0.33662 0.34287 0.34796 0.35316 0.35605 0.35860 0.36293 0.36505 0.36952 0.37264 0.37706 0.38058 0.38244 0.39053 0.39676 0.40056 0.40717 0.40828 0.42111 0.42424 0.42949 0.43206 0.44279 0.44731 0.44953 0.45387 0.45901 0.45967 0.46479 0.46767 0.47143 0.47393 0.47732 0.49151 0.49888 0.50398 0.51202 0.51378 0.51853 0.52900 0.53302 0.53792 0.54315 0.54792 0.55201 0.56305 0.57214 0.57483 0.57951 0.58338 0.59327 0.60013 0.60291 0.61023 0.61389 0.61443 0.62410 0.63106 0.63636 0.64043 0.65026 0.65249 0.65311 0.66045 0.66405 0.67248 0.67901 0.68256 0.68765 0.69156 0.69667 0.70848 0.71094 0.71345 0.72094 0.72565 0.73591 0.74444 0.75077 0.75210 0.75650 0.76526 0.77657 0.78841 0.78898 0.79528 0.80664 0.81754 0.82524 0.83566 0.84273 0.84295 0.85083 0.85380 0.86625 0.86950 0.87960 0.88577 0.88818 0.89220 0.89492 0.90006 0.90929 0.91276 0.91951 0.92659 0.92841 0.93166 0.93534 0.94799 0.95425 0.95706 0.95943 0.96597 0.97047 0.97778 0.98201 0.99004 0.99398 0.99716 1.00776 1.01284 1.02106 1.02194 1.02532 1.02709 1.03573 1.03970 1.04356 1.04890 1.05378 1.06173 1.06462 1.07037 1.07552 1.07708 1.09081 1.09602 1.10106 1.12404 1.14025 1.14222 1.15600 1.16505 1.16718 1.18285 1.18603 1.19297 1.20769 1.21086 1.22124 1.22338 1.23392 1.24181 1.24910 1.25844 1.26896 1.27015 1.28013 1.28279 1.29699 1.31451 1.31756 1.33981 1.34498 1.34857 1.34960 1.35745 1.36578 1.37965 1.39128 1.39548 1.40949 1.43032 1.43509 1.43912 1.45218 1.46377 1.47303 1.48628 1.49806 1.50518 1.50672 1.51555 1.52932 1.53813 1.54334 1.54537 1.56951 1.57422 1.57690 1.58526 1.59607 1.60298 1.61470 1.61930 1.62516 1.63647 1.64532 1.65441 1.65849 1.67282 1.67782 1.69016 1.69941 1.70603 1.71124 1.71323 1.72429 1.73814 1.74768 1.76456 1.77615 1.78918 1.79394 1.80422 1.80649 1.81982 1.82730 1.83100 1.84808 1.85557 1.85892 1.86363 1.87409 1.87666 1.89326 1.90717 1.92190 1.93668 1.94401 1.95795 1.96944 1.97774 1.98345 1.98953 1.99219 2.00845 2.01095 2.02342 2.03816 2.06190 2.09331 2.10860 2.11119 2.11551 2.12411 2.12830 2.13604 2.14564 2.17539 2.17891 2.18441 2.19952 2.21350 2.22677 2.24673 2.27755 2.28022 2.29022 2.30113 2.32890 2.34685 2.37291 2.38063 2.39392 2.39958 2.40833 2.43039 2.44139 2.45182 2.45310 2.46090 2.46815 2.47300 2.48102 2.49996 2.50292 2.51268 2.53071 2.53796 2.53892 2.54241 2.54944 2.55774 2.56055 2.58233 2.59601 2.60440 2.60928 2.61955 2.62499 2.63564 2.65507 2.66341 2.68655 2.68794 2.69710 2.70681 2.71675 2.73051 2.73540 2.75164 2.75222 2.75824 2.77451 2.78031 2.78072 2.79818 2.80585 2.81779 2.82353 2.82862 2.83540 2.84799 2.85192 2.86218 2.87393 2.87972 2.89029 2.89570 2.90831 2.92792 2.93680 2.94637 2.96735 2.96889 2.98807 2.99628 3.00553 3.00827 3.01688 3.03658 3.03828 3.07553 3.08818 3.10215 3.10607 3.11096 3.13021 3.13966 3.15257 3.17709 3.20592 3.22092 3.22553 3.23676 3.29146 3.32358 3.33364 3.34906 3.35349 3.37535 3.42367 3.46013 3.49371 3.51823 3.52764 3.58496 3.61389 3.62186 3.65161 3.67348 3.75141 3.78189 3.78396 3.78933 3.79523 3.80091 3.81756 3.82413 3.87258 3.88193 3.92862 3.95867 3.96822 4.00632 4.01177 4.04288 4.07107 4.07581 