Gaussian 16 GINC-BELVIS9 VALENTIN Optimization Bendiocarb/ CONF5 water EM64L-G16RevC.01 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 59 59 430 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C11H13NO4)] C1[X(C11H13NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 210.1219999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7725,1.2368,-.3514;2.8278,.3668,.1909;-1.6031,-.3737,-.8203;-2.2978,-.4982,1.3293;-3.6501,.3011,-.3235;2.1347,1.6077,-.0435;.6947,-.1074,-.2575;1.9299,-.6399,.0685;2.1505,2.4355,1.2198;2.7435,2.3025,-1.2372;-.3947,-.9199,-.4496;2.1274,-1.9895,.2273;-.227,-2.2963,-.2927;1.0136,-2.8152,.036;-2.524,-.2074,.1729;-4.8116,.6004,.4797;3.1749,2.6877,1.4918;1.6058,3.3669,1.0677;1.693,1.8955,2.0494;2.7081,1.6673,-2.1228;2.2071,3.2267,-1.4507;3.7825,2.5585,-1.0333;3.0954,-2.3977,.4833;-1.0743,-2.9533,-.4405;1.1254,-3.8844,.1518;-3.6925,.508,-1.3097;-5.6853,.0745,.0986;-5.0237,1.6689,.475;-4.6504,.2898,1.507; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5509285/Gau-2476709.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5509285/" chk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF5/opt- #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 Bendiocarb/ CONF5 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 -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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4449 1.3497 1.4406 1.3545 1.3769 1.3646 1.2136 1.3315 1.4435 1.0086 1.5105 1.5095 1.384 1.3725 1.3732 1.0895 1.0896 1.0905 1.0905 1.0897 1.0893 1.3955 1.3996 1.0813 1.3843 1.0822 1.0812 1.0886 1.0893 1.0853 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 107.1661 107.8475 116.4026 123.5184 118.5814 117.8876 105.4979 109.1969 109.2608 109.3279 109.3376 113.8818 110.3701 128.7248 120.9026 109.0874 128.6561 122.2563 110.2151 110.274 111.1255 107.8795 108.6165 108.6457 111.1626 110.2916 110.1718 108.6009 108.6552 107.8733 119.9641 121.8018 118.2135 116.7161 121.8103 121.473 120.2733 119.2936 120.4303 121.6343 119.106 119.2593 122.5786 110.2366 127.1849 110.5376 110.9564 110.3548 108.4239 108.1945 108.2869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 1.7106 -115.6913 119.1553 -1.1331 179.4497 -1.6897 115.6237 -119.0826 1.0538 -178.8035 -100.3545 81.3279 1.2464 -178.7385 -179.5889 0.4271 -0.9095 179.1064 -123.5091 116.1674 -3.8636 57.803 -62.5205 177.4486 177.5219 -63.4788 57.0594 62.5638 -178.4369 -57.8986 -60.0559 58.9433 179.4816 -57.5579 62.9602 -178.0643 57.4407 177.9587 -63.0658 -179.9449 -59.4269 59.5486 0.0556 179.9238 179.5257 -0.6061 1.6924 -179.9303 -177.6709 0.7065 -179.8206 -0.0843 0.3389 -179.9248 177.7642 -1.6266 -0.5817 -179.9726 -0.2139 -179.9745 -179.9512 0.2882 0.3465 -179.8933 179.7304 -0.5094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 446 A 430 A 680 446 1136.1334405816 29 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= 430 RedAO= T EigKep= 1.58D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 5.36D-07 NBFU= 429 Berny optimization. local minimum Step number 28 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00215 0.00291 0.00457 0.00606 0.00634 0.01346 0.02167 0.02207 0.02224 0.02273 0.02291 0.02313 0.02372 0.02404 0.02558 0.02755 0.04739 0.05892 0.05917 0.05940 0.05973 0.07547 0.07894 0.08215 0.08790 0.10034 0.14359 0.14996 0.15684 0.15906 0.15998 0.16001 0.16002 0.16004 0.16012 0.16041 0.16140 0.16430 0.16969 0.17708 0.18734 0.21658 0.22170 0.22672 0.23823 0.24850 0.25035 0.25084 0.25350 0.26716 0.31466 0.31882 0.33331 0.34743 0.34774 0.34847 0.34861 0.34881 0.34909 0.35041 0.35143 0.35484 0.35636 0.35739 0.35840 0.35874 0.38985 0.41507 0.43124 0.43651 0.46266 0.47701 0.48380 0.49059 0.49978 0.51884 0.52660 0.54613 0.60553 0.96561 -7.99565496e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.77854 2.58219 2.76830 2.59905 2.63694 2.61752 2.31194 2.52399 2.75630 1.90803 2.85961 2.84843 2.62508 2.60849 2.60790 2.06265 2.06253 2.06367 2.06185 2.06249 2.06257 2.64246 2.65552 2.04526 2.63326 2.04646 2.04671 2.05620 2.06355 2.06320 1.85424 1.86599 2.04244 2.11758 2.06816 2.09739 1.83036 1.89940 1.90099 1.90527 1.90506 2.01387 1.93337 2.24520 2.10450 1.90630 2.24053 2.13610 1.91269 1.91344 1.91658 1.90441 1.90874 1.90789 1.91850 1.91244 1.91170 1.91107 1.91078 1.89921 2.11468 2.09801 2.06897 2.03862 2.11739 2.12717 2.09806 2.07002 2.11511 2.12007 2.08088 2.08220 2.14642 1.93290 2.20380 1.88820 1.93656 1.93497 1.90172 1.90148 1.90035 0.23550 -1.80139 2.27289 -0.15294 3.00507 -0.23613 1.79672 -2.27072 0.15141 -3.01454 -1.21905 1.98285 -0.11853 3.03444 3.12085 -0.00890 -0.03245 3.12098 -3.12367 1.07429 -1.03968 0.02983 -2.05540 2.11382 3.09327 -1.10017 0.99626 1.10486 -3.08857 -0.99214 -1.04754 1.04221 3.13864 -0.99731 1.10360 -3.09741 0.99182 3.09273 -1.10828 -3.13885 -1.03794 1.04423 0.00170 -3.11728 3.12840 0.00941 0.03534 3.11761 -3.08842 -0.00616 -3.11829 0.02200 -0.00393 3.13636 3.08077 -0.06206 -0.00208 3.13828 -0.00448 -3.13821 3.13842 0.00469 0.00754 3.14126 -3.13278 0.00093 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 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-0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00000 0.00003 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 0.00006 -0.00005 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00030 0.00029 0.00031 -0.00019 -0.00013 -0.00030 -0.00030 -0.00030 0.00018 0.00015 0.00032 0.00033 0.00001 -0.00001 -0.00029 -0.00031 0.00048 0.00046 -0.00003 0.00000 0.00000 -0.00081 -0.00078 -0.00078 0.00002 0.00004 0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 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0.00001 -0.00001 -0.00001 -0.00003 -0.00005 -0.00008 -0.00016 -0.00017 -0.00017 -0.00012 -0.00013 -0.00013 -0.00001 -0.00003 -0.00004 0.00004 0.00003 0.00001 -0.00000 -0.00002 -0.00003 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00004 0.00003 -0.00002 -0.00006 0.00009 0.00005 0.00007 0.00002 -0.00006 -0.00011 0.00000 -0.00006 0.00005 -0.00002 0.00002 0.00003 0.00007 0.00008 -0.00009 -0.00008 -0.00002 -0.00001 0.00003 0.00002 0.00002 0.00001 0.00007 -0.00002 -0.00006 0.00004 0.00000 -0.00006 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00000 0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00002 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1.83032 1.89938 1.90099 1.90530 1.90509 2.01387 1.93337 2.24523 2.10447 1.90627 2.24054 2.13612 1.91270 1.91343 1.91658 1.90441 1.90874 1.90788 1.91850 1.91245 1.91170 1.91107 1.91077 1.89920 2.11469 2.09798 2.06899 2.03862 2.11740 2.12717 2.09806 2.07001 2.11512 2.12006 2.08088 2.08221 2.14645 1.93288 2.20379 1.88817 1.93653 1.93499 1.90173 1.90149 1.90035 0.23568 -1.80120 2.27308 -0.15305 3.00491 -0.23632 1.79649 -2.27091 0.15154 -3.01440 -1.21890 