Gaussian 16 GINC-GANDULLAS APULGAR Optimization oryzalin CONF31 water EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 91 91 622 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C12H18N4O6S)] C1[X(C12H18N4O6S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 328.2165999999998 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.839,.0792,-.2065;-4.1781,1.0743,-1.2092;-4.3301,-1.2829,-.3216;1.2835,-2.2227,1.8925;1.6073,1.9653,-1.8087;.0779,-3.4602,.6336;.4204,3.27,-.6005;2.1195,-.1948,.0598;.4866,-2.3845,1.0006;.7619,2.1729,-.9728;-4.3715,.6579,1.2267;2.9373,.835,.6938;2.8343,-1.3199,-.5295;.7636,-.1209,-.0007;2.3256,1.4178,1.9602;3.7037,-.8977,-1.7093;-.0721,-1.1989,.3635;.0586,1.0269,-.4162;-2.0691,-.0045,-.1312;-1.4464,-1.1778,.2575;-1.3182,1.1136,-.446;3.3051,2.3634,2.6378;4.4199,-2.0951,-2.3134;3.2309,1.6337,.0055;3.8671,.3332,.9718;3.4523,-1.8096,.2296;2.1193,-2.0575,-.8974;1.4006,1.9604,1.753;2.0618,.6014,2.6367;3.0762,-.4185,-2.4638;4.4386,-.1558,-1.3882;-2.0244,-2.0489,.5376;-1.7929,2.0275,-.7793;2.8727,2.7898,3.5426;4.2238,1.8475,2.9211;3.5779,3.1912,1.9814;5.0516,-2.5957,-1.5775;3.711,-2.831,-2.6967;5.0592,-1.7913,-3.1422;-4.1011,1.6187,1.4143;-4.184,.0497,2.0177; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798488/Gau-13789.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798488/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/oryzalin/gaussian/water/CONF3 #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 oryzalin CONF31 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 40 41 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 -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 1 1 1 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 21 22 22 22 23 23 23 2 3 11 19 9 10 9 10 12 13 14 17 18 40 41 15 24 25 16 26 27 17 18 22 28 29 23 30 31 20 21 20 21 32 33 34 35 36 37 38 39 1.4528 1.4525 1.6347 1.7735 1.2069 1.2068 1.2079 1.2079 1.4599 1.4574 1.3592 1.4573 1.4553 1.0156 1.0153 1.5223 1.0945 1.0925 1.5252 1.0946 1.0912 1.4118 1.4096 1.5207 1.0923 1.0926 1.5204 1.0921 1.0924 1.3786 1.3798 1.384 1.3831 1.0823 1.0825 1.0898 1.0911 1.091 1.0913 1.0913 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A69 A70 A71 A72 2 2 2 3 3 11 12 12 13 4 4 6 5 5 7 1 1 40 8 8 8 15 15 24 8 8 8 16 16 26 8 8 17 12 12 12 22 22 28 13 13 13 23 23 30 9 9 14 10 10 14 1 1 20 17 17 19 18 18 19 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 11 19 11 19 19 13 14 14 6 17 17 7 18 18 40 41 41 15 24 25 24 25 25 16 26 27 26 27 27 17 18 18 22 28 29 28 29 29 23 30 31 30 31 31 14 20 20 14 21 21 20 21 21 19 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.5773 106.6495 107.132 106.9392 107.2493 107.7334 116.4468 122.6708 120.8791 124.5681 117.8467 117.5153 124.5932 117.9091 117.4341 114.2168 114.2528 111.9381 113.9675 113.0737 105.2693 110.5789 107.8237 105.4822 112.2521 109.9909 109.6862 109.7824 107.4475 107.54 122.5133 123.802 113.6826 110.4836 111.8855 109.0274 108.7249 110.1377 106.5038 110.9684 109.167 110.1259 109.984 109.558 106.9523 120.4682 115.3557 123.9618 120.808 115.1201 123.8202 120.0623 119.6036 120.3287 118.8853 120.0185 120.9767 119.0784 119.8191 120.9648 110.9652 111.3442 111.3921 107.6664 107.5657 107.7247 111.4652 111.3825 111.0306 107.674 107.5249 107.5697 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2 2 3 3 19 19 2 2 3 3 11 11 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 18 18 8 8 17 17 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 9 9 14 14 10 10 14 14 1 1 21 21 1 1 20 20 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 40 41 40 41 40 41 20 21 20 21 20 21 15 24 25 15 24 25 16 26 27 16 26 27 17 18 17 18 14 20 14 20 14 21 14 21 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 9 20 9 20 10 21 10 21 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 -48.7736 -179.4618 -179.0237 50.2881 65.9623 -64.7259 -152.2527 28.5902 -21.4769 159.366 93.3318 -85.8254 -142.3824 90.2095 -24.4397 38.2711 -89.137 156.2139 -65.2197 57.3261 175.4097 114.1392 -123.3149 -5.2313 -131.2487 48.1799 49.4331 -131.1383 44.9455 -129.9422 -137.9544 47.1579 46.1349 -128.3161 -136.6325 48.9165 173.6692 -65.0409 52.4991 -57.6458 63.6441 -178.8159 57.2031 178.4929 -63.9671 -179.2019 -57.8239 59.3145 58.1343 179.5123 -63.3493 -58.53 62.848 179.9864 8.5921 -176.9792 -170.8894 3.5392 7.7324 -178.3168 -172.7937 1.157 179.67 -60.4191 59.8544 56.524 176.435 -63.2915 -59.8214 60.0895 -179.637 -58.8478 61.4372 -178.7046 -179.745 -59.46 60.3983 62.9683 -176.7467 -56.8885 169.5519 -6.5135 -5.1349 178.7997 170.1744 -5.6022 -4.0883 -179.8649 -177.216 -1.1896 1.935 177.9614 -178.3967 -2.67 2.4484 178.1751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 645 A 622 A 986 645 2314.5231782802 41 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= 622 RedAO= T EigKep= 1.68D-06 NBF= 622 NBsUse= 618 1.00D-06 EigRej= 5.45D-07 NBFU= 618 Berny optimization. local minimum Step number 17 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00272 0.00417 0.00445 0.00480 0.00524 0.00577 0.00818 0.00972 0.01014 0.01135 0.01328 0.01696 0.01771 0.01863 0.02280 0.02343 0.02363 0.02507 0.02645 0.02934 0.03760 0.03809 0.03833 0.04268 0.04502 0.04956 0.04971 0.05489 0.05552 0.05587 0.05594 0.05622 0.05631 0.05795 0.08086 0.08231 0.09435 0.09801 0.09992 0.10706 0.10882 0.11629 0.11984 0.12149 0.12837 0.13200 0.15710 0.15846 0.15955 0.15973 0.15996 0.15999 0.16000 0.16002 0.16008 0.16118 0.18620 0.19765 0.21862 0.22070 0.22333 0.22751 0.22942 0.23509 0.24849 0.24907 0.24954 0.25003 0.25032 0.25192 0.25448 0.26441 0.28094 0.29151 0.29552 0.30282 0.30428 0.31289 0.32482 0.33628 0.34290 0.34367 0.34481 0.34521 0.34554 0.34582 0.34658 0.34669 0.34690 0.34725 0.34813 0.34833 0.34858 0.35635 0.35709 0.35897 0.36142 0.37149 0.37976 0.39071 0.41280 0.41407 0.45059 0.45121 0.46104 0.46654 0.48223 0.48542 0.51048 0.62346 0.74930 0.79648 0.94742 0.99640 1.00961 1.01565 1.03601 -2.15043028e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.77181 2.77168 3.14078 3.38290 2.31712 2.31842 2.32205 2.32338 2.78919 2.78207 2.56608 2.77859 2.77248 1.92595 1.92617 2.89194 2.06722 2.06329 2.89725 2.06877 2.06017 2.69839 2.69480 2.88985 2.06527 2.06873 2.89068 2.06820 2.06590 2.61399 2.61867 2.62637 2.62251 2.04507 2.04506 2.06537 2.06795 2.06806 2.06836 2.06842 2.06570 2.09851 1.85333 1.87664 1.85433 1.87519 1.89935 2.02027 2.14817 2.11471 2.16000 2.06629 2.05559 2.15918 2.06645 2.05637 1.95075 1.95203 1.93988 1.98764 1.95047 1.83343 1.93702 1.88794 1.85860 1.95116 1.91228 1.90465 1.93020 1.87958 1.88436 2.14357 2.16337 1.97622 1.93069 1.94513 1.89379 1.90184 1.92846 1.86295 1.93191 1.89784 1.92199 1.92683 1.91446 1.86978 2.11234 1.99805 2.16400 2.11551 1.99690 2.16262 2.08860 2.08975 2.10435 2.07759 2.08851 2.11515 2.07863 2.08617 2.11576 1.93344 1.94028 1.93768 1.88415 1.88231 1.88374 1.93876 1.94054 1.93440 1.88226 1.88247 1.88304 -0.91903 -3.10683 3.11085 0.92305 1.09649 -1.09131 -2.71694 0.45808 -0.43500 2.74002 1.56583 -1.54233 -2.44986 1.62110 -0.38727 0.68241 -1.52981 2.74500 -1.08859 1.05753 3.11733 2.06213 -2.07494 -0.01514 -2.40589 0.72761 0.72590 -2.42379 0.66810 -2.33679 -2.52641 0.75188 0.68390 -2.32593 -2.50794 0.76541 3.04357 -1.12086 0.92547 -1.02039 1.09836 -3.13850 1.01252 3.13127 -1.10559 -3.12171 -1.00223 1.04154 1.02558 -3.13814 -1.09436 -1.02965 1.08982 3.13360 0.18753 -3.10420 -2.94676 0.04470 0.17639 -3.10984 -2.97260 0.02435 -3.13621 -1.04125 1.05604 1.00284 3.09780 -1.08809 -1.03872 1.05624 -3.12966 -1.05076 1.04555 3.13993 3.13014 -1.05673 1.03765 1.07360 -3.11327 -1.01888 2.93201 -0.14366 -0.06828 3.13924 2.93829 -0.12647 -0.06750 -3.13226 -3.08604 -0.01141 0.02184 3.09647 -3.13244 -0.06903 0.04289 3.10630 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00008 0.00000 0.00005 -0.00004 0.00011 0.00014 0.00003 0.00006 -0.00014 -0.00006 -0.00006 0.00002 -0.00001 -0.00000 -0.00009 -0.00003 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00009 0.00003 0.00006 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00004 -0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00036 -0.00054 -0.00039 -0.00057 -0.00040 -0.00058 0.00007 0.00009 0.00005 0.00007 0.00007 0.00009 0.00002 -0.00000 -0.00001 0.00018 0.00016 0.00015 -0.00014 -0.00010 -0.00013 -0.00030 -0.00026 -0.00028 -0.00016 -0.00013 0.00000 0.00004 0.00005 0.00001 0.00008 0.00004 0.00014 0.00016 0.00011 0.00013 0.00009 0.00011 0.00010 0.00011 0.00013 0.00012 0.00010 0.00012 0.00011 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00004 0.00001 -0.00006 -0.00002 0.00001 -0.00001 0.00004 0.00002 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00008 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00006 -0.00006 -0.00006 0.00004 0.00001 -0.00001 -0.00004 -0.00002 -0.00008 -0.00000 -0.00007 0.00006 0.00008 0.00004 0.00006 -0.00005 0.00002 -0.00003 0.00004 2.77180 2.77168 3.14070 3.38287 2.31712 2.31843 2.32206 2.32338 2.78919 2.78210 2.56607 2.77858 2.77247 1.92594 1.92617 2.89195 2.06723 2.06328 2.89726 2.06877 2.06016 2.69842 2.69482 2.88984 2.06526 2.06873 2.89068 2.06820 2.06590 2.61400 2.61866 2.62637 2.62252 2.04508 2.04507 2.06537 2.06795 2.06807 2.06836 2.06842 2.06571 2.09851 1.85336 1.87659 1.85435 1.87519 1.89934 2.02024 2.14820 2.11471 2.15998 2.06630 2.05560 2.15919 2.06643 2.05638 1.95084 1.95206 1.93994 1.98762 1.95048 1.83345 1.93703 1.88792 1.85860 1.95118 1.91227 1.90464 1.93023 1.87956 1.88434 2.14357 2.16336 1.97623 1.93069 1.94514 1.89378 1.90185 1.92846 1.86293 1.93191 1.89784 1.92201 1.92682 1.91445 1.86978 2.11236 1.99806 2.16397 2.11551 1.99691 2.16261 2.08862 2.08975 2.10432 2.07763 2.08849 2.11513 2.07865 2.08614 2.11577 1.93343 1.94029 1.93769 1.88414 1.88232 1.88374 1.93876 1.94055 1.93440 1.88226 1.88247 1.88304 -0.91938 -3.10736 3.11046 0.92248 1.09609 -1.09188 -2.71687 0.45817 -0.43495 2.74009 1.56590 -1.54224 -2.44985 1.62110 -0.38728 0.68259 -1.52965 2.74515 -1.08873 1.05743 3.11720 2.06183 -2.07520 -0.01542 -2.40605 0.72748 0.72590 -2.42375 0.66815 -2.33679 -2.52633 0.75191 0.68404 -2.32578 -2.50783 0.76554 3.04367 -1.12075 0.92557 -1.02028 1.09849 -3.13838 1.01262 3.13139 -1.10548 -3.12170 -1.00223 1.04155 1.02556 -3.13816 -1.09437 -1.02966 1.08980 3.13359 0.18749 -3.10419 -2.94682 0.04468 0.17641 -3.10985 -2.97256 0.02437 -3.13615 -1.04120 1.05609 1.00288 3.09783 -1.08806 -1.03868 1.05627 -3.12962 -1.05085 1.04548 3.13986 3.13006 -1.05681 1.03757 1.07354 -3.11332 -1.01894 2.93205 -0.14365 -0.06829 3.13920 2.93827 -0.12655 -0.06750 -3.13233 -3.08598 -0.01133 0.02187 3.09653 -3.13249 -0.06901 0.04286 3.10634 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.000876 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.075217e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 21 22 22 22 23 23 23 2 3 11 19 9 10 9 10 12 13 14 17 18 40 41 15 24 25 16 26 27 17 18 22 28 29 23 30 31 20 21 20 21 32 33 34 35 36 37 38 39 1.4668 1.4667 1.662 1.7902 1.2262 1.2269 1.2288 1.2295 1.476 1.4722 1.3579 1.4704 1.4671 1.0192 1.0193 1.5303 1.0939 1.0918 1.5332 1.0947 1.0902 1.4279 1.426 1.5292 1.0929 1.0947 1.5297 1.0944 1.0932 1.3833 1.3857 1.3898 1.3878 1.0822 1.0822 1.0929 1.0943 1.0944 1.0945 1.0946 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A69 A70 A71 A72 2 2 2 3 3 11 12 12 13 4 4 6 5 5 7 1 1 40 8 8 8 15 15 24 8 8 8 16 16 26 8 8 17 12 12 12 22 22 28 13 13 13 23 23 30 9 9 14 10 10 14 1 1 20 17 17 19 18 18 19 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 11 19 11 19 19 13 14 14 6 17 17 7 18 18 40 41 41 15 24 25 24 25 25 16 26 27 26 27 27 17 18 18 22 28 29 28 29 29 23 30 31 30 31 31 14 20 20 14 21 21 20 21 21 19 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.2356 106.1883 107.5233 106.2454 107.4404 108.8247 115.7527 123.0811 121.164 123.7587 118.3897 117.7765 123.712 118.3991 117.8212 111.7697 111.8429 111.1471 113.8833 111.7537 105.048 110.9828 108.1709 106.4899 111.7935 109.5656 109.1284 110.592 107.692 107.9656 122.8176 123.9519 113.2291 110.6205 111.4477 108.5061 108.9676 110.4925 106.7389 110.6903 108.7382 110.1217 110.3991 109.6906 107.1308 121.0282 114.4797 123.9879 121.2098 114.4142 123.9088 119.668 119.7339 120.5701 119.0374 119.6631 121.189 119.0969 119.5286 121.2241 110.7778 111.1701 111.0211 107.9536 107.8486 107.9303 111.0829 111.185 110.8332 107.8455 107.8577 107.8903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 2 2 3 3 19 19 2 2 3 3 11 11 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 18 18 8 8 17 17 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 9 9 14 14 10 10 14 14 1 1 21 21 1 1 20 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 40 41 40 41 40 41 20 21 20 21 20 21 15 24 25 15 24 25 16 26 27 16 26 27 17 18 17 18 14 20 14 20 14 21 14 21 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 9 20 9 20 10 21 10 21 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 -52.6564 -178.0082 178.2385 52.8868 62.8245 -62.5272 -155.6693 26.2462 -24.9237 156.9918 89.7154 -88.3691 -140.3668 92.8822 -22.1889 39.0993 -87.6517 157.2772 -62.3714 60.5919 178.6097 118.1514 -118.8852 -0.8674 -137.8471 41.6891 41.5909 -138.8729 38.2795 -133.8885 -144.7527 43.0793 39.1849 -133.2662 -143.6941 43.8548 174.3839 -64.2204 53.0254 -58.4641 62.9316 -179.8227 58.0131 179.4088 -63.3455 -178.8605 -57.4238 59.676 58.7612 -179.802 -62.7022 -58.9946 62.4421 179.542 10.7446 -177.8576 -168.8367 2.5611 10.1066 -178.1809 -170.3176 1.395 -179.6914 -59.659 60.5067 57.4588 177.4911 -62.3431 -59.5144 60.518 -179.3162 -60.2043 59.9056 179.905 179.3437 -60.5463 59.453 61.5129 -178.3771 -58.3778 167.992 -8.2309 -3.912 179.8651 168.3515 -7.2462 -3.8676 -179.4653 -176.817 -0.6537 1.2512 177.4145 -179.4756 -3.9552 2.4574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0516764859 PCM SMD-Coulomb. 