4.09486 4.14166 4.20038 4.26111 4.30158 4.32579 4.44635 4.49129 4.67832 4.69335 4.81996 4.84585 5.00087 5.00876 5.03966 5.07078 5.08158 5.09499 5.11755 5.18634 5.27331 5.29935 5.37903 5.39227 5.41411 5.79046 5.81275 8.20447 9.79855 9.88801 17.36313 17.43522 17.56388 23.47265 23.71602 23.84513 23.86780 23.88543 23.90892 23.91672 23.92162 23.92801 23.95985 23.99621 24.04927 24.10434 24.14750 25.90069 26.21002 26.24609 26.39517 26.67931 26.86379 35.47890 35.53392 35.54606 35.67808 35.72587 49.86964 49.90964 49.94001 49.96230 189.31976 215.79503 215.90156 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.040162 0.310174 0.879240 -0.169288 -0.250078 -0.212244 -0.220680 -0.034068 -0.274848 0.208727 -0.022074 -0.195567 -0.827864 -0.902741 -0.047845 -0.079160 0.690466 0.514308 0.604974 0.252737 -0.841250 -0.069689 -0.751668 -0.663337 -0.263738 -0.254031 0.373416 0.199338 0.176729 0.192389 0.198402 0.170438 0.185382 0.201116 0.198424 0.196380 0.187994 0.189060 0.190636 -0.00000 -12.0127 9.6429 6.4524 16.7010 -125.1793 -167.9287 -171.5929 23.9320 1.7655 -9.7534 29.7210 -13.0284 -16.6926 23.9320 1.7655 -9.7534 -302.7337 156.2518 28.6135 -47.9899 9.7573 57.2780 -55.7514 0.5054 3.5182 25.8461 -8025.7019 -3561.8846 -1435.6576 453.3454 -329.1903 89.9431 -89.3506 -0.3379 -84.4899 -1783.8014 -1633.7841 -777.9068 -274.0661 51.4191 -10.4690 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-06-15T00:00:00.000 0 Electronic spectrum metosulam CONF210 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2434.9155159 RMSD=5.839e-10 PG=C01 [X(C14H13Cl2N5O4S1)] 0 0.6693182124 -1.8383150616 0.9525168255 0 4.6659758275 1.1615140791 -1.2678259219 0 1.1839105196 0.1820529554 -2.2991811561 0 -3.5710966848 -2.2420281602 -1.3036913735 0 1.6248143274 1.5715726474 -2.3248282115 0 1.0445541701 -0.5907427958 -3.5315962641 0 -4.4348827392 0.7101071363 2.3128103295 0 -2.1840849561 -0.542041161 -0.7381792419 0 2.2682601863 -0.6878566726 -1.34694638 0 -1.2572742531 -0.8052377762 -1.6957721649 0 -0.6341219871 1.0012750656 -0.4287606952 0 -2.5261196186 1.0030226631 1.0555947913 0 -0.3839893248 0.1482066788 -1.4332953373 0 2.6209107253 -0.2124721478 -0.0505800753 0 -1.8021283566 0.544255131 0.031976854 0 -3.3507510139 -1.2316845706 -0.4866868693 0 1.9488715994 -0.6383725221 1.1096024276 0 2.2680287491 -0.1682124601 2.3865931381 0 3.6839584051 0.6872588259 0.1062183972 0 -4.1050746544 -0.7833663386 0.5650870798 0 3.306325795 0.7638369626 2.4761483006 0 -3.6428718568 0.3394118656 1.3020869117 0 4.0173731565 1.1839314963 1.3595587756 0 1.5302774554 -0.627545113 3.6128086308 0 -4.7786611888 -3.0250449882 -1.1040517722 0 -4.0404381627 1.8414824676 3.1253418198 0 2.0610012256 -1.6835472416 -1.4033790155 0 -5.0303761812 -1.2635229955 0.8412876156 0 3.573725193 1.1564926308 3.4501343802 0 4.8362388448 1.883695603 1.4622350988 0 1.6313139207 -1.7078416413 3.7501202042 0 1.9184513272 -0.1279760326 4.5007045019 0 0.4614500857 -0.4104773888 3.5313088912 0 -4.7488825713 -3.786967295 -1.8777906549 0 -5.6562234701 -2.3883004368 -1.226067252 0 -4.7626214127 -3.4829825474 -0.1140466354 0 -3.0844290899 1.6453443022 3.6117226705 0 -3.9770438325 2.743694075 2.5162785608 0 -4.8298429946 1.9395114282 3.8670457054 Gaussian 16 15-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H13Cl2N5O4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6693,-1.8383,.9525;4.666,1.1615,-1.2678;1.1839,.1821,-2.2992;-3.5711,-2.242,-1.3037;1.6248,1.5716,-2.3248;1.0446,-.5907,-3.5316;-4.4349,.7101,2.3128;-2.1841,-.542,-.7382;2.2683,-.6879,-1.3469;-1.2573,-.8052,-1.6958;-.6341,1.0013,-.4288;-2.5261,1.003,1.0556;-.384,.1482,-1.4333;2.6209,-.2125,-.0506;-1.8021,.5443,.032;-3.3508,-1.2317,-.4867;1.9489,-.6384,1.1096;2.268,-.1682,2.3866;3.684,.6873,.1062;-4.1051,-.7834,.5651;3.3063,.7638,2.4761;-3.6429,.3394,1.3021;4.0174,1.1839,1.3596;1.5303,-.6275,3.6128;-4.7787,-3.025,-1.1041;-4.0404,1.8415,3.1253;2.061,-1.6835,-1.4034;-5.0304,-1.2635,.8413;3.5737,1.1565,3.4501;4.8362,1.8837,1.4622;1.6313,-1.7078,3.7501;1.9185,-.128,4.5007;.4615,-.4105,3.5313;-4.7489,-3.787,-1.8778;-5.6562,-2.3883,-1.2261;-4.7626,-3.483,-.114;-3.0844,1.6453,3.6117;-3.977,2.7437,2.5163;-4.8298,1.9395,3.867; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/triazolopyr #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metosulam CONF210 water 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 33 34 35 36 37 38 39 35 35 32 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 13.6000000 5.6000000 5.6000000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1311 A 1155 A 1155 1699 1311 107 107 3011.4231644543 39 39 39 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 -0.0500343765 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.468288 0.000000 3.862672 3.761358 0.000000 4.820226 8.912617 5.429297 0.000000 4.825070 3.245622 1.458019 6.525624 0.000000 4.669530 4.616249 1.461328 5.384657 2.543344 0.000000 5.864957 9.790319 7.288357 4.747664 7.679176 8.116251 0.000000 3.560995 7.078556 3.782120 2.265736 4.636004 4.269621 3.992806 0.000000 3.027821 3.029104 1.685025 6.042798 2.544660 2.505910 7.764035 4.496136 0.000000 3.434012 6.255889 2.701523 2.751703 3.788321 2.952062 5.334998 1.358394 3.544693 0.000000 3.416161 5.368495 2.734015 4.462100 3.003848 3.870409 4.695399 2.209061 3.481387 2.292842 0.000000 4.277224 7.559738 5.068810 4.145909 5.383378 6.027613 2.304293 2.392036 5.622931 3.528427 2.404781 0.000000 3.278388 5.153282 1.791428 3.985934 2.618414 2.643795 5.546060 2.049384 2.782245 1.319309 1.341410 3.393230 0.000000 2.730986 2.748057 2.697559 6.635536 3.057324 3.839982 7.498066 4.865120 1.425103 4.254215 3.494487 5.403052 3.327374 0.000000 3.554164 6.626226 3.805511 3.560426 4.284139 4.700093 3.487277 1.385305 4.470748 2.259007 1.336183 1.335075 2.077257 4.488065 0.000000 4.312802 8.402707 5.083989 1.317893 5.999439 5.385256 3.575344 1.378393 5.710436 2.454870 3.517035 2.837704 3.406148 6.073691 2.412718 0.000000 1.761191 4.034156 3.588603 6.234240 4.096851 4.728719 6.634638 4.528234 2.477719 4.263489 3.424450 4.766827 3.539389 1.406788 4.077976 5.566521 0.000000 2.720605 