Gaussian 16 GINC-DEPAZ23 APULGAR Optimization Nitenpyram CONF32 water EM64L-G16RevC.01 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 71 71 494 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C11H15ClN4O2)] C1[X(C11H15ClN4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 255.59629999999987 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7376,-.8921,-1.6746;-.6638,3.8182,1.0195;-2.6622,3.3749,.3773;-1.5982,-.6585,.5279;-3.2742,.8314,-.1126;2.1871,-.4564,-1.4079;-1.5178,2.9893,.6835;-.4096,-.9236,1.3129;-2.0194,-1.7787,-.3207;-2.043,.607,.3451;.8923,-.9349,.5503;-2.6617,-2.9326,.4259;2.0373,-1.4282,1.1708;1.0308,-.4653,-.7461;-1.1681,1.6768,.6478;3.2438,-1.4226,.5001;-4.4321,-.0276,.0362;3.2448,-.9168,-.7908;-.5381,-1.8981,1.7873;-.3496,-.2142,2.1395;-2.674,-1.4126,-1.106;-1.1303,-2.1488,-.8386;-3.5652,-2.6358,.9558;-2.9316,-3.7084,-.2905;-1.9795,-3.3845,1.1459;-3.4701,1.8182,-.2269;1.9862,-1.8168,2.1806;.1835,-.0726,-1.2955;-.1308,1.5027,.8705;4.1455,-1.7996,.9605;-4.3464,-.6656,.9123;-4.6161,-.6494,-.8387;-5.2996,.6121,.1755; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5524832/Gau-1219714.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5524832/" chk=/home/apulgar/almacen/pesticidas/G4/Nitenpyram/gaussian/water/CONF32/opt-b3 #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 Nitenpyram CONF32 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 35 16 16 14 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 2 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 -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 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.735 1.2367 1.2458 1.4488 1.4671 1.3539 1.3326 1.4493 1.0125 1.3323 1.3083 1.3588 1.5089 1.0914 1.0909 1.517 1.0859 1.0934 1.4147 1.3925 1.3858 1.0887 1.09 1.09 1.3804 1.0833 1.0835 1.0752 1.3864 1.0804 1.0872 1.089 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 114.1576 120.9106 122.7716 127.0891 112.4298 115.7658 117.7087 119.5853 118.4782 121.9332 115.8135 107.5969 109.675 108.3289 109.8977 104.936 114.6849 109.509 107.3981 110.9166 108.6572 105.1773 120.485 118.3428 121.1719 119.1424 123.81 117.0439 112.5594 108.833 112.0516 107.9666 108.1125 107.0982 120.0489 120.2419 119.7092 123.6207 115.1091 121.2701 125.2293 113.5337 121.2361 117.0318 121.3995 121.5683 111.5688 113.0083 107.574 109.0106 107.7607 107.7054 116.7648 118.6917 124.5419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 6 73.843 -47.4818 -161.095 -89.8976 148.7776 35.1644 73.9423 -160.6289 -46.9203 -122.6579 2.7709 116.4795 -165.027 15.1676 32.6604 -147.145 27.2101 -152.9901 -178.4213 1.3785 25.4063 -97.8513 143.393 -128.2345 108.5079 -10.2478 -0.088 179.8461 -179.9401 0.5167 176.9325 -3.417 -3.7324 175.9182 -167.8502 12.8739 -46.9184 133.8057 67.2023 -112.0737 60.6181 -179.7382 -61.4882 -64.0721 55.5716 173.8216 -179.2145 -59.5708 58.6791 -171.0179 9.3568 9.1781 -170.4471 -178.7031 1.2519 0.6214 -179.4236 178.822 -1.1082 -0.4679 179.6019 -0.249 179.9862 179.7957 0.0309 -179.8836 -0.3485 -0.1192 179.4158 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 512 A 494 A 785 512 1446.8354893979 33 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= 494 RedAO= T EigKep= 2.19D-06 NBF= 494 NBsUse= 493 1.00D-06 EigRej= 9.68D-07 NBFU= 493 Berny optimization. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00353 0.00773 0.00855 0.01054 0.01523 0.01627 0.01796 0.02007 0.02089 0.02210 0.02235 0.02271 0.02311 0.02335 0.02371 0.02554 0.02659 0.02692 0.02770 0.04205 0.04455 0.05342 0.05475 0.05694 0.05911 0.06601 0.07313 0.07863 0.10019 0.10727 0.10925 0.13245 0.14709 0.15066 0.15181 0.15689 0.15993 0.16003 0.16015 0.16046 0.16059 0.16165 0.16234 0.16385 0.20645 0.22380 0.22438 0.22940 0.23343 0.23572 0.24116 0.24348 0.24891 0.24960 0.25071 0.26505 0.29187 0.30911 0.32330 0.33971 0.34477 0.34692 0.34776 0.34823 0.34859 0.34946 0.35008 0.35114 0.35290 0.35578 0.35602 0.35818 0.35974 0.36469 0.36852 0.37482 0.38508 0.40120 0.44014 0.45441 0.45934 0.47154 0.48938 0.50817 0.55605 0.58550 0.59126 0.63054 0.67553 0.73273 0.81686 0.87573 -1.00976693e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.34891 2.40459 2.41613 2.77066 2.80533 2.56739 2.53556 2.76838 1.92279 2.54284 2.48679 2.55473 2.86794 2.06232 2.06146 2.88145 2.05339 2.06637 2.70059 2.64327 2.62774 2.06058 2.06612 2.06439 2.62055 2.04976 2.04706 2.02999 2.63134 2.04335 2.06014 2.05895 2.05771 1.99531 2.11382 2.13756 2.20896 1.95044 2.01741 2.04464 2.07156 2.07295 2.13859 2.02301 1.86796 1.90950 1.89296 1.91634 1.84519 2.00342 1.89720 1.85639 1.94636 1.90200 1.85023 2.11584 2.06570 2.10161 2.07844 2.15491 2.04977 1.95762 1.89696 1.94496 1.89020 1.89331 1.87842 2.09265 2.09783 2.09270 2.15585 2.01442 2.11292 2.19157 1.97323 2.11831 2.04019 2.12545 2.11755 1.93099 1.96796 1.86949 1.90767 1.89664 1.88910 2.03280 2.06713 2.18326 1.32994 -0.78407 -2.77550 -1.53145 2.63773 0.64630 1.34610 -2.74405 -0.75860 -2.07997 0.11307 2.09852 -2.89341 0.25707 0.55153 -2.58118 0.50363 -2.64702 3.13965 -0.01100 0.54924 -1.59317 2.61371 -2.07020 2.07057 -0.00573 -0.00336 3.13846 -3.13927 0.00399 3.10488 -0.05003 -0.05152 3.07675 -3.00094 0.15359 -0.90038 2.25415 1.10802 -2.02064 1.10392 -3.08983 -1.02268 -1.06333 1.02611 3.09325 -3.09988 -1.01044 1.05671 -3.01204 0.14391 0.13836 -2.98888 -3.12424 0.01551 0.00520 -3.13824 3.12773 -0.01410 -0.00113 3.14023 -0.00468 3.13791 3.13875 -0.00184 -3.13992 -0.00002 0.00068 3.14058 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 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 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00008 0.00004 -0.00002 -0.00003 0.00003 -0.00008 0.00010 0.00008 0.00002 0.00002 -0.00006 -0.00005 -0.00003 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00014 0.00004 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00008 0.00000 -0.00000 0.00002 0.00002 -0.00005 0.00007 -0.00005 -0.00027 -0.00010 -0.00012 0.00008 0.00004 -0.00002 -0.00002 -0.00009 0.00010 0.00005 0.00007 -0.00001 -0.00012 0.00008 0.00000 -0.00009 -0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00007 -0.00004 0.00002 -0.00004 0.00001 -0.00000 -0.00001 -0.00006 0.00005 0.00001 -0.00000 0.00015 -0.00015 -0.00002 -0.00006 0.00008 0.00002 -0.00001 0.00005 -0.00000 -0.00003 -0.00002 0.00006 -0.00003 -0.00003 0.00015 0.00005 0.00012 0.00025 0.00015 0.00021 0.00011 0.00016 0.00008 0.00003 0.00008 0.00000 -0.00039 -0.00024 -0.00028 -0.00014 0.00087 0.00073 -0.00022 -0.00037 -0.00051 -0.00051 -0.00051 0.00062 0.00062 0.00063 -0.00001 0.00007 -0.00010 0.00015 -0.00001 0.00006 0.00003 0.00010 -0.00015 -0.00015 -0.00004 -0.00004 -0.00015 -0.00015 -0.00003 -0.00009 -0.00011 -0.00009 -0.00015 -0.00017 -0.00007 -0.00013 -0.00014 0.00007 -0.00001 0.00021 0.00013 0.00008 0.00010 0.00008 0.00009 -0.00010 -0.00019 -0.00010 -0.00019 0.00004 0.00005 0.00003 0.00004 0.00009 -0.00016 0.00008 -0.00018 -0.00005 -0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00006 -0.00001 -0.00000 0.00001 -0.00001 0.00007 0.00002 0.00002 0.00002 -0.00004 -0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00010 0.00002 -0.00008 -0.00008 -0.00001 -0.00003 0.00000 0.00003 0.00006 -0.00010 -0.00001 0.00006 -0.00002 0.00001 -0.00006 0.00001 0.00005 0.00002 -0.00001 -0.00000 0.00009 -0.00007 -0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00004 -0.00004 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00024 0.00019 0.00024 -0.00016 -0.00020 -0.00016 -0.00015 -0.00016 -0.00013 0.00023 0.00021 0.00024 -0.00013 -0.00024 -0.00054 -0.00064 0.00014 0.00024 -0.00021 -0.00010 -0.00005 -0.00005 -0.00004 0.00030 0.00030 0.00031 0.00006 -0.00001 0.00035 -0.00017 0.00004 0.00003 0.00007 0.00005 0.00002 0.00013 -0.00003 0.00008 0.00001 0.00012 0.00015 0.00017 0.00016 0.00017 0.00019 0.00018 0.00017 0.00019 0.00018 0.00014 0.00016 0.00004 0.00006 0.00006 0.00006 -0.00004 -0.00004 -0.00007 0.00000 0.00004 0.00011 -0.00005 -0.00006 -0.00005 -0.00005 -0.00036 0.00017 -0.00036 0.00017 0.00003 0.00004 -0.00002 -0.00003 0.00003 -0.00013 0.00016 0.00008 0.00001 0.00003 -0.00007 0.00002 -0.00001 0.00002 0.00004 -0.00004 0.00002 0.00002 0.00011 0.00006 0.00002 0.00002 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00013 0.00001 0.00001 0.00002 0.00003 -0.00003 0.00005 0.00005 -0.00025 -0.00018 -0.00020 0.00007 0.00001 -0.00001 0.00001 -0.00003 -0.00000 0.00004 0.00013 -0.00003 -0.00011 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00003 0.00008 -0.00005 -0.00003 0.00004 -0.00003 -0.00001 0.00004 -0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00000 0.00016 -0.00015 -0.00000 -0.00006 0.00006 0.00003 -0.00002 0.00003 -0.00000 -0.00002 -0.00002 0.00007 -0.00003 -0.00004 0.00039 0.00024 0.00035 0.00010 -0.00005 0.00006 -0.00004 -0.00001 -0.00005 0.00026 0.00029 0.00025 -0.00052 -0.00048 -0.00082 -0.00078 0.00101 0.00097 -0.00043 -0.00047 -0.00056 -0.00056 -0.00055 0.00093 0.00092 0.00094 0.00005 0.00007 0.00025 -0.00002 0.00004 0.00009 0.00010 0.00015 -0.00014 -0.00003 -0.00007 0.00005 -0.00014 -0.00003 0.00012 0.00008 0.00006 0.00008 0.00004 0.00001 0.00010 0.00006 0.00003 0.00021 0.00015 0.00025 0.00019 0.00015 0.00016 0.00004 0.00005 -0.00017 -0.00019 -0.00006 -0.00008 -0.00001 -0.00000 -0.00002 -0.00001 -0.00027 0.00000 -0.00028 -0.00001 3.34894 2.40463 2.41611 2.77063 2.80536 2.56726 2.53571 2.76846 1.92280 2.54287 2.48672 2.55476 2.86793 2.06234 2.06150 2.88141 2.05341 2.06639 2.70070 2.64333 2.62776 2.06060 2.06614 2.06442 2.62053 2.04976 2.04705 2.02999 2.63147 2.04336 2.06016 2.05896 2.05774 1.99528 2.11387 2.13761 2.20871 1.95026 2.01721 2.04471 2.07156 2.07293 2.13860 2.02298 1.86795 1.90954 1.89309 1.91630 1.84509 2.00344 1.89721 1.85635 1.94636 1.90202 1.85020 2.11592 2.06564 2.10159 2.07848 2.15488 2.04976 1.95766 1.89690 1.94499 1.89018 1.89332 1.87841 2.09267 2.09782 2.09270 2.15582 2.01445 2.11292 2.19157 1.97339 2.11815 2.04019 2.12539 2.11760 1.93102 1.96794 1.86952 1.90767 1.89661 1.88908 2.03287 2.06710 2.18322 1.33033 -0.78383 -2.77515 -1.53135 2.63767 0.64636 1.34606 -2.74405 -0.75865 -2.07971 0.11336 2.09876 -2.89392 0.25659 0.55071 -2.58196 0.50464 -2.64606 3.13922 -0.01148 0.54868 -1.59373 2.61317 -2.06928 2.07149 -0.00479 -0.00331 3.13852 -3.13902 0.00397 3.10492 -0.04994 -0.05142 3.07691 -3.00108 0.15356 -0.90044 2.25420 1.10788 -2.02067 1.10403 -3.08975 -1.02263 -1.06326 1.02615 3.09327 -3.09978 -1.01038 1.05674 -3.01183 0.14406 0.13861 -2.98869 -3.12409 0.01567 0.00524 -3.13819 3.12756 -0.01429 -0.00119 3.14015 -0.00469 3.13791 3.13873 -0.00186 -3.14019 -0.00002 0.00040 3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.001736 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.632408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7722 1.2725 1.2786 1.4662 1.4845 1.3586 1.3418 1.465 1.0175 1.3456 1.316 1.3519 1.5176 1.0913 1.0909 1.5248 1.0866 1.0935 1.4291 1.3988 1.3905 1.0904 1.0933 1.0924 1.3867 1.0847 1.0833 1.0742 1.3924 1.0813 1.0902 1.0895 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 114.3227 121.1128 122.4732 126.564 111.7517 115.5889 117.149 118.6914 118.7711 122.5322 115.9099 107.0259 109.4061 108.4583 109.7979 105.7218 114.7877 108.7013 106.3633 111.518 108.9765 106.0103 121.2287 118.3556 120.4137 119.0859 123.4671 117.4431 112.1633 108.6876 111.4381 108.3004 108.4785 107.6255 119.9002 120.197 119.9027 123.521 115.4178 121.0612 125.5678 113.0577 121.37 116.8941 121.7794 121.3265 110.6374 112.756 107.1137 109.3014 108.6693 108.2375 116.4707 118.4376 125.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 76.1999 -44.9241 -159.0243 -87.7454 151.1306 37.0304 77.1257 -157.2223 -43.4646 -119.1736 6.4784 120.2361 -165.7799 14.7288 31.6005 -147.8908 28.8558 -151.6633 179.8887 -0.6304 31.4693 -91.282 149.7548 -118.6138 118.6348 -0.3284 -0.1927 179.8203 -179.8668 0.2287 177.8967 -2.8666 -2.9517 176.2851 -171.9411 8.7999 -51.5878 129.1532 63.4847 -115.7743 63.2497 -177.0342 -58.5954 -60.9244 58.7916 177.2305 -177.6098 -57.8937 60.5451 -172.577 8.2455 7.9274 -171.2501 -179.0057 0.8888 0.2978 -179.8077 179.2058 -0.8079 -0.0646 179.9218 -0.268 179.7892 179.8372 -0.1056 -179.904 -0.0012 0.