1.98306 -0.11851 3.03442 3.12055 -0.00925 -0.03202 3.12136 -3.12386 1.07412 -1.03985 0.02890 -2.05631 2.11291 3.09327 -1.10016 0.99626 1.10492 -3.08851 -0.99210 -1.04754 1.04221 3.13863 -0.99727 1.10365 -3.09736 0.99183 3.09275 -1.10826 -3.13879 -1.03786 1.04431 0.00169 -3.11730 3.12843 0.00945 0.03539 3.11759 -3.08844 -0.00623 -3.11826 0.02198 -0.00389 3.13635 3.08076 -0.06207 -0.00203 3.13832 -0.00455 -3.13826 3.13840 0.00469 0.00757 3.14127 -3.13276 0.00094 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000915 0.000171 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.302167e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4703 1.3664 1.4649 1.3754 1.3954 1.3851 1.2234 1.3356 1.4586 1.0097 1.5132 1.5073 1.3891 1.3804 1.38 1.0915 1.0914 1.092 1.0911 1.0914 1.0915 1.3983 1.4052 1.0823 1.3935 1.0829 1.0831 1.0881 1.092 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.2399 106.9134 117.023 121.3284 118.4968 120.1715 104.8718 108.8279 108.9185 109.164 109.1522 115.386 110.7738 128.6405 120.5792 109.2228 128.373 122.3894 109.5892 109.6322 109.8118 109.1146 109.3625 109.3141 109.9219 109.5746 109.5324 109.4961 109.4799 108.8169 121.162 120.207 118.5432 116.8045 121.3174 121.878 120.2098 118.6032 121.1869 121.4712 119.2258 119.3015 122.9806 110.7472 126.2686 108.1856 110.9566 110.8656 108.9606 108.9466 108.8819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 13.4933 -103.2118 130.2272 -8.7629 172.1777 -13.5295 102.9444 -130.1028 8.6751 -172.7202 -69.8462 113.6091 -6.7915 173.8604 178.8118 -0.5099 -1.8593 178.819 -178.9729 61.5522 -59.5691 1.7093 -117.7655 121.1131 177.2311 -63.0349 57.0817 63.3039 -176.9621 -56.8455 -60.0195 59.7145 179.8311 -57.1418 63.2316 -177.4687 56.8272 177.2006 -63.4997 -179.8431 -59.4697 59.83 0.0973 -178.6073 179.244 0.5394 2.025 178.6258 -176.9535 -0.3527 -178.6651 1.2605 -0.2254 179.7002 176.515 -3.5557 -0.1192 179.81 -0.2569 -179.8061 179.818 0.2688 0.4321 179.9809 -179.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0243968330 PCM SMD-Coulomb. 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2.074127 7.266877 6.214789 7.572096 7.342230 7.929911 5.591946 8.336536 6.555821 7.858659 3.307844 1.088093 8.407526 6.835664 7.098221 8.090342 7.480146 8.937510 9.398331 6.428819 8.651464 2.311395 0.000000 4.895667 7.045878 4.032616 2.879958 2.111677 6.022287 5.349457 6.631964 5.849092 6.755208 5.050464 7.542022 6.170574 7.312894 2.775419 1.091986 6.875744 5.258059 5.610446 7.115671 6.274376 7.679620 8.548047 6.304831 8.202895 2.860893 1.774403 0.000000 5.707851 7.681678 4.012404 2.859817 2.110413 6.925902 5.748928 6.987424 6.783890 7.880510 5.072923 7.617739 5.872198 7.096449 2.761272 1.091796 7.824752 6.404645 6.299092 8.164294 7.584474 8.815654 8.637588 5.731721 7.821466 2.875523 1.774093 1.776543 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.9926,-.4876;-2.7671,-.2654,.1136;1.6794,.8179,-.7951;2.0254,-.2259,1.2176;3.5181,-.4249,-.4988;-1.9575,-1.4756,-.0476;-.6342,.3557,-.2662;-1.8998,.8019,.0925;-1.805,-2.1539,1.2965;-2.5545,-2.3283,-1.1377;.4183,1.2423,-.375;-2.1713,2.1314,.3439;.1794,2.597,-.1237;-1.0979,3.0307,.2255;2.396,.0149,.0768;4.4606,-1.2707,.225;-2.7838,-2.474,1.658;-1.1582,-3.0272,1.1952;-1.3636,-1.4588,2.0139;-2.6209,-1.7552,-2.0638;-1.9288,-3.2081,-1.2979;-3.5523,-2.6555,-.8399;-3.1653,2.4607,.6175;1.005,3.2929,-.2058;-1.2664,4.0833,.4172;3.7004,-.1675,-1.4579;5.2991,-1.4861,-.4341;3.9924,-2.2113,.5226;4.8324,-.7633,1.1174; 0.7751576 0.4086603 0.3000062 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 2.89526274e-01 -1.12411422e+00 -1.16921127e+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 8 8 8 8 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 -0.011112510 0.010106959 -0.003347537 0.015398409 -0.000625811 0.003282526 -0.001536370 0.002543778 -0.012844790 0.001905013 -0.003363702 0.016815419 -0.003935303 0.001782729 -0.003663366 0.005974145 0.014337914 0.000773306 -0.001967535 -0.006023074 -0.000734822 -0.003121583 -0.007718227 0.000071861 -0.000054439 0.002975916 0.004403806 0.001858976 0.002617800 -0.004404368 0.007257867 -0.005289958 0.002165895 0.004676215 -0.002770759 0.001049630 -0.003915673 -0.003512228 -0.002393565 0.001188730 -0.005253195 0.001115219 -0.006276882 0.003452322 -0.004832928 -0.006773019 0.001919687 0.004375171 0.002074732 -0.000722732 -0.000726060 -0.001443505 0.000688700 -0.001563934 -0.000821059 -0.002409248 -0.000680710 -0.001042428 -0.002374579 0.000493843 -0.001919696 0.000793504 0.000790220 0.001604593 -0.000550040 0.001589762 0.000976546 0.000503390 0.000218812 -0.001504567 0.000845414 0.000017587 0.000162696 -0.001433311 0.000089181 0.002136567 -0.000500434 -0.001864032 -0.001625330 -0.001299363 -0.001236989 0.000020257 0.002339033 -0.000243082 0.001815154 -0.001060485 0.001283945 0.016815419 0.004533743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -782.922276383172 -782.922285129049 -0.000008745877 -782.922285195018 -0.000000065970 -782.922285231399 -0.000000036381 -782.922285241348 -0.000000009949 -782.922285241466 -0.000000000118 -782.922285241565 -0.000000000098 -782.922285241624 -0.000000000059 -782.922285242 8 7.797818793647e+02 -4.112291560787e+03 1.408929447453e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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) PT85164.900S 2023-10-13T19:50:25.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O 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 -0.041966 -0.027809 -0.093946 -0.422920 -0.335504 -0.541107 0.896901 0.796273 -0.304154 -0.282779 -0.830016 -1.071904 0.233853 -0.185900 0.058738 -0.282813 0.184273 0.184132 0.181155 0.179977 0.183408 0.184447 0.166443 0.163778 0.170453 0.331296 0.165788 0.167359 0.172545 -0.00000 -19.18468 -19.17304 -19.17031 -19.11612 -14.35033 -10.33632 -10.30235 -10.24821 -10.24336 -10.24271 -10.19956 -10.18310 -10.18202 -10.18093 -10.16440 -10.16299 -1.13243 -1.12404 -1.04260 -1.03660 -0.94343 -0.87325 -0.80556 -0.77029 -0.73246 -0.71836 -0.70789 -0.64542 -0.63699 -0.61320 -0.59888 -0.57922 -0.54621 -0.51191 -0.50152 -0.49377 -0.48756 -0.47703 -0.45944 -0.45483 -0.43932 -0.43202 -0.41694 -0.41561 -0.40715 -0.39824 -0.39717 -0.39146 -0.38681 -0.37959 -0.37153 -0.36785 -0.36451 -0.33282 -0.32604 -0.30858 -0.27606 -0.25318 -0.22284 -0.01694 -0.00870 0.00304 0.01762 0.01946 0.02532 0.02887 0.03736 0.03993 0.04310 0.04419 0.05396 0.05778 0.06177 0.06484 0.06782 0.07340 0.07611 0.08514 0.09169 0.09766 0.09879 0.10118 0.10798 0.11078 0.11994 0.12378 0.12510 0.12953 0.13344 0.13559 0.14063 0.14216 0.14672 0.15980 0.16389 0.16527 0.17080 0.17302 0.17727 0.18106 0.18751 0.19223 0.19601 0.19802 0.20209 0.20381 0.20755 0.21087 0.21386 0.21604 0.21957 0.22639 0.22731 0.23209 0.23967 0.24343 0.24560 0.24709 