4.568709 4.822290 7.212094 5.063405 6.058084 6.760615 5.452088 3.769529 5.431323 4.209085 5.111478 4.660994 2.462986 4.755839 6.399797 1.397719 0.000000 4.022785 1.754216 3.505912 7.950119 3.306369 4.672626 8.413391 6.054595 2.450884 5.467220 4.362411 6.290158 4.382793 1.401489 5.488452 7.315806 2.403041 2.817232 0.000000 4.904880 9.169158 6.091751 2.430053 6.835860 6.583206 2.322450 2.333869 6.654652 3.636197 4.027430 2.434108 4.325256 6.778189 2.711152 1.369752 6.080114 6.656782 7.939920 0.000000 4.005803 4.003016 5.258031 8.403651 5.150659 6.560754 7.743118 6.494754 4.219129 6.379135 4.901225 6.007712 5.411208 2.794160 5.667318 7.554943 2.382503 1.398141 2.401049 7.808639 0.000000 4.843519 8.735975 6.024261 3.668660 6.513160 6.797179 1.336510 2.658515 6.558517 3.998557 3.533620 1.322223 4.259013 6.431894 2.245769 2.398623 5.679851 6.030969 7.431927 1.420363 7.060447 0.000000 4.528701 2.706351 4.734834 8.741566 4.410137 5.992539 8.519027 6.770345 3.726682 6.412000 4.986768 6.553047 5.314579 2.426632 6.003187 7.970764 2.768026 2.437888 1.388780 8.394975 1.388827 7.706872 0.000000 3.047026 6.070744 5.977210 7.266536 6.332502 7.160992 6.249996 5.721442 5.014721 5.998587 4.865384 5.064825 5.452465 3.844761 5.029950 6.402756 2.537987 1.502953 4.320096 6.408594 2.526319 5.747688 3.813689 0.000000 5.942919 10.332244 6.875033 1.452991 7.976446 6.762295 5.073903 3.609847 7.428361 4.204503 5.817601 5.095424 5.430568 7.985865 4.784372 2.374070 7.473698 8.366716 9.319972 2.874868 9.619796 4.289416 10.057588 8.234044 0.000000 6.359551 9.775680 7.711872 6.042489 7.865894 8.722826 1.447689 4.904491 8.136252 6.163949 4.994055 2.698153 6.084240 7.660207 4.032584 4.792366 6.788573 6.661935 8.373389 3.667276 7.453705 2.395524 8.275185 6.112822 6.489671 0.000000 2.740617 3.859876 2.247713 5.660598 3.411031 2.599364 7.857236 4.445929 1.018597 3.444978 3.927065 5.857123 3.055192 2.075482 4.684775 5.507410 2.723975 4.086929 3.245550 6.534958 4.753026 6.629184 4.436626 5.153537 6.976403 8.376318 0.000000 5.729684 10.215107 7.111230 2.772707 7.896431 7.515286 2.532826 3.334160 7.641325 4.569792 5.105819 3.384443 5.362427 7.774466 3.787430 2.141418 7.012325 7.540185 8.960218 1.078434 8.734046 2.169540 9.387247 7.150383 2.636411 3.979691 7.450006 0.000000 4.862360 4.842746 6.302014 9.230237 6.109070 7.628506 8.101269 7.319793 5.302626 7.325797 5.725024 6.554806 6.366163 3.877747 6.399878 8.315667 3.367459 2.142617 3.378477 8.429147 1.083665 7.573705 2.137307 2.717523 10.391738 7.651809 5.823294 9.310914 0.000000 5.610384 2.829093 5.512109 9.765001 4.975190 6.740777 9.383735 7.746675 4.593353 7.371179 5.854859 7.425986 6.216655 3.404439 6.921536 8.973890 3.849944 3.414743 2.144293 9.373643 2.150055 8.620080 1.082014 4.675540 11.096300 9.031229 5.351533 10.375001 2.464652 0.000000 2.961257 6.528565 6.353418 7.272650 6.903593 7.390236 6.686634 6.005097 5.236999 6.230279 5.471248 5.647434 5.862948 4.202470 5.539409 6.557304 2.866521 2.152921 4.819531 6.626103 3.246208 6.164507 4.446393 1.093665 8.147748 6.719883 5.171438 