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7.299996 1.768249 1.768641 0.000000 2.248886 2.694423 3.398106 6.613404 6.666425 6.502139 5.285527 6.618293 6.033307 5.507545 1.019167 7.151176 7.771219 5.360728 6.473781 8.862350 5.001206 4.607771 3.025558 3.987488 3.422958 7.583833 10.082557 7.524154 8.094453 8.281284 7.563925 5.564821 6.344030 8.564012 9.252678 4.243601 3.296815 7.418740 8.491448 7.920856 10.523812 9.938757 10.893703 0.000000 2.249864 3.398030 2.698240 5.922460 7.285881 5.527444 6.290325 6.611113 5.287733 6.221885 1.019283 7.359150 7.551789 5.357440 6.770848 8.803903 4.580048 5.020801 3.024178 3.438867 3.969128 8.019623 9.856695 7.923091 8.176416 7.942620 7.189896 6.051761 6.399600 8.626582 9.316927 3.280140 4.253594 7.904571 8.787479 8.531724 10.205004 9.594820 10.762067 1.681421 0.000000 C12H18N4O6S 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9694,.0852,-.2526;4.369,-.9578,-1.2034;4.4073,1.4711,-.4495;-1.2939,2.1992,1.8675;-1.4969,-2.0487,-1.7839;-.0042,3.4967,.7096;-.0894,-3.3251,-.7442;-2.0271,.1021,.0702;-.4442,2.3878,1.0038;-.5572,-2.2206,-1.0141;4.5634,-.3844,1.2269;-2.812,-1.0251,.6104;-2.8063,1.2699,-.373;-.6717,.0895,-.0118;-2.1719,-1.6997,1.8258;-3.7505,.9188,-1.5288;.1345,1.2188,.3253;.0904,-1.0411,-.4293;2.1807,.0927,-.181;1.5127,1.2469,.2104;1.4751,-1.0648,-.4781;-3.1071,-2.7607,2.4075;-4.5262,2.1548,-1.9876;-3.0525,-1.7595,-.1639;-3.7603,-.585,.9254;-3.3686,1.6781,.473;-2.1228,2.0422,-.7265;-1.2196,-2.1691,1.5668;-1.9516,-.9313,2.5738;-3.159,.5114,-2.3546;-4.4507,.1386,-1.2187;2.0549,2.1426,.4843;1.9817,-1.9597,-.8151;-2.6547,-3.2404,3.2791;-4.0584,-2.3199,2.721;-3.3235,-3.54,1.6703;-5.1311,2.5649,-1.1728;-3.8481,2.9424,-2.3311;-5.1989,1.9074,-2.8128;4.2814,-1.3349,1.4631;4.3046,.2699,1.9645; 0.3282529 0.1625223 0.1353219 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= 639 639 639 639 639 MxSgAt= 41 MxSgA2= 41. 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= 622 RedAO= T EigKep= 1.70D-06 NBF= 622 NBsUse= 618 1.00D-06 EigRej= 5.38D-07 NBFU= 618 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= 639 639 639 639 639 MxSgAt= 41 MxSgA2= 41. 1 -1.85225764e+00 -8.47614307e-01 2.13503195e+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 40 41 16 8 8 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009553261 0.001226469 0.003946268 -0.005461028 0.010380017 -0.010564779 -0.006594351 -0.014149015 -0.001194574 0.019967147 0.002799996 0.020180676 0.021318787 -0.004521007 -0.018854060 -0.009313951 -0.026516558 -0.008354606 -0.007454853 0.027274394 0.008790237 0.000370654 -0.000124512 -0.000092416 -0.005433367 0.013605226 -0.007431956 -0.006803616 -0.013284062 0.006409662 -0.008564974 0.003792040 0.009224043 0.005012576 0.003357660 0.000503408 0.000927492 -0.006923483 -0.000187677 0.000748447 0.000027338 -0.000049572 -0.002439484 0.000860764 0.002248371 0.001578936 0.002869877 -0.001908659 -0.003833053 0.002547421 -0.004971963 -0.004742794 -0.002440684 0.004043660 0.002847683 -0.000718640 -0.001958872 -0.002996966 -0.004827206 0.002426882 -0.002701777 0.005393445 -0.001491522 0.001591417 0.002151229 0.002247671 0.001954061 -0.002448618 -0.001684880 -0.001538141 0.001025350 -0.002178745 0.000580415 -0.000533400 -0.000053754 -0.000101595 -0.000385332 0.001645008 -0.001164046 -0.000089705 0.000930413 -0.001080075 0.000105643 -0.001872393 -0.000245566 -0.001598305 0.000270160 -0.001377337 0.001052822 -0.000442943 0.000343548 0.000958315 0.000831042 0.000414268 -0.000478020 0.000041287 0.000550875 0.000384087 -0.000141551 -0.001023884 0.000860335 0.001940186 0.001924737 -0.001280337 0.000398196 0.000386904 0.001644152 -0.001740350 0.001198795 -0.000861270 0.001869352 -0.001761783 -0.001532064 -0.000504860 0.001281847 0.000819169 -0.001802387 0.001057429 0.001829725 -0.001052295 0.001023360 -0.002253257 0.000588295 0.027274394 0.006426495 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1536.80508682301 -1536.80508766700 -0.000000843991 -1536.80508761889 0.000000048110 -1536.80508769287 -0.000000073981 -1536.80508769276 0.000000000113 -1536.80508769297 -0.000000000215 -1536.80508769316 -0.000000000193 -1536.80508769294 0.000000000226 -1536.80508769299 -0.000000000055 -1536.80508769 9 1.531873071297e+03 -8.198097396918e+03 2.832462087010e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323776501 LenY= 11323359831 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) PT65660.700S 2023-02-24T10:28:23.000 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.015621 -0.284831 -0.283582 -0.017075 -0.015496 -0.016548 0.001717 0.744352 -0.172879 -0.227923 -0.479984 -0.493706 -0.193748 -0.066632 -0.062645 -0.021172 -0.222856 -0.243949 -0.371500 -0.313017 -0.404608 -0.651468 -0.655895 0.184778 0.194136 0.181281 0.201135 0.173962 0.163262 0.159684 0.157809 0.216073 0.215299 0.153777 0.152959 0.150347 0.147907 0.149419 0.153698 0.342471 0.339826 -0.00000 -89.09457 -19.18614 -19.18585 -19.18512 -19.18446 -19.14397 -19.14396 -14.57957 -14.57853 -14.35988 -14.35717 -10.28090 -10.26275 -10.26268 -10.23788 -10.23419 -10.23406 -10.20705 -10.20556 -10.16849 -10.16498 -10.15490 -10.15399 -8.15569 -6.11841 -6.11817 -6.11689 -1.26208 -1.26140 -1.14850 -1.08688 -1.08625 -1.03799 -0.98524 -0.93163 -0.91656 -0.86089 -0.83024 -0.79495 -0.78087 -0.74228 -0.73210 -0.71121 -0.69878 -0.65874 -0.62468 -0.62367 -0.60364 -0.59794 -0.59203 -0.57604 -0.56447 -0.55540 -0.55298 -0.55016 -0.54273 -0.53493 -0.53154 -0.51847 -0.51257 -0.49352 -0.47790 -0.47207 -0.46369 -0.45545 -0.43668 -0.42838 -0.41633 -0.41150 -0.39839 -0.38627 -0.37810 -0.36814 -0.36330 -0.35773 -0.35609 -0.35390 -0.35266 -0.34929 -0.34670 -0.34452 -0.34189 -0.34097 -0.33860 -0.33357 -0.33193 -0.32681 -0.32450 -0.30656 -0.30147 -0.23555 -0.11971 -0.11248 -0.05865 -0.04346 -0.00475 0.01120 0.01996 0.02189 0.02550 0.03024 0.03521 0.03760 0.04003 0.04684 0.04937 0.05445 0.05583 0.06003 0.06422 0.06892 0.07128 0.07438 0.07740 0.08075 0.08393 0.08999 0.09166 0.09373 0.09621 0.09791 0.10246 0.10467 0.10821 0.11305 0.11578 0.11616 0.12135 0.12620 0.12773 0.13157 0.13998 0.14074 0.14438 0.14588 0.14907 0.15970 0.16061 0.16254 0.16490 0.16800 0.16953 0.17464 0.17555 0.17779 0.18288 0.18530 0.18797 0.19024 0.19379 0.19906 0.20325 0.20555 0.20806 0.21180 0.21493 0.21849 0.21996 0.22127 0.22549 0.22630 0.23053 0.23617 0.23893 0.23969 0.24213 0.24358 0.24753 0.25270 0.25652 0.25873 0.26042 0.26178 0.26856 0.27029 0.27376 0.27745 0.28033 0.28111 0.28402 0.28821 0.29099 0.29162 0.29467 0.29771 0.30092 0.30618 0.30911 0.31391 0.31510 0.31816 0.32368 0.32611 0.32678 0.33535 0.33867 0.34272 0.34694 0.34998 0.35067 0.35673 0.36260 0.36457 0.36601 0.37328 0.37898 0.38054 0.38636 0.38740 0.39005 0.39738 0.40351 0.41133 0.41455 0.41856 0.42357 0.42558 0.43185 0.43652 0.44181 0.44740 0.44772 0.45129 0.45528 0.46580 0.47038 0.48167 0.49281 0.49876 0.50258 0.50748 0.51336 0.51551 0.52577 0.53495 0.54120 0.54535 0.55407 0.56725 0.58312 0.58931 0.59658 0.60659 0.60964 0.61764 0.62317 0.62561 0.62989 0.64524 0.64873 0.65217 0.66065 0.66488 0.67029 0.67365 0.67788 0.68481 0.69446 0.69812 0.70333 0.70719 0.70753 0.71852 0.72145 0.72855 0.73625 0.74285 0.74895 0.75277 0.75838 0.76062 0.77018 0.78140 0.78372 0.78839 0.79664 0.79784 0.80874 0.81417 0.82161 0.83073 0.84465 0.85179 0.85772 0.86390 0.87118 0.88742 0.89742 0.89799 0.90608 0.91377 0.92026 0.93138 0.93623 0.95020 0.95416 0.96375 0.96712 0.97057 0.97450 0.98044 0.99514 1.00509 1.01526 1.02104 1.02764 1.04444 1.04924 1.05896 1.06689 1.06879 1.08259 1.10290 1.11037 1.12653 1.12860 1.14325 1.14937 1.15459 1.15977 1.16186 1.16961 1.18084 1.19004 1.19150 1.20069 1.20604 1.21358 1.21842 1.22132 1.23350 1.23824 1.24260 1.24318 1.25250 1.26790 1.27145 1.27899 1.28824 1.30704 1.32584 1.33660 1.34213 1.36808 1.37601 1.40300 1.40467 1.42580 1.43548 1.45151 1.45870 1.46686 1.47362 1.49219 1.50313 1.51460 1.53169 1.53532 1.54251 1.54835 1.55653 1.56110 1.57490 1.58133 1.58797 1.59228 1.59820 1.60138 1.60928 1.61166 1.61881 1.62581 1.63299 1.64091 1.64308 1.64618 1.66554 1.67093 1.67265 1.68827 1.69409 1.70781 1.71667 1.71681 1.72655 1.73383 1.73926 1.75659 1.75849 1.76505 1.77597 1.79001 1.79182 1.81188 1.81935 1.82073 1.83448 1.84795 1.85211 1.85543 1.87703 1.87918 1.89055 1.89243 1.90597 1.91112 1.92432 1.93278 1.94650 1.96217 1.97231 1.98031 1.98691 1.99712 2.02050 2.04290 2.04852 2.05190 2.07055 2.10396 2.10783 2.12051 2.13061 2.14155 2.14800 2.16066 2.16436 2.16920 2.19336 2.20879 2.21892 2.22791 2.23915 2.24881 2.27695 2.29484 2.31237 2.32647 2.33758 2.35824 2.36673 2.36918 2.37334 2.39560 2.40249 2.42508 2.43846 2.44152 2.44784 2.45885 2.47381 2.48400 2.52240 2.53078 2.53316 2.53900 2.54723 2.55092 2.56449 2.56776 2.57260 2.58388 2.59368 2.59780 2.61467 2.62413 2.63100 2.65307 2.66052 2.66373 2.66841 2.68536 2.70008 2.70720 2.72024 2.72445 2.73772 2.74072 2.74762 2.75279 2.77149 2.77751 2.79266 2.79375 2.79627 2.80764 2.81583 2.81770 2.82083 2.83118 2.83284 2.83844 2.84311 2.85233 2.86282 2.87221 2.87501 2.88268 2.89323 2.89653 2.90001 2.92192 2.93190 2.93672 2.94893 2.95049 2.97355 3.00276 3.02072 3.03113 3.03958 3.05583 3.09253 3.09633 3.10897 3.12011 3.13446 3.14364 3.16348 3.17308 3.19293 3.20743 3.25442 3.29012 3.30467 3.31528 3.33409 3.35008 3.36928 3.39178 3.40904 3.43489 3.46936 3.53720 3.54556 3.55315 3.56756 3.57033 3.60725 3.61428 3.67620 3.72947 3.75269 3.76606 3.79419 3.80270 3.80888 3.81921 3.82275 3.83361 3.84379 3.84699 3.88030 3.90361 3.92582 3.95574 3.95913 4.09637 4.11972 4.12711 4.16645 4.17467 4.25576 4.29331 4.30308 4.51608 4.52697 4.66816 4.67822 4.72935 4.79920 4.86007 5.01686 5.02347 5.04455 5.05501 5.06714 5.07164 5.08082 5.08736 5.09314 5.10210 5.10974 5.12984 5.20431 5.21009 5.28822 5.68258 5.71498 6.22878 6.23781 8.14844 17.32488 17.38064 17.51097 23.53226 23.85930 23.86741 23.89287 23.92067 23.92683 23.96079 23.96630 23.98549 24.00930 24.05117 24.13300 35.37598 35.40283 35.51072 35.63514 49.85898 49.87523 49.87841 49.89001 49.96602 49.97228 189.25280 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.953989 -0.300090 -0.298502 -0.017868 -0.024236 -0.031159 -0.025196 0.740087 -0.177297 -0.201753 -0.474855 -0.539117 -0.185902 -0.097438 -0.080217 -0.042781 -0.207895 -0.170003 -0.182944 -0.405013 -0.440633 -0.649529 -0.649198 0.201626 0.197533 0.190791 0.208273 0.180621 0.166690 0.162905 0.160356 0.221185 0.220314 0.155945 0.154550 0.152031 0.150275 0.150806 0.155809 0.337982 0.339859 -0.00000 -2.37029804e+00 -6.51330640e-01 2.21871224e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0247 -1.6555 5.6394 8.4167 -162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107 -2.2242 -11.6973 13.9215 -7.9195 22.2470 -14.5107 -235.9742 -16.7346 17.5425 3.6871 -24.4919 99.0504 23.9580 -1.7161 8.4798 16.4124 -7865.9044 -3210.1436 -1358.0882 -130.6200 373.6920 -39.2145 -79.0005 74.0280 -3.8302 -1692.2735 -1352.9899 -733.5048 -43.0368 40.5480 9.8191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1536.8050877 2.551E-9 8.218E-6 -2.6463899,-9.6626852,12.3090751,-4.9094658,-16.2306863,10.1930503 C01 [X(C12H18N4O6S1)] 2.4280369 0.389604 2.217673 -0.000015609 -0.000007881 0.000004678 0.000003491 -0.000021834 0.000015133 0.000009690 0.000011152 0.000005270 0.000014601 -0.000002681 0.000014020 0.000010066 -0.000004708 -0.000017358 0.000000317 -0.000017829 -0.000002436 -0.000005845 0.000003162 0.000000213 -0.000016098 0.000011615 0.000008567 -0.000009087 0.000024757 -0.000014135 -0.000014840 0.000002074 0.000021335 0.000013606 -0.000001685 -0.000011963 0.000005303 -0.000001688 -0.000004147 0.000012485 -0.000004929 -0.000009011 0.000009111 0.000004180 -0.000003473 0.000000273 0.000005711 -0.000001902 -0.000002283 0.000002784 -0.000000749 -0.000003531 -0.000025537 0.000014881 -0.000010104 0.000006287 -0.000004927 -0.000025524 -0.000005885 -0.000000141 0.000010935 0.000015098 0.000001733 0.000014786 -0.000008655 -0.000002303 -0.000003112 0.000000928 -0.000005362 0.000000026 0.000003785 -0.000001207 -0.000000190 0.000003394 -0.000003033 -0.000001551 0.000003865 0.000000345 0.000000720 0.000002463 -0.000000897 0.000002778 0.000001797 0.000001302 -0.000000418 -0.000001939 0.000001622 0.000000335 0.000000548 0.000000228 -0.000000985 0.000002957 -0.000002618 0.000000092 0.000002594 -0.000004441 0.000002177 -0.000007735 0.000000591 -0.000002643 0.000000022 0.000001949 -0.000000813 0.000001143 0.000000439 0.000002025 0.000003469 -0.000001799 -0.000002256 0.000003385 -0.000002293 0.000002199 0.000004448 -0.000002191 0.000000752 0.000001711 -0.000002451 0.000000209 0.000004934 -0.000004603 0.000002914 -0.000006733 0.000006017 -0.000003999 -0.000008544 0.000005120 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8845,.1237,-.1856;-4.2492,1.2469,-1.0556;-4.3878,-1.2243,-.4698;1.3059,-2.3645,1.6946;1.6517,2.1132,-1.6593;-.0576,-3.5199,.4724;.3184,3.3757,-.5107;2.1089,-.1826,.0335;.4366,-2.4548,.8346;.7316,2.2729,-.8636;-4.4358,.5155,1.3325;2.9518,.8683,.6364;2.8279,-1.3504,-.5021;.7545,-.104,-.0245;2.3601,1.4848,1.9059;3.771,-.9623,-1.6469;-.0976,-1.2169,.2479;.039,1.0858,-.3503;-2.0972,.0316,-.1451;-1.4772,-1.1756,.1547;-1.3437,1.1743,-.3739;3.3506,2.4602,2.5432;4.4831,-2.1968,-2.2026;3.2148,1.6433,-.0895;3.8833,.3657,.9042;3.3826,-1.8408,.3043;2.1051,-2.0651,-.8961;1.4266,2.0131,1.696;2.1153,.677,2.603;3.1873,-.4726,-2.4326;4.5102,-.2374,-1.2958;-2.0557,-2.0631,.3756;-1.8136,2.1122,-.6399;2.9326,2.8979,3.4533;4.2851,1.9568,2.8095;3.5921,3.2783,1.8577;5.0799,-2.6889,-1.4282;3.7651,-2.9277,-2.5878;5.1549,-1.9229,-3.0202;-4.1076,1.4338,1.6286;-4.197,-.1993,2.0189; Gaussian 16 GINC-GANDULLAS APULGAR Optimization oryzalin CONF31 water EM64L-G16RevC.01 117 C1[X(C12H18N4O6S)] 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8845,.1237,-.1856;-4.2492,1.2469,-1.0556;-4.3878,-1.2243,-.4698;1.3059,-2.3645,1.6946;1.6517,2.1132,-1.6593;-.0576,-3.5199,.4724;.3184,3.3757,-.5107;2.1089,-.1826,.0335;.4366,-2.4548,.8346;.7316,2.2729,-.8636;-4.4358,.5155,1.3325;2.9518,.8683,.6364;2.8279,-1.3504,-.5021;.7545,-.104,-.0245;2.3601,1.4848,1.9059;3.771,-.9623,-1.6469;-.0977,-1.2169,.2479;.039,1.0858,-.3503;-2.0972,.0316,-.1451;-1.4772,-1.1756,.1547;-1.3437,1.1743,-.3739;3.3506,2.4602,2.5432;4.4831,-2.1968,-2.2026;3.2148,1.6433,-.0895;3.8833,.3657,.9042;3.3826,-1.8408,.3043;2.1051,-2.0651,-.8961;1.4266,2.0131,1.696;2.1153,.677,2.603;3.1873,-.4726,-2.4326;4.5102,-.2374,-1.2958;-2.0557,-2.0631,.3756;-1.8136,2.1122,-.6399;2.9326,2.8979,3.4533;4.2851,1.9568,2.8095;3.5921,3.2783,1.8577;5.0799,-2.6889,-1.4282;3.7651,-2.9277,-2.5878;5.1549,-1.9229,-3.0202;-4.1076,1.4338,1.6286;-4.197,-.1993,2.0189; Optimization