0.25343 0.25904 0.26082 0.26348 0.27216 0.27289 0.27909 0.28212 0.28538 0.28889 0.30110 0.30411 0.30513 0.31178 0.32200 0.32466 0.32644 0.33397 0.34122 0.34941 0.35728 0.36043 0.36406 0.36726 0.37719 0.38202 0.39072 0.39452 0.40214 0.41913 0.42780 0.44090 0.44583 0.45028 0.45787 0.46845 0.47071 0.48478 0.50052 0.50504 0.51407 0.51792 0.53015 0.54676 0.55339 0.55849 0.55943 0.57197 0.57845 0.59337 0.60558 0.60994 0.61476 0.61862 0.63128 0.63405 0.64083 0.64309 0.65470 0.66271 0.66756 0.66915 0.67760 0.68505 0.69586 0.70359 0.70722 0.71628 0.71926 0.72985 0.73470 0.74492 0.76295 0.77375 0.77704 0.78712 0.79801 0.81703 0.83425 0.83588 0.85410 0.86502 0.86959 0.88795 0.89335 0.90728 0.90921 0.92925 0.94629 0.95995 0.97934 0.98786 0.98979 1.00824 1.02554 1.03221 1.04855 1.06230 1.07230 1.08324 1.09381 1.12706 1.13023 1.14078 1.14804 1.15819 1.16389 1.18275 1.20934 1.22088 1.23058 1.23853 1.25780 1.27256 1.28473 1.29238 1.33059 1.34213 1.34506 1.36739 1.39116 1.41615 1.43294 1.45132 1.45826 1.46076 1.47212 1.48172 1.48797 1.49984 1.50312 1.51443 1.52106 1.53981 1.54505 1.55439 1.56029 1.56873 1.57710 1.60730 1.61044 1.61919 1.63662 1.64282 1.64755 1.66344 1.67040 1.68039 1.69774 1.71269 1.71998 1.73220 1.75385 1.76409 1.77386 1.77704 1.78803 1.80228 1.81704 1.82138 1.84096 1.85908 1.86950 1.88899 1.89039 1.91385 1.92059 1.92748 1.94598 1.95783 1.95793 1.96906 1.98170 1.98868 2.00565 2.02588 2.04108 2.06844 2.06951 2.07845 2.09998 2.13600 2.16976 2.19647 2.20532 2.21329 2.23248 2.24431 2.29529 2.30934 2.31648 2.32248 2.33579 2.36698 2.42915 2.43503 2.44306 2.49244 2.50376 2.50989 2.51611 2.52542 2.52940 2.53469 2.55431 2.56696 2.57299 2.59534 2.60666 2.63572 2.64011 2.66200 2.67105 2.68404 2.68943 2.70336 2.70971 2.73135 2.73948 2.74104 2.76740 2.76877 2.78609 2.79490 2.79601 2.84939 2.86204 2.87456 2.88408 2.90548 2.91957 2.92922 2.96855 2.97669 2.99674 3.01183 3.03365 3.06269 3.08026 3.08836 3.09973 3.10426 3.10671 3.13453 3.13953 3.18305 3.19894 3.24073 3.26462 3.31210 3.35120 3.36324 3.37973 3.40097 3.42811 3.46380 3.52334 3.55632 3.58761 3.63272 3.65107 3.69569 3.75558 3.78339 3.79003 3.80975 3.83274 3.85646 3.86400 3.86803 3.94181 4.02691 4.06179 4.07507 4.11469 4.18404 4.20088 4.21248 4.24769 4.29092 4.81880 4.84143 4.89503 5.07209 5.09661 5.12168 5.14195 5.20469 5.36071 5.42026 5.46373 5.62966 5.74495 5.85159 5.92717 23.57367 23.70615 23.83811 23.91963 23.92892 23.94023 23.96313 23.98343 24.06945 24.08555 24.18207 35.60937 49.92175 49.96621 50.00204 50.00918 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 O O O O 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 -0.042741 -0.049579 -0.144483 -0.435218 -0.371639 -0.473896 0.995038 0.713521 -0.279409 -0.368033 -0.759745 -1.017523 0.122201 -0.217008 0.113797 -0.290223 0.188952 0.187999 0.182778 0.185128 0.186072 0.185824 0.169169 0.165546 0.173818 0.349334 0.172570 0.180642 0.177109 -0.00000 7.11781416e-01 -7.05453100e-01 -1.03109602e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8092 -1.7931 -2.6208 3.6547 -69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200 12.8418 2.8745 -15.7163 -0.4552 -9.4529 1.9200 125.5148 -4.0947 -13.7784 -13.1863 -35.1030 -25.6005 2.4552 -12.2936 5.7643 -1.3614 -2488.0346 -1452.4206 -382.5128 -105.9794 -103.4547 14.5364 19.7643 -30.5198 0.4777 -669.9671 -538.2230 -351.6201 22.1153 -13.5761 12.7519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -782.9222852 5.93E-9 1.075E-5 10.2115484,2.1716818,-12.3832303,-0.2313665,5.9940811,-0.7225245 C01 [X(C11H13N1O4)] -0.7921145 0.7003496 -0.9744336 -0.000021732 -0.000030088 0.000000778 -0.000012622 0.000012782 -0.000002679 -0.000023553 0.000021292 0.000009301 -0.000000044 0.000002780 0.000010506 -0.000001282 0.000003806 -0.000008303 0.000042067 0.000011753 0.000013029 -0.000007911 0.000030023 -0.000015654 0.000003366 -0.000020523 -0.000002053 -0.000000138 -0.000007829 0.000006577 -0.000003306 0.000000282 0.000007407 0.000007699 -0.000004216 0.000005258 0.000000635 0.000007776 -0.000002105 -0.000001706 -0.000002129 -0.000009463 -0.000007150 -0.000004734 -0.000012883 0.000021422 -0.000022933 -0.000022171 -0.000001095 0.000002877 0.000006645 0.000000046 -0.000005057 0.000008496 0.000000626 -0.000003941 0.000009209 -0.000000631 -0.000006464 0.000004804 0.000001104 0.000007327 0.000006141 0.000002768 0.000005306 0.000009132 0.000002983 0.000003297 0.000007738 -0.000001566 -0.000003595 -0.000008749 -0.000001530 0.000001055 -0.000012158 -0.000000982 -0.000001617 -0.000014781 -0.000001315 0.000006216 -0.000000476 0.000001414 0.000000885 0.000000956 0.000001344 -0.000001136 0.000005668 0.000001090 -0.000003195 -0.000000169 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5909,1.0417,-.5028;2.7746,.395,-.0265;-1.6599,-.8625,-.7509;-1.951,.1096,1.3059;-3.5342,.2876,-.3299;1.9059,1.5714,-.1129;.6546,-.3111,-.3209;1.9548,-.7093,-.037;1.7906,2.2055,1.2562;2.4104,2.4795,-1.2052;-.3621,-1.2409,-.4047;2.2962,-2.0316,.1619;-.0521,-2.5897,-.2051;1.2587,-2.9748,.0692;-2.3668,-.1166,.1777;-4.4757,1.0701,.463;2.7712,2.5595,1.5793;1.1021,3.0512,1.2119;1.4161,1.472,1.9734;2.4558,1.9352,-2.1497;1.7396,3.3341,-1.3091;3.4064,2.8431,-.9464;3.316,-2.323,.3775;-.8496,-3.3197,-.2676;1.4822,-4.0235,.2216;-3.7524,.0483,-1.2863;-5.3544,1.2653,-.1483;-4.0349,2.0224,.765;-4.7804,.5224,1.357; Gaussian 16 GINC-BELVIS9 VALENTIN Optimization Bendiocarb/ CONF5 water EM64L-G16RevC.01 81 C1[X(C11H13NO4)] 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5909,1.0417,-.5028;2.7746,.395,-.0265;-1.6599,-.8625,-.7509;-1.951,.1096,1.3059;-3.5342,.2876,-.3299;1.9059,1.5714,-.1129;.6546,-.3111,-.3209;1.9548,-.7093,-.037;1.7906,2.2055,1.2562;2.4104,2.4795,-1.2052;-.3621,-1.2409,-.4047;2.2962,-2.0316,.1619;-.0521,-2.5897,-.2051;1.2587,-2.9748,.0692;-2.3668,-.1166,.1777;-4.4757,1.0701,.463;2.7712,2.5595,1.5793;1.1021,3.0512,1.2119;1.4161,1.472,1.9734;2.4558,1.9352,-2.1497;1.7396,3.3341,-1.3091;3.4064,2.8431,-.9464;3.316,-2.323,.3775;-.8496,-3.3197,-.2676;1.4822,-4.0235,.2216;-3.7524,.0483,-1.2863;-5.3544,1.2653,-.1483;-4.0349,2.0224,.765;-4.7804,.5224,1.357; Optimization Bendiocarb/ CONF5 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF5/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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4703 1.3664 1.4649 1.3754 1.3954 1.3851 1.2234 1.3356 1.4586 1.0097 1.5132 1.5073 1.3891 1.3804 1.38 1.0915 1.0914 1.092 1.0911 1.0914 1.0915 1.3983 1.4052 1.0823 1.3935 1.0829 1.0831 1.0881 1.092 1.0918 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.2399 106.9134 117.023 121.3284 118.4968 120.1715 104.8718 108.8279 108.9185 109.164 109.1522 115.386 110.7738 128.6405 120.5792 109.2228 128.373 122.3894 109.5892 109.6322 109.8118 109.1146 109.3625 109.3141 109.9219 109.5746 