7.282640 3.473811 5.329644 0.000000 4.132218 6.518253 6.846467 8.264101 7.040070 8.092942 6.771567 6.666945 5.884799 6.995730 5.664845 5.736040 6.371017 4.605951 5.853557 7.338715 3.429432 2.143196 4.805531 7.225060 2.611581 6.432567 3.999171 1.090233 9.200957 6.424854 6.107235 7.935175 2.343819 4.668255 1.772512 0.000000 2.955012 6.571217 5.904884 6.556923 6.290968 7.089227 5.168609 5.024410 5.209499 5.516541 4.344591 4.129493 5.066971 4.187171 4.275585 5.599245 2.851144 2.152392 4.829164 5.458083 3.253567 4.730457 4.461303 1.093688 7.468688 5.050062 5.341387 6.174468 3.485433 5.355658 1.760572 1.772678 0.000000 6.415979 10.653595 7.150435 2.025736 8.338933 6.820178 6.154950 4.290273 7.689381 4.595125 6.477516 6.040648 5.893680 8.392233 5.575846 3.227911 7.981108 8.973149 9.750272 3.924762 10.225115 5.325588 10.584777 8.919444 1.086317 7.563906 7.143106 3.720268 11.049452 11.626983 8.758028 9.926065 8.234477 0.000000 6.712763 10.915618 7.385508 2.091692 8.360705 7.310752 4.859574 3.962632 8.105773 4.698666 6.111172 5.148262 5.854337 8.638689 5.003659 2.683216 8.145862 8.987429 9.923359 2.861837 10.196551 4.229133 10.631311 8.840858 1.091076 6.279856 7.751366 2.435316 10.937293 11.643397 8.850631 9.761182 7.998146 1.790050 0.000000 5.774812 10.573599 7.319053 2.091639 8.440108 7.332666 4.855826 3.960748 7.665903 4.686110 6.103451 5.147256 5.839381 8.075693 5.000449 2.683390 7.391432 8.165228 9.422534 2.860335 9.479056 4.227289 10.051861 7.851341 1.090905 6.274162 7.173714 2.431123 10.184439 11.109636 7.678888 8.785712 7.072470 1.789801 1.798178 0.000000 5.770431 9.171306 7.436311 6.285683 7.577932 8.548426 2.094175 4.951456 7.660516 6.124814 4.769102 2.694082 5.914897 7.029569 3.958696 5.014497 6.067131 5.782624 7.682289 4.027697 6.550445 2.711408 7.464633 5.144079 6.849926 1.090408 7.918852 4.463578 6.678032 8.210608 5.788026 5.381800 4.099528 7.900327 6.803575 6.557242 0.000000 6.710353 9.566845 7.509068 6.293996 7.496066 8.538835 2.094395 4.960066 8.105792 6.142755 4.783765 2.696055 5.936811 7.672072 3.967309 5.021322 6.966605 6.891803 8.290252 4.032827 7.547776 2.714131 8.226881 6.549673 6.857677 1.090396 8.451164 4.469104 7.772092 8.917654 7.265825 6.851372 5.538891 7.909053 6.569792 6.804943 1.789729 0.000000 7.280606 10.823251 8.790691 6.768031 8.951943 9.780114 2.020662 5.862272 9.190857 7.158340 6.077690 3.753453 7.146188 8.688645 5.081491 5.585623 7.758863 7.550763 9.391314 4.340770 8.337509 3.247804 9.226680 6.863348 7.025756 1.087609 9.401471 4.410766 8.450260 9.960892 7.420472 7.086290 5.799392 8.111859 6.734438 6.727336 1.788349 1.788448 0.000000 C14H13Cl2N5O4S 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 0 0 0 0 0 0 0 0 405.1518999999998 