oryzalin CONF31 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 40 41 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/3_herbicides/oryzalin/gaussian/water/CONF31/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 1 1 1 4 5 6 7 8 8 8 9 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 17 18 19 19 20 21 22 22 22 23 23 23 2 3 11 19 9 10 9 10 12 13 14 17 18 40 41 15 24 25 16 26 27 17 18 22 28 29 23 30 31 20 21 20 21 32 33 34 35 36 37 38 39 1.4668 1.4667 1.662 1.7902 1.2262 1.2269 1.2288 1.2295 1.476 1.4722 1.3579 1.4704 1.4671 1.0192 1.0193 1.5303 1.0939 1.0918 1.5332 1.0947 1.0902 1.4279 1.426 1.5292 1.0929 1.0947 1.5297 1.0944 1.0932 1.3833 1.3857 1.3898 1.3878 1.0822 1.0822 1.0929 1.0943 1.0944 1.0945 1.0946 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A69 A70 A71 A72 2 2 2 3 3 11 12 12 13 4 4 6 5 5 7 1 1 40 8 8 8 15 15 24 8 8 8 16 16 26 8 8 17 12 12 12 22 22 28 13 13 13 23 23 30 9 9 14 10 10 14 1 1 20 17 17 19 18 18 19 15 15 15 34 34 35 16 16 16 37 37 38 1 1 1 1 1 1 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 3 11 19 11 19 19 13 14 14 6 17 17 7 18 18 40 41 41 15 24 25 24 25 25 16 26 27 26 27 27 17 18 18 22 28 29 28 29 29 23 30 31 30 31 31 14 20 20 14 21 21 20 21 21 19 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 120.2356 106.1883 107.5233 106.2454 107.4404 108.8247 115.7527 123.0811 121.164 123.7587 118.3897 117.7765 123.712 118.3991 117.8212 111.7697 111.8429 111.1471 113.8833 111.7537 105.048 110.9828 108.1709 106.4899 111.7935 109.5656 109.1284 110.592 107.692 107.9656 122.8176 123.9519 113.2291 110.6205 111.4477 108.5061 108.9676 110.4925 106.7389 110.6903 108.7382 110.1217 110.3991 109.6906 107.1308 121.0282 114.4797 123.9879 121.2098 114.4142 123.9088 119.668 119.7339 120.5701 119.0374 119.6631 121.189 119.0969 119.5286 121.2241 110.7778 111.1701 111.0211 107.9536 107.8486 107.9303 111.0829 111.185 110.8332 107.8455 107.8577 107.8903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2 2 3 3 19 19 2 2 3 3 11 11 13 13 13 14 14 14 12 12 12 14 14 14 12 12 13 13 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 18 18 8 8 17 17 12 12 12 28 28 28 29 29 29 13 13 13 30 30 30 31 31 31 9 9 14 14 10 10 14 14 1 1 21 21 1 1 20 20 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 11 11 11 11 11 19 19 19 19 19 19 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 20 20 20 20 21 21 21 21 20 20 20 20 21 21 21 21 40 41 40 41 40 41 20 21 20 21 20 21 15 24 25 15 24 25 16 26 27 16 26 27 17 18 17 18 14 20 14 20 14 21 14 21 22 28 29 22 28 29 22 28 29 23 30 31 23 30 31 23 30 31 9 20 9 20 10 21 10 21 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 19 32 19 32 19 33 19 33 17 32 17 32 18 33 18 33 -52.6564 -178.0082 178.2385 52.8868 62.8245 -62.5272 -155.6693 26.2462 -24.9237 156.9918 89.7154 -88.3691 -140.3668 92.8822 -22.1889 39.0993 -87.6517 157.2772 -62.3714 60.5919 178.6097 118.1514 -118.8852 -0.8674 -137.8471 41.6891 41.5909 -138.8729 38.2795 -133.8885 -144.7527 43.0793 39.1849 -133.2662 -143.6941 43.8548 174.3839 -64.2204 53.0254 -58.4641 62.9316 -179.8227 58.0131 179.4088 -63.3455 -178.8605 -57.4238 59.676 58.7612 -179.802 -62.7022 -58.9946 62.4421 179.542 10.7446 -177.8576 -168.8367 2.5611 10.1066 -178.1809 -170.3176 1.395 -179.6914 -59.659 60.5067 57.4588 177.4911 -62.3431 -59.5144 60.518 -179.3162 -60.2043 59.9056 179.905 179.3437 -60.5463 59.453 61.5129 -178.3771 -58.3778 167.992 -8.2309 -3.912 179.8651 168.3515 -7.2462 -3.8676 -179.4653 -176.817 -0.6537 1.2512 177.4145 -179.4756 -3.9552 2.4574 177.9779 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00179 0.00199 0.00268 0.00300 0.00345 0.00357 0.00407 0.00467 0.00515 0.00713 0.00957 0.01181 0.01557 0.01622 0.01733 0.01808 0.01884 0.02044 0.02737 0.02883 0.03171 0.03682 0.03743 0.03829 0.03852 0.04299 0.04400 0.04456 0.04482 0.04509 0.04517 0.04606 0.05137 0.05538 0.06913 0.07110 0.08263 0.08578 0.10320 0.10416 0.10647 0.11174 0.11265 0.11459 0.11975 0.12014 0.12049 0.12545 0.12749 0.13431 0.13686 0.13860 0.13928 0.15089 0.15798 0.15828 0.15835 0.17055 0.17232 0.18098 0.18420 0.18947 0.19449 0.20544 0.20727 0.21114 0.21245 0.21882 0.22610 0.22963 0.23621 0.24066 0.24974 0.25255 0.25874 0.26536 0.27617 0.28298 0.30125 0.30242 0.30406 0.31094 0.32505 0.32644 0.32783 0.32936 0.32985 0.33060 0.33148 0.33177 0.33563 0.33770 0.33959 0.34066 0.34170 0.34270 0.35855 0.36163 0.36387 0.36925 0.38268 0.38732 0.41247 0.42839 0.43906 0.44115 0.46080 0.46599 0.50881 0.52682 0.52843 0.55007 0.56578 0.59291 0.73658 0.74669 0.75082 Angle between quadratic step and forces= 76.96 degrees. 1 2 0.00044928 0.00000015 0.00000013 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 A69 A70 A71 A72 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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.77181 2.77168 3.14078 3.38290 2.31712 2.31842 2.32205 2.32338 2.78919 2.78207 2.56608 2.77859 2.77248 1.92595 1.92617 2.89194 2.06722 2.06329 2.89725 2.06877 2.06017 2.69839 2.69480 2.88985 2.06527 2.06873 2.89068 2.06820 2.06590 2.61399 2.61867 2.62637 2.62251 2.04507 2.04506 2.06537 2.06795 2.06806 2.06836 2.06842 2.06570 2.09851 1.85333 1.87664 1.85433 1.87519 1.89935 2.02027 2.14817 2.11471 2.16000 2.06629 2.05559 2.15918 2.06645 2.05637 1.95075 1.95203 1.93988 1.98764 1.95047 1.83343 1.93702 1.88794 1.85860 1.95116 1.91228 1.90465 1.93020 1.87958 1.88436 2.14357 2.16337 1.97622 1.93069 1.94513 1.89379 1.90184 1.92846 1.86295 1.93191 1.89784 1.92199 1.92683 1.91446 1.86978 2.11234 1.99805 2.16400 2.11551 1.99690 2.16262 2.08860 2.08975 2.10435 2.07759 2.08851 2.11515 2.07863 2.08617 2.11576 1.93344 1.94028 1.93768 1.88415 1.88231 1.88374 1.93876 1.94054 1.93440 1.88226 1.88247 1.88304 -0.91903 -3.10683 3.11085 0.92305 1.09649 -1.09131 -2.71694 0.45808 -0.43500 2.74002 1.56583 -1.54233 -2.44986 1.62110 -0.38727 0.68241 -1.52981 2.74500 -1.08859 1.05753 3.11733 2.06213 -2.07494 -0.01514 -2.40589 0.72761 0.72590 -2.42379 0.66810 -2.33679 -2.52641 0.75188 0.68390 -2.32593 -2.50794 0.76541 3.04357 -1.12086 0.92547 -1.02039 1.09836 -3.13850 1.01252 3.13127 -1.10559 -3.12171 -1.00223 1.04154 1.02558 -3.13814 -1.09436 -1.02965 1.08982 3.13360 0.18753 -3.10420 -2.94676 0.04470 0.17639 -3.10984 -2.97260 0.02435 -3.13621 -1.04125 1.05604 1.00284 3.09780 -1.08809 -1.03872 1.05624 -3.12966 -1.05076 1.04555 3.13993 3.13014 -1.05673 1.03765 1.07360 -3.11327 -1.01888 2.93201 -0.14366 -0.06828 3.13924 2.93829 -0.12647 -0.06750 -3.13226 -3.08604 -0.01141 0.02184 3.09647 -3.13244 -0.06903 0.04289 3.10630 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00002 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 0.00001 0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00000 0.00003 0.00003 0.00002 -0.00006 0.00007 -0.00005 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00074 -0.00089 -0.00077 -0.00091 -0.00081 -0.00095 -0.00024 -0.00008 -0.00024 -0.00008 -0.00022 -0.00007 -0.00004 -0.00007 -0.00007 0.00040 0.00037 0.00037 -0.00018 -0.00015 -0.00019 -0.00061 -0.00058 -0.00062 -0.00023 -0.00026 0.00023 0.00020 0.00006 -0.00005 0.00008 -0.00002 0.00045 0.00042 0.00041 0.00038 0.00043 0.00046 0.00043 0.00046 0.00050 0.00046 0.00045 0.00048 0.00045 -0.00006 -0.00006 -0.00006 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00004 -0.00019 -0.00007 -0.00016 -0.00004 0.00004 0.00007 0.00000 0.00003 0.00032 0.00030 0.00031 0.00029 0.00027 0.00028 0.00030 0.00029 0.00029 -0.00013 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 -0.00011 -0.00010 -0.00010 0.00012 0.00006 0.00001 -0.00005 0.00003 -0.00003 0.00000 -0.00006 0.00019 0.00024 0.00004 0.00009 -0.00019 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2.06526 2.06873 2.89068 2.06820 2.06590 2.61399 2.61864 2.62636 2.62254 2.04508 2.04507 2.06538 2.06795 2.06806 2.06836 2.06842 2.06571 2.09851 1.85337 1.87659 1.85434 1.87524 1.89929 2.02023 2.14822 2.11471 2.15997 2.06631 2.05560 2.15920 2.06641 2.05639 1.95083 1.95206 1.93992 1.98760 1.95050 1.83344 1.93704 1.88792 1.85859 1.95116 1.91223 1.90467 1.93025 1.87958 1.88433 2.14359 2.16336 1.97621 1.93070 1.94514 1.89377 1.90186 1.92846 1.86292 1.93192 1.89783 1.92201 1.92683 1.91445 1.86978 2.11236 1.99808 2.16396 2.11548 1.99691 2.16265 2.08863 2.08977 2.10429 2.07766 2.08847 2.11513 2.07865 2.08616 2.11576 1.93343 1.94030 1.93768 1.88413 1.88232 1.88374 1.93876 1.94055 1.93440 1.88226 1.88247 1.88304 -0.91977 -3.10771 3.11008 0.92214 1.09569 -1.09226 -2.71718 0.45800 -0.43524 2.73994 1.56561 -1.54240 -2.44990 1.62103 -0.38734 0.68281 -1.52944 2.74537 -1.08877 1.05738 3.11714 2.06152 -2.07552 -0.01576 -2.40611 0.72735 0.72613 -2.42359 0.66816 -2.33684 -2.52633 0.75185 0.68436 -2.32551 -2.50752 0.76579 3.04400 -1.12040 0.92590 -1.01993 1.09886 -3.13803 1.01297 3.13176 -1.10513 -3.12177 -1.00230 1.04148 1.02554 -3.13817 -1.09440 -1.02969 1.08978 3.13356 0.18734 -3.10427 -2.94692 0.04466 0.17643 -3.10978 -2.97260 0.02438 -3.13589 -1.04095 1.05635 1.00313 3.09808 -1.08781 -1.03842 1.05653 -3.12936 -1.05089 1.04543 3.13981 3.13001 -1.05685 1.03753 1.07350 -3.11337 -1.01899 2.93213 -0.14359 -0.06827 3.13919 2.93832 -0.12650 -0.06750 -3.13232 -3.08585 -0.01116 0.02187 3.09656 -3.13263 -0.06916 0.04285 3.10632 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.001908 0.000449 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.248336e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 645 A 622 A 622 986 645 91 91 2296.9899191812 41 41 41 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 -0.0513781202 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.466779 0.000000 1.466709 2.543485 0.000000 6.055292 7.173928 6.196999 0.000000 6.064554 5.994617 7.002085 5.605199 0.000000 5.324827 6.528920 4.990778 2.165151 6.260830 0.000000 5.324022 5.068687 6.581041 6.228087 2.165910 6.975526 0.000000 6.005204 6.607211 6.598908 2.857429 2.888824 4.003030 4.020442 0.000000 5.134305 6.263553 5.146852 1.226165 5.344402 1.228774 5.984893 2.932807 0.000000 5.136803 5.088993 6.212381 5.327295 1.226855 5.997050 1.229479 2.954877 5.032112 0.000000 1.662030 2.504614 2.505491 6.433731 6.968642 6.016038 5.846467 6.708842 5.728073 5.883383 0.000000 6.925685 7.406813 7.711862 3.778941 2.917228 5.323596 3.812843 1.475977 4.172425 3.025262 7.428773 0.000000 6.879591 7.558928 7.216854 2.858394 3.836501 3.739374 5.351045 1.472207 2.953791 4.201554 7.720673 2.496826 0.000000 4.647366 5.284441 5.281736 2.892981 2.897143 3.546138 3.540495 1.357913 2.522984 2.520765 5.400466 2.492063 2.465842 0.000000 6.724691 7.246347 7.649644 3.996706 3.688837 5.740030 3.685625 2.519824 4.513142 3.308076 6.888591 1.530350 3.749100 2.971315 0.000000 7.868945 8.339855 8.247396 4.382738 3.734957 5.068650 5.659477 2.488763 4.416280 4.507490 8.855069 3.038998 1.533158 3.530969 4.538887 0.000000 4.040458 5.000499 4.349770 2.319462 4.217489 2.314268 4.673433 2.446355 1.470366 3.755251 4.795571 3.714637 3.023079 1.427928 4.011102 4.315223 0.000000 4.043071 4.348824 4.994727 4.206071 2.317286 4.679571 2.312537 2.457734 3.754671 1.467133 4.814730 3.083059 3.706126 1.426029 3.261460 4.450037 2.383019 0.000000 1.790151 2.633872 2.632443 4.550467 4.547481 4.141773 4.141454 4.215298 3.682639 3.679873 2.808393 5.177165 5.127691 2.857435 5.117172 6.138227 2.389829 2.390932 0.000000 2.756663 3.875261 2.977290 3.395604 4.888395 2.758969 4.937724 3.722972 2.400206 4.219903 3.605635 4.901573 4.358363 2.482086 4.986850 5.552844 1.383266 2.769011 1.389815 0.000000 2.755879 2.985290 3.876761 4.880852 3.392031 4.940273 2.761757 3.731983 4.219071 2.398628 3.592722 4.423321 4.877753 2.481667 4.360267 5.687272 2.767199 1.385742 1.387774 2.412343 0.000000 8.077873 8.495913 9.084957 5.308370 4.546209 7.187901 4.399873 3.850309 5.963895 4.301274 8.116424 2.515738 4.905840 4.461817 1.529244 5.426492 5.538952 4.607407 6.542416 6.498517 5.674467 0.000000 8.914502 9.456589 9.090670 5.030948 5.185338 5.433613 7.159629 3.833210 5.066059 5.987010 9.969957 4.449667 2.519469 4.798529 5.911126 1.529682 5.286566 5.827124 7.245550 6.490296 6.975623 6.744808 0.000000 7.260695 7.536667 8.134297 4.784316 2.264549 6.138671 3.401156 2.138222 5.036553 2.676150 7.862971 1.093928 3.046601 3.018298 2.176602 3.086025 4.389398 3.234854 5.551326 5.479041 4.591336 2.759941 4.562855 0.000000 7.847625 8.411640 8.533912 3.836924 3.821752 5.551195 4.875578 2.051204 4.454238 4.086103 8.331536 1.091844 2.456940 3.297374 2.139216 2.878258 4.334013 4.107448 6.081036 5.627795 5.441450 2.712361 4.071652 1.751244 0.000000 7.543855 8.344328 7.833150 2.553424 4.741941 3.831814 6.104610 2.108395 3.055690 5.031358 8.230273 2.763259 1.094746 3.167260 3.830293 2.174783 3.536176 4.491420 5.808236 4.907351 5.647032 4.848993 2.760786 3.510332 2.340839 0.000000 6.416394 7.167384 6.560938 2.727664 4.271503 2.943946 5.739607 2.099471 2.435388 4.550303 7.376275 3.416201 1.090193 2.535643 4.529710 2.134243 2.622983 3.807096 4.755903 3.837682 4.760275 5.818772 2.716434 3.953962 3.508854 1.767269 0.000000 5.942872 6.353983 6.998459 4.379254 3.364371 5.857820 2.820378 2.837348 4.656614 2.665036 6.061607 2.181626 4.255332 2.809590 1.092892 5.052096 3.853980 2.640605 4.442162 4.579813 3.558467 2.149292 6.501070 2.553943 3.062072 4.540429 4.879604 0.000000 6.639297 7.363248 7.439601 3.275873 4.521607 5.184149 4.495234 2.709501 3.969102 4.059454 6.675174 2.145670 3.776176 3.060316 1.094725 4.846638 3.745767 3.633211 5.070872 4.725670 4.590679 2.170062 6.079348 3.064699 2.471548 3.637273 4.445542 1.755562 0.000000 7.444047 7.755895 7.861242 4.914529 3.105203 