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0356998844 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7376,-.8921,-1.6746;-.6638,3.8182,1.0195;-2.6622,3.3749,.3773;-1.5982,-.6585,.5279;-3.2742,.8314,-.1126;2.1871,-.4564,-1.4079;-1.5178,2.9893,.6835;-.4096,-.9236,1.3129;-2.0194,-1.7787,-.3207;-2.043,.607,.3451;.8923,-.9349,.5503;-2.6617,-2.9326,.4258;2.0373,-1.4282,1.1708;1.0308,-.4653,-.7461;-1.1681,1.6768,.6478;3.2438,-1.4226,.5001;-4.4321,-.0276,.0362;3.2448,-.9168,-.7908;-.538,-1.8981,1.7873;-.3496,-.2142,2.1395;-2.674,-1.4126,-1.106;-1.1303,-2.1488,-.8386;-3.5652,-2.6358,.9559;-2.9316,-3.7084,-.2906;-1.9795,-3.3845,1.1459;-3.4701,1.8182,-.2269;1.9862,-1.8168,2.1806;.1836,-.0726,-1.2955;-.1308,1.5027,.8705;4.1455,-1.7996,.9605;-4.3464,-.6656,.9123;-4.6161,-.6494,-.8387;-5.2996,.6121,.1755; 0.000000 7.656436 0.000000 8.784988 2.145385 0.000000 6.711794 4.599532 4.174135 0.000000 8.342674 4.125177 2.661581 2.332235 0.000000 2.601220 5.682587 6.432842 4.256354 5.758641 0.000000 7.730276 1.236661 1.245814 3.652044 2.894022 5.474766 0.000000 5.951507 4.757603 4.942281 1.448791 3.649352 3.789985 4.115194 0.000000 6.948091 5.912598 5.240226 1.467091 2.903531 4.541446 4.898349 2.447666 0.000000 7.232150 3.559262 2.836430 1.353898 1.332567 4.700816 2.462806 2.438708 2.477038 0.000000 4.442811 5.023322 5.589224 2.505895 4.573794 2.395874 4.607202 1.508878 3.154143 3.322062 0.000000 7.957723 7.065145 6.307612 2.512491 3.851263 5.744989 6.036812 3.145568 1.517009 3.594171 4.078861 0.000000 3.959193 5.902790 6.766427 3.771248 5.913126 2.759799 5.691268 2.502473 4.336356 4.633882 1.392546 4.989873 0.000000 3.845106 4.933333 5.444997 2.927809 4.540490 1.332303 4.524814 2.554284 3.348039 3.433535 1.385839 4.592954 2.369521 0.000000 6.846208 2.231176 2.277969 2.377602 2.393457 4.475876 1.358798 2.789158 3.688208 1.414689 3.328050 4.850345 4.493200 3.371472 0.000000 2.691134 6.557818 7.610006 4.901961 6.923904 2.385530 6.493979 3.775876 5.338658 5.665145 2.402025 6.095926 1.380382 2.714179 5.393780 0.000000 9.367904 5.473276 3.850404 2.944612 1.449345 6.788403 4.244224 4.314212 3.002470 2.491137 5.425557 3.424114 6.715762 5.535929 3.732597 7.815361 0.000000 1.735021 6.401108 7.394316 5.025943 6.783338 1.308292 6.333535 4.216675 5.354932 5.619012 2.707962 6.358487 2.359496 2.260002 5.316927 1.386427 7.772308 0.000000 6.389805 5.768953 5.856986 2.060661 4.306541 4.440088 5.105379 1.091439 2.579196 3.258913 2.122198 2.726456 2.689507 3.306412 3.804607 4.023107 4.661346 4.681825 0.000000 6.394294 4.196734 4.618923 2.086482 3.836451 4.367782 3.707655 1.090932 3.359811 2.600318 2.141800 3.958772 2.847747 3.208640 2.543744 4.130450 4.596158 4.690408 1.730649 0.000000 7.451655 5.993311 5.012011 2.096589 2.526331 4.963473 4.890366 3.349242 1.085930 2.565698 3.961123 2.157965 5.232645 3.840912 3.858446 6.131901 2.512648 5.947933 3.628923 4.167970 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1339,.5806,-.8435;-1.6798,3.5746,.6608;-3.3892,2.602,-.3128;-1.3477,-1.0416,.2659;-3.2247,-.0353,-.7344;2.5326,.1994,-1.0415;-2.2339,2.5141,.2279;-.2696,-.9788,1.2576;-1.32,-2.2531,-.5915;-2.0722,.0622,-.0542;1.1,-.5995,.725;-1.8374,-3.5218,.0776;2.2076,-.6843,1.5751;1.3211,-.1519,-.5728;-1.572,1.3409,.3421;3.4636,-.3222,1.1122;-4.1531,-1.1684,-.7204;3.5476,.1102,-.2087;-.2002,-1.9662,1.7172;-.5551,-.2982,2.0609;-1.8567,-2.0407,-1.5121;-.2757,-2.4033,-.879;-2.8906,-3.4436,.3489;-1.7234,-4.3567,-.6191;-1.265,-3.7609,.9768;-3.6467,.8767,-.8939;2.0866,-1.0309,2.5958;.5056,-.0649,-1.2806;-.5895,1.4513,.7622;4.3397,-.3726,1.744;-4.1356,-1.6675,.2487;-3.9425,-1.8955,-1.5039;-5.1514,-.7668,-.8875; 0.5382083 0.2017262 0.1629687 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 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= 494 RedAO= T EigKep= 1.07D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 -3.23946153e-01 -6.02902459e+00 1.20153939e+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 17 8 8 7 7 7 7 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 0.013729027 0.000354429 -0.008092793 0.026422205 0.026060002 0.010279936 -0.030943767 0.011718170 -0.008148493 -0.001311436 -0.000535462 0.001171453 -0.003571459 0.004222499 -0.004696404 0.000534111 0.004257772 -0.011115166 0.004668572 -0.030646745 -0.001461385 0.003830251 -0.002137787 0.007218799 -0.001980121 -0.004042649 -0.006957818 0.002245785 -0.000797983 0.000726574 0.000048833 -0.000476408 0.001289167 -0.001998692 -0.003606838 0.001708949 -0.000153706 -0.001745745 0.004910613 -0.009787979 0.002726173 -0.000319998 0.004765128 -0.000130755 0.000856772 0.003658277 -0.002127363 0.003806706 -0.007175411 -0.003837009 0.000473277 -0.002029143 -0.002650581 0.006308319 0.000107015 -0.000324300 -0.000228646 0.000142100 0.000511745 -0.000123246 -0.000311779 0.001058814 0.000373164 0.001182625 0.000161105 0.000248429 -0.001251688 0.000984051 0.000539609 -0.000564292 -0.001564727 -0.001755246 0.001327430 -0.000280056 0.001104420 -0.000616177 0.002123168 0.000178184 -0.000325466 -0.000350776 0.001041456 -0.000905558 -0.000270826 0.000736521 -0.000901295 0.001415290 -0.000057777 0.000984864 -0.000067549 -0.000089757 0.001335308 -0.000465769 0.001190163 0.000371333 -0.001185947 -0.001092733 -0.001524896 0.001652058 -0.000023049 0.030943767 0.006793440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1258.05890234048 -1258.05890447702 -0.000002136537 -1258.05890449431 -0.000000017296 -1258.05890450197 -0.000000007660 -1258.05890450414 -0.000000002173 -1258.05890450443 -0.000000000286 -1258.05890450441 0.000000000018 -1258.05890450443 -0.000000000022 -1258.05890450 8 1.253649358293e+03 -5.824399042685e+03 1.876443315904e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246190535 LenY= 4245927879 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) PT70570.600S Thu Nov 2 13:09:01 2023 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 Cl O O N N N N 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 0.400137 -0.222548 -0.315803 0.237190 -0.252519 -0.017254 -0.153018 -1.345016 -0.250465 0.101484 1.141256 -0.481303 -0.066961 -0.595552 -0.254773 -0.006234 -0.320955 -0.582041 0.229024 0.249132 0.188452 0.190194 0.156734 0.166736 0.158858 0.350619 0.177718 0.186068 0.197244 0.189357 0.181194 0.183438 0.179607 -0.00000 -101.56012 -19.13481 -19.12911 -14.52841 -14.36722 -14.35195 -14.33446 -10.29314 -10.27509 -10.22179 -10.22170 -10.21150 -10.21049 -10.20360 -10.20187 -10.20126 -10.19841 -10.15861 -9.47492 -7.23924 -7.22998 -7.22943 -1.19094 -1.01657 -1.00519 -0.97978 -0.93444 -0.86411 -0.83919 -0.83138 -0.77987 -0.77246 -0.73189 -0.70445 -0.66791 -0.65486 -0.62643 -0.61479 -0.58425 -0.54922 -0.54219 -0.52937 -0.51588 -0.51502 -0.50364 -0.48809 -0.47667 -0.46827 -0.46344 -0.45091 -0.44640 -0.43686 -0.42921 -0.41889 -0.40884 -0.40280 -0.39474 -0.38806 -0.37236 -0.36157 -0.35236 -0.34348 -0.32764 -0.31833 -0.30613 -0.30330 -0.29225 -0.28305 -0.26442 -0.26050 -0.23806 -0.07570 -0.04948 -0.03272 0.00206 0.00656 0.01347 0.01694 0.02265 0.02768 0.03496 0.03924 0.04313 0.04529 0.05216 0.05904 0.06153 0.06587 0.07185 0.07479 0.08220 0.08461 0.09103 0.09389 0.09579 0.09705 0.10132 0.10388 0.10854 0.11150 0.11505 0.12273 0.12630 0.13048 0.13649 0.13917 0.14017 0.14540 0.14794 0.14850 0.15538 0.15722 0.15812 0.16337 0.16974 0.17349 0.17740 0.17949 0.18414 0.18791 0.18842 0.19536 0.19604 0.19900 0.20421 0.20728 0.21480 0.21621 0.21884 0.22322 0.22668 0.22919 0.23390 0.23510 0.23914 0.24190 0.24331 0.24796 0.24888 0.25271 0.25729 0.26073 0.26430 0.26762 0.27507 0.27664 0.28186 0.28373 0.28627 0.29059 0.29126 0.29923 0.30695 0.30929 0.31304 0.31410 0.31701 0.32313 0.32628 0.33643 0.34029 0.34141 0.34453 0.35136 0.35963 0.36381 0.36933 0.37203 0.37830 0.38121 0.38968 0.39838 0.40360 0.41016 0.43101 0.43605 0.44379 0.45109 0.46339 0.46698 0.47178 0.48636 0.48997 0.49149 0.49832 0.51262 0.51358 0.53097 0.53495 0.53868 0.56169 0.56496 0.57084 0.57856 0.58666 0.59098 0.59506 0.59642 0.60720 0.62205 0.62803 0.63323 0.63754 0.65404 0.66315 0.66332 0.66921 0.67100 0.68150 0.69123 0.69455 0.69589 0.70407 0.70938 0.71528 0.72244 0.72903 0.73822 0.74936 0.75538 0.76285 0.77542 0.77900 0.78512 0.79323 0.81349 0.81639 0.82913 0.84203 0.85204 0.85332 0.86413 0.86821 0.86982 0.87653 0.88878 0.89464 0.90521 0.90780 0.91975 0.92826 0.93775 0.94207 0.94887 0.95597 0.96112 0.97405 0.98585 0.98677 1.00078 1.01102 1.01800 1.02759 1.03802 1.05639 1.06009 1.06791 1.07877 1.08381 1.10109 1.10619 1.12518 1.14046 1.15664 1.16251 1.16681 1.17134 1.19743 1.21386 1.22835 1.24787 1.25500 1.25719 1.26445 1.27160 1.30278 1.30791 1.33690 1.35223 1.35948 1.37452 1.39588 1.41059 1.43239 1.46092 1.46960 1.47504 1.48827 1.49672 1.50279 1.51732 1.52739 1.53859 1.54351 1.56180 1.56551 1.57230 1.58191 1.59304 1.59864 1.61296 1.61853 1.62171 1.63355 1.64685 1.64853 1.65634 1.67610 1.68139 1.68931 1.69758 1.71304 1.72102 1.72808 1.74205 1.75402 1.77159 1.77738 1.78401 1.79413 1.79852 1.80201 1.81787 1.82042 1.84835 1.86628 1.87392 1.88865 1.89298 1.90264 1.92933 1.93940 1.95497 1.97711 1.98325 2.00988 2.01867 2.03597 2.05803 2.05904 2.07421 2.08727 2.09627 2.11726 2.12379 2.14164 2.14582 2.17768 2.19049 2.19784 2.20634 2.21802 2.23889 2.24938 2.26029 2.28596 2.29633 2.30626 2.31635 2.35030 2.37866 2.38827 2.39245 2.40860 2.43412 2.43922 2.46090 2.46980 2.49135 2.50458 2.50806 2.52266 2.53558 2.54856 2.55274 2.56274 2.56651 2.58021 2.59012 2.61158 2.61585 2.63711 2.64078 2.65985 2.66501 2.67460 2.68380 2.70368 2.70754 2.72573 2.73891 2.74562 2.75310 2.76149 2.78408 2.79006 2.79614 2.80119 2.81551 2.82584 2.83218 2.83986 2.85718 2.86673 2.87729 2.88939 2.91355 2.91661 2.92904 2.94392 2.95981 2.96448 2.97009 2.97996 3.01120 3.03974 3.04283 3.06687 3.08044 3.10995 3.15020 3.16713 3.21296 3.24412 3.28942 3.30243 3.30951 3.33519 3.35632 3.42062 3.46661 3.48733 3.51279 3.52611 3.59733 3.60471 3.64897 3.68554 3.68940 3.72303 3.74130 3.78000 3.79459 3.80437 3.82351 3.84036 3.84794 3.85388 3.88095 3.94692 3.95026 3.99719 4.04267 4.07454 4.12283 4.23326 4.27255 4.41248 4.47427 4.48642 4.65599 4.84051 4.87052 4.95009 4.99804 5.02803 5.11785 5.17551 5.21530 5.21692 5.77028 6.15238 9.77707 23.65365 23.81978 23.88648 23.88724 23.93833 23.94567 23.98386 23.98918 24.00199 24.06678 24.13281 25.82754 26.04383 26.57013 35.39907 35.54498 35.65885 35.66906 49.91511 49.98690 215.76932 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 Cl O O N N N N 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 0.416069 -0.245609 -0.330199 0.295764 -0.261406 -0.009050 -0.173720 -1.435617 -0.218128 0.075810 1.335027 -0.493328 -0.208727 -0.618308 -0.204264 -0.165898 -0.334059 -0.459893 0.235131 0.250961 0.191026 0.197254 0.159898 0.166971 0.159781 0.352301 0.180914 0.187697 0.203758 0.193183 0.186936 0.185876 0.183850 -0.00000 -5.20126866e-01 -6.42417439e+00 1.33071509e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.3220 -16.3286 3.3823 16.7276 -124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292 2.1560 -19.2527 17.0967 28.8792 18.1909 -3.6292 -89.4057 -163.3918 19.8435 67.7210 -107.6302 28.0618 -5.3309 -14.9045 -18.5170 -3.7926 -5851.4388 -2583.5388 -562.7061 256.3706 230.2468 345.6266 -49.4923 54.4177 -14.5268 -1551.4050 -1048.6271 -448.4757 11.3400 32.3124 -6.2430 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1258.0589045 7.031E-9 2.052E-5 15.8986422,-23.3910281,7.4923859,11.9777179,12.4285912,-10.476145 C01 [X(C11H15Cl1N4O2)] -2.0198983 -6.1186537 1.3391936 0.000000492 0.000009514 -0.000001306 0.000020763 0.000013890 0.000020416 -0.000002489 -0.000001706 0.000016718 0.000025225 0.000047492 -0.000013184 -0.000034729 0.000014670 -0.000053398 0.000019540 -0.000002884 0.000014010 -0.000033751 0.000015051 0.000001506 -0.000000311 -0.000007549 -0.000030456 -0.000017705 -0.000016239 0.000018769 0.000018027 -0.000089710 0.000030121 -0.000024911 0.000001300 0.000004080 0.000009259 0.000017434 -0.000009914 0.000038972 -0.000008993 -0.000000634 -0.000020815 0.000017039 -0.000016061 0.000038784 0.000016404 0.000029732 -0.000012815 -0.000011767 0.000045633 0.000005793 0.000007500 0.000017425 -0.000004289 0.000026982 -0.000085526 -0.000007162 -0.000005113 0.000008300 0.000005419 -0.000002694 0.000012739 -0.000001177 0.000004899 -0.000007346 0.000006779 0.000004333 -0.000011695 -0.000009258 -0.000001939 -0.000002220 -0.000000320 -0.000003642 -0.000017669 0.000005314 -0.000006849 -0.000000100 -0.000002230 0.000003922 0.000020710 0.000000628 -0.000009681 -0.000004809 -0.000003590 -0.000000048 0.000001785 -0.000003071 -0.000019874 0.000001839 0.000000354 -0.000007874 -0.000002219 -0.000002304 -0.000006778 0.000006195 -0.000003178 -0.000002364 -0.000004597 -0.000011244 0.000005275 0.000011152 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7961,-.7992,-1.7018;-.5879,3.8111,1.0205;-2.6364,3.3874,.3572;-1.5985,-.6957,.5277;-3.2708,.8307,-.1127;2.1948,-.4609,-1.4374;-1.4749,2.9636,.6828;-.393,-.9801,1.3121;-2.0473,-1.8191,-.3328;-2.0378,.5779,.3524;.9179,-.9496,.548;-2.7704,-2.9404,.4053;2.0872,-1.3756,1.1865;1.0305,-.5029,-.764;-1.1485,1.6518,.6658;3.2977,-1.3354,.5111;-4.4568,-.0126,.0553;3.2723,-.8655,-.7995;-.519,-1.9751,1.7424;-.3424,-.2956,2.16;-2.653,-1.4184,-1.1411;-1.1475,-2.2254,-.803;-3.701,-2.6,.8605;-3.0076,-3.7337,-.3087;-2.1418,-3.3749,1.1859;-3.4487,1.8299,-.1856;2.0503,-1.7358,2.209;.1625,-.1608,-1.3144;-.117,1.4718,.9054;4.2203,-1.6541,.9763;-4.4129,-.5535,1.0008;-4.5877,-.7231,-.7603;-5.321,.6496,.0724; Gaussian 16 GINC-DEPAZ23 APULGAR Optimization Nitenpyram CONF32 water EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7961,-.7992,-1.7018;-.5879,3.8111,1.0205;-2.6364,3.3874,.3572;-1.5985,-.6957,.5277;-3.2708,.8307,-.1127;2.1948,-.4609,-1.4374;-1.4749,2.9636,.6828;-.393,-.9801,1.3121;-2.0473,-1.8191,-.3328;-2.0378,.5779,.3524;.9179,-.9496,.548;-2.7704,-2.9404,.4053;2.0872,-1.3756,1.1865;1.0305,-.5029,-.764;-1.1485,1.6518,.6658;3.2977,-1.3354,.5111;-4.4568,-.0126,.0553;3.2723,-.8655,-.7995;-.519,-1.9751,1.7424;-.3424,-.2956,2.16;-2.653,-1.4184,-1.1411;-1.1475,-2.2254,-.803;-3.701,-2.6,.8605;-3.0076,-3.7337,-.3087;-2.1418,-3.3749,1.1859;-3.4487,1.8299,-.1856;2.0503,-1.7358,2.209;.1625,-.1608,-1.3144;-.117,1.4718,.9054;4.2203,-1.6541,.9763;-4.4129,-.5535,1.0008;-4.5877,-.7231,-.7603;-5.321,.6496,.0724; Optimization Nitenpyram CONF32 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 35 16 16 14 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 2 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 14.2400000 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 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/G4/Nitenpyram/gaussian/water/CONF32/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 11 12 12 12 13 13 14 15 16 16 17 17 17 18 7 7 8 9 10 10 17 26 14 18 15 11 19 20 12 21 22 15 13 14 23 24 25 16 27 28 29 18 30 31 32 33 1.7722 1.2725 1.2786 1.4662 1.4845 1.3586 1.3418 1.465 1.0175 1.3456 1.316 1.3519 1.5176 1.0913 1.0909 1.5248 1.0866 1.0935 1.4291 1.3988 1.3905 1.0904 1.0933 1.0924 1.3867 1.0847 1.0833 1.0742 1.3924 1.0813 1.0902 1.0895 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 9 10 10 17 14 2 2 3 4 4 4 11 11 19 4 4 4 12 12 21 4 4 5 8 8 13 9 9 9 23 23 24 11 11 16 6 6 11 7 7 10 13 13 18 5 5 5 31 31 32 1 1 6 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 9 10 10 17 26 26 18 3 15 15 11 19 20 19 20 20 12 21 22 21 22 22 5 15 15 13 14 14 23 24 25 24 25 25 16 27 27 11 28 28 10 29 29 18 30 30 31 32 33 32 33 33 6 16 16 114.3227 121.1128 122.4732 126.564 111.7517 115.5889 117.149 118.6914 118.7711 122.5322 115.9099 107.0259 109.4061 108.4583 109.7979 105.7218 114.7877 108.7013 106.3633 111.518 108.9765 106.0103 121.2287 118.3556 120.4137 119.0859 123.4671 117.4431 112.1633 108.6876 111.4381 108.3004 108.4785 107.6255 119.9002 120.197 119.9027 123.521 115.4178 121.0612 125.5678 113.0577 121.37 116.8941 121.7794 121.3265 110.6374 112.756 107.1137 109.3014 108.6693 108.2375 116.4707 118.4376 125.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 10 10 10 8 8 8 10 10 10 8 8 9 9 17 17 26 26 10 10 10 26 26 26 18 18 14 14 2 2 3 3 4 4 19 19 20 20 4 4 4 21 21 21 22 22 22 4 4 5 5 8 8 14 14 8 8 13 13 11 11 27 27 13 13 30 30 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 16 16 16 16 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 17 17 17 17 17 17 14 14 18 18 15 15 15 15 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 11 19 20 11 19 20 12 21 22 12 21 22 5 15 5 15 4 15 4 15 31 32 33 31 32 33 11 28 1 16 10 29 10 29 13 14 13 14 13 14 23 24 25 23 24 25 23 24 25 7 29 7 29 16 27 16 27 6 28 6 28 18 30 18 30 1 6 1 6 76.1999 -44.9241 -159.0243 -87.7454 151.1306 37.0304 77.1257 -157.2223 -43.4646 -119.1736 6.4784 120.2361 -165.7799 14.7288 31.6005 -147.8908 28.8558 -151.6633 179.8887 -0.6304 31.4693 -91.282 149.7548 -118.6138 118.6348 -0.3284 -0.1927 179.8203 -179.8668 0.2287 177.8967 -2.8666 -2.9517 176.2851 -171.9411 8.7999 -51.5878 129.1532 63.4847 -115.7743 63.2497 -177.0342 -58.5954 -60.9244 58.7916 177.2305 -177.6098 -57.8937 60.5451 -172.577 8.2455 7.9274 -171.2501 -179.0057 0.8888 0.2978 -179.8077 179.2058 -0.8079 -0.0646 179.9218 -0.268 179.7892 179.8372 -0.1056 -179.904 -0.0012 0.0391 179.9419 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00188 0.00217 0.00493 0.00731 0.00889 0.01057 0.01098 0.01417 0.01487 0.01591 0.01816 0.02030 0.02494 0.02698 0.02862 0.02984 0.03509 0.03862 0.04229 0.04304 0.04374 0.04483 0.04594 0.05018 0.05386 0.06076 0.06178 0.06397 0.08433 0.09346 0.10977 0.11054 0.11904 0.12223 0.12472 0.12679 0.12886 0.13077 0.13315 0.13744 0.14921 0.14973 0.16275 0.17183 0.18044 0.18408 0.18839 0.18947 0.20269 0.20585 0.20866 0.21069 0.22172 0.23265 0.24381 0.24823 0.25548 0.26713 0.29150 0.29593 0.30640 0.32163 0.33413 0.33461 0.33509 0.33720 0.33805 0.33911 0.34282 0.34493 0.34554 0.34826 0.35423 0.35670 0.35979 0.36109 0.36477 0.37205 0.38122 0.38796 0.41310 0.42372 0.43083 0.44556 0.47112 0.49426 0.50320 0.55054 0.58382 0.60254 0.71471 0.83123 Angle between quadratic step and forces= 75.46 degrees. 1 2 0.00077699 0.00000044 0.00000024 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 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 3.34891 2.40459 2.41613 2.77066 2.80533 2.56739 2.53556 2.76838 1.92279 2.54284 2.48679 2.55473 2.86794 2.06232 2.06146 2.88145 2.05339 2.06637 2.70059 2.64327 2.62774 2.06058 2.06612 2.06439 2.62055 2.04976 2.04706 2.02999 2.63134 2.04335 2.06014 2.05895 2.05771 1.99531 2.11382 2.13756 2.20896 1.95044 2.01741 2.04464 2.07156 2.07295 2.13859 2.02301 1.86796 1.90950 1.89296 1.91634 1.84519 2.00342 1.89720 1.85639 1.94636 1.90200 1.85023 2.11584 2.06570 2.10161 2.07844 2.15491 2.04977 1.95762 1.89696 1.94496 1.89020 1.89331 1.87842 2.09265 2.09783 2.09270 2.15585 2.01442 2.11292 2.19157 1.97323 2.11831 2.04019 2.12545 2.11755 1.93099 1.96796 1.86949 1.90767 1.89664 1.88910 2.03280 2.06713 2.18326 1.32994 -0.78407 -2.77550 -1.53145 2.63773 0.64630 1.34610 -2.74405 -0.75860 -2.07997 0.11307 2.09852 -2.89341 0.25707 0.55153 -2.58118 0.50363 -2.64702 3.13965 -0.01100 0.54924 -1.59317 2.61371 -2.07020 2.07057 -0.00573 -0.00336 3.13846 -3.13927 0.00399 3.10488 -0.05003 -0.05152 3.07675 -3.00094 0.15359 -0.90038 2.25415 1.10802 -2.02064 1.10392 -3.08983 -1.02268 -1.06333 1.02611 3.09325 -3.09988 -1.01044 1.05671 -3.01204 0.14391 0.13836 -2.98888 -3.12424 0.01551 0.00520 -3.13824 3.12773 -0.01410 -0.00113 3.14023 -0.00468 3.13791 3.13875 -0.00184 -3.13992 -0.00002 0.00068 3.14058 -0.00000 0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00006 0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00006 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00002 -0.00001 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 0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 -0.00001 -0.00000 -0.00023 0.00024 0.00013 0.00002 0.00005 -0.00007 0.00006 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00013 0.00008 0.00001 0.00002 0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00017 0.00001 0.00002 0.00002 0.00003 -0.00007 0.00011 0.00016 -0.00029 -0.00031 -0.00039 0.00006 0.00000 -0.00004 0.00004 -0.00018 0.00002 0.00007 0.00020 0.00000 -0.00011 0.00004 0.00000 -0.00010 0.00003 0.00005 -0.00003 0.00013 -0.00006 -0.00007 0.00010 -0.00011 0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00000 0.00011 -0.00011 0.00002 -0.00004 0.00003 0.00007 -0.00004 0.00002 -0.00000 -0.00004 -0.00001 0.00008 -0.00003 -0.00005 0.00065 0.00049 0.00057 -0.00011 -0.00027 -0.00019 -0.00000 0.00006 -0.00002 0.00076 0.00083 0.00075 -0.00082 -0.00050 -0.00161 -0.00129 0.00174 0.00142 -0.00057 -0.00090 -0.00072 -0.00075 -0.00072 0.00164 0.00162 0.00164 0.00006 0.00012 0.00019 0.00011 0.00015 -0.00000 0.00023 0.00007 0.00003 0.00012 0.00009 0.00018 0.00007 0.00017 0.00061 0.00057 0.00055 0.00055 0.00051 0.00049 0.00054 0.00050 0.00048 0.00036 0.00052 0.00067 0.00084 0.00021 0.00024 0.00012 0.00015 -0.00026 -0.00032 -0.00016 -0.00023 0.00003 0.00007 -0.00000 0.00004 -0.00023 -0.00015 -0.00028 -0.00019 -0.00003 0.00005 -0.00002 -0.00001 -0.00000 -0.00023 0.00024 0.00013 0.00002 0.00005 -0.00007 0.00006 -0.00005 0.00002 0.00004 -0.00005 0.00002 0.00003 0.00013 0.00008 0.00001 0.00002 0.00003 0.00003 -0.00006 0.00001 -0.00001 -0.00001 0.00017 0.00001 0.00002 0.00002 0.00003 -0.00007 0.00011 0.00016 -0.00029 -0.00032 -0.00039 0.00006 0.00000 -0.00004 0.00004 -0.00018 0.00002 0.00007 0.00020 0.00000 -0.00011 0.00004 0.00000 -0.00010 0.00003 0.00005 -0.00003 0.00013 -0.00006 -0.00007 0.00010 -0.00011 0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00003 0.00004 -0.00001 -0.00000 0.00011 -0.00011 0.00002 -0.00004 0.00003 0.00007 -0.00004 0.00002 -0.00000 -0.00004 -0.00001 0.00008 -0.00003 -0.00005 0.00065 0.00049 0.00057 -0.00011 -0.00027 -0.00019 -0.00000 0.00006 -0.00002 0.00076 0.00083 0.00075 -0.00082 -0.00050 -0.00161 -0.00129 0.00174 0.00142 -0.00057 -0.00090 -0.00072 -0.00074 -0.00072 0.00164 0.00162 0.00164 0.00006 0.00012 0.00019 0.00011 0.00015 -0.00000 0.00023 0.00007 0.00003 0.00012 0.00009 0.00018 0.00007 0.00017 0.00061 0.00057 0.00055 0.00055 0.00051 0.00049 0.00054 0.00050 0.00048 0.00036 0.00052 0.00067 0.00084 0.00021 0.00024 0.00012 0.00015 -0.00026 -0.00032 -0.00016 -0.00023 0.00003 0.00007 -0.00000 0.00004 -0.00023 -0.00015 -0.00028 -0.00019 3.34888 2.40464 2.41611 2.77065 2.80533 2.56716 2.53579 2.76850 1.92281 2.54288 2.48672 2.55479 2.86789 2.06234 2.06150 2.88141 2.05341 2.06640 2.70072 2.64335 2.62775 2.06061 2.06615 2.06442 2.62049 2.04976 2.04705 2.02999 2.63151 2.04336 2.06016 2.05896 2.05774 1.99524 2.11392 2.13772 2.20867 1.95012 2.01701 2.04470 2.07156 2.07290 2.13863 2.02283 1.86798 1.90957 1.89316 1.91634 1.84509 2.00346 1.89720 1.85629 1.94638 1.90205 1.85020 2.11597 2.06564 2.10154 2.07854 2.15480 2.04978 1.95766 1.89689 1.94499 1.89018 1.89331 1.87842 2.09265 2.09782 2.09272 2.15582 2.01446 2.11291 2.19157 1.97334 2.11819 2.04020 2.12541 2.11757 1.93106 1.96793 1.86950 1.90767 1.89659 1.88909 2.03288 2.06710 2.18321 1.33059 -0.78358 -2.77493 -1.53156 2.63746 0.64611 1.34609 -2.74398 -0.75862 -2.07921 0.11390 2.09926 -2.89422 0.25657 0.54992 -2.58247 0.50537 -2.64561 3.13908 -0.01190 0.54852 -1.59392 2.61299 -2.06856 2.07219 -0.00409 -0.00331 3.13857 -3.13908 0.00410 3.10504 -0.05004 -0.05129 3.07682 -3.00091 0.15371 -0.90029 2.25433 1.10809 -2.02047 1.10452 -3.08926 -1.02214 -1.06278 1.02662 3.09374 -3.09934 -1.00994 1.05719 -3.01168 0.14444 0.13903 -2.98804 -3.12403 0.01575 0.00531 -3.13809 3.12747 -0.01442 -0.00129 3.14000 -0.00465 3.13799 3.13875 -0.00180 -3.14015 -0.00017 0.00040 3.14038 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000011 0.002855 0.000777 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.506428e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 512 A 494 A 494 785 512 71 71 1436.2735750314 33 33 33 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 -0.0356907858 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.592980 