AuxInfo=1/0/N:13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;8;9;10;11;12;4;5;6;7;3;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nCl0Cl0S0O0O0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2652,.5891,1.9727;4.9116,-.5478,-.6769;1.4671,-2.0553,-.5735;-3.6892,-2.0342,1.1264;2.1171,-1.7235,-1.8357;1.3571,-3.44,-.1198;-4.5092,2.0847,-1.0878;-2.1332,-.981,-.1399;2.2836,-1.2455,.6581;-1.1513,-1.8955,.0719;-.4113,-.1993,-1.2817;-2.4427,1.0876,-1.3005;-.1786,-1.3502,-.6331;2.5493,.1498,.5416;-1.6821,.0475,-.9508;-3.4138,-.9908,.3699;1.6869,1.122,1.0802;1.9213,2.4946,.9586;3.7124,.5956,-.1009;-4.2091,.0717,.0309;3.073,2.8806,.2663;-3.6698,1.0831,-.8079;3.9676,1.9525,-.2506;.9814,3.5178,1.5318;-5.0182,-2.119,1.7075;-4.0439,3.1658,-1.9307;1.9333,-1.547,1.5658;-5.2236,.1538,.3875;3.2805,3.9373,.145;4.8667,2.2798,-.7558;.8975,3.4094,2.6169;1.3341,4.5254,1.3108;-.0238,3.4026,1.1166;-5.0149,-3.0429,2.279;-5.7662,-2.1611,.9144;-5.1904,-1.2637,2.3623;-3.194,3.6693,-1.4688;-3.7702,2.7889,-2.9166;-4.8909,3.8439,-2.0058; 0.2698341 0.1204416 0.1001549 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= 1155 RedAO= T EigKep= 1.08D-06 NBF= 1155 NBsUse= 1152 1.00D-06 EigRej= 8.12D-07 NBFU= 1152 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= 1296 1293 1293 1293 1296 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -2434.91942996399 -2435.05521413904 -0.135784175048 -2435.05165678135 0.003557357690 -2435.05807671881 -0.006419937466 -2435.05821959147 -0.000142872660 -2435.05823550888 -0.000015917401 -2435.05823859663 -0.000003087752 -2435.05823884547 -0.000000248842 -2435.05823887723 -0.000000031765 -2435.05823888055 -0.000000003319 -2435.05823888049 0.000000000065 -2435.05823888087 -0.000000000378 -2435.05823888047 0.000000000396 -2435.05823888 13 2.427308841914e+03 -1.176385677453e+04 3.890108706968e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321161257 LenY= 11319441225 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. PT22172.800S 2022-06-15T04:01:09.000 -101.56785 -101.56165 -89.07945 -19.19839 -19.18114 -19.14930 -19.14808 -14.43909 -14.37452 -14.37404 -14.33396 -14.33163 -10.31905 -10.30168 -10.29874 -10.27466 -10.25458 -10.25231 -10.25100 -10.22801 -10.21872 -10.20680 -10.19753 -10.19345 -10.19120 -10.16697 -9.48301 -9.47648 -8.13443 -7.24676 -7.24047 -7.23834 -7.23776 -7.23173 -7.23117 -6.09802 -6.09675 -6.09658 -1.14454 -1.13632 -1.10450 -1.09908 -1.03507 -0.97400 -0.97013 -0.95115 -0.90230 -0.88507 -0.86801 -0.83822 -0.81330 -0.77815 -0.76079 -0.75298 -0.73202 -0.71271 -0.68982 -0.67251 -0.64655 -0.64327 -0.62358 -0.60176 -0.58813 -0.56231 -0.55946 -0.55130 -0.53982 -0.53245 -0.52075 -0.51110 -0.50232 -0.49871 -0.48557 -0.48100 -0.47713 -0.46870 -0.45381 -0.44811 -0.43969 -0.43583 -0.43292 -0.40952 -0.40774 -0.40160 -0.39822 -0.39301 -0.39105 -0.38316 -0.37589 -0.37216 -0.37174 -0.36720 -0.36156 -0.35482 -0.34938 -0.34583 -0.34093 -0.33135 -0.32961 -0.32440 -0.32242 -0.31705 -0.31115 -0.27182 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0.77375 0.77708 0.78207 0.78614 0.78949 0.79572 0.80173 0.80681 0.80990 0.81343 0.81672 0.82152 0.83250 0.83720 0.83908 0.84498 0.84731 0.85268 0.85632 0.86039 0.86168 0.87226 0.87374 0.87572 0.88269 0.88405 0.89095 0.89434 0.90307 0.90456 0.91024 0.91571 0.92289 0.92890 0.93731 0.94057 0.94550 0.94715 0.95370 0.95699 0.96128 0.96921 0.97279 0.97969 0.98130 