5.315502 5.170504 2.707118 4.708488 4.003707 8.559450 3.357419 2.150918 3.442827 4.831007 1.094444 4.304603 4.083595 5.780291 5.380077 5.242129 5.778116 2.169057 3.157151 3.510233 3.066034 2.463288 5.130689 5.275214 0.000000 8.475503 8.887569 8.990621 4.871855 3.718722 5.896344 5.589571 2.745264 5.103933 4.557049 9.354545 2.717521 2.167699 3.967312 4.223837 1.093226 4.957323 4.757794 6.712237 6.231622 6.091913 4.833240 2.159165 2.582726 2.365819 2.530366 3.047094 4.850238 4.666124 1.760058 0.000000 2.905415 4.220878 2.618559 3.623674 5.943639 2.474680 6.000205 4.582274 2.564292 5.301453 3.637255 5.808324 5.012761 3.448977 5.867597 6.265164 2.136890 3.850963 2.158831 1.082205 3.398477 7.374730 7.029954 6.459996 6.438216 5.443308 4.350782 5.521312 5.465068 6.156640 7.016997 0.000000 2.906721 2.617955 4.217553 5.934848 3.612102 6.003460 2.481635 4.594091 5.300479 2.560048 3.649178 5.087765 5.792375 3.447529 4.928932 6.453955 3.849124 2.137680 2.157349 3.399144 1.082202 6.076392 7.788263 5.080088 6.155466 6.596850 5.733323 3.995673 5.292723 5.907906 6.778041 4.303825 0.000000 8.210409 8.639122 9.272103 5.782114 5.328710 7.682200 4.772354 4.675814 6.460629 4.885786 8.029196 3.471949 5.805501 5.084354 2.172314 6.451018 6.032338 5.111192 6.816379 6.849816 5.992097 1.092948 7.768450 3.769003 3.716675 5.707438 6.650817 2.477711 2.514656 6.787403 5.905375 7.679018 6.316516 0.000000 8.892263 9.395559 9.802633 5.365849 5.189324 7.369899 5.363891 4.125381 6.178458 5.120425 8.961759 2.772092 4.901730 4.974236 2.178258 5.352029 5.986849 5.363944 7.291693 7.075490 6.513774 1.094310 6.512448 3.106138 2.514525 4.638162 5.887188 3.068194 2.527510 5.881008 4.660336 7.892317 7.008302 1.769009 0.000000 8.368159 8.608139 9.453563 6.090605 4.182378 7.839398 4.041776 4.184007 6.623687 4.074208 8.506298 2.776635 5.251439 4.799463 2.176440 5.504281 6.034334 4.723058 6.849838 6.959515 5.811119 1.094372 6.874377 2.570540 3.078557 5.353810 6.192483 2.513263 3.082741 5.713174 4.811306 7.913612 6.067920 1.767879 1.769899 0.000000 9.477071 10.132216 9.628129 4.909219 5.904771 5.540512 7.764938 4.152718 5.170651 6.621642 10.413413 4.630948 2.778687 5.230805 5.994553 2.177721 5.637655 6.389091 7.781880 6.913100 7.569592 6.728769 1.094530 4.902949 4.025297 2.569368 3.085766 6.724312 6.030686 3.082669 2.520287 7.386629 8.437560 7.723547 6.338190 6.972777 0.000000 8.578863 9.165337 8.593993 4.970286 5.544240 4.932437 7.478441 4.141183 4.797432 6.262622 9.720041 5.046440 2.777855 4.858719 6.452750 2.179020 5.088071 5.915846 7.006399 6.170282 6.915704 7.451715 1.094561 5.238098 4.801523 3.113127 2.522211 6.944814 6.531452 2.526897 3.075995 6.588686 7.766328 8.433583 7.297864 7.635918 1.769275 0.000000 9.691964 10.116580 9.902328 6.102404 5.514973 6.474528 7.600389 4.651015 6.115970 6.466955 10.810865 5.100549 3.476185 5.625512 6.609916 2.173528 6.226424 6.507908 8.042315 7.390753 7.669917 7.308825 1.093122 5.007076 4.717630 3.768278 3.719346 7.185768 6.900672 2.514043 2.495990 7.971462 8.396910 8.371698 7.056476 7.299996 1.768249 1.768641 0.000000 2.248886 2.694423 3.398106 6.613404 6.666425 6.502139 5.285527 6.618293 6.033307 5.507545 1.019167 7.151176 7.771219 5.360728 6.473781 8.862350 5.001206 4.607771 3.025558 3.987488 3.422958 7.583833 10.082557 7.524154 8.094453 8.281284 7.563925 5.564821 6.344030 8.564012 9.252678 4.243601 3.296815 7.418740 8.491448 7.920856 10.523812 9.938757 10.893703 0.000000 2.249864 3.398030 2.698240 5.922460 7.285881 5.527444 6.290325 6.611113 5.287733 6.221885 1.019283 7.359150 7.551789 5.357440 6.770848 8.803903 4.580048 5.020801 3.024178 3.438867 3.969128 8.019623 9.856695 7.923091 8.176416 7.942620 7.189896 6.051761 6.399600 8.626582 9.316927 3.280140 4.253594 7.904571 8.787479 8.531724 10.205004 9.594820 10.762067 1.681421 0.000000 C12H18N4O6S 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9694,.0852,-.2526;4.369,-.9578,-1.2034;4.4073,1.4711,-.4495;-1.2939,2.1992,1.8675;-1.4969,-2.0487,-1.7839;-.0042,3.4967,.7096;-.0894,-3.3251,-.7442;-2.0271,.1021,.0702;-.4442,2.3878,1.0038;-.5572,-2.2206,-1.0141;4.5634,-.3844,1.2269;-2.812,-1.0251,.6104;-2.8063,1.2699,-.373;-.6717,.0895,-.0118;-2.1719,-1.6997,1.8258;-3.7505,.9188,-1.5288;.1345,1.2188,.3253;.0904,-1.0411,-.4293;2.1807,.0927,-.181;1.5127,1.2469,.2104;1.4751,-1.0648,-.4781;-3.1071,-2.7607,2.4075;-4.5262,2.1548,-1.9876;-3.0525,-1.7595,-.1639;-3.7603,-.585,.9254;-3.3686,1.6781,.473;-2.1228,2.0422,-.7265;-1.2196,-2.1691,1.5668;-1.9516,-.9313,2.5738;-3.159,.5114,-2.3546;-4.4507,.1386,-1.2187;2.0549,2.1426,.4843;1.9817,-1.9597,-.8151;-2.6547,-3.2404,3.2791;-4.0584,-2.3199,2.721;-3.3235,-3.54,1.6703;-5.1311,2.5649,-1.1728;-3.8481,2.9424,-2.3311;-5.1989,1.9074,-2.8128;4.2814,-1.3349,1.4631;4.3046,.2699,1.9645; 0.3282529 0.1625223 0.1353219 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= 622 RedAO= T EigKep= 1.70D-06 NBF= 622 NBsUse= 618 1.00D-06 EigRej= 5.38D-07 NBFU= 618 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= 639 639 639 639 639 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1536.80508769304 -1536.80508769325 -0.000000000207 -1536.80508769 2 1.531873072262e+03 -8.198097398180e+03 2.832462087307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323776501 LenY= 11323359831 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12709 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= 790000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.60D+02 1.09D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 1.17D+02 2.19D+00. 123 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 1.17D+00 1.10D-01. 123 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 6.67D-03 6.01D-03. 123 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 2.03D-05 2.80D-04. 106 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 4.02D-08 1.27D-05. 47 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 7.00D-11 8.56D-07. 4 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.17D-13 5.47D-08. 2 vectors produced by pass 8 Test12= 4.80D-14 1.00D-09 XBig12= 2.27D-16 2.25D-09. InvSVY: IOpt=1 It= 1 EMax= 7.65D-15 Solved reduced A of dimension 774 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 345.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.256 0.210 365.641 -1.905 26.944 254.315 424.727 0.055 387.493 -4.907 20.212 271.470 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43160.900S 2023-02-24T11:58:28.000 -89.09457 -19.18614 -19.18585 -19.18512 -19.18446 -19.14397 -19.14396 -14.57957 -14.57853 -14.35988 -14.35717 -10.28090 -10.26275 -10.26268 -10.23788 -10.23419 -10.23406 -10.20705 -10.20556 -10.16849 -10.16498 -10.15490 -10.15399 -8.15569 -6.11841 -6.11817 -6.11689 -1.26208 -1.26140 -1.14850 -1.08688 -1.08625 -1.03799 -0.98524 -0.93163 -0.91656 -0.86089 -0.83024 -0.79495 -0.78087 -0.74228 -0.73210 -0.71121 -0.69878 -0.65874 -0.62468 -0.62367 -0.60364 -0.59794 -0.59203 -0.57604 -0.56447 -0.55540 -0.55298 -0.55016 -0.54273 -0.53493 -0.53154 -0.51847 -0.51257 -0.49352 -0.47790 -0.47207 -0.46369 -0.45545 -0.43668 -0.42838 -0.41633 -0.41150 -0.39839 -0.38627 -0.37810 -0.36814 -0.36330 -0.35773 -0.35609 -0.35390 -0.35266 -0.34929 -0.34670 -0.34452 -0.34189 -0.34097 -0.33860 -0.33357 -0.33193 -0.32681 -0.32450 -0.30656 -0.30147 -0.23555 -0.11971 -0.11248 -0.05865 -0.04346 -0.00475 0.01120 0.01996 0.02189 0.02550 0.03024 0.03521 0.03760 0.04003 0.04684 0.04937 0.05445 0.05583 0.06003 0.06422 0.06892 0.07128 0.07438 0.07740 0.08075 0.08393 0.08999 0.09166 0.09373 0.09621 0.09791 0.10246 0.10467 0.10821 0.11305 0.11578 0.11616 0.12135 0.12620 0.12773 0.13157 0.13998 0.14074 0.14438 0.14588 0.14907 0.15970 0.16061 0.16254 0.16490 0.16800 0.16953 0.17464 0.17555 0.17779 0.18288 0.18530 0.18797 0.19024 0.19379 0.19906 0.20325 0.20555 0.20806 0.21180 0.21493 0.21849 0.21996 0.22127 0.22549 0.22630 0.23053 0.23617 0.23893 0.23969 0.24213 0.24358 0.24753 0.25270 0.25652 0.25873 0.26042 0.26178 0.26856 0.27029 0.27376 0.27745 0.28033 0.28111 0.28402 0.28821 0.29099 0.29162 0.29467 0.29771 0.30092 0.30618 0.30911 0.31391 0.31510 0.31816 0.32368 0.32611 0.32678 0.33535 0.33867 0.34272 0.34694 0.34998 0.35067 0.35673 0.36260 0.36457 0.36601 0.37328 0.37898 0.38054 0.38636 0.38740 0.39005 0.39738 0.40351 0.41133 0.41455 0.41856 0.42357 0.42558 0.43185 0.43652 0.44181 0.44740 0.44772 0.45129 0.45528 0.46580 0.47038 0.48167 0.49281 0.49876 0.50258 0.50748 0.51336 0.51551 0.52577 0.53495 0.54120 0.54535 0.55407 0.56725 0.58312 0.58931 0.59658 0.60659 0.60964 0.61764 0.62317 0.62561 0.62989 0.64524 0.64873 0.65217 0.66065 0.66488 0.67029 0.67365 0.67788 0.68481 0.69446 0.69812 0.70333 0.70719 0.70753 0.71852 0.72145 0.72855 0.73625 0.74285 0.74895 0.75277 0.75838 0.76062 0.77018 0.78140 0.78372 0.78839 0.79664 0.79784 0.80874 0.81417 0.82161 0.83073 0.84465 0.85179 0.85772 0.86390 0.87118 0.88742 0.89742 0.89799 0.90608 0.91377 0.92026 0.93138 0.93623 0.95020 0.95416 0.96375 0.96712 0.97057 0.97450 0.98044 0.99514 1.00509 1.01526 1.02104 1.02764 1.04444 1.04924 1.05896 1.06689 1.06879 1.08259 1.10290 1.11037 1.12653 1.12860 1.14325 1.14937 1.15459 1.15977 1.16186 1.16961 1.18084 1.19004 1.19150 1.20069 1.20604 1.21358 1.21842 1.22132 1.23350 1.23824 1.24260 1.24318 1.25250 1.26790 1.27145 1.27899 1.28824 1.30704 1.32584 1.33660 1.34213 1.36808 1.37601 1.40300 1.40467 1.42580 1.43548 1.45151 1.45870 1.46686 1.47362 1.49219 1.50313 1.51460 1.53169 1.53532 1.54251 1.54835 1.55653 1.56110 1.57490 1.58133 1.58797 1.59228 1.59820 1.60138 1.60928 1.61166 1.61881 1.62581 1.63299 1.64091 1.64308 1.64618 1.66554 1.67093 1.67265 1.68827 1.69409 1.70781 1.71667 1.71681 1.72655 1.73383 1.73926 1.75659 1.75849 1.76505 1.77597 1.79001 1.79182 1.81188 1.81935 1.82073 1.83448 1.84795 1.85211 1.85543 1.87703 1.87918 1.89055 1.89243 1.90597 1.91112 1.92432 1.93278 1.94650 1.96217 1.97231 1.98031 1.98691 1.99712 2.02050 2.04290 2.04852 2.05190 2.07055 2.10396 2.10783 2.12051 2.13061 2.14155 2.14800 2.16066 2.16436 2.16920 2.19336 2.20879 2.21892 2.22791 2.23915 2.24881 2.27695 2.29484 2.31237 2.32647 2.33758 2.35824 2.36673 2.36918 2.37334 2.39560 2.40249 2.42508 2.43846 2.44152 2.44784 2.45885 2.47381 2.48400 2.52240 2.53078 2.53316 2.53900 2.54723 2.55092 2.56449 2.56776 2.57260 2.58388 2.59368 2.59780 2.61467 2.62413 2.63100 2.65307 2.66052 2.66373 2.66841 2.68536 2.70008 2.70720 2.72024 2.72445 2.73772 2.74072 2.74762 2.75279 2.77149 2.77751 2.79266 2.79375 2.79627 2.80764 2.81583 2.81770 2.82083 2.83118 2.83284 2.83844 2.84311 2.85233 2.86282 2.87221 2.87501 2.88268 2.89323 2.89653 2.90001 2.92192 2.93190 2.93672 2.94893 2.95049 2.97355 3.00276 3.02072 3.03113 3.03958 3.05583 3.09253 3.09633 3.10897 3.12011 3.13446 3.14364 3.16348 3.17308 3.19293 3.20743 3.25442 3.29012 3.30467 3.31528 3.33409 3.35008 3.36928 3.39178 3.40904 3.43489 3.46936 3.53720 3.54556 3.55315 3.56756 3.57033 3.60725 3.61428 3.67620 3.72947 3.75269 3.76606 3.79419 3.80270 3.80888 3.81921 3.82275 3.83361 3.84379 3.84699 3.88030 3.90361 3.92582 3.95574 3.95913 4.09637 4.11972 4.12711 4.16645 4.17467 4.25576 4.29331 4.30308 4.51608 4.52697 4.66816 4.67822 4.72935 4.79920 4.86007 5.01686 5.02347 5.04455 5.05501 5.06714 5.07164 5.08082 5.08736 5.09314 5.10210 5.10974 5.12984 5.20431 5.21009 5.28822 5.68258 5.71498 6.22878 6.23781 8.14844 17.32488 17.38064 17.51097 23.53226 23.85930 23.86741 23.89287 23.92067 23.92683 23.96079 23.96630 23.98549 24.00930 24.05117 24.13300 35.37598 35.40283 35.51072 35.63514 49.85898 49.87523 49.87841 49.89001 49.96602 49.97228 189.25280 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.953989 -0.300090 -0.298502 -0.017868 -0.024236 -0.031159 -0.025196 0.740087 -0.177297 -0.201753 -0.474855 -0.539117 -0.185902 -0.097438 -0.080217 -0.042781 -0.207895 -0.170004 -0.182944 -0.405013 -0.440633 -0.649529 -0.649198 0.201626 0.197533 0.190791 0.208273 0.180621 0.166690 0.162905 0.160356 0.221185 0.220314 0.155945 0.154550 0.152031 0.150275 0.150806 0.155809 0.337982 0.339859 -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 S O O O O O O N N N N C C C C C C C C C C C C 0.953989 -0.300090 -0.298502 -0.017868 -0.024236 -0.031159 -0.025196 0.740087 -0.177297 -0.201753 0.202987 -0.139958 0.213161 -0.097438 0.267094 0.280479 -0.207895 -0.170004 -0.182944 -0.183828 -0.220319 -0.187003 -0.192307 -0.00000 -2.37029823e+00 -6.51330546e-01 2.21871234e+00 4.15256228e+02 2.09685193e-01 3.65640894e+02 -1.90503360e+00 2.69439044e+01 2.54315326e+02 -11.1929 -3.0777 0.0004 0.0011 0.0012 11.3415 27.5111 43.1410 45.7404 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3313 43.0944 45.6373 51.0118 54.2496 70.6509 77.2280 84.6932 97.4962 102.2341 111.0271 121.9921 171.2848 178.9959 192.2562 227.8723 231.1890 237.5382 247.4483 259.2581 263.4582 287.7852 304.9567 315.4733 336.3544 337.4603 372.1349 389.5367 416.1142 421.8897 436.7217 466.6882 473.2385 506.2025 560.8433 569.4928 590.0707 653.1095 666.1983 706.7433 721.5499 752.8732 762.6512 767.8958 772.9943 795.5317 800.9284 856.7166 887.7212 896.4987 899.3520 912.3236 927.2845 934.7069 936.3882 955.6100 997.4006 1040.7837 1048.4866 1080.0148 1097.8128 1114.7893 1123.2738 1131.5233 1137.5572 1171.6711 1177.3228 1185.0040 1248.6319 1259.5213 1277.6709 1285.2976 1304.4894 1321.4495 1337.4968 1341.8821 1345.2696 1355.5478 1367.2568 1391.2600 1403.9285 1405.4604 1411.3011 1430.5158 1434.1013 1465.5263 1474.1004 1477.2853 1479.8320 1480.8395 1481.4074 1495.7657 1497.7192 1508.5980 1523.6608 1547.5484 1566.7457 1569.7584 1630.1075 3019.3935 3021.1955 3029.0765 3032.9537 3038.8935 3040.6025 3064.8099 3065.8569 3081.0573 3085.2338 3090.0384 3091.5730 3095.9853 3109.8911 3214.8820 3218.5611 3462.8622 3558.7712 6.4612 4.2749 4.6361 7.0480 4.6219 4.9275 2.9359 2.5059 3.7012 4.6443 2.5206 6.3270 7.3534 5.7416 4.5442 2.2619 3.2018 2.4257 1.3842 2.2232 2.0185 2.8504 7.8361 2.1504 3.4816 4.6596 4.6953 4.2885 4.2799 4.1775 6.2364 7.6340 6.8254 5.7819 7.7024 5.1264 4.2494 6.3787 2.8267 5.0011 9.8102 6.8116 3.0139 