0.000000 8.775547 2.194537 0.000000 6.772958 4.644961 4.216410 0.000000 8.381912 4.167069 2.675775 2.352941 0.000000 2.636531 5.659906 6.432024 4.278529 5.770207 0.000000 7.692258 1.272453 1.278562 3.664680 2.899465 5.448769 0.000000 6.003599 4.804036 5.002016 1.466171 3.686570 3.811267 4.137575 0.000000 7.053083 5.971634 5.284985 1.484518 2.926950 4.589065 4.922728 2.479193 0.000000 7.267679 3.605852 2.872559 1.358605 1.341759 4.711427 2.473358 2.460497 2.493058 0.000000 4.486054 5.015468 5.610657 2.529328 4.599032 2.410580 4.588783 1.517650 3.213131 3.332874 0.000000 8.141067 7.122117 6.329389 2.535124 3.839250 5.847760 6.050815 3.212068 1.524798 3.594149 4.193758 0.000000 4.001608 5.838352 6.759263 3.805443 5.938360 2.780855 5.636655 2.514691 4.427081 4.639869 1.398756 5.162912 0.000000 3.891905 4.941090 5.462449 2.935576 4.550149 1.345611 4.515208 2.562108 3.375058 3.439390 1.390539 4.664304 2.383886 0.000000 6.852148 2.258922 2.306828 2.394236 2.405001 4.479369 1.351906 2.813448 3.721843 1.429088 3.324354 4.877143 4.461703 3.381634 0.000000 2.725742 6.468691 7.585681 4.937854 6.944455 2.403636 6.425636 3.793258 5.432695 5.670417 2.411099 6.277644 1.386735 2.731078 5.358750 0.000000 9.451052 5.524564 3.868459 2.976462 1.464962 6.831723 4.259474 4.362370 3.036432 2.507660 5.477982 3.396780 6.779517 5.569766 3.753340 7.879667 0.000000 1.772165 6.331209 7.371484 5.051286 6.794177 1.315950 6.276581 4.231591 5.424482 5.622108 2.714029 6.501641 2.368301 2.271213 5.294137 1.392447 7.822870 0.000000 6.441749 5.831460 5.929453 2.068257 4.345777 4.446166 5.140733 1.091332 2.581908 3.279723 2.131446 2.790781 2.731479 3.294009 3.835301 4.061109 4.712054 4.697514 0.000000 6.447644 4.268972 4.698660 2.098221 3.874145 4.405236 3.753325 1.090880 3.382565 2.627735 2.148204 3.996143 2.831507 3.236975 2.583594 4.129242 4.630122 4.706363 1.739599 0.000000 7.495810 6.023732 5.034037 2.102128 2.549134 4.950316 4.890473 3.364232 1.086610 2.567967 3.977985 2.172828 5.281040 3.814286 3.867137 6.176310 2.580963 5.960867 3.630147 4.182922 0.000000 6.178072 6.330689 5.921697 2.077049 3.784777 3.832318 5.407437 2.567884 1.093475 3.160099 2.778328 2.145942 3.891546 2.777110 4.146091 4.720017 4.072388 4.624320 2.633801 3.626572 1.741216 0.000000 9.055856 7.128733 6.102066 2.856079 3.591906 6.679482 5.995018 3.710906 2.183685 3.622586 4.914838 1.090413 5.925253 5.424360 4.962899 7.120539 2.813182 7.375000 3.360500 4.275362 2.549586 3.070458 0.000000 8.452840 8.034086 7.161845 3.451758 4.576252 6.249015 6.941656 4.128667 2.142133 4.468552 4.888285 1.093343 5.809796 5.191552 5.780129 6.795615 4.009916 6.921364 3.673251 5.001845 2.485795 2.445302 1.770056 0.000000 7.944048 7.354000 6.830868 2.811883 4.544059 5.846273 6.393357 2.968093 2.176246 4.041113 3.956155 1.092429 4.677808 4.702588 5.150258 5.848313 4.235881 6.289008 2.214190 3.697147 3.082840 2.503189 1.771299 1.764118 0.000000 8.785687 3.682968 1.838573 3.210999 1.017497 6.218025 2.436244 4.413256 3.911635 1.961502 5.227932 4.854339 6.542556 5.083318 2.459168 7.484539 2.114006 7.267356 5.174744 4.434964 3.478192 4.703393 4.558674 5.582443 5.538885 0.000000 4.869430 6.256262 7.186227 4.150024 6.347504 3.865526 6.069673 2.710169 4.822621 5.051039 2.158539 5.286194 1.084684 3.376208 4.908129 2.144602 7.067528 3.361799 2.622299 2.793133 5.783138 4.420204 5.970123 5.992739 4.615968 6.977637 0.000000 4.693410 4.668102 4.818553 2.603945 3.770216 2.058008 4.053639 2.806846 2.931936 2.857527 2.159029 4.391472 3.381583 1.083255 2.987598 3.813306 4.820348 3.229991 3.619383 3.513526 3.088457 2.497977 5.060206 4.881248 4.678845 4.275279 4.296365 0.000000 6.007777 2.389036 3.212160 2.652501 3.375484 3.816830 2.029578 2.500658 4.011128 2.189647 2.657391 5.172829 3.611834 2.828976 1.074226 4.437977 4.664788 4.456100 3.569735 2.179124 4.355813 4.201179 5.424599 6.076789 5.260160 3.524093 4.084708 2.769696 0.000000 2.869599 7.279341 8.533145 5.914262 7.967169 3.369272 7.337884 4.674311 6.404917 6.673460 3.403716 7.130967 2.161394 3.811607 6.312640 1.081295 8.878865 2.161879 4.811566 4.905611 7.195881 5.683814 7.978372 7.630111 6.594042 8.503038 2.497035 4.893130 5.346747 0.000000 9.600508 5.803524 4.370454 2.857353 2.111965 7.043736 4.593787 4.054432 2.996053 2.709492 5.364626 2.957923 6.554516 5.722552 3.953674 7.765533 1.090181 7.899395 4.211014 4.240144 2.903936 4.087958 2.171269 3.715271 3.626619 2.831568 6.680562 5.142779 4.750341 8.703050 0.000000 9.431212 6.303043 4.685327 3.254933 2.137296 6.821208 5.036203 4.685792 2.799609 3.071232 5.663457 3.094741 6.983593 5.622519 4.416062 8.010619 1.089548 7.861394 4.938107 5.170432 2.090819 3.754121 2.633619 3.429975 4.099081 2.853962 7.342014 4.815304 5.251608 9.025672 1.777874 0.000000 10.373191 5.770319 3.844964 3.984204 2.066549 7.745954 4.529865 5.336519 4.120213 3.295882 6.458172 4.416350 7.760483 6.509216 4.331997 8.855191 1.088891 8.769332 5.721604 5.480698 3.587147 5.142943 3.715539 4.970980 5.248250 2.228260 8.036875 5.713911 5.334054 9.856993 1.770358 1.765044 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1339,.5806,-.8435;-1.6798,3.5746,.6608;-3.3892,2.602,-.3128;-1.3477,-1.0416,.2659;-3.2247,-.0353,-.7344;2.5326,.1994,-1.0415;-2.2339,2.5141,.2279;-.2696,-.9788,1.2576;-1.32,-2.2531,-.5915;-2.0722,.0622,-.0542;1.1,-.5995,.725;-1.8374,-3.5218,.0776;2.2076,-.6843,1.5751;1.3211,-.1519,-.5728;-1.572,1.3409,.3421;3.4636,-.3222,1.1122;-4.1531,-1.1684,-.7204;3.5476,.1102,-.2087;-.2002,-1.9662,1.7172;-.5551,-.2982,2.0609;-1.8567,-2.0407,-1.5121;-.2757,-2.4033,-.879;-2.8906,-3.4436,.3489;-1.7234,-4.3567,-.6191;-1.265,-3.7609,.9768;-3.6467,.8767,-.8939;2.0866,-1.0309,2.5958;.5056,-.0649,-1.2806;-.5895,1.4513,.7622;4.3397,-.3726,1.744;-4.1356,-1.6675,.2487;-3.9425,-1.8955,-1.5039;-5.1514,-.7668,-.8875; 0.5382083 0.2017262 0.1629687 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= 494 RedAO= T EigKep= 1.07D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.05890450441 -1258.05890450 1 1.253649356469e+03 -5.824399036680e+03 1.876443311723e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246190535 LenY= 4245927879 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10213 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.00D-14 1.00D-09 XBig12= 2.66D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.00D-14 1.00D-09 XBig12= 6.25D+01 1.65D+00. 99 vectors produced by pass 2 Test12= 3.00D-14 1.00D-09 XBig12= 7.10D-01 7.69D-02. 99 vectors produced by pass 3 Test12= 3.00D-14 1.00D-09 XBig12= 3.03D-03 5.85D-03. 99 vectors produced by pass 4 Test12= 3.00D-14 1.00D-09 XBig12= 9.49D-06 2.97D-04. 88 vectors produced by pass 5 Test12= 3.00D-14 1.00D-09 XBig12= 2.00D-08 1.17D-05. 39 vectors produced by pass 6 Test12= 3.00D-14 1.00D-09 XBig12= 3.13D-11 4.67D-07. 3 vectors produced by pass 7 Test12= 3.00D-14 1.00D-09 XBig12= 4.23D-14 2.03D-08. 1 vectors produced by pass 8 Test12= 3.00D-14 1.00D-09 XBig12= 6.13D-17 1.24D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 626 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.221 2.092 300.774 16.430 -5.254 226.290 321.958 3.433 308.508 21.251 -8.564 249.685 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48451.300S Thu Nov 2 13:42:53 2023 -101.56012 -19.13481 -19.12911 -14.52841 -14.36722 -14.35195 -14.33446 -10.29314 -10.27509 -10.22179 -10.22170 -10.21150 -10.21049 -10.20360 -10.20187 -10.20126 -10.19841 -10.15861 -9.47492 -7.23924 -7.22998 -7.22943 -1.19094 -1.01657 -1.00519 -0.97978 -0.93444 -0.86411 -0.83919 -0.83138 -0.77987 -0.77246 -0.73189 -0.70445 -0.66791 -0.65486 -0.62643 -0.61479 -0.58425 -0.54922 -0.54219 -0.52937 -0.51588 -0.51502 -0.50364 -0.48809 -0.47667 -0.46827 -0.46344 -0.45091 -0.44640 -0.43686 -0.42921 -0.41889 -0.40884 -0.40280 -0.39474 -0.38806 -0.37236 -0.36157 -0.35236 -0.34348 -0.32764 -0.31833 -0.30613 -0.30330 -0.29225 -0.28305 -0.26442 -0.26050 -0.23806 -0.07570 -0.04948 -0.03272 0.00206 0.00656 0.01347 0.01694 0.02265 0.02768 0.03496 0.03924 0.04313 0.04529 0.05216 0.05904 0.06153 0.06587 0.07185 0.07479 0.08220 0.08461 0.09103 0.09389 0.09579 0.09705 0.10132 0.10388 0.10854 0.11150 0.11505 0.12273 0.12630 0.13048 0.13649 0.13917 0.14017 0.14540 0.14794 0.14850 0.15538 0.15722 0.15812 0.16337 0.16974 0.17349 0.17740 0.17949 0.18414 0.18791 0.18842 0.19536 0.19604 0.19900 0.20421 0.20728 0.21480 0.21621 0.21884 0.22322 0.22668 0.22919 0.23390 0.23510 0.23914 0.24190 0.24331 0.24796 0.24888 0.25271 0.25729 0.26073 0.26430 0.26762 0.27507 0.27664 0.28186 0.28373 0.28627 0.29059 0.29126 0.29923 0.30695 0.30929 0.31304 0.31410 0.31701 0.32313 0.32628 0.33643 0.34029 0.34141 0.34453 0.35136 0.35963 0.36381 0.36933 0.37203 0.37830 0.38121 0.38968 0.39838 0.40360 0.41016 0.43101 0.43605 0.44379 0.45109 0.46339 0.46698 0.47178 0.48636 0.48997 0.49149 0.49832 0.51262 0.51358 0.53097 0.53495 0.53868 0.56169 0.56496 0.57084 0.57856 0.58666 0.59098 0.59506 0.59642 0.60720 0.62205 0.62803 0.63323 0.63754 0.65404 0.66315 0.66332 0.66921 0.67100 0.68150 0.69123 0.69455 0.69589 0.70407 0.70938 0.71528 0.72244 0.72903 0.73822 0.74936 0.75538 0.76285 0.77542 0.77900 0.78512 0.79323 0.81349 0.81639 0.82913 0.84203 0.85204 0.85332 0.86413 0.86821 0.86982 0.87653 0.88878 0.89464 0.90521 0.90780 0.91975 0.92826 0.93775 0.94207 0.94887 0.95597 0.96112 0.97405 0.98585 0.98677 1.00078 1.01102 1.01800 1.02759 1.03802 1.05639 1.06009 1.06791 1.07877 1.08381 1.10109 1.10619 1.12518 1.14046 1.15664 1.16251 1.16681 1.17134 1.19743 1.21386 1.22835 1.24787 1.25500 1.25719 1.26445 1.27160 1.30278 1.30791 1.33690 1.35223 1.35948 1.37452 1.39588 1.41059 1.43239 1.46092 1.46960 1.47504 1.48827 1.49672 1.50279 1.51732 1.52739 1.53859 1.54351 1.56180 1.56551 1.57230 1.58191 1.59304 1.59864 1.61296 1.61853 1.62171 1.63355 1.64685 1.64853 1.65634 1.67610 1.68139 1.68931 1.69758 1.71304 1.72102 1.72808 1.74205 1.75402 1.77159 1.77738 1.78401 1.79413 1.79852 1.80201 1.81787 1.82042 1.84835 1.86628 1.87392 1.88865 1.89298 1.90264 1.92933 1.93940 1.95497 1.97711 1.98325 2.00988 2.01867 2.03597 2.05803 2.05904 2.07421 2.08727 2.09627 2.11726 2.12379 2.14164 2.14582 2.17768 2.19049 2.19784 2.20634 2.21802 2.23889 2.24938 2.26029 2.28596 2.29633 2.30626 2.31635 2.35030 2.37866 2.38827 2.39245 2.40860 2.43412 2.43922 2.46090 2.46980 2.49135 2.50458 2.50806 2.52266 2.53558 2.54856 2.55274 2.56274 2.56651 2.58021 2.59012 2.61158 2.61585 2.63711 2.64078 2.65985 2.66501 2.67460 2.68380 2.70368 2.70754 2.72573 2.73891 2.74562 2.75310 2.76149 2.78408 2.79006 2.79614 2.80119 2.81551 2.82584 2.83218 2.83986 2.85718 2.86673 2.87729 2.88939 2.91355 2.91661 2.92904 2.94392 2.95981 2.96448 2.97009 2.97996 3.01120 3.03974 3.04283 3.06687 3.08044 3.10995 3.15020 3.16713 3.21296 3.24412 3.28942 3.30243 3.30951 3.33519 3.35631 3.42062 3.46661 3.48733 3.51279 3.52611 3.59733 3.60471 3.64897 3.68554 3.68940 3.72303 3.74130 3.78000 3.79459 3.80437 3.82351 3.84036 3.84794 3.85388 3.88095 3.94692 3.95026 3.99719 4.04267 4.07454 4.12283 4.23326 4.27255 4.41248 4.47427 4.48642 4.65599 4.84051 4.87052 4.95009 4.99804 5.02803 5.11785 5.17551 5.21530 5.21692 5.77028 6.15238 9.77707 23.65365 23.81978 23.88648 23.88724 23.93833 23.94567 23.98386 23.98918 24.00199 24.06678 24.13281 25.82754 26.04383 26.57013 35.39907 35.54498 35.65885 35.66906 49.91511 49.98690 215.76932 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 Cl O O N N N N 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 0.416069 -0.245608 -0.330198 0.295764 -0.261406 -0.009050 -0.173720 -1.435618 -0.218128 0.075809 1.335027 -0.493328 -0.208727 -0.618308 -0.204265 -0.165898 -0.334059 -0.459893 0.235131 0.250961 0.191026 0.197254 0.159898 0.166971 0.159781 0.352301 0.180914 0.187697 0.203758 0.193183 0.186936 0.185876 0.183850 -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 Cl O O N N N N C C C C C C C C C C C 0.416069 -0.245608 -0.330198 0.295764 0.090895 -0.009050 -0.173720 -0.949525 0.170152 0.075809 1.335027 -0.006678 -0.027813 -0.430611 -0.000507 0.027285 0.222603 -0.459893 0.00000 -5.20127486e-01 -6.42417213e+00 1.33071432e+00 3.12221124e+02 2.09157409e+00 3.00773588e+02 1.64304609e+01 -5.25385264e+00 2.26289886e+02 -9.6433 -5.7827 -0.0016 0.0012 0.0015 6.3042 23.1411 42.0019 47.7366 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0835 41.8993 47.7039 73.1343 87.9213 116.0251 119.8586 127.1771 175.7034 198.7462 204.9420 224.3387 235.7793 249.8207 279.4284 314.7878 334.6174 346.5314 380.8567 401.8809 425.2757 428.4919 466.7350 505.1587 536.1130 640.6852 649.9233 675.4039 701.6962 709.8268 733.0167 740.9989 746.6306 761.2775 806.1421 819.8183 833.3245 834.8112 904.7885 956.6617 996.4392 1004.4444 1009.8276 1039.9109 1052.6063 1098.7393 1106.8189 1123.1140 1143.4113 1149.2384 1162.8745 1178.8161 1213.1051 1225.6436 1237.2729 1285.4802 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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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7961,-.7992,-1.7018;-.5879,3.8111,1.0205;-2.6364,3.3874,.3572;-1.5985,-.6957,.5277;-3.2708,.8307,-.1127;2.1948,-.4609,-1.4374;-1.4749,2.9636,.6828;-.393,-.9801,1.3121;-2.0473,-1.8191,-.3328;-2.0378,.5779,.3524;.9179,-.9496,.548;-2.7704,-2.9404,.4053;2.0872,-1.3756,1.1865;1.0305,-.5029,-.764;-1.1485,1.6518,.6658;3.2977,-1.3354,.5111;-4.4568,-.0126,.0553;3.2723,-.8655,-.7995;-.519,-1.9751,1.7424;-.3424,-.2956,2.16;-2.653,-1.4184,-1.1411;-1.1475,-2.2254,-.803;-3.701,-2.6,.8605;-3.0076,-3.7337,-.3087;-2.1418,-3.3749,1.1859;-3.4487,1.8299,-.1856;2.0503,-1.7358,2.209;.1625,-.1608,-1.3144;-.117,1.4718,.9054;4.2203,-1.6541,.9763;-4.4129,-.5535,1.0008;-4.5877,-.7231,-.7603;-5.321,.6496,.0724; oldchk=/home/apulgar/almacen/pesticidas/G4/Nitenpyram/gaussian/water/CONF32/opt #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 Nitenpyram CONF32 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 35 16 16 14 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 2 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 14.2400000 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 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 512 A 494 A 494 785 512 71 71 1436.2735750314 33 33 33 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 -0.0356907858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.592980 0.000000 8.775547 2.194537 0.000000 6.772958 4.644961 4.216410 0.000000 8.381912 4.167069 2.675775 2.352941 0.000000 2.636531 5.659906 6.432024 4.278529 5.770207 0.000000 7.692258 1.272453 1.278562 3.664680 2.899465 5.448769 0.000000 6.003599 4.804036 5.002016 1.466171 3.686570 3.811267 4.137575 0.000000 7.053083 5.971634 5.284985 1.484518 2.926950 4.589065 4.922728 2.479193 0.000000 7.267679 3.605852 2.872559 1.358605 1.341759 4.711427 2.473358 2.460497 2.493058 0.000000 4.486054 5.015468 5.610657 2.529328 4.599032 2.410580 4.588783 1.517650 3.213131 3.332874 0.000000 8.141067 7.122117 6.329389 2.535124 3.839250 5.847760 6.050815 3.212068 1.524798 3.594149 4.193758 0.000000 4.001608 5.838352 6.759263 3.805443 5.938360 2.780855 5.636655 2.514691 4.427081 4.639869 1.398756 5.162912 0.000000 3.891905 4.941090 5.462449 2.935576 4.550149 1.345611 4.515208 2.562108 3.375058 3.439390 1.390539 4.664304 2.383886 0.000000 6.852148 2.258922 2.306828 2.394236 2.405001 4.479369 1.351906 2.813448 3.721843 1.429088 3.324354 4.877143 4.461703 3.381634 0.000000 2.725742 6.468691 7.585681 4.937854 6.944455 2.403636 6.425636 3.793258 5.432695 5.670417 2.411099 6.277644 1.386735 2.731078 5.358750 0.000000 9.451052 5.524564 3.868459 2.976462 1.464962 6.831723 4.259474 4.362370 3.036432 2.507660 5.477982 3.396780 6.779517 5.569766 3.753340 7.879667 0.000000 1.772165 6.331209 7.371484 5.051286 6.794177 1.315950 6.276581 4.231591 5.424482 5.622108 2.714029 6.501641 2.368301 2.271213 5.294137 1.392447 7.822870 0.000000 6.441749 5.831460 5.929453 2.068257 4.345777 4.446166 5.140733 1.091332 2.581908 3.279723 2.131446 2.790781 2.731479 3.294009 3.835301 4.061109 4.712054 4.697514 0.000000 6.447644 4.268972 4.698660 2.098221 3.874145 4.405236 3.753325 1.090880 3.382565 2.627735 2.148204 3.996143 2.831507 3.236975 2.583594 4.129242 4.630122 4.706363 1.739599 0.000000 7.495810 6.023732 5.034037 2.102128 2.549134 4.950316 4.890473 3.364232 1.086610 2.567967 3.977985 2.172828 5.281040 3.814286 3.867137 6.176310 2.580963 5.960867 3.630147 4.182922 0.000000 6.178072 6.330689 5.921697 2.077049 3.784777 3.832318 5.407437 2.567884 1.093475 3.160099 2.778328 2.145942 3.891546 2.777110 4.146091 4.720017 4.072388 4.624320 2.633801 3.626572 1.741216 0.000000 9.055856 7.128733 6.102066 2.856079 3.591906 6.679482 5.995018 3.710906 2.183685 3.622586 4.914838 1.090413 5.925253 5.424360 4.962899 7.120539 2.813182 7.375000 3.360500 4.275362 2.549586 3.070458 0.000000 8.452840 8.034086 7.161845 3.451758 4.576252 6.249015 6.941656 4.128667 2.142133 4.468552 4.888285 1.093343 5.809796 5.191552 5.780129 6.795615 4.009916 6.921364 3.673251 5.001845 2.485795 2.445302 1.770056 0.000000 7.944048 7.354000 6.830868 2.811883 4.544059 5.846273 6.393357 2.968093 2.176246 4.041113 3.956155 1.092429 4.677808 4.702588 5.150258 5.848313 4.235881 6.289008 2.214190 3.697147 3.082840 2.503189 1.771299 1.764118 0.000000 8.785687 3.682968 1.838573 3.210999 1.017497 6.218025 2.436244 4.413256 3.911635 1.961502 5.227932 4.854339 6.542556 5.083318 2.459168 7.484539 2.114006 7.267356 5.174744 4.434964 3.478192 4.703393 4.558674 5.582443 5.538885 0.000000 4.869430 6.256262 7.186227 4.150024 6.347504 3.865526 6.069673 2.710169 4.822621 5.051039 2.158539 5.286194 1.084684 3.376208 4.908129 2.144602 7.067528 3.361799 2.622299 2.793133 5.783138 4.420204 5.970123 5.992739 4.615968 6.977637 0.000000 4.693410 4.668102 4.818553 2.603945 3.770216 2.058008 4.053639 2.806846 2.931936 2.857527 2.159029 4.391472 3.381583 1.083255 2.987598 3.813306 4.820348 3.229991 3.619383 3.513526 3.088457 2.497977 5.060206 4.881248 4.678845 4.275279 4.296365 0.000000 6.007777 2.389036 3.212160 2.652501 3.375484 3.816830 2.029578 2.500658 4.011128 2.189647 2.657391 5.172829 3.611834 2.828976 1.074226 4.437977 4.664788 4.456100 3.569735 2.179124 4.355813 4.201179 5.424599 6.076789 5.260160 3.524093 4.084708 2.769696 0.000000 2.869599 7.279341 8.533145 5.914262 7.967169 3.369272 7.337884 4.674311 6.404917 6.673460 3.403716 7.130967 2.161394 3.811607 6.312640 1.081295 8.878865 2.161879 4.811566 4.905611 7.195881 5.683814 7.978372 7.630111 6.594042 8.503038 2.497035 4.893130 5.346747 0.000000 9.600508 5.803524 4.370454 2.857353 2.111965 7.043736 4.593787 4.054432 2.996053 2.709492 5.364626 2.957923 6.554516 5.722552 3.953674 7.765533 1.090181 7.899395 4.211014 4.240144 2.903936 4.087958 2.171269 3.715271 3.626619 2.831568 6.680562 5.142779 4.750341 8.703050 0.000000 9.431212 6.303043 4.685327 3.254933 2.137296 6.821208 5.036203 4.685792 2.799609 3.071232 5.663457 3.094741 6.983593 5.622519 4.416062 8.010619 1.089548 7.861394 4.938107 5.170432 2.090819 3.754121 2.633619 3.429975 4.099081 2.853962 7.342014 4.815304 5.251608 9.025672 1.777874 0.000000 10.373191 5.770319 3.844964 3.984204 2.066549 7.745954 4.529865 5.336519 4.120213 3.295882 6.458172 4.416350 7.760483 6.509216 4.331997 8.855191 1.088891 8.769332 5.721604 5.480698 3.587147 5.142943 3.715539 4.970980 5.248250 2.228260 8.036875 5.713911 5.334054 9.856993 1.770358 1.765044 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1339,.5806,-.8435;-1.6798,3.5746,.6608;-3.3892,2.602,-.3128;-1.3477,-1.0416,.2659;-3.2247,-.0353,-.7344;2.5326,.1994,-1.0415;-2.2339,2.5141,.2279;-.2696,-.9788,1.2576;-1.32,-2.2531,-.5915;-2.0722,.0622,-.0542;1.1,-.5995,.725;-1.8374,-3.5218,.0776;2.2076,-.6843,1.5751;1.3211,-.1519,-.5728;-1.572,1.3409,.3421;3.4636,-.3222,1.1122;-4.1531,-1.1684,-.7204;3.5476,.1102,-.2087;-.2002,-1.9662,1.7172;-.5551,-.2982,2.0609;-1.8567,-2.0407,-1.5121;-.2757,-2.4033,-.879;-2.8906,-3.4436,.3489;-1.7234,-4.3567,-.6191;-1.265,-3.7609,.9768;-3.6467,.8767,-.8939;2.0866,-1.0309,2.5958;.5056,-.0649,-1.2806;-.5895,1.4513,.7622;4.3397,-.3726,1.744;-4.1356,-1.6675,.2487;-3.9425,-1.8955,-1.5039;-5.1514,-.7668,-.8875; 0.5382083 0.2017262 0.1629687 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= 494 RedAO= T EigKep= 1.07D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.05890450435 -1258.05890450446 -0.000000000106 -1258.05890450 2 1.253649357730e+03 -5.824399037477e+03 1.876443311259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246190535 LenY= 4245927879 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. PT840.800S Thu Nov 2 13:43:31 2023 -101.56012 -19.13481 -19.12911 -14.52841 -14.36722 -14.35195 -14.33446 -10.29314 -10.27509 -10.22179 -10.22170 -10.21150 -10.21049 -10.20360 -10.20187 -10.20126 -10.19841 -10.15861 -9.47492 -7.23924 -7.22998 -7.22943 -1.19094 -1.01657 -1.00519 -0.97978 -0.93444 -0.86411 -0.83919 -0.83138 -0.77987 -0.77246 -0.73189 -0.70445 -0.66791 -0.65486 -0.62643 -0.61479 -0.58425 -0.54922 -0.54219 -0.52937 -0.51588 -0.51502 -0.50364 -0.48809 -0.47667 -0.46827 -0.46344 -0.45091 -0.44640 -0.43686 -0.42921 -0.41889 -0.40884 -0.40280 -0.39474 -0.38806 -0.37236 -0.36157 -0.35236 -0.34348 -0.32764 -0.31833 -0.30613 -0.30330 -0.29225 -0.28305 -0.26442 -0.26050 -0.23806 -0.07570 -0.04948 -0.03272 0.00206 0.00656 0.01347 0.01694 0.02265 0.02768 0.03496 0.03924 0.04313 0.04529 0.05216 0.05904 0.06153 0.06587 0.07185 0.07479 0.08220 0.08461 0.09103 0.09389 0.09579 0.09705 0.10132 0.10388 0.10854 0.11150 0.11505 0.12273 0.12630 0.13048 0.13649 0.13917 0.14017 0.14540 0.14794 0.14850 0.15538 0.15722 0.15812 0.16337 0.16974 0.17349 0.17740 0.17949 0.18414 0.18791 0.18842 0.19536 0.19604 0.19900 0.20421 0.20728 0.21480 0.21621 0.21884 0.22322 0.22668 0.22919 0.23390 0.23510 0.23914 0.24190 0.24331 0.24796 0.24888 0.25271 0.25729 0.26073 0.26430 0.26762 0.27507 0.27664 0.28186 0.28373 0.28627 0.29059 0.29126 0.29923 0.30695 0.30929 0.31304 0.31410 0.31701 0.32313 0.32628 0.33643 0.34029 0.34141 0.34453 0.35136 0.35963 0.36381 0.36933 0.37203 0.37830 0.38121 0.38968 0.39838 0.40360 0.41016 0.43101 0.43605 0.44379 0.45109 0.46339 0.46698 0.47178 0.48636 0.48997 0.49149 0.49832 0.51262 0.51358 0.53097 0.53495 0.53868 0.56169 0.56496 0.57084 0.57856 0.58666 0.59098 0.59506 0.59642 0.60720 0.62205 0.62803 0.63323 0.63754 0.65404 0.66315 0.66332 0.66921 0.67100 0.68150 0.69123 0.69455 0.69589 0.70407 0.70938 0.71528 0.72244 0.72903 0.73822 0.74936 0.75538 0.76285 0.77542 0.77900 0.78512 0.79323 0.81349 0.81639 0.82913 0.84203 0.85204 0.85332 0.86413 0.86821 0.86982 0.87653 0.88878 0.89464 0.90521 0.90780 0.91975 0.92826 0.93775 0.94207 0.94887 0.95597 0.96112 0.97405 0.98585 0.98677 1.00078 1.01102 1.01800 1.02759 1.03802 1.05639 1.06009 1.06791 1.07877 1.08381 1.10109 1.10619 1.12518 1.14046 1.15664 1.16251 1.16681 1.17134 1.19743 1.21386 1.22835 1.24787 1.25500 1.25719 1.26445 1.27160 1.30278 1.30791 1.33690 1.35223 1.35948 1.37452 1.39588 1.41059 1.43239 1.46092 1.46960 1.47504 1.48827 1.49672 1.50279 1.51732 1.52739 1.53859 1.54351 1.56180 1.56551 1.57230 1.58191 1.59304 1.59864 1.61296 1.61853 1.62171 1.63355 1.64685 1.64853 1.65634 1.67610 1.68139 1.68931 1.69758 1.71304 1.72102 1.72808 1.74205 1.75402 1.77159 1.77738 1.78401 1.79413 1.79852 1.80201 1.81787 1.82042 1.84835 1.86628 1.87392 1.88865 1.89298 1.90264 1.92933 1.93940 1.95497 1.97711 1.98325 2.00988 2.01867 2.03597 2.05803 2.05904 2.07421 2.08727 2.09627 2.11726 2.12379 2.14164 2.14582 2.17768 2.19049 2.19784 2.20634 2.21802 2.23889 2.24938 2.26029 2.28596 2.29633 2.30626 2.31635 2.35030 2.37866 2.38827 2.39245 2.40860 2.43412 2.43922 2.46090 2.46980 2.49135 2.50458 2.50806 2.52266 2.53558 2.54856 2.55274 2.56274 2.56651 2.58021 2.59012 2.61158 2.61585 2.63711 2.64078 2.65985 2.66501 2.67460 2.68380 2.70368 2.70754 2.72573 2.73891 2.74562 2.75310 2.76149 2.78408 2.79006 2.79614 2.80119 2.81551 2.82584 2.83218 2.83986 2.85718 2.86673 2.87729 2.88939 2.91355 2.91661 2.92904 2.94392 2.95981 2.96448 2.97009 2.97996 3.01120 3.03974 3.04283 3.06687 3.08044 3.10995 3.15020 3.16713 3.21296 3.24412 3.28942 3.30243 3.30951 3.33519 3.35631 3.42062 