0.98186 0.98958 0.99553 0.99891 1.00004 1.00471 1.00991 1.01365 1.02427 1.02486 1.02744 1.03633 1.04221 1.04579 1.05120 1.05781 1.06388 1.06513 1.07131 1.07574 1.08194 1.08574 1.08844 1.09558 1.09891 1.10082 1.10677 1.11163 1.11270 1.11763 1.12247 1.13039 1.13682 1.14029 1.14569 1.14733 1.14965 1.15342 1.15551 1.16079 1.16211 1.16749 1.17475 1.17772 1.18056 1.18355 1.18456 1.18922 1.19066 1.19549 1.19639 1.20824 1.21029 1.21360 1.21558 1.21793 1.22150 1.22328 1.22873 1.23870 1.24095 1.24268 1.24804 1.25447 1.25697 1.25962 1.26328 1.26750 1.27491 1.27770 1.28012 1.28748 1.29476 1.29734 1.30197 1.31188 1.31364 1.31864 1.32097 1.32473 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2.14864 2.15440 2.16414 2.17193 2.17931 2.18708 2.19200 2.19749 2.20157 2.20493 2.21887 2.22187 2.22476 2.23513 2.24343 2.26033 2.26773 2.27110 2.27603 2.29270 2.30092 2.31391 2.31696 2.33012 2.33854 2.34448 2.35079 2.36621 2.37583 2.38578 2.38701 2.39266 2.40791 2.41743 2.43872 2.44023 2.44831 2.46004 2.47171 2.48073 2.48892 2.49767 2.50362 2.51135 2.52906 2.54159 2.54757 2.55804 2.58399 2.59649 2.60521 2.61630 2.62760 2.63731 2.64692 2.65700 2.66581 2.67062 2.68516 2.69778 2.72501 2.73031 2.73662 2.74089 2.74794 2.75321 2.75888 2.77054 2.77341 2.78751 2.80007 2.80370 2.80894 2.81726 2.82430 2.83349 2.83617 2.84160 2.85017 2.85380 2.85892 2.86315 2.87371 2.87791 2.87959 2.88567 2.89469 2.90240 2.91543 2.91682 2.91928 2.92239 2.92498 2.93659 2.94379 2.94821 2.95471 2.95883 2.96760 2.97407 2.97697 2.98387 2.99741 3.00427 3.00994 3.01028 3.02562 3.03851 3.04682 3.05271 3.05820 3.07614 3.08570 3.09172 3.10699 3.11078 3.11407 3.12355 3.14672 3.15530 3.16555 3.17447 3.17744 3.18439 3.19141 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5.97576 6.02289 6.03880 6.05343 6.07902 6.11033 6.16881 6.25794 6.30189 6.33288 6.38519 6.49851 6.51453 6.52769 6.53153 6.59505 6.65958 6.78161 6.88521 6.98192 7.05405 7.09895 7.13004 7.14287 7.16199 7.16334 7.17581 7.22025 7.24501 7.25351 7.26746 7.28104 7.29504 7.30370 7.30924 7.32129 7.33776 7.34518 7.35268 7.35571 7.35846 7.38115 7.40389 7.41525 7.43420 7.44033 7.45367 7.45841 7.49125 7.50280 7.51460 7.55030 7.56253 7.62888 7.64021 7.65465 7.66209 7.68500 7.72511 7.76580 7.85059 7.89050 7.89997 7.90984 7.91328 7.91898 7.92309 7.93500 7.94307 7.95272 7.97052 7.99043 8.01805 8.05060 8.05863 8.08201 8.11369 8.14735 8.21071 8.23996 8.26509 8.27628 8.31219 8.31981 8.43084 8.43865 8.44869 8.55690 8.59290 8.60507 9.18206 9.33248 10.06881 10.16465 10.17933 10.34258 10.40181 10.43906 10.47802 10.51741 10.53767 10.55121 10.55953 10.62270 10.62784 10.65811 10.71989 10.74729 10.77072 10.91839 10.93877 10.96356 11.11893 11.12752 11.26384 11.34487 11.50564 11.69974 12.23340 14.32852 14.35597 14.36336 14.37608 14.39630 14.40730 14.44437 14.47202 14.47921 14.49198 14.51273 14.51489 14.52414 14.53416 14.63760 14.77382 15.00291 15.01604 15.08322 15.09960 17.85972 17.94025 18.22148 24.03492 24.29198 24.30203 24.44651 24.62830 24.88604 24.94922 25.03564 25.16117 25.25797 25.32331 25.35215 25.61722 