1.1539 1.4608 6.5127 6.9370 2.3663 3.8876 1.4007 1.5383 1.9474 1.6781 1.5417 7.9571 1.4305 3.2468 2.9524 2.9525 15.5779 2.3528 1.2987 2.0984 2.1732 1.8999 7.0306 2.2359 2.0860 3.5358 2.3986 1.3790 1.3429 5.9532 1.6959 1.1523 1.2206 1.4263 2.6697 5.2770 1.7215 1.2637 1.2459 1.3186 1.8015 3.5899 1.1087 1.2021 1.1371 1.1899 1.1809 1.0498 1.1057 1.1819 7.8344 2.2171 2.6329 1.0909 7.8352 6.2730 1.0358 1.0358 1.0630 1.0649 1.0617 1.0630 1.1002 1.0974 1.1011 1.1030 1.1013 1.1019 1.1026 1.1027 1.0928 1.0927 1.0477 1.0993 0.0028 0.0047 0.0057 0.0108 0.0080 0.0145 0.0103 0.0106 0.0207 0.0286 0.0183 0.0555 0.1271 0.1084 0.0990 0.0692 0.1008 0.0806 0.0499 0.0880 0.0825 0.1391 0.4294 0.1261 0.2321 0.3126 0.3831 0.3834 0.4366 0.4381 0.7008 0.9796 0.9006 0.8729 1.4274 0.9796 0.8717 1.6031 0.7392 1.4718 3.0093 2.2748 1.0328 0.4009 0.5143 2.4284 2.6218 1.0233 1.8051 0.6633 0.7331 0.9550 0.8501 0.7936 4.1107 0.7697 1.9030 1.8843 1.9124 10.7058 1.6707 0.9509 1.5600 1.6394 1.4485 5.6866 1.8260 1.7258 3.2479 2.2419 1.3264 1.3071 5.9687 1.7448 1.2145 1.2950 1.5208 2.8903 5.8121 1.9632 1.4675 1.4500 1.5474 2.1720 4.3500 1.4030 1.5390 1.4621 1.5353 1.5257 1.3574 1.4576 1.5621 10.5052 3.0326 3.7151 1.5778 11.3754 9.8210 5.5637 5.5702 5.7463 5.7714 5.7765 5.7903 6.0888 6.0773 6.1584 6.1858 6.1958 6.2053 6.2270 6.2837 6.6548 6.6692 7.4021 8.2033 1.6674 0.7245 6.2675 11.0187 4.0175 0.9659 6.5866 5.7597 18.2877 5.6406 1.8285 8.1735 7.7368 1.3330 3.9687 2.0630 2.1104 6.2336 4.8380 19.2022 1.2232 8.7624 1.7385 16.6442 1.1554 2.9254 7.8527 9.3290 35.2648 35.5036 7.8967 20.2754 8.8032 71.6171 99.1044 39.2637 48.2783 24.1591 645.5350 283.3531 51.3040 43.8838 6.2185 23.7232 1.1484 42.2163 5.5801 41.9684 27.9974 7.8241 40.6733 29.4792 6.3385 13.9772 97.6038 0.7601 32.4376 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Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C12H18N4O6S)] 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 0 0 328.2165999999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/oryzalin/gaussian/water/CO #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 oryzalin CONF31 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 40 41 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 645 A 622 A 622 986 645 91 91 2296.9899191812 41 41 41 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 -0.0513781202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466779 0.000000 1.466709 2.543485 0.000000 6.055292 7.173928 6.196999 0.000000 6.064554 5.994617 7.002085 5.605199 0.000000 5.324827 6.528920 4.990778 2.165151 6.260830 0.000000 5.324022 5.068687 6.581041 6.228087 2.165910 6.975526 0.000000 6.005204 6.607211 6.598908 2.857429 2.888824 4.003030 4.020442 0.000000 5.134305 6.263553 5.146852 1.226165 5.344402 1.228774 5.984893 2.932807 0.000000 5.136803 5.088993 6.212381 5.327295 1.226855 5.997050 1.229479 2.954877 5.032112 0.000000 1.662030 2.504614 2.505491 6.433731 6.968642 6.016038 5.846467 6.708842 5.728073 5.883383 0.000000 6.925685 7.406813 7.711862 3.778941 2.917228 5.323596 3.812843 1.475977 4.172425 3.025262 7.428773 0.000000 6.879591 7.558928 7.216854 2.858394 3.836501 3.739374 5.351045 1.472207 2.953791 4.201554 7.720673 2.496826 0.000000 4.647366 5.284441 5.281736 2.892981 2.897143 3.546138 3.540495 1.357913 2.522984 2.520765 5.400466 2.492063 2.465842 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4.940273 2.761757 3.731983 4.219071 2.398628 3.592722 4.423321 4.877753 2.481667 4.360267 5.687272 2.767199 1.385742 1.387774 2.412343 0.000000 8.077873 8.495913 9.084957 5.308370 4.546209 7.187901 4.399873 3.850309 5.963895 4.301274 8.116424 2.515738 4.905840 4.461817 1.529244 5.426492 5.538952 4.607407 6.542416 6.498517 5.674467 0.000000 8.914502 9.456589 9.090670 5.030948 5.185338 5.433613 7.159629 3.833210 5.066059 5.987010 9.969957 4.449667 2.519469 4.798529 5.911126 1.529682 5.286566 5.827124 7.245550 6.490296 6.975623 6.744808 0.000000 7.260695 7.536667 8.134297 4.784316 2.264549 6.138671 3.401156 2.138222 5.036553 2.676150 7.862971 1.093928 3.046601 3.018298 2.176602 3.086025 4.389398 3.234854 5.551326 5.479041 4.591336 2.759941 4.562855 0.000000 7.847625 8.411640 8.533912 3.836924 3.821752 5.551195 4.875578 2.051204 4.454238 4.086103 8.331536 1.091844 2.456940 3.297374 2.139216 2.878258 4.334013 4.107448 6.081036 5.627795 5.441450 2.712361 4.071652 1.751244 0.000000 7.543855 8.344328 7.833150 2.553424 4.741941 3.831814 6.104610 2.108395 3.055690 5.031358 8.230273 2.763259 1.094746 3.167260 3.830293 2.174783 3.536176 4.491420 5.808236 4.907351 5.647032 4.848993 2.760786 3.510332 2.340839 0.000000 6.416394 7.167384 6.560938 2.727664 4.271503 2.943946 5.739607 2.099471 2.435388 4.550303 7.376275 3.416201 1.090193 2.535643 4.529710 2.134243 2.622983 3.807096 4.755903 3.837682 4.760275 5.818772 2.716434 3.953962 3.508854 1.767269 0.000000 5.942872 6.353983 6.998459 4.379254 3.364371 5.857820 2.820378 2.837348 4.656614 2.665036 6.061607 2.181626 4.255332 2.809590 1.092892 5.052096 3.853980 2.640605 4.442162 4.579813 3.558467 2.149292 6.501070 2.553943 3.062072 4.540429 4.879604 0.000000 6.639297 7.363248 7.439601 3.275873 4.521607 5.184149 4.495234 2.709501 3.969102 4.059454 6.675174 2.145670 3.776176 3.060316 1.094725 4.846638 3.745767 3.633211 5.070872 4.725670 4.590679 2.170062 6.079348 3.064699 2.471548 3.637273 4.445542 1.755562 0.000000 7.444047 7.755895 7.861242 4.914529 3.105203 5.315502 5.170504 2.707118 4.708488 4.003707 8.559450 3.357419 2.150918 3.442827 4.831007 1.094444 4.304603 4.083595 5.780291 5.380077 5.242129 5.778116 2.169057 3.157151 3.510233 3.066034 2.463288 5.130689 5.275214 0.000000 8.475503 8.887569 8.990621 4.871855 3.718722 5.896344 5.589571 2.745264 5.103933 4.557049 9.354545 2.717521 2.167699 3.967312 4.223837 1.093226 4.957323 4.757794 6.712237 6.231622 6.091913 4.833240 2.159165 2.582726 2.365819 2.530366 3.047094 4.850238 4.666124 1.760058 0.000000 2.905415 4.220878 2.618559 3.623674 5.943639 2.474680 6.000205 4.582274 2.564292 5.301453 3.637255 5.808324 5.012761 3.448977 5.867597 6.265164 2.136890 3.850963 2.158831 1.082205 3.398477 7.374730 7.029954 6.459996 6.438216 5.443308 4.350782 5.521312 5.465068 6.156640 7.016997 0.000000 2.906721 2.617955 4.217553 5.934848 3.612102 6.003460 2.481635 4.594091 5.300479 2.560048 3.649178 5.087765 5.792375 3.447529 4.928932 6.453955 3.849124 2.137680 2.157349 3.399144 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6.900672 2.514043 2.495990 7.971462 8.396910 8.371698 7.056476 7.299996 1.768249 1.768641 0.000000 2.248886 2.694423 3.398106 6.613404 6.666425 6.502139 5.285527 6.618293 6.033307 5.507545 1.019167 7.151176 7.771219 5.360728 6.473781 8.862350 5.001206 4.607771 3.025558 3.987488 3.422958 7.583833 10.082557 7.524154 8.094453 8.281284 7.563925 5.564821 6.344030 8.564012 9.252678 4.243601 3.296815 7.418740 8.491448 7.920856 10.523812 9.938757 10.893703 0.000000 2.249864 3.398030 2.698240 5.922460 7.285881 5.527444 6.290325 6.611113 5.287733 6.221885 1.019283 7.359150 7.551789 5.357440 6.770848 8.803903 4.580048 5.020801 3.024178 3.438867 3.969128 8.019623 9.856695 7.923091 8.176416 7.942620 7.189896 6.051761 6.399600 8.626582 9.316927 3.280140 4.253594 7.904571 8.787479 8.531724 10.205004 9.594820 10.762067 1.681421 0.000000 C12H18N4O6S 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9694,.0852,-.2526;4.369,-.9578,-1.2034;4.4073,1.4711,-.4495;-1.2939,2.1992,1.8675;-1.4969,-2.0487,-1.7839;-.0042,3.4967,.7096;-.0894,-3.3251,-.7442;-2.0271,.1021,.0702;-.4442,2.3878,1.0038;-.5572,-2.2206,-1.0141;4.5634,-.3844,1.2269;-2.812,-1.0251,.6104;-2.8063,1.2699,-.373;-.6717,.0895,-.0118;-2.1719,-1.6997,1.8258;-3.7505,.9188,-1.5288;.1345,1.2188,.3253;.0904,-1.0411,-.4293;2.1807,.0927,-.181;1.5127,1.2469,.2104;1.4751,-1.0648,-.4781;-3.1071,-2.7607,2.4075;-4.5262,2.1548,-1.9876;-3.0525,-1.7595,-.1639;-3.7603,-.585,.9254;-3.3686,1.6781,.473;-2.1228,2.0422,-.7265;-1.2196,-2.1691,1.5668;-1.9516,-.9313,2.5738;-3.159,.5114,-2.3546;-4.4507,.1386,-1.2187;2.0549,2.1426,.4843;1.9817,-1.9597,-.8151;-2.6547,-3.2404,3.2791;-4.0584,-2.3199,2.721;-3.3235,-3.54,1.6703;-5.1311,2.5649,-1.1728;-3.8481,2.9424,-2.3311;-5.1989,1.9074,-2.8128;4.2814,-1.3349,1.4631;4.3046,.2699,1.9645; 0.3282529 0.1625223 0.1353219 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= 622 RedAO= T EigKep= 1.70D-06 NBF= 622 NBsUse= 618 1.00D-06 EigRej= 5.38D-07 NBFU= 618 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= 639 639 639 639 639 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1536.80508769335 -1536.80508769319 0.000000000166 -1536.80508769 2 1.531873072085e+03 -8.198097397386e+03 2.832462086690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323776501 LenY= 11323359831 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. 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0.50748 0.51336 0.51551 0.52577 0.53495 0.54120 0.54535 0.55407 0.56725 0.58312 0.58931 0.59658 0.60659 0.60964 0.61764 0.62317 0.62561 0.62989 0.64524 0.64873 0.65217 0.66065 0.66488 0.67029 0.67365 0.67788 0.68481 0.69446 0.69812 0.70333 0.70719 0.70753 0.71852 0.72145 0.72855 0.73625 0.74285 0.74895 0.75277 0.75838 0.76062 0.77018 0.78140 0.78372 0.78839 0.79664 0.79784 0.80874 0.81417 0.82161 0.83073 0.84465 0.85179 0.85772 0.86390 0.87118 0.88742 0.89742 0.89799 0.90608 0.91377 0.92026 0.93138 0.93623 0.95020 0.95416 0.96375 0.96712 0.97057 0.97450 0.98044 0.99514 1.00509 1.01526 1.02104 1.02764 1.04444 1.04924 1.05896 1.06689 1.06879 1.08259 1.10290 1.11037 1.12653 1.12860 1.14325 1.14937 1.15459 1.15977 1.16186 1.16961 1.18084 1.19004 1.19150 1.20069 1.20604 1.21358 1.21842 1.22132 1.23350 1.23824 1.24260 1.24318 1.25250 1.26790 1.27145 1.27899 1.28824 1.30704 1.32584 1.33660 1.34213 1.36808 1.37601 1.40300 1.40467 1.42580 1.43548 1.45151 1.45870 1.46686 1.47362 1.49219 1.50313 1.51460 1.53169 1.53532 1.54251 1.54835 1.55653 1.56110 1.57490 1.58133 1.58797 1.59228 1.59820 1.60138 1.60928 1.61166 1.61881 1.62581 1.63299 1.64091 1.64308 1.64618 1.66554 1.67093 1.67265 1.68827 1.69409 1.70781 1.71667 1.71681 1.72655 1.73383 1.73926 1.75659 1.75849 1.76505 1.77597 1.79001 1.79182 1.81188 1.81935 1.82073 1.83448 1.84795 1.85211 1.85543 1.87703 1.87918 1.89055 1.89243 1.90597 1.91112 1.92432 1.93278 1.94650 1.96217 1.97231 1.98031 1.98691 1.99712 2.02050 2.04290 2.04852 2.05190 2.07055 2.10396 2.10783 2.12051 2.13061 2.14155 2.14800 2.16066 2.16436 2.16920 2.19336 2.20879 2.21892 2.22791 2.23915 2.24881 2.27695 2.29484 2.31237 2.32647 2.33758 2.35824 2.36673 2.36918 2.37334 2.39560 2.40249 2.42508 2.43846 2.44152 2.44784 2.45885 2.47381 2.48400 2.52240 2.53078 2.53316 2.53900 2.54723 2.55092 2.56449 2.56776 2.57260 2.58388 2.59368 2.59780 2.61467 2.62413 2.63100 2.65307 2.66052 2.66373 2.66841 2.68536 2.70008 2.70720 2.72024 2.72445 2.73772 2.74072 2.74762 2.75279 2.77149 2.77751 2.79266 2.79375 2.79627 2.80764 2.81583 2.81770 2.82083 2.83118 2.83284 2.83844 2.84311 2.85233 2.86282 2.87221 2.87501 2.88268 2.89323 2.89653 2.90001 2.92192 2.93190 2.93672 2.94893 2.95049 2.97355 3.00276 3.02072 3.03113 3.03958 3.05583 3.09253 3.09633 3.10897 3.12011 3.13446 3.14364 3.16348 3.17308 3.19293 3.20743 3.25442 3.29012 3.30467 3.31528 3.33409 3.35008 3.36928 3.39178 3.40904 3.43489 3.46936 3.53720 3.54556 3.55315 3.56756 3.57033 3.60725 3.61428 3.67620 3.72947 3.75269 3.76606 3.79419 3.80270 3.80888 3.81921 3.82275 3.83361 3.84379 3.84699 3.88030 3.90361 3.92582 3.95574 3.95913 4.09637 4.11972 4.12711 4.16645 4.17467 4.25576 4.29331 4.30308 4.51608 4.52697 4.66816 4.67822 4.72935 4.79920 4.86007 5.01686 5.02347 5.04455 5.05501 5.06714 5.07164 5.08082 5.08736 5.09314 5.10210 5.10974 5.12984 5.20431 5.21009 5.28822 5.68258 5.71498 6.22878 6.23781 8.14844 17.32488 17.38064 17.51097 23.53226 23.85930 23.86741 23.89287 23.92067 23.92683 23.96079 23.96630 23.98549 24.00930 24.05117 24.13300 35.37598 35.40283 35.51072 35.63514 49.85898 49.87523 49.87841 49.89001 49.96602 49.97228 189.25280 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.953989 -0.300090 -0.298502 -0.017868 -0.024236 -0.031159 -0.025196 0.740087 -0.177297 -0.201753 -0.474855 -0.539117 -0.185902 -0.097438 -0.080217 -0.042781 -0.207895 -0.170004 -0.182944 -0.405013 -0.440633 -0.649529 -0.649198 0.201626 0.197533 0.190791 0.208273 0.180621 0.166690 0.162905 0.160356 0.221185 0.220314 0.155945 0.154550 0.152031 0.150275 0.150806 0.155809 0.337982 0.339859 -0.00000 -6.0247 -1.6555 5.6394 8.4167 -162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107 -2.2242 -11.6973 13.9215 -7.9195 22.2470 -14.5107 -235.9742 -16.7346 17.5425 3.6871 -24.4919 99.0504 23.9580 -1.7161 8.4798 16.4124 -7865.9044 -3210.1436 -1358.0882 -130.6200 373.6920 -39.2145 -79.0005 74.0280 -3.8302 -1692.2735 -1352.9899 -733.5048 -43.0369 40.5480 9.8191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Wavefunction oryzalin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1536.8050877 RMSD=9.615e-10 Dipole=2.4280371,0.3896039,2.2176731 Quadrupole=-2.6463893,-9.6626865,12.3090758,-4.909466,-16.2306867,10.1930514 PG=C01 [X(C12H18N4O6S1)] 0 -3.8844713441 0.1237339939 -0.1856444591 0 -4.2491973983 1.2469402332 -1.0556009196 0 -4.3877976499 -1.2242836093 -0.4698017889 0 1.3058853987 -2.3645329568 1.6945921412 0 1.6516993707 2.1131935865 -1.6593062486 0 -0.0576495174 -3.519916271 0.4724057088 0 0.3183851578 3.375745778 -0.5106548817 0 2.1089089148 -0.1826085052 0.0334896429 0 0.4365663205 -2.4548045154 0.8345827499 0 0.7316063854 2.2728974467 -0.8636319342 0 -4.435838295 0.5154708275 1.332538498 0 2.9518227916 0.8683469636 0.636397641 0 2.8278828693 -1.3503552285 -0.5020831344 0 0.7545144637 -0.1039873404 -0.0244962807 0 2.3600591144 1.4848447513 1.905931474 0 3.770962907 -0.9622690143 -1.6468813013 0 -0.0976499358 -1.2169119777 0.2478866178 0 0.0390256352 1.0857508112 -0.3503145937 0 -2.0971508473 0.0316140456 -0.1451277926 0 -1.4771566401 -1.1755619505 0.1547367475 0 -1.3436793158 1.1743477459 -0.3739458473 0 3.350606367 2.4601657302 2.5432332749 0 4.4830535087 -2.1967970511 -2.2025744421 0 3.2147830612 1.6432881338 -0.0895476892 0 3.8833340254 0.3656879936 0.9042497217 0 3.3825895875 -1.8408460498 0.3042595643 0 2.1050653499 -2.0650525847 -0.8961169273 0 1.4265998984 2.0130571299 1.6960324512 0 2.115326528 0.6770004725 2.6030088059 0 3.1872651645 -0.4726058373 -2.4325879433 0 4.5102414403 -0.2374462364 -1.2958220336 0 -2.0557131809 -2.0630678169 0.3755832232 0 -1.8135831819 2.1122153122 -0.6399443588 0 2.9326283568 2.8979349405 3.4532810734 0 4.2850810314 1.9567845805 2.8094652067 0 3.5921005273 3.278344853 1.8577311814 0 5.0798858509 -2.688938292 -1.4282458744 0 3.7650700701 -2.9276521228 -2.5878193433 0 5.1549200852 -1.9229364667 -3.0201995733 0 -4.1075774245 1.4337797457 1.6286027354 0 -4.1970265566 -0.199275686 2.0188654776 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C12H18N4O6S)] 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8845,.1237,-.1856;-4.2492,1.2469,-1.0556;-4.3878,-1.2243,-.4698;1.3059,-2.3645,1.6946;1.6517,2.1132,-1.6593;-.0576,-3.5199,.4724;.3184,3.3757,-.5107;2.1089,-.1826,.0335;.4366,-2.4548,.8346;.7316,2.2729,-.8636;-4.4358,.5155,1.3325;2.9518,.8683,.6364;2.8279,-1.3504,-.5021;.7545,-.104,-.0245;2.3601,1.4848,1.9059;3.771,-.9623,-1.6469;-.0977,-1.2169,.2479;.039,1.0858,-.3503;-2.0972,.0316,-.1451;-1.4772,-1.1756,.1547;-1.3437,1.1743,-.3739;3.3506,2.4602,2.5432;4.4831,-2.1968,-2.2026;3.2148,1.6433,-.0895;3.8833,.3657,.9042;3.3826,-1.8408,.3043;2.1051,-2.0651,-.8961;1.4266,2.0131,1.696;2.1153,.677,2.603;3.1873,-.4726,-2.4326;4.5102,-.2374,-1.2958;-2.0557,-2.0631,.3756;-1.8136,2.1122,-.6399;2.9326,2.8979,3.4533;4.2851,1.9568,2.8095;3.5921,3.2783,1.8577;5.0799,-2.6889,-1.4282;3.7651,-2.9277,-2.5878;5.1549,-1.9229,-3.0202;-4.1076,1.4338,1.6286;-4.197,-.1993,2.0189; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/oryzalin/gaussian/water/CO #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 oryzalin CONF31 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 40 41 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 645 A 622 A 622 986 645 91 91 2296.9899191812 41 41 41 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 -0.0513781202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466779 0.000000 1.466709 2.543485 0.000000 6.055292 7.173928 6.196999 0.000000 6.064554 5.994617 7.002085 5.605199 0.000000 5.324827 6.528920 4.990778 2.165151 6.260830 0.000000 5.324022 5.068687 6.581041 6.228087 2.165910 6.975526 0.000000 6.005204 6.607211 6.598908 2.857429 2.888824 4.003030 4.020442 0.000000 5.134305 6.263553 5.146852 1.226165 5.344402 1.228774 5.984893 2.932807 0.000000 5.136803 5.088993 6.212381 5.327295 1.226855 5.997050 1.229479 2.954877 5.032112 0.000000 1.662030 2.504614 2.505491 6.433731 6.968642 6.016038 5.846467 6.708842 5.728073 5.883383 0.000000 6.925685 7.406813 7.711862 3.778941 2.917228 5.323596 3.812843 1.475977 4.172425 3.025262 7.428773 0.000000 6.879591 7.558928 7.216854 2.858394 3.836501 3.739374 5.351045 1.472207 2.953791 4.201554 7.720673 2.496826 0.000000 4.647366 5.284441 5.281736 2.892981 2.897143 3.546138 3.540495 1.357913 2.522984 2.520765 5.400466 2.492063 2.465842 0.000000 6.724691 7.246347 7.649644 3.996706 3.688837 5.740030 3.685625 2.519824 4.513142 3.308076 6.888591 1.530350 3.749100 2.971315 0.000000 7.868945 8.339855 8.247396 4.382738 3.734957 5.068650 5.659477 2.488763 4.416280 4.507490 8.855069 3.038998 1.533158 3.530969 4.538887 0.000000 4.040458 5.000499 4.349770 2.319462 4.217489 2.314268 4.673433 2.446355 1.470366 3.755251 4.795571 3.714637 3.023079 1.427928 4.011102 4.315223 0.000000 4.043071 4.348824 4.994727 4.206071 2.317286 4.679571 2.312537 2.457734 3.754671 1.467133 4.814730 3.083059 3.706126 1.426029 3.261460 4.450037 2.383019 0.000000 1.790151 2.633872 2.632443 4.550467 4.547481 4.141773 4.141454 4.215298 3.682639 3.679873 2.808393 5.177165 5.127691 2.857435 5.117172 6.138227 2.389829 2.390932 0.000000 2.756663 3.875261 2.977290 3.395604 4.888395 2.758969 4.937724 3.722972 2.400206 4.219903 3.605635 4.901573 4.358363 2.482086 4.986850 5.552844 1.383266 2.769011 1.389815 0.000000 2.755879 2.985290 3.876761 4.880852 3.392031 4.940273 2.761757 3.731983 4.219071 2.398628 3.592722 4.423321 4.877753 2.481667 4.360267 5.687272 2.767199 1.385742 1.387774 2.412343 0.000000 8.077873 8.495913 9.084957 5.308370 4.546209 7.187901 4.399873 3.850309 5.963895 4.301274 8.116424 2.515738 4.905840 4.461817 1.529244 5.426492 5.538952 4.607407 6.542416 6.498517 5.674467 0.000000 8.914502 9.456589 9.090670 5.030948 5.185338 5.433613 7.159629 3.833210 5.066059 5.987010 9.969957 4.449667 2.519469 4.798529 5.911126 1.529682 5.286566 5.827124 7.245550 6.490296 6.975623 6.744808 0.000000 7.260695 7.536667 8.134297 4.784316 2.264549 6.138671 3.401156 2.138222 5.036553 2.676150 7.862971 1.093928 3.046601 3.018298 2.176602 3.086025 4.389398 3.234854 5.551326 5.479041 4.591336 2.759941 4.562855 0.000000 7.847625 8.411640 8.533912 3.836924 3.821752 5.551195 4.875578 2.051204 4.454238 4.086103 8.331536 1.091844 2.456940 3.297374 2.139216 2.878258 4.334013 4.107448 6.081036 5.627795 5.441450 2.712361 4.071652 1.751244 0.000000 7.543855 8.344328 7.833150 2.553424 4.741941 3.831814 6.104610 2.108395 3.055690 5.031358 8.230273 2.763259 1.094746 3.167260 3.830293 2.174783 3.536176 4.491420 5.808236 4.907351 5.647032 4.848993 2.760786 3.510332 2.340839 0.000000 6.416394 7.167384 6.560938 2.727664 4.271503 2.943946 5.739607 2.099471 2.435388 4.550303 7.376275 3.416201 1.090193 2.535643 4.529710 2.134243 2.622983 3.807096 4.755903 3.837682 4.760275 5.818772 2.716434 3.953962 3.508854 1.767269 0.000000 5.942872 6.353983 6.998459 4.379254 3.364371 5.857820 2.820378 2.837348 4.656614 2.665036 6.061607 2.181626 4.255332 2.809590 1.092892 5.052096 3.853980 2.640605 4.442162 4.579813 3.558467 2.149292 6.501070 2.553943 3.062072 4.540429 4.879604 0.000000 6.639297 7.363248 7.439601 3.275873 4.521607 5.184149 4.495234 2.709501 3.969102 4.059454 6.675174 2.145670 3.776176 3.060316 1.094725 4.846638 3.745767 3.633211 5.070872 4.725670 4.590679 2.170062 6.079348 3.064699 2.471548 3.637273 4.445542 1.755562 0.000000 7.444047 7.755895 7.861242 4.914529 3.105203 5.315502 5.170504 2.707118 4.708488 4.003707 8.559450 3.357419 2.150918 3.442827 4.831007 1.094444 4.304603 4.083595 5.780291 5.380077 5.242129 5.778116 2.169057 3.157151 3.510233 3.066034 2.463288 5.130689 5.275214 0.000000 8.475503 8.887569 8.990621 4.871855 3.718722 5.896344 5.589571 2.745264 5.103933 4.557049 9.354545 2.717521 2.167699 3.967312 4.223837 1.093226 4.957323 4.757794 6.712237 6.231622 6.091913 4.833240 2.159165 2.582726 2.365819 2.530366 3.047094 4.850238 4.666124 1.760058 0.000000 2.905415 4.220878 2.618559 3.623674 5.943639 2.474680 6.000205 4.582274 2.564292 5.301453 3.637255 5.808324 5.012761 3.448977 5.867597 6.265164 2.136890 3.850963 2.158831 1.082205 3.398477 7.374730 7.029954 6.459996 6.438216 5.443308 4.350782 5.521312 5.465068 6.156640 7.016997 0.000000 2.906721 2.617955 4.217553 5.934848 3.612102 6.003460 2.481635 4.594091 5.300479 2.560048 3.649178 5.087765 5.792375 3.447529 4.928932 6.453955 3.849124 2.137680 2.157349 3.399144 1.082202 6.076392 7.788263 5.080088 6.155466 6.596850 5.733323 3.995673 5.292723 5.907906 6.778041 4.303825 0.000000 8.210409 8.639122 9.272103 5.782114 5.328710 7.682200 4.772354 4.675814 6.460629 4.885786 8.029196 3.471949 5.805501 5.084354 2.172314 6.451018 6.032338 5.111192 6.816379 6.849816 5.992097 1.092948 7.768450 3.769003 3.716675 5.707438 6.650817 2.477711 2.514656 6.787403 5.905375 7.679018 6.316516 0.000000 8.892263 9.395559 9.802633 5.365849 5.189324 7.369899 5.363891 4.125381 6.178458 5.120425 8.961759 2.772092 4.901730 4.974236 2.178258 5.352029 5.986849 5.363944 7.291693 7.075490 6.513774 1.094310 6.512448 3.106138 2.514525 4.638162 5.887188 3.068194 2.527510 5.881008 4.660336 7.892317 7.008302 1.769009 0.000000 8.368159 8.608139 9.453563 6.090605 4.182378 7.839398 4.041776 4.184007 6.623687 4.074208 8.506298 2.776635 5.251439 4.799463 2.176440 5.504281 6.034334 4.723058 6.849838 6.959515 5.811119 1.094372 6.874377 2.570540 3.078557 5.353810 6.192483 2.513263 3.082741 5.713174 4.811306 7.913612 6.067920 1.767879 1.769899 0.000000 9.477071 10.132216 9.628129 4.909219 5.904771 5.540512 7.764938 4.152718 5.170651 6.621642 10.413413 4.630948 2.778687 5.230805 5.994553 2.177721 5.637655 6.389091 7.781880 6.913100 7.569592 6.728769 1.094530 4.902949 4.025297 2.569368 3.085766 6.724312 6.030686 3.082669 2.520287 7.386629 8.437560 7.723547 6.338190 6.972777 0.000000 8.578863 9.165337 8.593993 4.970286 5.544240 4.932437 7.478441 4.141183 4.797432 6.262622 9.720041 5.046440 2.777855 4.858719 6.452750 2.179020 5.088071 5.915846 7.006399 6.170282 6.915704 7.451715 1.094561 5.238098 4.801523 3.113127 2.522211 6.944814 6.531452 2.526897 3.075995 6.588686 7.766328 8.433583 7.297864 7.635918 1.769275 0.000000 9.691964 10.116580 9.902328 6.102404 5.514973 6.474528 7.600389 4.651015 6.115970 6.466955 10.810865 5.100549 3.476185 5.625512 6.609916 2.173528 6.226424 6.507908 8.042315 7.390753 7.669917 7.308825 1.093122 5.007076 4.717630 3.768278 3.719346 7.185768 6.900672 2.514043 2.495990 7.971462 8.396910 8.371698 7.056476 7.299996 1.768249 1.768641 0.000000 2.248886 2.694423 3.398106 6.613404 6.666425 6.502139 5.285527 6.618293 6.033307 5.507545 1.019167 7.151176 7.771219 5.360728 6.473781 8.862350 5.001206 4.607771 3.025558 3.987488 3.422958 7.583833 10.082557 7.524154 8.094453 8.281284 7.563925 5.564821 6.344030 8.564012 9.252678 4.243601 3.296815 7.418740 8.491448 7.920856 10.523812 9.938757 10.893703 0.000000 2.249864 3.398030 2.698240 5.922460 7.285881 5.527444 6.290325 6.611113 5.287733 6.221885 1.019283 7.359150 7.551789 5.357440 6.770848 8.803903 4.580048 5.020801 3.024178 3.438867 3.969128 8.019623 9.856695 7.923091 8.176416 7.942620 7.189896 6.051761 6.399600 8.626582 9.316927 3.280140 4.253594 7.904571 8.787479 8.531724 10.205004 9.594820 10.762067 1.681421 0.000000 C12H18N4O6S 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9694,.0852,-.2526;4.369,-.9578,-1.2034;4.4073,1.4711,-.4495;-1.2939,2.1992,1.8675;-1.4969,-2.0487,-1.7839;-.0042,3.4967,.7096;-.0894,-3.3251,-.7442;-2.0271,.1021,.0702;-.4442,2.3878,1.0038;-.5572,-2.2206,-1.0141;4.5634,-.3844,1.2269;-2.812,-1.0251,.6104;-2.8063,1.2699,-.373;-.6717,.0895,-.0118;-2.1719,-1.6997,1.8258;-3.7505,.9188,-1.5288;.1345,1.2188,.3253;.0904,-1.0411,-.4293;2.1807,.0927,-.181;1.5127,1.2469,.2104;1.4751,-1.0648,-.4781;-3.1071,-2.7607,2.4075;-4.5262,2.1548,-1.9876;-3.0525,-1.7595,-.1639;-3.7603,-.585,.9254;-3.3686,1.6781,.473;-2.1228,2.0422,-.7265;-1.2196,-2.1691,1.5668;-1.9516,-.9313,2.5738;-3.159,.5114,-2.3546;-4.4507,.1386,-1.2187;2.0549,2.1426,.4843;1.9817,-1.9597,-.8151;-2.6547,-3.2404,3.2791;-4.0584,-2.3199,2.721;-3.3235,-3.54,1.6703;-5.1311,2.5649,-1.1728;-3.8481,2.9424,-2.3311;-5.1989,1.9074,-2.8128;4.2814,-1.3349,1.4631;4.3046,.2699,1.9645; 0.3282529 0.1625223 0.1353219 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= 622 RedAO= T EigKep= 1.70D-06 NBF= 622 NBsUse= 618 1.00D-06 EigRej= 5.38D-07 NBFU= 618 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= 639 639 639 639 639 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1536.80508769336 -1536.80508769329 0.000000000066 -1536.80508769 2 1.531873072085e+03 -8.198097397386e+03 2.832462086690e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323776501 LenY= 11323359831 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 2.3858 519.68 0.0553 0.000 91 92 0.70448 -1536.71741127 2 Singlet-A 2.6497 467.92 0.0210 0.000 91 93 0.70316 3 Singlet-A 3.8008 326.21 0.0153 0.000 81 92 -0.13503 81 93 0.10908 88 92 0.27738 88 93 -0.28046 89 93 0.12571 90 92 0.39154 90 93 -0.29273 4 Singlet-A 3.8095 325.46 0.0220 0.000 81 93 -0.11216 86 92 0.11223 87 92 0.26556 87 93 0.21081 88 92 -0.15444 89 92 0.25637 89 93 0.18564 90 92 0.26505 90 93 0.31967 5 Singlet-A 4.2204 293.78 0.0948 0.000 82 92 0.13370 89 92 0.39174 90 92 -0.17159 90 93 -0.25647 91 94 0.41604 91 95 0.10462 6 Singlet-A 4.2552 291.37 0.1771 0.000 88 93 -0.11065 89 92 -0.33414 90 93 0.21845 91 94 0.49530 91 95 -0.12008 7 Singlet-A 4.4057 281.41 0.0021 0.000 89 92 -0.17246 91 95 0.65002 8 Singlet-A 4.4150 280.83 0.0685 0.000 75 92 0.15776 76 92 0.11749 77 92 -0.13726 82 93 0.23219 84 93 -0.10748 85 92 0.11445 86 92 0.11215 89 93 0.43507 90 92 -0.22218 91 94 -0.17275 91 95 -0.12388 9 Singlet-A 4.5831 270.53 0.0222 0.000 74 92 -0.10357 75 93 0.17802 76 93 0.14455 77 93 -0.15833 80 92 0.14697 81 92 0.10351 82 92 0.34193 84 92 -0.16984 85 93 0.12103 86 93 0.12012 87 92 -0.13114 88 92 0.17057 89 92 -0.12675 90 93 0.28618 10 Singlet-A 4.6344 267.53 0.0830 0.000 75 92 0.13508 76 92 0.12307 77 92 -0.13449 79 92 0.10014 80 93 0.10027 81 92 0.12392 82 93 0.24568 84 93 -0.11648 85 92 0.12294 86 92 0.12036 87 93 -0.16533 88 93 0.19320 89 93 -0.23487 90 92 0.35311 91 94 0.12570 PT16726.099S 2023-02-24T12:34:35.000 -89.09457 -19.18614 -19.18585 -19.18512 -19.18446 -19.14397 -19.14396 -14.57957 -14.57853 -14.35988 -14.35717 -10.28090 -10.26275 -10.26268 -10.23788 -10.23419 -10.23406 -10.20705 -10.20556 -10.16849 -10.16498 -10.15490 -10.15399 -8.15569 -6.11841 -6.11817 -6.11689 -1.26208 -1.26140 -1.14850 -1.08688 -1.08625 -1.03799 -0.98524 -0.93163 -0.91656 -0.86089 -0.83024 -0.79495 -0.78087 -0.74228 -0.73210 -0.71121 -0.69878 -0.65874 -0.62468 -0.62367 -0.60364 -0.59794 -0.59203 -0.57604 -0.56447 -0.55540 -0.55298 -0.55016 -0.54273 -0.53493 -0.53154 -0.51847 -0.51257 -0.49352 -0.47790 -0.47207 -0.46369 -0.45545 -0.43668 -0.42838 -0.41633 -0.41150 -0.39839 -0.38627 -0.37810 -0.36814 -0.36330 -0.35773 -0.35609 -0.35390 -0.35266 -0.34929 -0.34670 -0.34452 -0.34189 -0.34097 -0.33860 -0.33357 -0.33193 -0.32681 -0.32450 -0.30656 -0.30147 -0.23555 -0.11971 -0.11248 -0.05865 -0.04346 -0.00475 0.01120 0.01996 0.02189 0.02550 0.03024 0.03521 0.03760 