109.5324 109.4961 109.4799 108.8169 121.162 120.207 118.5432 116.8045 121.3174 121.878 120.2098 118.6032 121.1869 121.4712 119.2258 119.3015 122.9806 110.7472 126.2686 108.1856 110.9566 110.8656 108.9606 108.9466 108.8819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 13.4933 -103.2118 130.2272 -8.7629 172.1777 -13.5295 102.9444 -130.1028 8.6751 -172.7202 -69.8462 113.6091 -6.7915 173.8604 178.8118 -0.5099 -1.8593 178.819 -178.9729 61.5522 -59.5691 1.7093 -117.7655 121.1131 177.2311 -63.0349 57.0817 63.3039 -176.9621 -56.8455 -60.0195 59.7145 179.8311 -57.1418 63.2316 -177.4687 56.8272 177.2006 -63.4997 -179.8431 -59.4697 59.83 0.0973 -178.6073 179.244 0.5394 2.025 178.6258 -176.9535 -0.3527 -178.6651 1.2605 -0.2254 179.7002 176.515 -3.5557 -0.1192 179.81 -0.2569 -179.8061 179.818 0.2688 0.4321 179.9809 -179.4953 0.0535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00196 0.00242 0.00247 0.00346 0.00353 0.01152 0.01561 0.01682 0.01735 0.01849 0.01980 0.02088 0.02295 0.02392 0.02842 0.03017 0.03868 0.04248 0.04301 0.04306 0.04446 0.05983 0.06054 0.07827 0.08274 0.09384 0.10345 0.10901 0.11112 0.11504 0.11938 0.12498 0.12724 0.12930 0.13422 0.14556 0.14936 0.16020 0.16268 0.16300 0.16940 0.17986 0.18396 0.18775 0.19008 0.19141 0.19885 0.20543 0.23477 0.23734 0.24026 0.28211 0.28958 0.29400 0.33056 0.33385 0.33523 0.33841 0.33924 0.34010 0.34068 0.34499 0.34536 0.34661 0.34961 0.35429 0.36126 0.36232 0.36360 0.36625 0.37500 0.39879 0.41157 0.45273 0.45730 0.46718 0.47469 0.51169 0.52373 0.77331 Angle between quadratic step and forces= 76.98 degrees. 1 2 0.00015626 0.00000004 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 2.77854 2.58219 2.76830 2.59905 2.63694 2.61752 2.31194 2.52399 2.75630 1.90803 2.85961 2.84843 2.62508 2.60849 2.60790 2.06265 2.06253 2.06367 2.06185 2.06249 2.06257 2.64246 2.65552 2.04526 2.63326 2.04646 2.04671 2.05620 2.06355 2.06320 1.85424 1.86599 2.04244 2.11758 2.06816 2.09739 1.83036 1.89940 1.90099 1.90527 1.90506 2.01387 1.93337 2.24520 2.10450 1.90630 2.24053 2.13610 1.91269 1.91344 1.91658 1.90441 1.90874 1.90789 1.91850 1.91244 1.91170 1.91107 1.91078 1.89921 2.11468 2.09801 2.06897 2.03862 2.11739 2.12717 2.09806 2.07002 2.11511 2.12007 2.08088 2.08220 2.14642 1.93290 2.20380 1.88820 1.93656 1.93497 1.90172 1.90148 1.90035 0.23550 -1.80139 2.27289 -0.15294 3.00507 -0.23613 1.79672 -2.27072 0.15141 -3.01454 -1.21905 1.98285 -0.11853 3.03444 3.12085 -0.00890 -0.03245 3.12098 -3.12367 1.07429 -1.03968 0.02983 -2.05540 2.11382 3.09327 -1.10017 0.99626 1.10486 -3.08857 -0.99214 -1.04754 1.04221 3.13864 -0.99731 1.10360 -3.09741 0.99182 3.09273 -1.10828 -3.13885 -1.03794 1.04423 0.00170 -3.11728 3.12840 0.00941 0.03534 3.11761 -3.08842 -0.00616 -3.11829 0.02200 -0.00393 3.13636 3.08077 -0.06206 -0.00208 3.13828 -0.00448 -3.13821 3.13842 0.00469 0.00754 3.14126 -3.13278 0.00093 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00008 -0.00012 0.00005 0.00003 -0.00012 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00005 -0.00007 -0.00002 0.00007 0.00004 0.00003 0.00003 0.00003 -0.00006 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00005 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00016 0.00014 0.00017 -0.00007 -0.00019 -0.00019 -0.00027 -0.00015 0.00016 0.00018 0.00004 0.00010 -0.00006 -0.00011 -0.00035 -0.00040 0.00038 0.00033 -0.00008 -0.00007 -0.00007 -0.00083 -0.00081 -0.00081 0.00004 0.00003 0.00002 0.00011 0.00010 0.00009 -0.00002 -0.00003 -0.00004 0.00004 0.00007 0.00006 -0.00001 0.00002 0.00001 0.00014 0.00016 0.00015 -0.00004 -0.00006 0.00007 0.00005 0.00008 0.00003 -0.00005 -0.00010 0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00007 0.00007 -0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00021 -0.00008 -0.00012 0.00005 0.00003 -0.00012 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00000 -0.00005 -0.00007 -0.00002 0.00007 0.00004 0.00003 0.00003 0.00003 -0.00006 -0.00004 0.00001 0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00005 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00005 0.00000 -0.00005 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00016 0.00014 0.00017 -0.00007 -0.00019 -0.00019 -0.00027 -0.00015 0.00016 0.00018 0.00004 0.00010 -0.00006 -0.00011 -0.00035 -0.00040 0.00038 0.00033 -0.00008 -0.00007 -0.00007 -0.00083 -0.00081 -0.00081 0.00004 0.00003 0.00002 0.00011 0.00010 0.00009 -0.00002 -0.00003 -0.00004 0.00004 0.00007 0.00006 -0.00001 0.00002 0.00001 0.00014 0.00016 0.00015 -0.00004 -0.00006 0.00007 0.00005 0.00008 0.00003 -0.00005 -0.00010 0.00002 -0.00004 0.00004 -0.00001 0.00002 0.00001 0.00007 0.00007 -0.00007 -0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00002 0.00001 2.77874 2.58211 2.76818 2.59910 2.63697 2.61739 2.31197 2.52401 2.75630 1.90803 2.85961 2.84841 2.62511 2.60849 2.60788 2.06265 2.06253 2.06367 2.06184 2.06249 2.06258 2.64246 2.65554 2.04526 2.63325 2.04646 2.04671 2.05620 2.06355 2.06320 1.85421 1.86603 2.04245 2.11757 2.06818 2.09739 1.83031 1.89933 1.90096 1.90534 1.90511 2.01389 1.93340 2.24523 2.10444 1.90625 2.24054 2.13613 1.91271 1.91343 1.91659 1.90440 1.90874 1.90788 1.91851 1.91246 1.91170 1.91107 1.91077 1.89919 2.11465 2.09799 2.06902 2.03862 2.11740 2.12716 2.09805 2.07002 2.11512 2.12006 2.08088 2.08222 2.14646 1.93290 2.20375 1.88817 1.93654 1.93499 1.90173 1.90149 1.90035 0.23566 -1.80124 2.27306 -0.15301 3.00487 -0.23632 1.79645 -2.27088 0.15157 -3.01435 -1.21900 1.98295 -0.11860 3.03432 3.12050 -0.00930 -0.03207 3.12131 -3.12375 1.07422 -1.03975 0.02901 -2.05621 2.11301 3.09331 -1.10013 0.99629 1.10497 -3.08847 -0.99205 -1.04756 1.04218 3.13860 -0.99727 1.10367 -3.09735 0.99181 3.09275 -1.10827 -3.13872 -1.03778 1.04438 0.00166 -3.11735 3.12847 0.00946 0.03543 3.11764 -3.08847 -0.00626 -3.11828 0.02196 -0.00389 3.13635 3.08079 -0.06205 -0.00201 3.13834 -0.00456 -3.13827 3.13839 0.00468 0.00756 3.14127 -3.13276 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.000551 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.093349e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 10 11 12 12 13 13 14 16 16 16 6 7 6 8 11 15 15 15 16 26 9 10 8 11 12 17 18 19 20 21 22 13 14 23 14 24 25 27 28 29 1.4703 1.3664 1.4649 1.3754 1.3954 1.3851 1.2234 1.3356 1.4586 1.0097 1.5132 1.5073 1.3891 1.3804 1.38 1.0915 1.0914 1.092 1.0911 1.0914 1.0915 1.3983 1.4052 1.0823 1.3935 1.0829 1.0831 1.0881 1.092 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 6 6 11 15 15 16 1 1 1 2 2 9 1 1 8 2 2 7 6 6 6 17 17 18 6 6 6 20 20 21 3 3 7 8 8 14 11 11 14 12 12 13 3 3 4 5 5 5 27 27 28 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 7 8 15 16 26 26 2 9 10 9 10 10 8 11 11 7 12 12 17 18 19 18 19 19 20 21 22 21 22 22 7 13 13 14 23 23 14 24 24 13 25 25 4 5 5 