3.46661 3.48733 3.51279 3.52611 3.59733 3.60471 3.64897 3.68554 3.68940 3.72303 3.74130 3.78000 3.79459 3.80437 3.82351 3.84036 3.84794 3.85388 3.88095 3.94692 3.95026 3.99719 4.04267 4.07454 4.12283 4.23326 4.27255 4.41248 4.47427 4.48642 4.65599 4.84051 4.87052 4.95009 4.99804 5.02803 5.11785 5.17551 5.21530 5.21692 5.77028 6.15238 9.77707 23.65365 23.81978 23.88648 23.88724 23.93833 23.94567 23.98386 23.98918 24.00199 24.06678 24.13281 25.82754 26.04383 26.57013 35.39907 35.54498 35.65885 35.66906 49.91511 49.98690 215.76932 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 Cl O O N N N N 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 0.416069 -0.245608 -0.330199 0.295764 -0.261406 -0.009050 -0.173720 -1.435617 -0.218128 0.075810 1.335027 -0.493328 -0.208727 -0.618308 -0.204265 -0.165898 -0.334059 -0.459893 0.235131 0.250961 0.191026 0.197254 0.159898 0.166971 0.159781 0.352301 0.180914 0.187697 0.203758 0.193183 0.186936 0.185876 0.183850 0.00000 -1.3220 -16.3286 3.3823 16.7276 -124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292 2.1560 -19.2527 17.0967 28.8792 18.1909 -3.6292 -89.4057 -163.3917 19.8435 67.7210 -107.6302 28.0618 -5.3309 -14.9045 -18.5170 -3.7926 -5851.4387 -2583.5386 -562.7061 256.3705 230.2468 345.6265 -49.4922 54.4177 -14.5268 -1551.4049 -1048.6271 -448.4757 11.3400 32.3124 -6.2431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2023-11-02T00:00:00.000 0 Wavefunction Nitenpyram CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.0589045 RMSD=7.799e-09 Dipole=-2.0198981,-6.1186526,1.3391935 Quadrupole=15.8986404,-23.3910215,7.492381,11.9777152,12.4285905,-10.4761429 PG=C01 [X(C11H15Cl1N4O2)] 0 4.7961118233 -0.7991786869 -1.7018093598 0 -0.5878912736 3.8111257034 1.0204973879 0 -2.6364427584 3.387428573 0.3572389919 0 -1.5985458099 -0.6956872375 0.5276755626 0 -3.2707574911 0.8307492149 -0.1126597367 0 2.1947795359 -0.4609000185 -1.4373619394 0 -1.4749225847 2.9636213708 0.682785126 0 -0.3929752916 -0.9800873397 1.3121338629 0 -2.0472523494 -1.8190812775 -0.3328145347 0 -2.037834741 0.577937041 0.3524249853 0 0.917925887 -0.9495673096 0.5480212239 0 -2.7704305408 -2.9403603202 0.4052620251 0 2.0872338002 -1.3756358308 1.1865371723 0 1.0305256531 -0.5028832151 -0.7639973632 0 -1.1485348111 1.6518154468 0.6658331138 0 3.2976640569 -1.3354166915 0.5110558299 0 -4.4567917201 -0.012591986 0.0553046172 0 3.2723258864 -0.8654878226 -0.7994529159 0 -0.5190429241 -1.9750689739 1.7423946164 0 -0.3424284368 -0.2956118692 2.1600477974 0 -2.6529992587 -1.4184356518 -1.1410682968 0 -1.1475244148 -2.2253565745 -0.8030469279 0 -3.7009737936 -2.5999538116 0.860469077 0 -3.0076141245 -3.7337237502 -0.3086823202 0 -2.1418002895 -3.3749252493 1.1858883693 0 -3.4487237728 1.8299032529 -0.1855915491 0 2.0502873407 -1.7357872839 2.2090167809 0 0.1624829609 -0.1608245146 -1.3143963127 0 -0.1169629414 1.4717919247 0.9054440153 0 4.220282201 -1.6540659597 0.9762842244 0 -4.4128661979 -0.5535122136 1.0008049493 0 -4.5876801433 -0.7230505897 -0.7603123934 0 -5.3210172186 0.6496060238 0.0724001876 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7961,-.7992,-1.7018;-.5879,3.8111,1.0205;-2.6364,3.3874,.3572;-1.5985,-.6957,.5277;-3.2708,.8307,-.1127;2.1948,-.4609,-1.4374;-1.4749,2.9636,.6828;-.393,-.9801,1.3121;-2.0473,-1.8191,-.3328;-2.0378,.5779,.3524;.9179,-.9496,.548;-2.7704,-2.9404,.4053;2.0872,-1.3756,1.1865;1.0305,-.5029,-.764;-1.1485,1.6518,.6658;3.2977,-1.3354,.5111;-4.4568,-.0126,.0553;3.2723,-.8655,-.7995;-.519,-1.9751,1.7424;-.3424,-.2956,2.16;-2.653,-1.4184,-1.1411;-1.1475,-2.2254,-.803;-3.701,-2.6,.8605;-3.0076,-3.7337,-.3087;-2.1418,-3.3749,1.1859;-3.4487,1.8299,-.1856;2.0503,-1.7358,2.209;.1625,-.1608,-1.3144;-.117,1.4718,.9054;4.2203,-1.6541,.9763;-4.4129,-.5535,1.0008;-4.5877,-.7231,-.7603;-5.321,.6496,.0724; oldchk=/home/apulgar/almacen/pesticidas/G4/Nitenpyram/gaussian/water/CONF32/opt #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 Nitenpyram CONF32 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 35 16 16 14 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 2 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 14.2400000 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 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 512 A 494 A 494 785 512 71 71 1436.2735750314 33 33 33 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 -0.0356907858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.592980 0.000000 8.775547 2.194537 0.000000 6.772958 4.644961 4.216410 0.000000 8.381912 4.167069 2.675775 2.352941 0.000000 2.636531 5.659906 6.432024 4.278529 5.770207 0.000000 7.692258 1.272453 1.278562 3.664680 2.899465 5.448769 0.000000 6.003599 4.804036 5.002016 1.466171 3.686570 3.811267 4.137575 0.000000 7.053083 5.971634 5.284985 1.484518 2.926950 4.589065 4.922728 2.479193 0.000000 7.267679 3.605852 2.872559 1.358605 1.341759 4.711427 2.473358 2.460497 2.493058 0.000000 4.486054 5.015468 5.610657 2.529328 4.599032 2.410580 4.588783 1.517650 3.213131 3.332874 0.000000 8.141067 7.122117 6.329389 2.535124 3.839250 5.847760 6.050815 3.212068 1.524798 3.594149 4.193758 0.000000 4.001608 5.838352 6.759263 3.805443 5.938360 2.780855 5.636655 2.514691 4.427081 4.639869 1.398756 5.162912 0.000000 3.891905 4.941090 5.462449 2.935576 4.550149 1.345611 4.515208 2.562108 3.375058 3.439390 1.390539 4.664304 2.383886 0.000000 6.852148 2.258922 2.306828 2.394236 2.405001 4.479369 1.351906 2.813448 3.721843 1.429088 3.324354 4.877143 4.461703 3.381634 0.000000 2.725742 6.468691 7.585681 4.937854 6.944455 2.403636 6.425636 3.793258 5.432695 5.670417 2.411099 6.277644 1.386735 2.731078 5.358750 0.000000 9.451052 5.524564 3.868459 2.976462 1.464962 6.831723 4.259474 4.362370 3.036432 2.507660 5.477982 3.396780 6.779517 5.569766 3.753340 7.879667 0.000000 1.772165 6.331209 7.371484 5.051286 6.794177 1.315950 6.276581 4.231591 5.424482 5.622108 2.714029 6.501641 2.368301 2.271213 5.294137 1.392447 7.822870 0.000000 6.441749 5.831460 5.929453 2.068257 4.345777 4.446166 5.140733 1.091332 2.581908 3.279723 2.131446 2.790781 2.731479 3.294009 3.835301 4.061109 4.712054 4.697514 0.000000 6.447644 4.268972 4.698660 2.098221 3.874145 4.405236 3.753325 1.090880 3.382565 2.627735 2.148204 3.996143 2.831507 3.236975 2.583594 4.129242 4.630122 4.706363 1.739599 0.000000 7.495810 6.023732 5.034037 2.102128 2.549134 4.950316 4.890473 3.364232 1.086610 2.567967 3.977985 2.172828 5.281040 3.814286 3.867137 6.176310 2.580963 5.960867 3.630147 4.182922 0.000000 6.178072 6.330689 5.921697 2.077049 3.784777 3.832318 5.407437 2.567884 1.093475 3.160099 2.778328 2.145942 3.891546 2.777110 4.146091 4.720017 4.072388 4.624320 2.633801 3.626572 1.741216 0.000000 9.055856 7.128733 6.102066 2.856079 3.591906 6.679482 5.995018 3.710906 2.183685 3.622586 4.914838 1.090413 5.925253 5.424360 4.962899 7.120539 2.813182 7.375000 3.360500 4.275362 2.549586 3.070458 0.000000 8.452840 8.034086 7.161845 3.451758 4.576252 6.249015 6.941656 4.128667 2.142133 4.468552 4.888285 1.093343 5.809796 5.191552 5.780129 6.795615 4.009916 6.921364 3.673251 5.001845 2.485795 2.445302 1.770056 0.000000 7.944048 7.354000 6.830868 2.811883 4.544059 5.846273 6.393357 2.968093 2.176246 4.041113 3.956155 1.092429 4.677808 4.702588 5.150258 5.848313 4.235881 6.289008 2.214190 3.697147 3.082840 2.503189 1.771299 1.764118 0.000000 8.785687 3.682968 1.838573 3.210999 1.017497 6.218025 2.436244 4.413256 3.911635 1.961502 5.227932 4.854339 6.542556 5.083318 2.459168 7.484539 2.114006 7.267356 5.174744 4.434964 3.478192 4.703393 4.558674 5.582443 5.538885 0.000000 4.869430 6.256262 7.186227 4.150024 6.347504 3.865526 6.069673 2.710169 4.822621 5.051039 2.158539 5.286194 1.084684 3.376208 4.908129 2.144602 7.067528 3.361799 2.622299 2.793133 5.783138 4.420204 5.970123 5.992739 4.615968 6.977637 0.000000 4.693410 4.668102 4.818553 2.603945 3.770216 2.058008 4.053639 2.806846 2.931936 2.857527 2.159029 4.391472 3.381583 1.083255 2.987598 3.813306 4.820348 3.229991 3.619383 3.513526 3.088457 2.497977 5.060206 4.881248 4.678845 4.275279 4.296365 0.000000 6.007777 2.389036 3.212160 2.652501 3.375484 3.816830 2.029578 2.500658 4.011128 2.189647 2.657391 5.172829 3.611834 2.828976 1.074226 4.437977 4.664788 4.456100 3.569735 2.179124 4.355813 4.201179 5.424599 6.076789 5.260160 3.524093 4.084708 2.769696 0.000000 2.869599 7.279341 8.533145 5.914262 7.967169 3.369272 7.337884 4.674311 6.404917 6.673460 3.403716 7.130967 2.161394 3.811607 6.312640 1.081295 8.878865 2.161879 4.811566 4.905611 7.195881 5.683814 7.978372 7.630111 6.594042 8.503038 2.497035 4.893130 5.346747 0.000000 9.600508 5.803524 4.370454 2.857353 2.111965 7.043736 4.593787 4.054432 2.996053 2.709492 5.364626 2.957923 6.554516 5.722552 3.953674 7.765533 1.090181 7.899395 4.211014 4.240144 2.903936 4.087958 2.171269 3.715271 3.626619 2.831568 6.680562 5.142779 4.750341 8.703050 0.000000 9.431212 6.303043 4.685327 3.254933 2.137296 6.821208 5.036203 4.685792 2.799609 3.071232 5.663457 3.094741 6.983593 5.622519 4.416062 8.010619 1.089548 7.861394 4.938107 5.170432 2.090819 3.754121 2.633619 3.429975 4.099081 2.853962 7.342014 4.815304 5.251608 9.025672 1.777874 0.000000 10.373191 5.770319 3.844964 3.984204 2.066549 7.745954 4.529865 5.336519 4.120213 3.295882 6.458172 4.416350 7.760483 6.509216 4.331997 8.855191 1.088891 8.769332 5.721604 5.480698 3.587147 5.142943 3.715539 4.970980 5.248250 2.228260 8.036875 5.713911 5.334054 9.856993 1.770358 1.765044 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1339,.5806,-.8435;-1.6798,3.5746,.6608;-3.3892,2.602,-.3128;-1.3477,-1.0416,.2659;-3.2247,-.0353,-.7344;2.5326,.1994,-1.0415;-2.2339,2.5141,.2279;-.2696,-.9788,1.2576;-1.32,-2.2531,-.5915;-2.0722,.0622,-.0542;1.1,-.5995,.725;-1.8374,-3.5218,.0776;2.2076,-.6843,1.5751;1.3211,-.1519,-.5728;-1.572,1.3409,.3421;3.4636,-.3222,1.1122;-4.1531,-1.1684,-.7204;3.5476,.1102,-.2087;-.2002,-1.9662,1.7172;-.5551,-.2982,2.0609;-1.8567,-2.0407,-1.5121;-.2757,-2.4033,-.879;-2.8906,-3.4436,.3489;-1.7234,-4.3567,-.6191;-1.265,-3.7609,.9768;-3.6467,.8767,-.8939;2.0866,-1.0309,2.5958;.5056,-.0649,-1.2806;-.5895,1.4513,.7622;4.3397,-.3726,1.744;-4.1356,-1.6675,.2487;-3.9425,-1.8955,-1.5039;-5.1514,-.7668,-.8875; 0.5382083 0.2017262 0.1629687 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= 494 RedAO= T EigKep= 1.07D-06 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 509 509 509 509 509 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.05890450435 -1258.05890450443 -0.000000000075 -1258.05890450 2 1.253649357730e+03 -5.824399037477e+03 1.876443311259e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246190535 LenY= 4245927879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0241 308.10 0.2300 0.000 68 72 -0.47020 71 72 0.51540 -1257.91102190 2 Singlet-A 4.2269 293.32 0.3094 0.000 68 72 0.47792 69 72 0.17074 70 72 -0.10515 71 72 0.46948 3 Singlet-A 4.4498 278.63 0.0474 0.000 68 72 0.10496 70 72 0.68537 4 Singlet-A 4.5136 274.69 0.0180 0.000 71 73 0.69378 5 Singlet-A 4.5761 270.94 0.0611 0.000 68 72 -0.17579 69 72 0.67009 6 Singlet-A 4.9520 250.37 0.0046 0.000 71 74 0.69097 7 Singlet-A 5.0181 247.07 0.0481 0.000 64 72 0.11117 67 73 0.22658 70 73 0.63221 8 Singlet-A 5.1124 242.52 0.0773 0.000 64 72 0.49840 66 74 0.14593 67 72 0.12288 69 73 -0.42479 9 Singlet-A 5.1396 241.23 0.0072 0.000 64 72 0.43505 66 74 -0.14572 67 73 -0.15586 69 73 0.48171 10 Singlet-A 5.2923 234.27 0.0051 0.000 64 72 -0.11274 67 72 0.57103 67 73 0.31568 69 73 0.12508 70 73 -0.19353 PT18170S Thu Nov 2 13:56:16 2023 -101.56012 -19.13481 -19.12911 -14.52841 -14.36722 -14.35195 -14.33446 -10.29314 -10.27509 -10.22179 -10.22170 -10.21150 -10.21049 -10.20360 -10.20187 -10.20126 -10.19841 -10.15861 -9.47492 -7.23924 -7.22998 -7.22943 -1.19094 -1.01657 -1.00519 -0.97978 -0.93444 -0.86411 -0.83919 -0.83138 -0.77987 -0.77246 -0.73189 -0.70445 -0.66791 -0.65486 -0.62643 -0.61479 -0.58425 -0.54922 -0.54219 -0.52937 -0.51588 -0.51502 -0.50364 -0.48809 -0.47667 -0.46827 -0.46344 -0.45091 -0.44640 -0.43686 -0.42921 -0.41889 -0.40884 -0.40280 -0.39474 -0.38806 -0.37236 -0.36157 -0.35236 -0.34348 -0.32764 -0.31833 -0.30613 -0.30330 -0.29225 -0.28305 -0.26442 -0.26050 -0.23806 -0.07570 -0.04948 -0.03272 0.00206 0.00656 0.01347 0.01694 0.02265 0.02768 0.03496 0.03924 0.04313 0.04529 0.05216 0.05904 0.06153 0.06587 0.07185 0.07479 0.08220 0.08461 0.09103 0.09389 0.09579 0.09705 0.10132 0.10388 0.10854 0.11150 0.11505 0.12273 0.12630 0.13048 0.13649 0.13917 0.14017 0.14540 0.14794 0.14850 0.15538 0.15722 0.15812 0.16337 0.16974 0.17349 0.17740 0.17949 0.18414 0.18791 0.18842 0.19536 0.19604 0.19900 0.20421 0.20728 0.21480 0.21621 0.21884 0.22322 0.22668 0.22919 0.23390 0.23510 0.23914 0.24190 0.24331 0.24796 0.24888 0.25271 0.25729 0.26073 0.26430 0.26762 0.27507 0.27664 0.28186 0.28373 0.28627 0.29059 0.29126 0.29923 0.30695 0.30929 0.31304 0.31410 0.31701 0.32313 0.32628 0.33643 0.34029 0.34141 0.34453 0.35136 0.35963 0.36381 0.36933 0.37203 0.37830 0.38121 0.38968 0.39838 0.40360 0.41016 0.43101 0.43605 0.44379 0.45109 0.46339 0.46698 0.47178 0.48636 0.48997 0.49149 0.49832 0.51262 0.51358 0.53097 0.53495 0.53868 0.56169 0.56496 0.57084 0.57856 0.58666 0.59098 0.59506 0.59642 0.60720 0.62205 0.62803 0.63323 0.63754 0.65404 0.66315 0.66332 0.66921 0.67100 0.68150 0.69123 0.69455 0.69589 0.70407 0.70938 0.71528 0.72244 0.72903 0.73822 0.74936 0.75538 0.76285 0.77542 0.77900 0.78512 0.79323 0.81349 0.81639 0.82913 0.84203 0.85204 0.85332 0.86413 0.86821 0.86982 0.87653 0.88878 0.89464 0.90521 0.90780 0.91975 0.92826 0.93775 0.94207 0.94887 0.95597 0.96112 0.97405 0.98585 0.98677 1.00078 1.01102 1.01800 1.02759 1.03802 1.05639 1.06009 1.06791 1.07877 1.08381 1.10109 1.10619 1.12518 1.14046 1.15664 1.16251 1.16681 1.17134 1.19743 1.21386 1.22835 1.24787 1.25500 1.25719 1.26445 1.27160 1.30278 1.30791 1.33690 1.35223 1.35948 1.37452 1.39588 1.41059 1.43239 1.46092 1.46960 1.47504 1.48827 1.49672 1.50279 1.51732 1.52739 1.53859 1.54351 1.56180 1.56551 1.57230 1.58191 1.59304 1.59864 1.61296 1.61853 1.62171 1.63355 1.64685 1.64853 1.65634 1.67610 1.68139 1.68931 1.69758 1.71304 1.72102 1.72808 1.74205 1.75402 1.77159 1.77738 1.78401 1.79413 1.79852 1.80201 1.81787 1.82042 1.84835 1.86628 1.87392 1.88865 1.89298 1.90264 1.92933 1.93940 1.95497 1.97711 1.98325 2.00988 2.01867 2.03597 2.05803 2.05904 2.07421 2.08727 2.09627 2.11726 2.12379 2.14164 2.14582 2.17768 2.19049 2.19784 2.20634 2.21802 2.23889 2.24938 2.26029 2.28596 2.29633 2.30626 2.31635 2.35030 2.37866 2.38827 2.39245 2.40860 2.43412 2.43922 2.46090 2.46980 2.49135 2.50458 2.50806 2.52266 2.53558 2.54856 2.55274 2.56274 2.56651 2.58021 2.59012 2.61158 2.61585 2.63711 2.64078 2.65985 2.66501 2.67460 2.68380 2.70368 2.70754 2.72573 2.73891 2.74562 2.75310 2.76149 2.78408 2.79006 2.79614 2.80119 2.81551 2.82584 2.83218 2.83986 2.85718 2.86673 2.87729 2.88939 2.91355 2.91661 2.92904 2.94392 2.95981 2.96448 2.97009 2.97996 3.01120 3.03974 3.04283 3.06687 3.08044 3.10995 3.15020 3.16713 3.21296 3.24412 3.28942 3.30243 3.30951 3.33519 3.35631 3.42062 3.46661 3.48733 3.51279 3.52611 3.59733 3.60471 3.64897 3.68554 3.68940 3.72303 3.74130 3.78000 3.79459 3.80437 3.82351 3.84036 3.84794 3.85388 3.88095 3.94692 3.95026 3.99719 4.04267 4.07454 4.12283 4.23326 4.27255 4.41248 4.47427 4.48642 4.65599 4.84051 4.87052 4.95009 4.99804 5.02803 5.11785 5.17551 5.21530 5.21692 5.77028 6.15238 9.77707 23.65365 23.81978 23.88648 23.88724 23.93833 23.94567 23.98386 23.98918 24.00199 24.06678 24.13281 25.82754 26.04383 26.57013 35.39907 35.54498 35.65885 35.66906 49.91511 49.98690 215.76932 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 Cl O O N N N N 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 0.416069 -0.245608 -0.330199 0.295764 -0.261406 -0.009050 -0.173720 -1.435617 -0.218128 0.075810 1.335027 -0.493328 -0.208727 -0.618308 -0.204264 -0.165898 -0.334059 -0.459893 0.235131 0.250961 0.191026 0.197254 0.159898 0.166971 0.159781 0.352301 0.180914 0.187697 0.203758 0.193183 0.186936 0.185876 0.183850 -0.00000 -1.3220 -16.3286 3.3823 16.7276 -124.3098 -145.7185 -109.3691 28.8792 18.1909 -3.6292 2.1560 -19.2527 17.0967 28.8792 18.1909 -3.6292 -89.4057 -163.3917 19.8435 67.7210 -107.6302 28.0618 -5.3309 -14.9045 -18.5170 -3.7926 -5851.4387 -2583.5386 -562.7061 256.3705 230.2468 345.6265 -49.4922 54.4177 -14.5268 -1551.4049 -1048.6271 -448.4757 11.3400 32.3124 -6.2431 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2023-11-02T00:00:00.000 0 Electronic spectrum Nitenpyram CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.0589045 RMSD=7.817e-09 PG=C01 [X(C11H15Cl1N4O2)] 0 4.7961118233 -0.7991786869 -1.7018093598 0 -0.5878912736 3.8111257034 1.0204973879 0 -2.6364427584 3.387428573 0.3572389919 0 -1.5985458099 -0.6956872375 0.5276755626 0 -3.2707574911 0.8307492149 -0.1126597367 0 2.1947795359 -0.4609000185 -1.4373619394 0 -1.4749225847 2.9636213708 0.682785126 0 -0.3929752916 -0.9800873397 1.3121338629 0 -2.0472523494 -1.8190812775 -0.3328145347 0 -2.037834741 0.577937041 0.3524249853 0 0.917925887 -0.9495673096 0.5480212239 0 -2.7704305408 -2.9403603202 0.4052620251 0 2.0872338002 -1.3756358308 1.1865371723 0 1.0305256531 -0.5028832151 -0.7639973632 0 -1.1485348111 1.6518154468 0.6658331138 0 3.2976640569 -1.3354166915 0.5110558299 0 -4.4567917201 -0.012591986 0.0553046172 0 3.2723258864 -0.8654878226 -0.7994529159 0 -0.5190429241 -1.9750689739 1.7423946164 0 -0.3424284368 -0.2956118692 2.1600477974 0 -2.6529992587 -1.4184356518 -1.1410682968 0 -1.1475244148 -2.2253565745 -0.8030469279 0 -3.7009737936 -2.5999538116 0.860469077 0 -3.0076141245 -3.7337237502 -0.3086823202 0 -2.1418002895 -3.3749252493 1.1858883693 0 -3.4487237728 1.8299032529 -0.1855915491 0 2.0502873407 -1.7357872839 2.2090167809 0 0.1624829609 -0.1608245146 -1.3143963127 0 -0.1169629414 1.4717919247 0.9054440153 0 4.220282201 -1.6540659597 0.9762842244 0 -4.4128661979 -0.5535122136 1.0008049493 0 -4.5876801433 -0.7230505897 -0.7603123934 0 -5.3210172186 0.6496060238 0.0724001876 Gaussian 16 2-Nov-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C11H15ClN4O2)] 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7961,-.7992,-1.7018;-.5879,3.8111,1.0205;-2.6364,3.3874,.3572;-1.5985,-.6957,.5277;-3.2708,.8307,-.1127;2.1948,-.4609,-1.4374;-1.4749,2.9636,.6828;-.393,-.9801,1.3121;-2.0473,-1.8191,-.3328;-2.0378,.5779,.3524;.9179,-.9496,.548;-2.7704,-2.9404,.4053;2.0872,-1.3756,1.1865;1.0305,-.5029,-.764;-1.1485,1.6518,.6658;3.2977,-1.3354,.5111;-4.4568,-.0126,.0553;3.2723,-.8655,-.7995;-.519,-1.9751,1.7424;-.3424,-.2956,2.16;-2.653,-1.4184,-1.1411;-1.1475,-2.2254,-.803;-3.701,-2.6,.8605;-3.0076,-3.7337,-.3087;-2.1418,-3.3749,1.1859;-3.4487,1.8299,-.1856;2.0503,-1.7358,2.209;.1625,-.1608,-1.3144;-.117,1.4718,.9054;4.2203,-1.6541,.9763;-4.4129,-.5535,1.0008;-4.5877,-.7231,-.7603;-5.321,.6496,.0724; oldchk=/home/apulgar/almacen/pesticidas/G4/Nitenpyram/gaussian/water/CONF32/opt #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 Nitenpyram CONF32 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 35 16 16 14 14 14 14 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 34.9688527 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 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 3 0 0 2 2 2 2 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 14.2400000 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 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 953 A 845 A 845 1226 953 71 71 1436.2735750314 33 33 33 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 -0.0356907858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.592980 0.000000 8.775547 2.194537 0.000000 6.772958 4.644961 4.216410 0.000000 8.381912 4.167069 2.675775 2.352941 0.000000 2.636531 5.659906 6.432024 4.278529 5.770207 0.000000 7.692258 1.272453 1.278562 3.664680 2.899465 5.448769 0.000000 6.003599 4.804036 5.002016 1.466171 3.686570 3.811267 4.137575 0.000000 7.053083 5.971634 5.284985 1.484518 2.926950 4.589065 4.922728 2.479193 0.000000 7.267679 3.605852 2.872559 1.358605 1.341759 4.711427 2.473358 2.460497 2.493058 0.000000 4.486054 5.015468 5.610657 2.529328 4.599032 2.410580 4.588783 1.517650 3.213131 3.332874 0.000000 8.141067 7.122117 6.329389 2.535124 3.839250 5.847760 6.050815 3.212068 1.524798 3.594149 4.193758 0.000000 4.001608 5.838352 6.759263 3.805443 5.938360 2.780855 5.636655 2.514691 4.427081 4.639869 1.398756 5.162912 0.000000 3.891905 4.941090 5.462449 2.935576 4.550149 1.345611 4.515208 2.562108 3.375058 3.439390 1.390539 4.664304 2.383886 0.000000 6.852148 2.258922 2.306828 2.394236 2.405001 4.479369 1.351906 2.813448 3.721843 1.429088 3.324354 4.877143 4.461703 3.381634 0.000000 2.725742 6.468691 7.585681 4.937854 6.944455 2.403636 6.425636 3.793258 5.432695 5.670417 2.411099 6.277644 1.386735 2.731078 5.358750 0.000000 9.451052 5.524564 3.868459 2.976462 1.464962 6.831723 4.259474 4.362370 3.036432 2.507660 5.477982 3.396780 6.779517 5.569766 3.753340 7.879667 0.000000 1.772165 6.331209 7.371484 5.051286 6.794177 1.315950 6.276581 4.231591 5.424482 5.622108 2.714029 6.501641 2.368301 2.271213 5.294137 1.392447 7.822870 0.000000 6.441749 5.831460 5.929453 2.068257 4.345777 4.446166 5.140733 1.091332 2.581908 3.279723 2.131446 2.790781 2.731479 3.294009 3.835301 4.061109 4.712054 4.697514 0.000000 6.447644 4.268972 4.698660 2.098221 3.874145 4.405236 3.753325 1.090880 3.382565 2.627735 2.148204 3.996143 2.831507 3.236975 2.583594 4.129242 4.630122 4.706363 1.739599 0.000000 7.495810 6.023732 5.034037 2.102128 2.549134 4.950316 4.890473 3.364232 1.086610 2.567967 3.977985 2.172828 5.281040 3.814286 3.867137 6.176310 2.580963 5.960867 3.630147 4.182922 0.000000 6.178072 6.330689 5.921697 2.077049 3.784777 3.832318 5.407437 2.567884 1.093475 3.160099 2.778328 2.145942 3.891546 2.777110 4.146091 4.720017 4.072388 4.624320 2.633801 3.626572 1.741216 0.000000 9.055856 7.128733 6.102066 2.856079 3.591906 6.679482 5.995018 3.710906 2.183685 3.622586 4.914838 1.090413 5.925253 5.424360 4.962899 7.120539 2.813182 7.375000 3.360500 4.275362 2.549586 3.070458 0.000000 8.452840 8.034086 7.161845 3.451758 4.576252 6.249015 6.941656 4.128667 2.142133 4.468552 4.888285 1.093343 5.809796 5.191552 5.780129 6.795615 4.009916 6.921364 3.673251 5.001845 2.485795 2.445302 1.770056 0.000000 7.944048 7.354000 6.830868 2.811883 4.544059 5.846273 6.393357 2.968093 2.176246 4.041113 3.956155 1.092429 4.677808 4.702588 5.150258 5.848313 4.235881 6.289008 2.214190 3.697147 3.082840 2.503189 1.771299 1.764118 0.000000 8.785687 3.682968 1.838573 3.210999 1.017497 6.218025 2.436244 4.413256 3.911635 1.961502 5.227932 4.854339 6.542556 5.083318 2.459168 7.484539 2.114006 7.267356 5.174744 4.434964 3.478192 4.703393 4.558674 5.582443 5.538885 0.000000 4.869430 6.256262 7.186227 4.150024 6.347504 3.865526 6.069673 2.710169 4.822621 5.051039 2.158539 5.286194 1.084684 3.376208 4.908129 2.144602 7.067528 3.361799 2.622299 2.793133 5.783138 4.420204 5.970123 5.992739 4.615968 6.977637 0.000000 4.693410 4.668102 4.818553 2.603945 3.770216 2.058008 4.053639 2.806846 2.931936 2.857527 2.159029 4.391472 3.381583 1.083255 2.987598 3.813306 4.820348 3.229991 3.619383 3.513526 3.088457 2.497977 5.060206 4.881248 4.678845 4.275279 4.296365 0.000000 6.007777 2.389036 3.212160 2.652501 3.375484 3.816830 2.029578 2.500658 4.011128 2.189647 2.657391 5.172829 3.611834 2.828976 1.074226 4.437977 4.664788 4.456100 3.569735 2.179124 4.355813 4.201179 5.424599 6.076789 5.260160 3.524093 4.084708 2.769696 0.000000 2.869599 7.279341 8.533145 5.914262 7.967169 3.369272 7.337884 4.674311 6.404917 6.673460 3.403716 7.130967 2.161394 3.811607 6.312640 1.081295 8.878865 2.161879 4.811566 4.905611 7.195881 5.683814 7.978372 7.630111 6.594042 8.503038 2.497035 4.893130 5.346747 0.000000 9.600508 5.803524 4.370454 2.857353 2.111965 7.043736 4.593787 4.054432 2.996053 2.709492 5.364626 2.957923 6.554516 5.722552 3.953674 7.765533 1.090181 7.899395 4.211014 4.240144 2.903936 4.087958 2.171269 3.715271 