25.74030 26.18094 26.63637 26.93082 27.33833 28.39542 28.56717 35.92665 36.18298 36.22005 36.32847 36.40063 50.07552 50.17256 50.25988 50.28678 190.23771 216.08236 216.21749 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 32 33 34 35 36 37 38 39 Cl Cl S O O O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.978235 -0.407433 0.735263 -0.634315 -0.582457 -0.506839 -0.677421 -0.931309 -0.513355 -0.410864 -0.995783 -1.058210 0.970910 -0.361263 1.211006 0.905010 1.478825 0.662744 1.136330 -0.428692 -0.688343 1.205594 -0.802100 -0.490531 -0.132820 -0.090748 0.261105 0.170627 0.158573 0.168380 0.196883 0.149379 0.199079 0.168448 0.189602 0.190453 0.186345 0.184024 0.162139 -0.00000 -11.8102 9.3248 6.4563 16.3742 -124.5547 -166.6644 -170.5071 23.2343 1.7977 -9.7844 29.3540 -12.7557 -16.5984 23.2343 1.7977 -9.7844 -301.2546 146.8378 27.6202 -47.8350 9.2242 56.3345 -53.2748 -0.8654 4.5551 25.6963 -8013.2945 -3540.5793 -1429.3156 430.0713 -313.3036 82.1557 -88.5959 -2.9973 -80.6774 -1777.5467 -1628.0699 -776.5462 -270.0831 49.6265 -10.9742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-VELLON APULGAR 2022-06-15T00:00:00.000 0 Single Point metosulam CONF210 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2435.0582389 RMSD=2.812e-09 Dipole=-3.8116609,-2.3096628,4.6516204 Quadrupole=23.5413857,-7.3082823,-16.2331034,8.4011269,11.3946226,8.739571 PG=C01 [X(C14H13Cl2N5O4S1)] 0 0.6693182124 -1.8383150616 0.9525168255 0 4.6659758275 1.1615140791 -1.2678259219 0 1.1839105196 0.1820529554 -2.2991811561 0 -3.5710966848 -2.2420281602 -1.3036913735 0 1.6248143274 1.5715726474 -2.3248282115 0 1.0445541701 -0.5907427958 -3.5315962641 0 -4.4348827392 0.7101071363 2.3128103295 0 -2.1840849561 -0.542041161 -0.7381792419 0 2.2682601863 -0.6878566726 -1.34694638 0 -1.2572742531 -0.8052377762 -1.6957721649 0 -0.6341219871 1.0012750656 -0.4287606952 0 -2.5261196186 1.0030226631 1.0555947913 0 -0.3839893248 0.1482066788 -1.4332953373 0 2.6209107253 -0.2124721478 -0.0505800753 0 -1.8021283566 0.544255131 0.031976854 0 -3.3507510139 -1.2316845706 -0.4866868693 0 1.9488715994 -0.6383725221 1.1096024276 0 2.2680287491 -0.1682124601 2.3865931381 0 3.6839584051 0.6872588259 0.1062183972 0 -4.1050746544 -0.7833663386 0.5650870798 0 3.306325795 0.7638369626 2.4761483006 0 -3.6428718568 0.3394118656 1.3020869117 0 4.0173731565 1.1839314963 1.3595587756 0 1.5302774554 -0.627545113 3.6128086308 0 -4.7786611888 -3.0250449882 -1.1040517722 0 -4.0404381627 1.8414824676 3.1253418198 0 2.0610012256 -1.6835472416 -1.4033790155 0 -5.0303761812 -1.2635229955 0.8412876156 0 3.573725193 1.1564926308 3.4501343802 0 4.8362388448 1.883695603 1.4622350988 0 1.6313139207 -1.7078416413 3.7501202042 0 1.9184513272 -0.1279760326 4.5007045019 0 0.4614500857 -0.4104773888 3.5313088912 0 -4.7488825713 -3.786967295 -1.8777906549 0 -5.6562234701 -2.3883004368 -1.226067252 0 -4.7626214127 -3.4829825474 -0.1140466354 0 -3.0844290899 1.6453443022 3.6117226705 0 -3.9770438325 2.743694075 2.5162785608 0 -4.8298429946 1.9395114282 3.8670457054