27 28 29 28 29 29 106.2399 106.9134 117.023 121.3284 118.4968 120.1715 104.8718 108.8279 108.9185 109.164 109.1522 115.386 110.7738 128.6405 120.5792 109.2228 128.373 122.3894 109.5892 109.6322 109.8118 109.1146 109.3625 109.3141 109.9219 109.5746 109.5324 109.4961 109.4799 108.8169 121.162 120.207 118.5432 116.8045 121.3174 121.878 120.2098 118.6032 121.1869 121.4712 119.2258 119.3015 122.9806 110.7472 126.2686 108.1856 110.9566 110.8656 108.9606 108.9466 108.8819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 6 6 8 8 8 6 6 15 15 11 11 16 16 26 26 15 15 15 26 26 26 1 1 1 2 2 2 10 10 10 1 1 1 2 2 2 9 9 9 1 1 11 11 1 1 8 8 2 2 7 7 3 3 7 7 8 8 23 23 11 11 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 6 6 6 7 7 6 6 6 8 8 11 11 15 15 15 15 15 15 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 9 10 8 11 1 9 10 7 12 7 13 4 5 3 4 3 4 27 28 29 27 28 29 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 2 12 2 12 3 13 3 13 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 13.4933 -103.2118 130.2272 -8.7629 172.1777 -13.5295 102.9444 -130.1028 8.6751 -172.7202 -69.8462 113.6091 -6.7915 173.8604 178.8118 -0.5099 -1.8593 178.819 -178.9729 61.5522 -59.5691 1.7093 -117.7655 121.1131 177.2311 -63.0349 57.0817 63.3039 -176.9621 -56.8455 -60.0195 59.7145 179.8311 -57.1418 63.2316 -177.4687 56.8272 177.2006 -63.4997 -179.8431 -59.4697 59.83 0.0973 -178.6073 179.244 0.5394 2.025 178.6258 -176.9535 -0.3527 -178.6651 1.2605 -0.2254 179.7002 176.515 -3.5557 -0.1192 179.81 -0.2569 -179.8061 179.818 0.2688 0.4321 179.9809 -179.4953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6722943916 29 29 29 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 -0.0250154846 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.326701 0.000000 2.958652 4.665887 0.000000 3.256001 4.918120 2.293535 0.000000 4.197040 6.316997 2.239027 2.283423 0.000000 1.470339 1.464922 4.364176 4.361872 5.593779 0.000000 1.366436 2.253746 2.417839 3.100489 4.231435 2.269974 0.000000 2.267887 1.375359 3.687707 4.210661 5.586523 2.282525 1.389133 0.000000 2.426501 2.427203 5.034597 4.288935 5.877747 1.513240 3.179770 3.193027 0.000000 2.423026 2.422166 5.286055 5.562698 6.396001 1.507324 3.413454 3.426430 2.552972 0.000000 2.475495 3.557817 1.395407 2.697169 3.521948 3.624674 1.380352 2.405417 4.389818 4.708352 0.000000 3.577012 2.480458 4.224986 4.892062 6.293993 3.634493 2.426527 1.380043 4.405198 4.715034 2.830721 0.000000 3.699932 4.114726 2.421969 3.629799 4.518798 4.599765 2.388572 2.755398 5.340923 5.723727 1.398332 2.441518 0.000000 4.111596 3.696294 3.694867 4.620051 5.811551 4.595659 2.759052 2.372397 5.341066 5.718332 2.420315 1.405243 1.393459 0.000000 3.248496 5.170796 1.385130 1.223428 1.335637 4.603255 3.068485 4.367367 4.882539 5.610123 2.371096 5.040941 3.408923 4.617904 0.000000 5.157932 7.298094 3.624597 2.829696 1.458570 6.427160 5.370557 6.690915 6.417581 7.224110 4.797440 7.454539 5.780050 7.028467 2.436631 0.000000 3.375351 2.695123 6.064262 5.326974 6.968911 2.142156 4.041203 3.736880 1.091507 2.808921 5.310137 4.828330 6.137641 5.932677 5.960329 7.482199 0.000000 2.690644 3.374319 5.176706 4.240664 5.613373 2.142653 3.722178 4.053177 1.091441 2.807259 4.814492 5.325676 5.929612 6.135343 4.810143 5.966378 1.778439 0.000000 2.645353 2.646704 4.725873 3.693147 5.586941 2.145380 3.003901 3.015019 1.092048 3.479509 4.022150 4.041212 4.837343 4.839929 4.478680 6.095626 1.781668 1.781081 0.000000 2.643579 2.642355 5.169399 5.890168 6.473526 2.140854 3.410926 3.421702 3.480807 1.091082 4.590557 4.593987 5.526881 5.519498 5.734480 7.457919 3.794089 3.791881 4.277365 0.000000 2.687906 3.369669 5.429544 5.554851 6.168740 2.136723 3.929517 4.244278 2.803090 1.091425 5.115260 5.591470 6.286599 6.475594 5.566022 6.848097 3.163432 2.615692 3.787738 1.782283 0.000000 3.371816 2.690490 6.279931 6.422402 7.421823 2.136220 4.232319 3.943842 2.805181 1.091467 5.583415 5.120906 6.482840 6.284289 6.584358 8.201128 2.619770 3.164099 3.790339 1.782139 1.775099 0.000000 4.418411 2.800698 5.307131 5.875446 7.364859 4.170779 3.408593 2.151421 4.858593 5.136993 3.912983 1.082306 3.428560 2.180025 6.099373 8.498905 5.057651 5.871907 4.534166 5.025874 6.110054 5.333824 0.000000 4.599179 5.195402 2.632084 3.930534 4.497067 5.616074 3.364167 3.838281 6.310360 6.718442 2.139630 3.426381 1.082940 2.162716 3.572135 5.740450 7.147527 6.825428 5.754694 6.487117 7.215443 7.520340 4.331528 0.000000 5.193807 4.610330 4.561824 5.481361 6.637343 5.620929 3.842060 3.357712 6.321856 6.722058 3.396590 2.152668 2.142898 1.083073 5.484598 7.842197 6.844063 7.153775 5.768381 6.486732 7.519592 7.226176 2.505777 2.484368 0.000000 4.523762 6.656422 2.344077 3.157185 1.009687 5.976001 4.525767 5.891221 6.468545 6.625447 3.732667 6.558066 4.671158 6.007216 2.022431 2.151097 7.554809 6.230867 6.274192 6.545756 6.399897 7.692509 7.638905 4.561480 6.801027 0.000000 5.960073 8.176358 4.305866 3.877319 2.074127 7.266877 6.214789 7.572096 7.342230 7.929911 5.591946 8.336536 6.555821 7.858659 3.307844 1.088093 8.407526 6.835664 7.098221 8.090342 7.480146 8.937510 9.398331 6.428819 8.651464 2.311395 0.000000 4.895667 7.045878 4.032616 2.879958 2.111677 6.022287 5.349457 6.631964 5.849092 6.755208 5.050464 7.542022 6.170574 7.312894 2.775419 1.091986 6.875744 5.258059 5.610446 7.115671 6.274376 7.679620 8.548047 6.304831 8.202895 2.860893 1.774403 0.000000 5.707851 7.681678 4.012404 2.859817 2.110413 6.925902 5.748928 6.987424 6.783890 7.880510 5.072923 7.617739 5.872198 7.096449 2.761272 1.091796 7.824752 6.404645 6.299092 8.164294 7.584474 8.815654 8.637588 5.731721 7.821466 2.875523 1.774093 1.776543 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.9926,-.4876;-2.7671,-.2654,.1136;1.6794,.8179,-.7951;2.0254,-.2259,1.2176;3.5181,-.4249,-.4988;-1.9575,-1.4756,-.0476;-.6342,.3557,-.2662;-1.8998,.8019,.0925;-1.805,-2.1539,1.2965;-2.5545,-2.3283,-1.1377;.4183,1.2423,-.375;-2.1713,2.1314,.3439;.1794,2.597,-.1237;-1.0979,3.0307,.2255;2.396,.0149,.0768;4.4606,-1.2707,.225;-2.7838,-2.474,1.658;-1.1582,-3.0272,1.1952;-1.3636,-1.4588,2.0139;-2.6209,-1.7552,-2.0638;-1.9288,-3.2081,-1.2979;-3.5523,-2.6555,-.8399;-3.1653,2.4607,.6175;1.005,3.2929,-.2058;-1.2664,4.0833,.4172;3.7004,-.1675,-1.4579;5.2991,-1.4861,-.4341;3.9924,-2.2113,.5226;4.8324,-.7633,1.1174; 0.7751576 0.4086603 0.3000062 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285241611 -782.922285242 1 7.797818755016e+02 -4.112291562736e+03 1.408929453265e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8972 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= 87 IRICut= 217 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.43D-14 1.11D-09 XBig12= 1.63D+02 6.82D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.43D-14 1.11D-09 XBig12= 2.82D+01 1.27D+00. 