3.626619 2.831568 6.680562 5.142779 4.750341 8.703050 0.000000 9.431212 6.303043 4.685327 3.254933 2.137296 6.821208 5.036203 4.685792 2.799609 3.071232 5.663457 3.094741 6.983593 5.622519 4.416062 8.010619 1.089548 7.861394 4.938107 5.170432 2.090819 3.754121 2.633619 3.429975 4.099081 2.853962 7.342014 4.815304 5.251608 9.025672 1.777874 0.000000 10.373191 5.770319 3.844964 3.984204 2.066549 7.745954 4.529865 5.336519 4.120213 3.295882 6.458172 4.416350 7.760483 6.509216 4.331997 8.855191 1.088891 8.769332 5.721604 5.480698 3.587147 5.142943 3.715539 4.970980 5.248250 2.228260 8.036875 5.713911 5.334054 9.856993 1.770358 1.765044 0.000000 C11H15ClN4O2 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 0 255.59629999999987 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;1;4;5;6;7;2;3;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nCl0O0O0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1339,.5806,-.8435;-1.6798,3.5746,.6608;-3.3892,2.602,-.3128;-1.3477,-1.0416,.2659;-3.2247,-.0353,-.7344;2.5326,.1994,-1.0415;-2.2339,2.5141,.2279;-.2696,-.9788,1.2576;-1.32,-2.2531,-.5915;-2.0722,.0622,-.0542;1.1,-.5995,.725;-1.8374,-3.5218,.0776;2.2076,-.6843,1.5751;1.3211,-.1519,-.5728;-1.572,1.3409,.3421;3.4636,-.3222,1.1122;-4.1531,-1.1684,-.7204;3.5476,.1102,-.2087;-.2002,-1.9662,1.7172;-.5551,-.2982,2.0609;-1.8567,-2.0407,-1.5121;-.2757,-2.4033,-.879;-2.8906,-3.4436,.3489;-1.7234,-4.3567,-.6191;-1.265,-3.7609,.9768;-3.6467,.8767,-.8939;2.0866,-1.0309,2.5958;.5056,-.0649,-1.2806;-.5895,1.4513,.7622;4.3397,-.3726,1.744;-4.1356,-1.6675,.2487;-3.9425,-1.8955,-1.5039;-5.1514,-.7668,-.8875; 0.5382083 0.2017262 0.1629687 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= 845 RedAO= T EigKep= 1.26D-06 NBF= 845 NBsUse= 844 1.00D-06 EigRej= 6.44D-07 NBFU= 844 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= 947 947 947 947 947 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1258.06316206633 -1258.11704179921 -0.053879732875 -1258.11686275854 0.000179040673 -1258.11741484854 -0.000552090009 -1258.11743403885 -0.000019190301 -1258.11743715359 -0.000003114747 -1258.11743748686 -0.000000333264 -1258.11743753518 -0.000000048324 -1258.11743754363 -0.000000008448 -1258.11743754398 -0.000000000355 -1258.11743754416 -0.000000000179 -1258.11743754420 -0.000000000037 -1258.11743754 12 1.253375986874e+03 -5.824583602715e+03 1.876842714314e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244884755 LenY= 4243975593 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. PT20431.400S Thu Nov 2 14:10:33 2023 -101.55835 -19.13364 -19.12821 -14.52617 -14.36552 -14.34985 -14.33265 -10.28993 -10.27252 -10.21945 -10.21942 -10.20863 -10.20810 -10.20159 -10.19994 -10.19921 -10.19623 -10.15723 -9.47327 -7.23686 -7.22871 -7.22818 -1.18520 -1.01217 -1.00148 -0.97613 -0.93154 -0.86119 -0.83547 -0.82887 -0.77770 -0.77035 -0.72960 -0.70223 -0.66601 -0.65250 -0.62429 -0.61278 -0.58212 -0.54675 -0.54010 -0.52731 -0.51350 -0.51273 -0.50162 -0.48600 -0.47497 -0.46691 -0.46198 -0.44915 -0.44498 -0.43572 -0.42744 -0.41716 -0.40756 -0.40122 -0.39363 -0.38624 -0.37160 -0.36049 -0.35178 -0.34304 -0.32708 -0.31641 -0.30536 -0.30243 -0.29110 -0.28195 -0.26335 -0.25955 -0.23679 -0.07368 -0.04947 -0.03273 0.00044 0.00557 0.01164 0.01594 0.02151 0.02740 0.03428 0.03747 0.04172 0.04386 0.05045 0.05744 0.05991 0.06445 0.07012 0.07282 0.08084 0.08310 0.08872 0.09178 0.09366 0.09509 0.09956 0.10207 0.10600 0.10966 0.11370 0.12132 0.12375 0.12740 0.13298 0.13582 0.13694 0.14244 0.14461 0.14600 0.15167 0.15417 0.15519 0.15962 0.16518 0.16976 0.17343 0.17491 0.18110 0.18261 0.18295 0.19170 0.19214 0.19561 0.19907 0.20223 0.20848 0.21138 0.21316 0.21705 0.22012 0.22389 0.22513 0.22815 0.23049 0.23466 0.23553 0.23903 0.24049 0.24718 0.24921 0.25220 0.25561 0.25663 0.26833 0.27135 0.27164 0.27255 0.27742 0.27950 0.28470 0.28769 0.29172 0.29304 0.30185 0.30311 0.30400 0.30882 0.30954 0.31364 0.31879 0.32131 0.32360 0.33133 0.33737 0.34068 0.34451 0.35054 0.35244 0.35628 0.35841 0.36569 0.36901 0.37446 0.37922 0.38201 0.38783 0.38859 0.39272 0.39558 0.40081 0.40510 0.41634 0.42040 0.42296 0.42684 0.43064 0.43573 0.44590 0.45509 0.45886 0.46631 0.46858 0.46984 0.47427 0.47798 0.48871 0.49102 0.49602 0.50315 0.51061 0.51545 0.51872 0.52199 0.52789 0.53212 0.54041 0.54416 0.54457 0.55236 0.56351 0.56669 0.56804 0.57655 0.57910 0.58462 0.58986 0.59291 0.59466 0.60084 0.60513 0.61001 0.61500 0.62281 0.62498 0.62990 0.63402 0.63553 0.63911 0.64193 0.64879 0.65385 0.65968 0.66356 0.66631 0.67191 0.68031 0.68562 0.69360 0.69665 0.69980 0.70264 0.70894 0.71749 0.72038 0.72548 0.72898 0.73257 0.73742 0.74726 0.75267 0.75621 0.76598 0.76906 0.77251 0.77603 0.78486 0.78908 0.79763 0.80121 0.80515 0.81440 0.83333 0.83465 0.84137 0.84530 0.85135 0.85587 0.86356 0.87117 0.87190 0.87870 0.88030 0.88961 0.90261 0.91825 0.92065 0.92288 0.93245 0.94120 0.94793 0.95864 0.96142 0.97158 0.97821 0.98551 0.98806 0.99356 1.00319 1.01520 1.02493 1.03304 1.03601 1.04748 1.05005 1.05689 1.05909 1.06707 1.07475 1.07988 1.08414 1.09303 1.09390 1.10064 1.10496 1.11388 1.11450 1.12152 1.12614 1.13280 1.13790 1.14392 1.14775 1.15407 1.15725 1.16141 1.16374 1.16602 1.17520 1.17909 1.18176 1.18624 1.19316 1.19828 1.20109 1.20969 1.21482 1.22809 1.22940 1.23195 1.23309 1.24248 1.24629 1.25817 1.26687 1.26992 1.28102 1.28168 1.28846 1.29470 1.29886 1.31175 1.31439 1.32115 1.32540 1.33436 1.33693 1.34025 1.34475 1.34929 1.35336 1.36417 1.37207 1.37421 1.38025 1.38697 1.39430 1.40239 1.41091 1.41444 1.42863 1.43410 1.43470 1.44370 1.44842 1.45066 1.45973 1.47004 1.47678 1.48870 1.48942 1.49575 1.50014 1.50594 1.51955 1.52575 1.53718 1.53881 1.55372 1.55708 1.56557 1.57035 1.57629 1.58454 1.59018 1.60658 1.61164 1.62612 1.63364 1.64084 1.64975 1.66002 1.66699 1.67907 1.68790 1.69950 1.70175 1.71115 1.72592 1.72826 1.74547 1.75148 1.75641 1.77559 1.78161 1.80158 1.81477 1.83532 1.84531 1.85868 1.86712 1.88111 1.89116 1.90174 1.90544 1.92134 1.93337 1.94535 1.95001 1.96172 1.97286 1.98892 1.99858 2.01024 2.01871 2.02232 2.03427 2.03803 2.05293 2.06864 2.07781 2.08364 2.09142 2.10326 2.11008 2.12050 2.13644 2.14029 2.15181 2.15914 2.16850 2.17380 2.18569 2.21201 2.22156 2.22831 2.23990 2.25277 2.26297 2.27601 2.28872 2.29664 2.30441 2.31708 2.32255 2.32464 2.34171 2.35308 2.36802 2.40205 2.41629 2.42932 2.43141 2.44521 2.46747 2.48408 2.49763 2.51842 2.52736 2.53394 2.53717 2.56946 2.58075 2.59289 2.60757 2.62299 2.63668 2.65759 2.66567 2.68989 2.69633 2.70758 2.71893 2.73086 2.73793 2.75408 2.76359 2.78138 2.79019 2.79762 2.80593 2.81529 2.83459 2.84135 2.84552 2.85255 2.88058 2.88596 2.89050 2.90437 2.91123 2.91612 2.93192 2.93560 2.94423 2.95346 2.95770 2.96492 2.97465 2.98405 2.99298 2.99706 3.01254 3.02407 3.03412 3.05500 3.05853 3.07271 3.07836 3.08855 3.09966 3.12600 3.13565 3.15371 3.15896 3.16868 3.18029 3.18312 3.19789 3.21005 3.22039 3.22580 3.23693 3.24277 3.24808 3.24967 3.26831 3.27052 3.27789 3.28419 3.29287 3.30715 3.31247 3.32946 3.33212 3.34466 3.34995 3.36301 3.36938 3.37124 3.37801 3.39147 3.40316 3.40979 3.41561 3.42182 3.44099 3.45116 3.45534 3.48236 3.49245 3.50382 3.50945 3.52708 3.53900 3.54446 3.55142 3.56053 3.57209 3.58331 3.59985 3.60917 3.61602 3.63259 3.64373 3.65139 3.66378 3.67415 3.70409 3.71074 3.72948 3.73153 3.74902 3.75865 3.76700 3.77982 3.79495 3.80208 3.81857 3.82817 3.84388 3.86837 3.87126 3.90461 3.91239 3.94179 3.94726 3.95640 3.98042 3.99564 4.00227 4.01379 4.02503 4.04841 4.05146 4.07780 4.07932 4.08948 4.10210 4.10765 4.13707 4.14388 4.16134 4.16500 4.17696 4.17923 4.20000 4.22567 4.23562 4.25047 4.26400 4.27429 4.28237 4.28566 4.29165 4.30631 4.31062 4.32004 4.33299 4.33638 4.34854 4.35769 4.36801 4.38308 4.38836 4.39813 4.40663 4.40834 4.42608 4.43825 4.43987 4.45060 4.46237 4.46897 4.47999 4.49532 4.50585 4.53157 4.53495 4.55625 4.56769 4.57528 4.59105 4.60012 4.61476 4.63440 4.65558 4.66460 4.66935 4.68901 4.69076 4.69974 4.71409 4.71765 4.73639 4.75024 4.76941 4.79021 4.79559 4.81381 4.84460 4.86845 4.87716 4.88664 4.90160 4.97763 4.99589 5.00304 5.02622 5.04050 5.05041 5.06775 5.07900 5.10723 5.12216 5.15125 5.16184 5.16658 5.17908 5.18123 5.20656 5.21609 5.23400 5.24977 5.28861 5.31270 5.31996 5.35726 5.35909 5.40175 5.43426 5.44117 5.49394 5.55463 5.56688 5.60448 5.61360 5.63044 5.64998 5.71829 5.74870 5.77585 5.78221 5.79386 5.81035 5.82087 5.83335 5.84431 5.85397 5.85924 5.89461 5.91620 5.95719 5.97873 6.07656 6.11642 6.14346 6.19687 6.25255 6.26057 6.29815 6.34241 6.49800 6.86109 6.99101 7.08574 7.12298 7.15760 7.16751 7.19912 7.20916 7.24286 7.25070 7.27329 7.27780 7.29975 7.31361 7.34459 7.36553 7.37470 7.38780 7.41336 7.42820 7.45354 7.46098 7.47939 7.52379 7.54228 7.55696 7.57044 7.58424 7.62190 7.63933 7.65302 7.69722 7.74920 7.76856 7.78676 7.81013 7.88424 7.90029 7.92468 7.95804 7.97840 7.98513 8.01023 8.03927 8.09849 8.13989 8.15067 8.16894 8.21602 8.24918 8.29011 8.31361 8.32465 8.39192 8.40809 8.45026 8.50570 8.63285 8.78998 10.01868 10.34868 10.38460 10.39072 10.46140 10.50020 10.59779 10.65509 10.68210 10.70317 10.76003 10.83895 10.89668 11.04110 11.14032 11.17402 11.31400 11.35814 11.40436 11.48152 11.51318 14.32116 14.34491 14.35309 14.43634 14.53937 14.59219 14.62163 14.76845 15.07601 15.38448 24.22698 24.30428 24.37398 24.48828 24.51193 24.80426 24.88701 25.20106 25.31964 25.41320 25.67514 25.96916 26.84636 28.22755 36.07346 36.14179 36.20401 36.33104 50.30498 50.45824 216.04006 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 Cl O O N N N N 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 -0.465121 -0.606909 -0.651669 -0.355009 -0.913814 -0.974124 -0.021382 -0.623369 -0.157669 0.809054 0.897030 -0.437189 0.181666 -0.010271 0.383901 -0.202025 -0.094109 0.307086 0.189346 0.237198 0.194475 0.201874 0.167420 0.157561 0.160454 0.332687 0.164786 0.202929 0.239196 0.170270 0.178734 0.176574 0.160419 -0.00000 -1.3431 -16.1020 3.2783 16.4871 -123.7482 -144.5810 -108.9668 28.3909 17.9041 -3.5419 2.0171 -18.8156 16.7985 28.3909 17.9041 -3.5419 -89.9060 -158.5507 19.1520 66.3367 -104.8983 26.7994 -5.4447 -14.3016 -18.0262 -3.5271 -5833.9097 -2562.5328 -561.5040 245.0167 226.2552 336.5026 -46.8631 52.6911 -13.7179 -1541.3434 -1044.8547 -446.7408 9.9180 31.7902 -6.6103 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23 APULGAR 2023-11-02T00:00:00.000 0 Single Point Nitenpyram CONF32 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1258.1174375 RMSD=4.439e-09 Dipole=-2.0103268,-6.0282932,1.3012611 Quadrupole=15.5742047,-22.9259083,7.3517036,11.8175695,12.2495681,-10.2871397 PG=C01 [X(C11H15Cl1N4O2)] 0 4.7961118233 -0.7991786869 -1.7018093598 0 -0.5878912736 3.8111257034 1.0204973879 0 -2.6364427584 3.387428573 0.3572389919 0 -1.5985458099 -0.6956872375 0.5276755626 0 -3.2707574911 0.8307492149 -0.1126597367 0 2.1947795359 -0.4609000185 -1.4373619394 0 -1.4749225847 2.9636213708 0.682785126 0 -0.3929752916 -0.9800873397 1.3121338629 0 -2.0472523494 -1.8190812775 -0.3328145347 0 -2.037834741 0.577937041 0.3524249853 0 0.917925887 -0.9495673096 0.5480212239 0 -2.7704305408 -2.9403603202 0.4052620251 0 2.0872338002 -1.3756358308 1.1865371723 0 1.0305256531 -0.5028832151 -0.7639973632 0 -1.1485348111 1.6518154468 0.6658331138 0 3.2976640569 -1.3354166915 0.5110558299 0 -4.4567917201 -0.012591986 0.0553046172 0 3.2723258864 -0.8654878226 -0.7994529159 0 -0.5190429241 -1.9750689739 1.7423946164 0 -0.3424284368 -0.2956118692 2.1600477974 0 -2.6529992587 -1.4184356518 -1.1410682968 0 -1.1475244148 -2.2253565745 -0.8030469279 0 -3.7009737936 -2.5999538116 0.860469077 0 -3.0076141245 -3.7337237502 -0.3086823202 0 -2.1418002895 -3.3749252493 1.1858883693 0 -3.4487237728 1.8299032529 -0.1855915491 0 2.0502873407 -1.7357872839 2.2090167809 0 0.1624829609 -0.1608245146 -1.3143963127 0 -0.1169629414 1.4717919247 0.9054440153 0 4.220282201 -1.6540659597 0.9762842244 0 -4.4128661979 -0.5535122136 1.0008049493 0 -4.5876801433 -0.7230505897 -0.7603123934 0 -5.3210172186 0.6496060238 0.0724001876