0.04003 0.04684 0.04937 0.05445 0.05583 0.06003 0.06422 0.06892 0.07128 0.07438 0.07740 0.08075 0.08393 0.08999 0.09166 0.09373 0.09621 0.09791 0.10246 0.10467 0.10821 0.11305 0.11578 0.11616 0.12135 0.12620 0.12773 0.13157 0.13998 0.14074 0.14438 0.14588 0.14907 0.15970 0.16061 0.16254 0.16490 0.16800 0.16953 0.17464 0.17555 0.17779 0.18288 0.18530 0.18797 0.19024 0.19379 0.19906 0.20325 0.20555 0.20806 0.21180 0.21493 0.21849 0.21996 0.22127 0.22549 0.22630 0.23053 0.23617 0.23893 0.23969 0.24213 0.24358 0.24753 0.25270 0.25652 0.25873 0.26042 0.26178 0.26856 0.27029 0.27376 0.27745 0.28033 0.28111 0.28402 0.28821 0.29099 0.29162 0.29467 0.29771 0.30092 0.30618 0.30911 0.31391 0.31510 0.31816 0.32368 0.32611 0.32678 0.33535 0.33867 0.34272 0.34694 0.34998 0.35067 0.35673 0.36260 0.36457 0.36601 0.37328 0.37898 0.38054 0.38636 0.38740 0.39005 0.39738 0.40351 0.41133 0.41455 0.41856 0.42357 0.42558 0.43185 0.43652 0.44181 0.44740 0.44772 0.45129 0.45528 0.46580 0.47038 0.48167 0.49281 0.49876 0.50258 0.50748 0.51336 0.51551 0.52577 0.53495 0.54120 0.54535 0.55407 0.56725 0.58312 0.58931 0.59658 0.60659 0.60964 0.61764 0.62317 0.62561 0.62989 0.64524 0.64873 0.65217 0.66065 0.66488 0.67029 0.67365 0.67788 0.68481 0.69446 0.69812 0.70333 0.70719 0.70753 0.71852 0.72145 0.72855 0.73625 0.74285 0.74895 0.75277 0.75838 0.76062 0.77018 0.78140 0.78372 0.78839 0.79664 0.79784 0.80874 0.81417 0.82161 0.83073 0.84465 0.85179 0.85772 0.86390 0.87118 0.88742 0.89742 0.89799 0.90608 0.91377 0.92026 0.93138 0.93623 0.95020 0.95416 0.96375 0.96712 0.97057 0.97450 0.98044 0.99514 1.00509 1.01526 1.02104 1.02764 1.04444 1.04924 1.05896 1.06689 1.06879 1.08259 1.10290 1.11037 1.12653 1.12860 1.14325 1.14937 1.15459 1.15977 1.16186 1.16961 1.18084 1.19004 1.19150 1.20069 1.20604 1.21358 1.21842 1.22132 1.23350 1.23824 1.24260 1.24318 1.25250 1.26790 1.27145 1.27899 1.28824 1.30704 1.32584 1.33660 1.34213 1.36808 1.37601 1.40300 1.40467 1.42580 1.43548 1.45151 1.45870 1.46686 1.47362 1.49219 1.50313 1.51460 1.53169 1.53532 1.54251 1.54835 1.55653 1.56110 1.57490 1.58133 1.58797 1.59228 1.59820 1.60138 1.60928 1.61166 1.61881 1.62581 1.63299 1.64091 1.64308 1.64618 1.66554 1.67093 1.67265 1.68827 1.69409 1.70781 1.71667 1.71681 1.72655 1.73383 1.73926 1.75659 1.75849 1.76505 1.77597 1.79001 1.79182 1.81188 1.81935 1.82073 1.83448 1.84795 1.85211 1.85543 1.87703 1.87918 1.89055 1.89243 1.90597 1.91112 1.92432 1.93278 1.94650 1.96217 1.97231 1.98031 1.98691 1.99712 2.02050 2.04290 2.04852 2.05190 2.07055 2.10396 2.10783 2.12051 2.13061 2.14155 2.14800 2.16066 2.16436 2.16920 2.19336 2.20879 2.21892 2.22791 2.23915 2.24881 2.27695 2.29484 2.31237 2.32647 2.33758 2.35824 2.36673 2.36918 2.37334 2.39560 2.40249 2.42508 2.43846 2.44152 2.44784 2.45885 2.47381 2.48400 2.52240 2.53078 2.53316 2.53900 2.54723 2.55092 2.56449 2.56776 2.57260 2.58388 2.59368 2.59780 2.61467 2.62413 2.63100 2.65307 2.66052 2.66373 2.66841 2.68536 2.70008 2.70720 2.72024 2.72445 2.73772 2.74072 2.74762 2.75279 2.77149 2.77751 2.79266 2.79375 2.79627 2.80764 2.81583 2.81770 2.82083 2.83118 2.83284 2.83844 2.84311 2.85233 2.86282 2.87221 2.87501 2.88268 2.89323 2.89653 2.90001 2.92192 2.93190 2.93672 2.94893 2.95049 2.97355 3.00276 3.02072 3.03113 3.03958 3.05583 3.09253 3.09633 3.10897 3.12011 3.13446 3.14364 3.16348 3.17308 3.19293 3.20743 3.25442 3.29012 3.30467 3.31528 3.33409 3.35008 3.36928 3.39178 3.40904 3.43489 3.46936 3.53720 3.54556 3.55315 3.56756 3.57033 3.60725 3.61428 3.67620 3.72947 3.75269 3.76606 3.79419 3.80270 3.80888 3.81921 3.82275 3.83361 3.84379 3.84699 3.88030 3.90361 3.92582 3.95574 3.95913 4.09637 4.11972 4.12711 4.16645 4.17467 4.25576 4.29331 4.30308 4.51608 4.52697 4.66816 4.67822 4.72935 4.79920 4.86007 5.01686 5.02347 5.04455 5.05501 5.06714 5.07164 5.08082 5.08736 5.09314 5.10210 5.10974 5.12984 5.20431 5.21009 5.28822 5.68258 5.71498 6.22878 6.23781 8.14844 17.32488 17.38064 17.51097 23.53226 23.85930 23.86741 23.89287 23.92067 23.92683 23.96079 23.96630 23.98549 24.00930 24.05117 24.13300 35.37598 35.40283 35.51072 35.63514 49.85898 49.87523 49.87841 49.89001 49.96602 49.97228 189.25280 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 0.953989 -0.300090 -0.298502 -0.017868 -0.024236 -0.031159 -0.025196 0.740087 -0.177297 -0.201753 -0.474855 -0.539117 -0.185902 -0.097438 -0.080217 -0.042781 -0.207895 -0.170004 -0.182944 -0.405013 -0.440633 -0.649529 -0.649198 0.201626 0.197533 0.190791 0.208273 0.180621 0.166690 0.162905 0.160356 0.221185 0.220314 0.155945 0.154550 0.152031 0.150275 0.150806 0.155809 0.337982 0.339859 -0.00000 -6.0247 -1.6555 5.6394 8.4167 -162.1954 -171.6685 -146.0497 -7.9195 22.2470 -14.5107 -2.2242 -11.6973 13.9215 -7.9195 22.2470 -14.5107 -235.9742 -16.7346 17.5425 3.6871 -24.4919 99.0504 23.9580 -1.7161 8.4798 16.4124 -7865.9044 -3210.1436 -1358.0882 -130.6200 373.6920 -39.2145 -79.0005 74.0280 -3.8302 -1692.2735 -1352.9899 -733.5048 -43.0369 40.5480 9.8191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum oryzalin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1536.8050877 RMSD=9.223e-10 PG=C01 [X(C12H18N4O6S1)] 0 -3.8844713441 0.1237339939 -0.1856444591 0 -4.2491973983 1.2469402332 -1.0556009196 0 -4.3877976499 -1.2242836093 -0.4698017889 0 1.3058853987 -2.3645329568 1.6945921412 0 1.6516993707 2.1131935865 -1.6593062486 0 -0.0576495174 -3.519916271 0.4724057088 0 0.3183851578 3.375745778 -0.5106548817 0 2.1089089148 -0.1826085052 0.0334896429 0 0.4365663205 -2.4548045154 0.8345827499 0 0.7316063854 2.2728974467 -0.8636319342 0 -4.435838295 0.5154708275 1.332538498 0 2.9518227916 0.8683469636 0.636397641 0 2.8278828693 -1.3503552285 -0.5020831344 0 0.7545144637 -0.1039873404 -0.0244962807 0 2.3600591144 1.4848447513 1.905931474 0 3.770962907 -0.9622690143 -1.6468813013 0 -0.0976499358 -1.2169119777 0.2478866178 0 0.0390256352 1.0857508112 -0.3503145937 0 -2.0971508473 0.0316140456 -0.1451277926 0 -1.4771566401 -1.1755619505 0.1547367475 0 -1.3436793158 1.1743477459 -0.3739458473 0 3.350606367 2.4601657302 2.5432332749 0 4.4830535087 -2.1967970511 -2.2025744421 0 3.2147830612 1.6432881338 -0.0895476892 0 3.8833340254 0.3656879936 0.9042497217 0 3.3825895875 -1.8408460498 0.3042595643 0 2.1050653499 -2.0650525847 -0.8961169273 0 1.4265998984 2.0130571299 1.6960324512 0 2.115326528 0.6770004725 2.6030088059 0 3.1872651645 -0.4726058373 -2.4325879433 0 4.5102414403 -0.2374462364 -1.2958220336 0 -2.0557131809 -2.0630678169 0.3755832232 0 -1.8135831819 2.1122153122 -0.6399443588 0 2.9326283568 2.8979349405 3.4532810734 0 4.2850810314 1.9567845805 2.8094652067 0 3.5921005273 3.278344853 1.8577311814 0 5.0798858509 -2.688938292 -1.4282458744 0 3.7650700701 -2.9276521228 -2.5878193433 0 5.1549200852 -1.9229364667 -3.0201995733 0 -4.1075774245 1.4337797457 1.6286027354 0 -4.1970265566 -0.199275686 2.0188654776 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C12H18N4O6S)] 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.8845,.1237,-.1856;-4.2492,1.2469,-1.0556;-4.3878,-1.2243,-.4698;1.3059,-2.3645,1.6946;1.6517,2.1132,-1.6593;-.0576,-3.5199,.4724;.3184,3.3757,-.5107;2.1089,-.1826,.0335;.4366,-2.4548,.8346;.7316,2.2729,-.8636;-4.4358,.5155,1.3325;2.9518,.8683,.6364;2.8279,-1.3504,-.5021;.7545,-.104,-.0245;2.3601,1.4848,1.9059;3.771,-.9623,-1.6469;-.0977,-1.2169,.2479;.039,1.0858,-.3503;-2.0972,.0316,-.1451;-1.4772,-1.1756,.1547;-1.3437,1.1743,-.3739;3.3506,2.4602,2.5432;4.4831,-2.1968,-2.2026;3.2148,1.6433,-.0895;3.8833,.3657,.9042;3.3826,-1.8408,.3043;2.1051,-2.0651,-.8961;1.4266,2.0131,1.696;2.1153,.677,2.603;3.1873,-.4726,-2.4326;4.5102,-.2374,-1.2958;-2.0557,-2.0631,.3756;-1.8136,2.1122,-.6399;2.9326,2.8979,3.4533;4.2851,1.9568,2.8095;3.5921,3.2783,1.8577;5.0799,-2.6889,-1.4282;3.7651,-2.9277,-2.5878;5.1549,-1.9229,-3.0202;-4.1076,1.4338,1.6286;-4.197,-.1993,2.0189; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/oryzalin/gaussian/water/CO #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 oryzalin CONF31 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 40 41 32 16 16 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1205 A 1067 A 1067 1546 1205 91 91 2296.9899191812 41 41 41 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 -0.0513781202 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.466779 0.000000 1.466709 2.543485 0.000000 6.055292 7.173928 6.196999 0.000000 6.064554 5.994617 7.002085 5.605199 0.000000 5.324827 6.528920 4.990778 2.165151 6.260830 0.000000 5.324022 5.068687 6.581041 6.228087 2.165910 6.975526 0.000000 6.005204 6.607211 6.598908 2.857429 2.888824 4.003030 4.020442 0.000000 5.134305 6.263553 5.146852 1.226165 5.344402 1.228774 5.984893 2.932807 0.000000 5.136803 5.088993 6.212381 5.327295 1.226855 5.997050 1.229479 2.954877 5.032112 0.000000 1.662030 2.504614 2.505491 6.433731 6.968642 6.016038 5.846467 6.708842 5.728073 5.883383 0.000000 6.925685 7.406813 7.711862 3.778941 2.917228 5.323596 3.812843 1.475977 4.172425 3.025262 7.428773 0.000000 6.879591 7.558928 7.216854 2.858394 3.836501 3.739374 5.351045 1.472207 2.953791 4.201554 7.720673 2.496826 0.000000 4.647366 5.284441 5.281736 2.892981 2.897143 3.546138 3.540495 1.357913 2.522984 2.520765 5.400466 2.492063 2.465842 0.000000 6.724691 7.246347 7.649644 3.996706 3.688837 5.740030 3.685625 2.519824 4.513142 3.308076 6.888591 1.530350 3.749100 2.971315 0.000000 7.868945 8.339855 8.247396 4.382738 3.734957 5.068650 5.659477 2.488763 4.416280 4.507490 8.855069 3.038998 1.533158 3.530969 4.538887 0.000000 4.040458 5.000499 4.349770 2.319462 4.217489 2.314268 4.673433 2.446355 1.470366 3.755251 4.795571 3.714637 3.023079 1.427928 4.011102 4.315223 0.000000 4.043071 4.348824 4.994727 4.206071 2.317286 4.679571 2.312537 2.457734 3.754671 1.467133 4.814730 3.083059 3.706126 1.426029 3.261460 4.450037 2.383019 0.000000 1.790151 2.633872 2.632443 4.550467 4.547481 4.141773 4.141454 4.215298 3.682639 3.679873 2.808393 5.177165 5.127691 2.857435 5.117172 6.138227 2.389829 2.390932 0.000000 2.756663 3.875261 2.977290 3.395604 4.888395 2.758969 4.937724 3.722972 2.400206 4.219903 3.605635 4.901573 4.358363 2.482086 4.986850 5.552844 1.383266 2.769011 1.389815 0.000000 2.755879 2.985290 3.876761 4.880852 3.392031 4.940273 2.761757 3.731983 4.219071 2.398628 3.592722 4.423321 4.877753 2.481667 4.360267 5.687272 2.767199 1.385742 1.387774 2.412343 0.000000 8.077873 8.495913 9.084957 5.308370 4.546209 7.187901 4.399873 3.850309 5.963895 4.301274 8.116424 2.515738 4.905840 4.461817 1.529244 5.426492 5.538952 4.607407 6.542416 6.498517 5.674467 0.000000 8.914502 9.456589 9.090670 5.030948 5.185338 5.433613 7.159629 3.833210 5.066059 5.987010 9.969957 4.449667 2.519469 4.798529 5.911126 1.529682 5.286566 5.827124 7.245550 6.490296 6.975623 6.744808 0.000000 7.260695 7.536667 8.134297 4.784316 2.264549 6.138671 3.401156 2.138222 5.036553 2.676150 7.862971 1.093928 3.046601 3.018298 2.176602 3.086025 4.389398 3.234854 5.551326 5.479041 4.591336 2.759941 4.562855 0.000000 7.847625 8.411640 8.533912 3.836924 3.821752 5.551195 4.875578 2.051204 4.454238 4.086103 8.331536 1.091844 2.456940 3.297374 2.139216 2.878258 4.334013 4.107448 6.081036 5.627795 5.441450 2.712361 4.071652 1.751244 0.000000 7.543855 8.344328 7.833150 2.553424 4.741941 3.831814 6.104610 2.108395 3.055690 5.031358 8.230273 2.763259 1.094746 3.167260 3.830293 2.174783 3.536176 4.491420 5.808236 4.907351 5.647032 4.848993 2.760786 3.510332 2.340839 0.000000 6.416394 7.167384 6.560938 2.727664 4.271503 2.943946 5.739607 2.099471 2.435388 4.550303 7.376275 3.416201 1.090193 2.535643 4.529710 2.134243 2.622983 3.807096 4.755903 3.837682 4.760275 5.818772 2.716434 3.953962 3.508854 1.767269 0.000000 5.942872 6.353983 6.998459 4.379254 3.364371 5.857820 2.820378 2.837348 4.656614 2.665036 6.061607 2.181626 4.255332 2.809590 1.092892 5.052096 3.853980 2.640605 4.442162 4.579813 3.558467 2.149292 6.501070 2.553943 3.062072 4.540429 4.879604 0.000000 6.639297 7.363248 7.439601 3.275873 4.521607 5.184149 4.495234 2.709501 3.969102 4.059454 6.675174 2.145670 3.776176 3.060316 1.094725 4.846638 3.745767 3.633211 5.070872 4.725670 4.590679 2.170062 6.079348 3.064699 2.471548 3.637273 4.445542 1.755562 0.000000 7.444047 7.755895 7.861242 4.914529 3.105203 5.315502 5.170504 2.707118 4.708488 4.003707 8.559450 3.357419 2.150918 3.442827 4.831007 1.094444 4.304603 4.083595 5.780291 5.380077 5.242129 5.778116 2.169057 3.157151 3.510233 3.066034 2.463288 5.130689 5.275214 0.000000 8.475503 8.887569 8.990621 4.871855 3.718722 5.896344 5.589571 2.745264 5.103933 4.557049 9.354545 2.717521 2.167699 3.967312 4.223837 1.093226 4.957323 4.757794 6.712237 6.231622 6.091913 4.833240 2.159165 2.582726 2.365819 2.530366 3.047094 4.850238 4.666124 1.760058 0.000000 2.905415 4.220878 2.618559 3.623674 5.943639 2.474680 6.000205 4.582274 2.564292 5.301453 3.637255 5.808324 5.012761 3.448977 5.867597 6.265164 2.136890 3.850963 2.158831 1.082205 3.398477 7.374730 7.029954 6.459996 6.438216 5.443308 4.350782 5.521312 5.465068 6.156640 7.016997 0.000000 2.906721 2.617955 4.217553 5.934848 3.612102 6.003460 2.481635 4.594091 5.300479 2.560048 3.649178 5.087765 5.792375 3.447529 4.928932 6.453955 3.849124 2.137680 2.157349 3.399144 1.082202 6.076392 7.788263 5.080088 6.155466 6.596850 5.733323 3.995673 5.292723 5.907906 6.778041 4.303825 0.000000 8.210409 8.639122 9.272103 5.782114 5.328710 7.682200 4.772354 4.675814 6.460629 4.885786 8.029196 3.471949 5.805501 5.084354 2.172314 6.451018 6.032338 5.111192 6.816379 6.849816 5.992097 1.092948 7.768450 3.769003 3.716675 5.707438 6.650817 2.477711 2.514656 6.787403 5.905375 7.679018 6.316516 0.000000 8.892263 9.395559 9.802633 5.365849 5.189324 7.369899 5.363891 4.125381 6.178458 5.120425 8.961759 2.772092 4.901730 4.974236 2.178258 5.352029 5.986849 5.363944 7.291693 7.075490 6.513774 1.094310 6.512448 3.106138 2.514525 4.638162 5.887188 3.068194 2.527510 5.881008 4.660336 7.892317 