87 vectors produced by pass 2 Test12= 2.43D-14 1.11D-09 XBig12= 1.68D-01 3.36D-02. 87 vectors produced by pass 3 Test12= 2.43D-14 1.11D-09 XBig12= 6.70D-04 2.70D-03. 87 vectors produced by pass 4 Test12= 2.43D-14 1.11D-09 XBig12= 1.81D-06 1.33D-04. 77 vectors produced by pass 5 Test12= 2.43D-14 1.11D-09 XBig12= 2.71D-09 3.22D-06. 34 vectors produced by pass 6 Test12= 2.43D-14 1.11D-09 XBig12= 3.47D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 2.43D-14 1.11D-09 XBig12= 5.17D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 549 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.458 -1.459 239.893 -16.310 4.163 162.380 240.140 -0.111 243.014 -23.104 5.988 169.602 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29840.800S 2023-10-13T20:11:18.000 -19.18468 -19.17304 -19.17031 -19.11612 -14.35033 -10.33632 -10.30235 -10.24821 -10.24336 -10.24270 -10.19956 -10.18310 -10.18202 -10.18093 -10.16441 -10.16299 -1.13243 -1.12404 -1.04260 -1.03660 -0.94343 -0.87325 -0.80556 -0.77029 -0.73246 -0.71836 -0.70789 -0.64542 -0.63699 -0.61320 -0.59888 -0.57922 -0.54621 -0.51191 -0.50152 -0.49377 -0.48756 -0.47703 -0.45944 -0.45483 -0.43932 -0.43202 -0.41694 -0.41561 -0.40715 -0.39824 -0.39717 -0.39146 -0.38681 -0.37959 -0.37153 -0.36785 -0.36451 -0.33282 -0.32604 -0.30858 -0.27606 -0.25318 -0.22284 -0.01694 -0.00870 0.00304 0.01762 0.01946 0.02532 0.02887 0.03736 0.03993 0.04310 0.04419 0.05396 0.05778 0.06177 0.06484 0.06782 0.07340 0.07611 0.08514 0.09169 0.09766 0.09879 0.10118 0.10798 0.11078 0.11994 0.12378 0.12510 0.12953 0.13344 0.13559 0.14063 0.14216 0.14672 0.15980 0.16389 0.16527 0.17080 0.17302 0.17727 0.18106 0.18751 0.19223 0.19601 0.19802 0.20209 0.20381 0.20755 0.21087 0.21386 0.21604 0.21957 0.22639 0.22731 0.23209 0.23967 0.24343 0.24560 0.24709 0.25343 0.25904 0.26082 0.26348 0.27216 0.27289 0.27909 0.28212 0.28538 0.28889 0.30110 0.30411 0.30513 0.31178 0.32200 0.32466 0.32644 0.33397 0.34122 0.34941 0.35728 0.36043 0.36406 0.36726 0.37719 0.38202 0.39072 0.39452 0.40214 0.41913 0.42780 0.44090 0.44583 0.45028 0.45787 0.46845 0.47071 0.48478 0.50052 0.50504 0.51407 0.51792 0.53015 0.54676 0.55339 0.55849 0.55943 0.57197 0.57845 0.59337 0.60558 0.60994 0.61476 0.61862 0.63128 0.63405 0.64083 0.64309 0.65470 0.66271 0.66756 0.66915 0.67760 0.68505 0.69586 0.70359 0.70722 0.71628 0.71926 0.72985 0.73470 0.74492 0.76295 0.77375 0.77704 0.78712 0.79801 0.81703 0.83425 0.83588 0.85410 0.86502 0.86959 0.88795 0.89335 0.90728 0.90921 0.92925 0.94629 0.95995 0.97934 0.98786 0.98979 1.00824 1.02554 1.03221 1.04855 1.06230 1.07230 1.08324 1.09381 1.12706 1.13023 1.14078 1.14804 1.15819 1.16389 1.18275 1.20934 1.22088 1.23058 1.23853 1.25780 1.27256 1.28473 1.29238 1.33059 1.34213 1.34506 1.36739 1.39116 1.41615 1.43294 1.45132 1.45826 1.46076 1.47212 1.48172 1.48797 1.49984 1.50312 1.51443 1.52106 1.53981 1.54505 1.55439 1.56029 1.56873 1.57710 1.60730 1.61044 1.61919 1.63662 1.64282 1.64755 1.66344 1.67040 1.68039 1.69774 1.71269 1.71998 1.73220 1.75385 1.76409 1.77386 1.77704 1.78803 1.80228 1.81704 1.82138 1.84096 1.85908 1.86950 1.88899 1.89039 1.91385 1.92059 1.92748 1.94598 1.95783 1.95793 1.96906 1.98170 1.98868 2.00565 2.02588 2.04108 2.06844 2.06951 2.07845 2.09998 2.13600 2.16976 2.19647 2.20532 2.21329 2.23248 2.24431 2.29529 2.30934 2.31648 2.32248 2.33579 2.36698 2.42915 2.43503 2.44306 2.49244 2.50376 2.50989 2.51611 2.52542 2.52940 2.53469 2.55431 2.56696 2.57299 2.59534 2.60666 2.63572 2.64011 2.66200 2.67105 2.68404 2.68943 2.70336 2.70971 2.73135 2.73948 2.74104 2.76740 2.76877 2.78609 2.79490 2.79601 2.84939 2.86204 2.87456 2.88408 2.90548 2.91957 2.92922 2.96855 2.97669 2.99674 3.01183 3.03365 3.06269 3.08026 3.08836 3.09973 3.10426 3.10671 3.13453 3.13953 3.18305 3.19894 3.24073 3.26462 3.31210 3.35120 3.36324 3.37973 3.40097 3.42811 3.46380 3.52334 3.55632 3.58761 3.63272 3.65107 3.69569 3.75558 3.78339 3.79003 3.80975 3.83274 3.85646 3.86400 3.86803 3.94181 4.02691 4.06179 4.07507 4.11469 4.18404 4.20088 4.21248 4.24769 4.29092 4.81880 4.84143 4.89503 5.07209 5.09661 5.12168 5.14196 5.20469 5.36071 5.42026 5.46373 5.62966 5.74495 5.85159 5.92717 23.57367 23.70615 23.83811 23.91963 23.92892 23.94023 23.96313 23.98343 24.06945 24.08555 24.18207 35.60937 49.92175 49.96621 50.00204 50.00918 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 O O O O 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 -0.042741 -0.049579 -0.144483 -0.435218 -0.371639 -0.473896 0.995038 0.713521 -0.279409 -0.368033 -0.759745 -1.017523 0.122201 -0.217008 0.113796 -0.290223 0.188952 0.187999 0.182778 0.185128 0.186072 0.185824 0.169169 0.165546 0.173818 0.349334 0.172570 0.180642 0.177109 -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 O O O O N C C C C C C C C C C C -0.042741 -0.049579 -0.144483 -0.435218 -0.022305 -0.473896 0.995038 0.713521 0.280320 0.188991 -0.759745 -0.848354 0.287747 -0.043190 0.113796 0.240098 -0.00000 7.11782186e-01 -7.05453353e-01 -1.03109604e+00 2.32457762e+02 -1.45911755e+00 2.39893129e+02 -1.63097146e+01 4.16337269e+00 1.62379545e+02 -9.2810 -2.4291 0.0001 0.0007 0.0010 5.8881 25.9076 41.9029 53.1603 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.6104 41.7649 53.1399 65.5009 75.0870 135.4056 144.0723 216.2535 228.5464 242.0875 256.5732 272.9293 303.1165 318.8531 359.7786 361.7919 393.1961 409.1956 507.7649 520.4364 539.4653 556.2124 578.2009 611.1110 648.4413 712.1597 730.2649 752.3087 765.1925 783.4782 801.4104 816.8424 856.7724 887.5382 927.8264 945.6700 967.9981 985.8976 1010.1860 1032.1259 1063.9635 1097.7282 1130.5099 1157.2794 1174.5541 1194.3951 1216.8805 1229.0077 1240.0118 1261.5218 1266.8784 1290.1208 1386.0381 1406.8484 1412.2525 1451.9942 1458.5473 1462.1337 1474.0651 1475.8691 1477.7640 1482.7523 1491.4952 1508.6999 1529.9083 1639.2313 1662.8359 1701.4154 3044.2139 3047.3088 3050.4088 3106.6609 3123.2570 3124.8957 3130.5154 3131.2675 3156.0401 3187.5333 3201.9268 3209.3597 3618.4920 4.1361 4.4211 4.6343 4.1304 1.6431 1.8336 4.0869 2.2882 1.2741 3.5940 3.8158 1.2553 5.2369 2.7647 4.6093 4.4691 2.4671 1.3181 3.9019 4.1507 4.2809 4.9624 4.7029 6.2084 5.6992 6.8104 1.7731 7.0047 7.9816 4.1907 4.2423 5.0442 5.9272 1.4677 3.7283 1.4573 1.2881 2.0747 1.3215 4.0822 1.8779 3.7006 2.2458 1.2808 1.3751 1.7483 2.6387 3.5944 2.3235 2.2982 2.9903 2.8088 4.7408 1.3569 1.3135 1.2236 1.0422 1.0519 1.0388 1.1019 1.0539 2.8034 1.2573 2.4842 1.9956 9.4278 8.3163 9.9145 1.0342 1.0352 1.0348 1.1061 1.1044 1.1038 1.1047 1.1036 1.1024 1.0882 1.0930 1.0967 1.0792 0.0016 0.0045 0.0077 0.0104 0.0055 0.0198 0.0500 0.0630 0.0392 0.1241 0.1480 0.0551 0.2835 0.1656 0.3515 0.3447 0.2247 0.1300 0.5927 0.6624 0.7340 0.9045 0.9264 1.3661 1.4119 2.0351 0.5571 2.3358 2.7535 1.5156 1.6053 1.9830 2.5635 0.6812 1.8910 0.7678 0.7112 1.1882 0.7945 2.5622 1.2525 2.6273 1.6911 1.0106 1.1177 1.4694 2.3021 3.1988 2.1049 2.1549 2.8277 2.7544 5.3661 1.5823 1.5435 1.5199 1.3063 1.3249 1.3299 1.4142 1.3561 3.6314 1.6479 3.3315 2.7521 14.9259 13.5481 16.9098 5.6468 5.6640 5.6733 6.2898 6.3471 6.3506 6.3784 6.3751 6.4695 6.5145 6.6026 6.6554 8.3251 0.3104 22.0617 6.2542 3.5960 17.2821 3.3587 2.8343 2.6034 0.6977 0.5046 1.9254 1.2167 2.9401 0.2523 16.8576 16.5449 44.1674 133.0385 14.8042 2.9648 4.8585 6.0353 3.6301 6.7420 1.2614 6.6370 83.6976 4.5696 42.5592 59.9876 51.3530 74.5397 41.3111 12.0267 132.1665 4.8099 3.4166 77.4036 3.6321 178.2818 102.9506 57.5694 397.4897 0.4237 149.7152 9.2766 298.7173 75.7736 537.9361 288.0924 66.9342 109.3946 14.6961 51.6277 31.4855 78.2992 0.0636 1.0001 26.0241 8.0995 21.4925 270.7378 150.3640 325.5801 242.5397 16.1574 22.7109 1036.7533 8.7650 45.3187 5.6900 31.4439 22.4020 1.1557 25.5897 28.6652 15.1440 4.6837 3.2112 1.7168 165.0930 -0.07 -0.05 0.01 -0.04 0.03 0.07 -0.03 -0.13 -0.08 0.09 0.10 0.02 0.07 0.04 0.01 -0.10 -0.01 -0.01 -0.03 -0.05 0.00 0.00 -0.01 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -782.9222852 6.765E-9 1.074E-5 0.2285385 0.244017 -782.6782683 -782.6773241 -782.7378107 10.2115464,2.1716784,-12.3832248,-0.2313601,5.9940788,-0.7225226 C01 [X(C11H13N1O4)] -0.7921153 0.7003498 -0.9744336 -0.8899703 -0.2996184 -0.1240731 -0.4441942 -2.2798429 0.0852595 -0.099709 0.1347301 -0.50794 -1.0929673 -0.5708566 -0.0043965 -0.5007693 -2.2072763 -0.003396 0.0067431 0.0319572 -0.4544857 -2.1031892 0.7700198 0.1905564 1.0506939 -0.9632813 -0.3179417 0.3243242 -0.3813237 -0.8615239 -1.0850313 0.1188265 -0.3442733 0.1304176 -0.7117173 -0.261375 -0.3862111 -0.1971393 -1.7267545 -1.6292636 0.3966812 -0.2688468 0.3988862 -0.7349474 0.0553569 -0.3498582 0.1067446 -0.7821768 1.1653199 0.2391563 0.0120633 0.2734621 1.9580188 0.0857866 0.0399463 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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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5909,1.0417,-.5028;2.7746,.395,-.0265;-1.6599,-.8625,-.7509;-1.951,.1096,1.3059;-3.5342,.2876,-.3299;1.9059,1.5714,-.1129;.6546,-.3111,-.3209;1.9548,-.7093,-.037;1.7906,2.2055,1.2562;2.4104,2.4795,-1.2052;-.3621,-1.2409,-.4047;2.2962,-2.0316,.1619;-.0521,-2.5897,-.2051;1.2587,-2.9748,.0692;-2.3668,-.1166,.1777;-4.4757,1.0701,.463;2.7712,2.5595,1.5793;1.1021,3.0512,1.2119;1.4161,1.472,1.9734;2.4558,1.9352,-2.1497;1.7396,3.3341,-1.3091;3.4064,2.8431,-.9464;3.316,-2.323,.3775;-.8496,-3.3197,-.2676;1.4822,-4.0235,.2216;-3.7524,.0483,-1.2863;-5.3544,1.2653,-.1483;-4.0349,2.0224,.765;-4.7804,.5224,1.357; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF5/o #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 Bendiocarb/ CONF5 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6722943916 29 29 29 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 -0.0250154846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326701 0.000000 2.958652 4.665887 0.000000 3.256001 4.918120 2.293535 0.000000 4.197040 6.316997 2.239027 2.283423 0.000000 1.470339 1.464922 4.364176 4.361872 5.593779 0.000000 1.366436 2.253746 2.417839 3.100489 4.231435 2.269974 0.000000 2.267887 1.375359 3.687707 4.210661 5.586523 2.282525 1.389133 0.000000 2.426501 2.427203 5.034597 4.288935 5.877747 1.513240 3.179770 3.193027 0.000000 2.423026 2.422166 5.286055 5.562698 6.396001 1.507324 3.413454 3.426430 2.552972 0.000000 2.475495 3.557817 1.395407 2.697169 3.521948 3.624674 1.380352 2.405417 4.389818 4.708352 0.000000 3.577012 2.480458 4.224986 4.892062 6.293993 3.634493 2.426527 1.380043 4.405198 4.715034 2.830721 0.000000 3.699932 4.114726 2.421969 3.629799 4.518798 4.599765 2.388572 2.755398 5.340923 5.723727 1.398332 2.441518 0.000000 4.111596 3.696294 3.694867 4.620051 5.811551 4.595659 2.759052 2.372397 5.341066 5.718332 2.420315 1.405243 1.393459 0.000000 3.248496 5.170796 1.385130 1.223428 1.335637 4.603255 3.068485 4.367367 4.882539 5.610123 2.371096 5.040941 3.408923 4.617904 0.000000 5.157932 7.298094 3.624597 2.829696 1.458570 6.427160 5.370557 6.690915 6.417581 7.224110 4.797440 7.454539 5.780050 7.028467 2.436631 0.000000 3.375351 2.695123 6.064262 5.326974 6.968911 2.142156 4.041203 3.736880 1.091507 2.808921 5.310137 4.828330 6.137641 5.932677 5.960329 7.482199 0.000000 2.690644 3.374319 5.176706 4.240664 5.613373 2.142653 3.722178 4.053177 1.091441 2.807259 4.814492 5.325676 5.929612 6.135343 4.810143 5.966378 1.778439 0.000000 2.645353 2.646704 4.725873 3.693147 5.586941 2.145380 3.003901 3.015019 1.092048 3.479509 4.022150 4.041212 4.837343 4.839929 4.478680 6.095626 1.781668 1.781081 0.000000 2.643579 2.642355 5.169399 5.890168 6.473526 2.140854 3.410926 3.421702 3.480807 1.091082 4.590557 4.593987 5.526881 5.519498 5.734480 7.457919 3.794089 3.791881 4.277365 0.000000 2.687906 3.369669 5.429544 5.554851 6.168740 2.136723 3.929517 4.244278 2.803090 1.091425 5.115260 5.591470 6.286599 6.475594 5.566022 6.848097 3.163432 2.615692 3.787738 1.782283 0.000000 3.371816 2.690490 6.279931 6.422402 7.421823 2.136220 4.232319 3.943842 2.805181 1.091467 5.583415 5.120906 6.482840 6.284289 6.584358 8.201128 2.619770 3.164099 3.790339 1.782139 1.775099 0.000000 4.418411 2.800698 5.307131 5.875446 7.364859 4.170779 3.408593 2.151421 4.858593 5.136993 3.912983 1.082306 3.428560 2.180025 6.099373 8.498905 5.057651 5.871907 4.534166 5.025874 6.110054 5.333824 0.000000 4.599179 5.195402 2.632084 3.930534 4.497067 5.616074 3.364167 3.838281 6.310360 6.718442 2.139630 3.426381 1.082940 2.162716 3.572135 5.740450 7.147527 6.825428 5.754694 6.487117 7.215443 7.520340 4.331528 0.000000 5.193807 4.610330 4.561824 5.481361 6.637343 5.620929 3.842060 3.357712 6.321856 6.722058 3.396590 2.152668 2.142898 1.083073 5.484598 7.842197 6.844063 7.153775 5.768381 6.486732 7.519592 7.226176 2.505777 2.484368 0.000000 4.523762 6.656422 2.344077 3.157185 1.009687 5.976001 4.525767 5.891221 6.468545 6.625447 3.732667 6.558066 4.671158 6.007216 2.022431 2.151097 7.554809 6.230867 6.274192 6.545756 6.399897 7.692509 7.638905 4.561480 6.801027 0.000000 5.960073 8.176358 4.305866 3.877319 2.074127 7.266877 6.214789 7.572096 7.342230 7.929911 5.591946 8.336536 6.555821 7.858659 3.307844 1.088093 8.407526 6.835664 7.098221 8.090342 7.480146 8.937510 9.398331 6.428819 8.651464 2.311395 0.000000 4.895667 7.045878 4.032616 2.879958 2.111677 6.022287 5.349457 6.631964 5.849092 6.755208 5.050464 7.542022 6.170574 7.312894 2.775419 1.091986 6.875744 5.258059 5.610446 7.115671 6.274376 7.679620 8.548047 6.304831 8.202895 2.860893 1.774403 0.000000 5.707851 7.681678 4.012404 2.859817 2.110413 