7.008302 1.769009 0.000000 8.368159 8.608139 9.453563 6.090605 4.182378 7.839398 4.041776 4.184007 6.623687 4.074208 8.506298 2.776635 5.251439 4.799463 2.176440 5.504281 6.034334 4.723058 6.849838 6.959515 5.811119 1.094372 6.874377 2.570540 3.078557 5.353810 6.192483 2.513263 3.082741 5.713174 4.811306 7.913612 6.067920 1.767879 1.769899 0.000000 9.477071 10.132216 9.628129 4.909219 5.904771 5.540512 7.764938 4.152718 5.170651 6.621642 10.413413 4.630948 2.778687 5.230805 5.994553 2.177721 5.637655 6.389091 7.781880 6.913100 7.569592 6.728769 1.094530 4.902949 4.025297 2.569368 3.085766 6.724312 6.030686 3.082669 2.520287 7.386629 8.437560 7.723547 6.338190 6.972777 0.000000 8.578863 9.165337 8.593993 4.970286 5.544240 4.932437 7.478441 4.141183 4.797432 6.262622 9.720041 5.046440 2.777855 4.858719 6.452750 2.179020 5.088071 5.915846 7.006399 6.170282 6.915704 7.451715 1.094561 5.238098 4.801523 3.113127 2.522211 6.944814 6.531452 2.526897 3.075995 6.588686 7.766328 8.433583 7.297864 7.635918 1.769275 0.000000 9.691964 10.116580 9.902328 6.102404 5.514973 6.474528 7.600389 4.651015 6.115970 6.466955 10.810865 5.100549 3.476185 5.625512 6.609916 2.173528 6.226424 6.507908 8.042315 7.390753 7.669917 7.308825 1.093122 5.007076 4.717630 3.768278 3.719346 7.185768 6.900672 2.514043 2.495990 7.971462 8.396910 8.371698 7.056476 7.299996 1.768249 1.768641 0.000000 2.248886 2.694423 3.398106 6.613404 6.666425 6.502139 5.285527 6.618293 6.033307 5.507545 1.019167 7.151176 7.771219 5.360728 6.473781 8.862350 5.001206 4.607771 3.025558 3.987488 3.422958 7.583833 10.082557 7.524154 8.094453 8.281284 7.563925 5.564821 6.344030 8.564012 9.252678 4.243601 3.296815 7.418740 8.491448 7.920856 10.523812 9.938757 10.893703 0.000000 2.249864 3.398030 2.698240 5.922460 7.285881 5.527444 6.290325 6.611113 5.287733 6.221885 1.019283 7.359150 7.551789 5.357440 6.770848 8.803903 4.580048 5.020801 3.024178 3.438867 3.969128 8.019623 9.856695 7.923091 8.176416 7.942620 7.189896 6.051761 6.399600 8.626582 9.316927 3.280140 4.253594 7.904571 8.787479 8.531724 10.205004 9.594820 10.762067 1.681421 0.000000 C12H18N4O6S 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 0 0 328.2165999999998 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;8;9;10;11;2;3;4;5;6;7;1;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nS0O0O0O0O0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9694,.0852,-.2526;4.369,-.9578,-1.2034;4.4073,1.4711,-.4495;-1.2939,2.1992,1.8675;-1.4969,-2.0487,-1.7839;-.0042,3.4967,.7096;-.0894,-3.3251,-.7442;-2.0271,.1021,.0702;-.4442,2.3878,1.0038;-.5572,-2.2206,-1.0141;4.5634,-.3844,1.2269;-2.812,-1.0251,.6104;-2.8063,1.2699,-.373;-.6717,.0895,-.0118;-2.1719,-1.6997,1.8258;-3.7505,.9188,-1.5288;.1345,1.2188,.3253;.0904,-1.0411,-.4293;2.1807,.0927,-.181;1.5127,1.2469,.2104;1.4751,-1.0648,-.4781;-3.1071,-2.7607,2.4075;-4.5262,2.1548,-1.9876;-3.0525,-1.7595,-.1639;-3.7603,-.585,.9254;-3.3686,1.6781,.473;-2.1228,2.0422,-.7265;-1.2196,-2.1691,1.5668;-1.9516,-.9313,2.5738;-3.159,.5114,-2.3546;-4.4507,.1386,-1.2187;2.0549,2.1426,.4843;1.9817,-1.9597,-.8151;-2.6547,-3.2404,3.2791;-4.0584,-2.3199,2.721;-3.3235,-3.54,1.6703;-5.1311,2.5649,-1.1728;-3.8481,2.9424,-2.3311;-5.1989,1.9074,-2.8128;4.2814,-1.3349,1.4631;4.3046,.2699,1.9645; 0.3282529 0.1625223 0.1353219 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= 1067 RedAO= T EigKep= 1.29D-06 NBF= 1067 NBsUse= 1062 1.00D-06 EigRej= 4.57D-07 NBFU= 1062 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= 1187 1187 1187 1187 1187 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1536.80992705183 -1536.92991926586 -0.119992214033 -1536.92663733555 0.003281930312 -1536.93275687230 -0.006119536751 -1536.93287722516 -0.000120352864 -1536.93289063860 -0.000013413441 -1536.93289262350 -0.000001984896 -1536.93289286133 -0.000000237832 -1536.93289291100 -0.000000049669 -1536.93289291640 -0.000000005396 -1536.93289291689 -0.000000000487 -1536.93289291673 0.000000000156 -1536.93289291700 -0.000000000275 -1536.93289291690 0.000000000102 -1536.93289292 14 1.531339522925e+03 -8.198721444935e+03 2.833491878175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321696129 LenY= 11320242899 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. PT18825.700S 2023-02-24T13:13:53.000 -89.07281 -19.18418 -19.18381 -19.18315 -19.18257 -19.14101 -19.14101 -14.57637 -14.57535 -14.35768 -14.35351 -10.27740 -10.25928 -10.25919 -10.23304 -10.23050 -10.23038 -10.20502 -10.20350 -10.16711 -10.16368 -10.15370 -10.15283 -8.12764 -6.09100 -6.09010 -6.08995 -1.25567 -1.25506 -1.13233 -1.08123 -1.08066 -1.02590 -0.98163 -0.92450 -0.91215 -0.85665 -0.82521 -0.79368 -0.77880 -0.73911 -0.72815 -0.70484 -0.69725 -0.65488 -0.62138 -0.62018 -0.60204 -0.59581 -0.58787 -0.57292 -0.55953 -0.55171 -0.55015 -0.54700 -0.53849 -0.53182 -0.52703 -0.51222 -0.50909 -0.49146 -0.47440 -0.46762 -0.46181 -0.45280 -0.43486 -0.42546 -0.41458 -0.41077 -0.39743 -0.38550 -0.37613 -0.36737 -0.36206 -0.35621 -0.35436 -0.35245 -0.35167 -0.34820 -0.34569 -0.34294 -0.34008 -0.33983 -0.33710 -0.33275 -0.33074 -0.32571 -0.32334 -0.30478 -0.29967 -0.23402 -0.11700 -0.10963 -0.05738 -0.04108 -0.00452 0.01031 0.01902 0.02182 0.02420 0.02998 0.03482 0.03650 0.03933 0.04778 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1.04899 1.05560 1.06188 1.06417 1.06660 1.07210 1.07396 1.07703 1.07846 1.08659 1.09047 1.09425 1.09491 1.09981 1.10366 1.10908 1.11339 1.11688 1.11992 1.12629 1.12765 1.13492 1.13804 1.14238 1.14484 1.14571 1.15255 1.15531 1.15930 1.16226 1.16463 1.17236 1.17574 1.17944 1.18410 1.18580 1.18982 1.19296 1.19472 1.20436 1.20701 1.21624 1.21741 1.22111 1.22428 1.22950 1.23638 1.24073 1.24529 1.24823 1.25029 1.25517 1.25814 1.26465 1.27282 1.27708 1.28374 1.28528 1.29139 1.29682 1.30511 1.30894 1.31197 1.31378 1.31763 1.32828 1.33055 1.33414 1.34177 1.34529 1.34992 1.35319 1.35608 1.36762 1.37278 1.37671 1.38701 1.38910 1.39301 1.39605 1.39644 1.40617 1.41321 1.41976 1.42419 1.42894 1.43309 1.43462 1.43714 1.44053 1.44724 1.46139 1.46721 1.47950 1.48548 1.48963 1.49367 1.49479 1.50290 1.51112 1.51441 1.51810 1.52186 1.52553 1.52794 1.53166 1.53429 1.54280 1.54864 1.55266 1.56158 1.56437 1.57339 1.58088 1.58429 1.59402 1.60313 1.61110 1.61959 1.62351 1.62986 1.64088 1.64517 1.65574 1.66204 1.66880 1.67902 1.68144 1.68863 1.69401 1.70481 1.70792 1.71600 1.72033 1.73661 1.74337 1.74808 1.76032 1.76797 1.77107 1.77543 1.78537 1.79340 1.80029 1.80743 1.81741 1.82601 1.83475 1.84138 1.86050 1.87100 1.87457 1.88092 1.89634 1.90281 1.91793 1.92944 1.92992 1.94828 1.95364 1.95492 1.96114 1.96992 1.98089 1.99391 2.00345 2.00620 2.01273 2.02941 2.03397 2.04796 2.05943 2.06576 2.07149 2.07890 2.08816 2.09569 2.10355 2.10759 2.11629 2.12602 2.12833 2.13888 2.14647 2.16390 2.16838 2.17684 2.18991 2.19522 2.20346 2.21905 2.23511 2.24182 2.24497 2.25322 2.26431 2.28732 2.29276 2.30321 2.30697 2.32035 2.32893 2.33234 2.34029 2.35044 2.35415 2.36431 2.38079 2.39213 2.39769 2.41241 2.42366 2.43389 2.43484 2.45448 2.47089 2.48610 2.49588 2.50276 2.51286 2.53221 2.54862 2.56396 2.58388 2.59058 2.60316 2.61952 2.62606 2.66229 2.67152 2.67984 2.70401 2.71021 2.71482 2.71849 2.73880 2.74336 2.76159 2.76631 2.77527 2.78082 2.78782 2.80226 2.81281 2.82030 2.84383 2.85524 2.86905 2.87384 2.87921 2.88722 2.89372 2.89675 2.90663 2.92266 2.93152 2.93518 2.94328 2.94872 2.96108 2.96237 2.96693 2.96993 2.98384 2.99410 3.01169 3.01763 3.03129 3.04854 3.05272 3.06682 3.08219 3.09710 3.10752 3.11262 3.12426 3.12867 3.13676 3.14496 3.15158 3.17015 3.17884 3.18339 3.19493 3.20119 3.21185 3.21526 3.22477 3.23252 3.23298 3.23856 3.25002 3.25435 3.26289 3.26495 3.27074 3.28502 3.29191 3.29660 3.29880 3.31405 3.32081 3.32567 3.32920 3.35078 3.35702 3.36051 3.36497 3.37502 3.38030 3.38242 3.39165 3.40038 3.40398 3.40864 3.41683 3.42290 3.42995 3.44305 3.44954 3.46106 3.47153 3.47800 3.48869 3.50774 3.51113 3.52188 3.52565 3.52645 3.53066 3.54537 3.54800 3.55095 3.55502 3.56277 3.56806 3.58041 3.58604 3.59707 3.60283 3.61002 3.61454 3.61829 3.62663 3.63021 3.64694 3.65244 3.66157 3.66997 3.67896 3.68272 3.68900 3.69558 3.70008 3.70477 3.71284 3.72842 3.73106 3.74777 3.76249 3.76298 3.77133 3.77595 3.78719 3.79695 3.81300 3.85239 3.85839 3.86619 3.88853 3.89926 3.90510 3.91642 3.92835 3.93039 3.94280 3.94587 3.95531 3.96423 3.97935 3.98457 3.99343 3.99534 4.01157 4.03343 4.03378 4.04948 4.05296 4.06675 4.07257 4.08078 4.08342 4.09684 4.10984 4.11959 4.12800 4.13107 4.15737 4.16206 4.17481 4.19470 4.20361 4.21336 4.22559 4.24255 4.25141 4.26195 4.27369 4.27947 4.28835 4.29278 4.31054 4.31275 4.32542 4.32918 4.33119 4.33819 4.34766 4.35293 4.36756 4.38765 4.39330 4.39402 4.41250 4.41863 4.43951 4.45478 4.46072 4.46813 4.47310 4.47616 4.49269 4.50134 4.50379 4.50987 4.52381 4.54160 4.55256 4.55801 4.56809 4.57637 4.58331 4.59063 4.59563 4.59785 4.61993 4.63300 4.63739 4.64906 4.66912 4.67279 4.69776 4.70443 4.71588 4.72558 4.73469 4.74364 4.76686 4.77218 4.78622 4.78983 4.79484 4.81595 4.82607 4.83331 4.84534 4.86334 4.87602 4.89251 4.90097 4.91339 4.92841 4.95405 4.95554 4.96744 4.97875 4.99343 5.02442 5.02742 5.02922 5.03696 5.04309 5.04553 5.06566 5.07200 5.07646 5.08129 5.09307 5.09726 5.10378 5.11095 5.14438 5.15567 5.16396 5.17767 5.18242 5.18580 5.19740 5.23366 5.25152 5.25858 5.28596 5.30268 5.30730 5.31629 5.32700 5.34192 5.38613 5.39857 5.41292 5.43223 5.44155 5.45901 5.47444 5.47873 5.49028 5.49781 5.51177 5.52229 5.52981 5.56295 5.59785 5.60167 5.61310 5.62133 5.63004 5.63426 5.64251 5.67855 5.69243 5.70368 5.70908 5.72651 5.74954 5.76968 5.77614 5.77827 5.79166 5.80471 5.81020 5.83374 5.84208 5.84942 5.86056 5.90517 5.92016 5.93060 5.94734 5.95304 5.96199 5.98519 6.12360 6.21528 6.22395 6.22898 6.24758 6.32494 6.36146 6.39398 6.42368 6.45286 6.46157 6.52243 6.65540 7.00696 7.04473 7.09805 7.10463 7.13146 7.16444 7.18760 7.19628 7.21313 7.21618 7.23321 7.29057 7.29918 7.32711 7.33603 7.35224 7.36088 7.37005 7.38119 7.39358 7.41550 7.43064 7.43982 7.47381 7.53009 7.54771 7.55195 7.59532 7.62727 7.63245 7.66585 7.69832 7.72649 7.74462 7.76033 7.78272 7.78965 7.84587 7.84763 7.86043 7.92537 7.93622 7.94686 7.95547 7.96189 7.98702 8.04314 8.06332 8.08845 8.10187 8.13805 8.17106 8.18396 8.22426 8.26600 8.30579 8.34637 8.38021 8.41106 8.43557 8.44130 8.49814 8.59767 8.61494 8.66193 9.11287 9.29403 10.24626 10.25147 10.34522 10.35034 10.43918 10.46080 10.50030 10.62464 10.71014 10.71836 10.74251 10.76377 10.94704 10.96111 11.14767 11.19580 11.20897 11.21324 11.32062 11.41158 14.31207 14.31652 14.32703 14.33189 14.34017 14.35142 14.36269 14.36719 14.37132 14.37921 14.38165 14.38956 14.43780 14.46133 14.47947 14.50046 14.58178 14.58531 14.59396 14.59501 14.63042 14.66750 14.66929 14.75085 14.85526 14.85645 14.98052 14.99321 15.42940 15.44444 17.82542 17.90163 18.22878 24.24599 24.26824 24.28680 24.45478 24.46574 24.52803 24.54376 24.87069 25.00633 25.27401 25.40704 25.74195 35.66767 36.12662 36.13144 36.17141 50.06179 50.12492 50.33580 50.35103 50.49983 50.51135 190.13592 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 40 41 S O O O O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.084336 -0.560776 -0.559142 -0.408261 -0.425379 -0.452037 -0.470646 0.030098 0.017891 0.121030 -0.558881 -0.401843 -0.122765 0.064512 -0.059736 0.015078 0.539926 0.484982 0.295649 -0.355169 -0.358058 -0.625406 -0.601214 0.194336 0.176465 0.163865 0.218111 0.205911 0.170432 0.160339 0.165793 0.183826 0.184086 0.148793 0.162768 0.162142 0.162900 0.163409 0.151462 0.264970 0.266202 -0.00000 -5.7634 -1.6383 5.5142 8.1429 -159.8624 -170.2778 -145.0124 -7.7734 21.8508 -14.2615 -1.4782 -11.8936 13.3718 -7.7734 21.8508 -14.2615 -218.8831 -15.9283 16.8799 7.6342 -24.2463 97.6749 25.5061 -1.9466 7.5955 15.7816 -7759.4221 -3186.6364 -1353.5353 -128.0051 369.4929 -35.4825 -76.3165 71.3749 -0.5219 -1677.4016 -1340.8539 -731.6632 -38.6869 37.7913 8.0928 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Single Point oryzalin CONF31 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1536.9328929 RMSD=2.355e-09 Dipole=2.3243728,0.3908387,2.1698079 Quadrupole=-2.0755644,-9.790705,11.8662694,-4.8550414,-15.9539767,10.0135989 PG=C01 [X(C12H18N4O6S1)] 0 -3.8844713441 0.1237339939 -0.1856444591 0 -4.2491973983 1.2469402332 -1.0556009196 0 -4.3877976499 -1.2242836093 -0.4698017889 0 1.3058853987 -2.3645329568 1.6945921412 0 1.6516993707 2.1131935865 -1.6593062486 0 -0.0576495174 -3.519916271 0.4724057088 0 0.3183851578 3.375745778 -0.5106548817 0 2.1089089148 -0.1826085052 0.0334896429 0 0.4365663205 -2.4548045154 0.8345827499 0 0.7316063854 2.2728974467 -0.8636319342 0 -4.435838295 0.5154708275 1.332538498 0 2.9518227916 0.8683469636 0.636397641 0 2.8278828693 -1.3503552285 -0.5020831344 0 0.7545144637 -0.1039873404 -0.0244962807 0 2.3600591144 1.4848447513 1.905931474 0 3.770962907 -0.9622690143 -1.6468813013 0 -0.0976499358 -1.2169119777 0.2478866178 0 0.0390256352 1.0857508112 -0.3503145937 0 -2.0971508473 0.0316140456 -0.1451277926 0 -1.4771566401 -1.1755619505 0.1547367475 0 -1.3436793158 1.1743477459 -0.3739458473 0 3.350606367 2.4601657302 2.5432332749 0 4.4830535087 -2.1967970511 -2.2025744421 0 3.2147830612 1.6432881338 -0.0895476892 0 3.8833340254 0.3656879936 0.9042497217 0 3.3825895875 -1.8408460498 0.3042595643 0 2.1050653499 -2.0650525847 -0.8961169273 0 1.4265998984 2.0130571299 1.6960324512 0 2.115326528 0.6770004725 2.6030088059 0 3.1872651645 -0.4726058373 -2.4325879433 0 4.5102414403 -0.2374462364 -1.2958220336 0 -2.0557131809 -2.0630678169 0.3755832232 0 -1.8135831819 2.1122153122 -0.6399443588 0 2.9326283568 2.8979349405 3.4532810734 0 4.2850810314 1.9567845805 2.8094652067 0 3.5921005273 3.278344853 1.8577311814 0 5.0798858509 -2.688938292 -1.4282458744 0 3.7650700701 -2.9276521228 -2.5878193433 0 5.1549200852 -1.9229364667 -3.0201995733 0 -4.1075774245 1.4337797457 1.6286027354 0 -4.1970265566 -0.199275686 2.0188654776