6.925902 5.748928 6.987424 6.783890 7.880510 5.072923 7.617739 5.872198 7.096449 2.761272 1.091796 7.824752 6.404645 6.299092 8.164294 7.584474 8.815654 8.637588 5.731721 7.821466 2.875523 1.774093 1.776543 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.9926,-.4876;-2.7671,-.2654,.1136;1.6794,.8179,-.7951;2.0254,-.2259,1.2176;3.5181,-.4249,-.4988;-1.9575,-1.4756,-.0476;-.6342,.3557,-.2662;-1.8998,.8019,.0925;-1.805,-2.1539,1.2965;-2.5545,-2.3283,-1.1377;.4183,1.2423,-.375;-2.1713,2.1314,.3439;.1794,2.597,-.1237;-1.0979,3.0307,.2255;2.396,.0149,.0768;4.4606,-1.2707,.225;-2.7838,-2.474,1.658;-1.1582,-3.0272,1.1952;-1.3636,-1.4588,2.0139;-2.6209,-1.7552,-2.0638;-1.9288,-3.2081,-1.2979;-3.5523,-2.6555,-.8399;-3.1653,2.4607,.6175;1.005,3.2929,-.2058;-1.2664,4.0833,.4172;3.7004,-.1675,-1.4579;5.2991,-1.4861,-.4341;3.9924,-2.2113,.5226;4.8324,-.7633,1.1174; 0.7751576 0.4086603 0.3000062 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285241639 -782.922285241590 0.000000000049 -782.922285242 2 7.797818779000e+02 -4.112291566444e+03 1.408929454575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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. PT581S 2023-10-13T20:11:44.000 -19.18468 -19.17304 -19.17031 -19.11612 -14.35033 -10.33632 -10.30235 -10.24821 -10.24336 -10.24271 -10.19956 -10.18310 -10.18202 -10.18093 -10.16440 -10.16299 -1.13243 -1.12404 -1.04260 -1.03660 -0.94343 -0.87325 -0.80556 -0.77029 -0.73246 -0.71836 -0.70789 -0.64542 -0.63699 -0.61320 -0.59888 -0.57922 -0.54621 -0.51191 -0.50152 -0.49377 -0.48756 -0.47703 -0.45944 -0.45483 -0.43932 -0.43202 -0.41694 -0.41561 -0.40715 -0.39824 -0.39717 -0.39146 -0.38681 -0.37959 -0.37153 -0.36785 -0.36451 -0.33282 -0.32604 -0.30858 -0.27606 -0.25318 -0.22284 -0.01694 -0.00870 0.00304 0.01762 0.01946 0.02532 0.02887 0.03736 0.03993 0.04310 0.04419 0.05396 0.05778 0.06177 0.06484 0.06782 0.07340 0.07611 0.08514 0.09169 0.09766 0.09879 0.10118 0.10798 0.11078 0.11994 0.12378 0.12510 0.12953 0.13344 0.13559 0.14063 0.14216 0.14672 0.15980 0.16389 0.16527 0.17080 0.17302 0.17727 0.18106 0.18751 0.19223 0.19601 0.19802 0.20209 0.20381 0.20755 0.21087 0.21386 0.21604 0.21957 0.22639 0.22731 0.23209 0.23967 0.24343 0.24560 0.24709 0.25343 0.25904 0.26082 0.26348 0.27216 0.27289 0.27909 0.28212 0.28538 0.28889 0.30110 0.30411 0.30513 0.31178 0.32200 0.32466 0.32644 0.33397 0.34122 0.34941 0.35728 0.36043 0.36406 0.36726 0.37719 0.38202 0.39072 0.39452 0.40214 0.41913 0.42780 0.44090 0.44583 0.45028 0.45787 0.46845 0.47071 0.48478 0.50052 0.50504 0.51407 0.51792 0.53015 0.54676 0.55339 0.55849 0.55943 0.57197 0.57845 0.59337 0.60558 0.60994 0.61476 0.61862 0.63128 0.63405 0.64083 0.64309 0.65470 0.66271 0.66756 0.66915 0.67760 0.68505 0.69586 0.70359 0.70722 0.71628 0.71926 0.72985 0.73470 0.74492 0.76295 0.77375 0.77704 0.78712 0.79801 0.81703 0.83425 0.83588 0.85410 0.86502 0.86959 0.88795 0.89335 0.90728 0.90921 0.92925 0.94629 0.95995 0.97934 0.98786 0.98979 1.00824 1.02554 1.03221 1.04855 1.06230 1.07230 1.08324 1.09381 1.12706 1.13023 1.14078 1.14804 1.15819 1.16389 1.18275 1.20934 1.22088 1.23058 1.23853 1.25780 1.27256 1.28473 1.29238 1.33059 1.34213 1.34506 1.36739 1.39116 1.41615 1.43294 1.45132 1.45826 1.46076 1.47212 1.48172 1.48797 1.49984 1.50312 1.51443 1.52106 1.53981 1.54505 1.55439 1.56029 1.56873 1.57710 1.60730 1.61044 1.61919 1.63662 1.64282 1.64755 1.66344 1.67040 1.68039 1.69774 1.71269 1.71998 1.73220 1.75385 1.76409 1.77386 1.77704 1.78803 1.80228 1.81704 1.82138 1.84096 1.85908 1.86950 1.88899 1.89039 1.91385 1.92059 1.92748 1.94598 1.95783 1.95793 1.96906 1.98170 1.98868 2.00565 2.02588 2.04108 2.06844 2.06951 2.07845 2.09998 2.13600 2.16976 2.19647 2.20532 2.21329 2.23248 2.24431 2.29529 2.30934 2.31648 2.32248 2.33579 2.36698 2.42915 2.43503 2.44306 2.49244 2.50376 2.50989 2.51611 2.52542 2.52940 2.53469 2.55431 2.56696 2.57299 2.59534 2.60666 2.63572 2.64011 2.66200 2.67105 2.68404 2.68943 2.70336 2.70971 2.73135 2.73948 2.74104 2.76740 2.76877 2.78609 2.79490 2.79601 2.84939 2.86204 2.87456 2.88408 2.90548 2.91957 2.92922 2.96855 2.97669 2.99674 3.01183 3.03365 3.06269 3.08026 3.08836 3.09973 3.10426 3.10671 3.13453 3.13953 3.18305 3.19894 3.24073 3.26462 3.31210 3.35120 3.36324 3.37973 3.40097 3.42811 3.46380 3.52334 3.55632 3.58761 3.63272 3.65107 3.69569 3.75558 3.78339 3.79003 3.80975 3.83274 3.85646 3.86400 3.86803 3.94181 4.02691 4.06179 4.07507 4.11469 4.18404 4.20088 4.21248 4.24769 4.29092 4.81880 4.84143 4.89503 5.07209 5.09661 5.12168 5.14196 5.20469 5.36071 5.42026 5.46373 5.62966 5.74495 5.85159 5.92717 23.57367 23.70615 23.83811 23.91963 23.92892 23.94023 23.96313 23.98343 24.06945 24.08555 24.18207 35.60937 49.92175 49.96621 50.00204 50.00918 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 O O O O 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 -0.042741 -0.049579 -0.144483 -0.435218 -0.371639 -0.473896 0.995038 0.713521 -0.279409 -0.368033 -0.759745 -1.017523 0.122201 -0.217008 0.113796 -0.290223 0.188952 0.187999 0.182778 0.185128 0.186072 0.185824 0.169169 0.165546 0.173818 0.349334 0.172570 0.180642 0.177109 -0.00000 1.8092 -1.7931 -2.6208 3.6547 -69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200 12.8418 2.8745 -15.7163 -0.4552 -9.4529 1.9200 125.5148 -4.0947 -13.7784 -13.1863 -35.1030 -25.6005 2.4552 -12.2936 5.7643 -1.3614 -2488.0346 -1452.4207 -382.5128 -105.9794 -103.4547 14.5364 19.7643 -30.5198 0.4777 -669.9672 -538.2230 -351.6202 22.1153 -13.5761 12.7519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 VALENTIN 2023-10-13T00:00:00.000 0 Wavefunction Bendiocarb/ CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9222852 RMSD=6.586e-09 Dipole=-0.7921147,0.7003497,-0.9744336 Quadrupole=10.2115478,2.1716804,-12.3832281,-0.2313642,5.9940799,-0.7225239 PG=C01 [X(C11H13N1O4)] 0 0.5908879901 1.0417113598 -0.5028141486 0 2.7745680948 0.3950291154 -0.0264955857 0 -1.6598714601 -0.8625330268 -0.7509163177 0 -1.9510178479 0.1096050453 1.3058974028 0 -3.5342236318 0.2875903444 -0.3298909461 0 1.9059065154 1.5714438781 -0.1129352176 0 0.6546388125 -0.311066026 -0.3209471147 0 1.9548284793 -0.7092933652 -0.0370244317 0 1.79060634 2.2054914281 1.2562197325 0 2.4103779877 2.4794866376 -1.2051772745 0 -0.3621144508 -1.2408848756 -0.4047407446 0 2.2962138435 -2.0315627183 0.1619162675 0 -0.0521313701 -2.5897364768 -0.2051375897 0 1.2586765256 -2.9747635294 0.0692067116 0 -2.3667998581 -0.1165864843 0.1777399681 0 -4.4757329513 1.0700875419 0.4630047646 0 2.7712471022 2.5595251516 1.5793161998 0 1.1020843548 3.0511961243 1.2118908351 0 1.4161041202 1.4720452211 1.9734174106 0 2.4557640283 1.9352388884 -2.1497380527 0 1.7395808615 3.3341450047 -1.3090973522 0 3.4064192922 2.8431404906 -0.9464136352 0 3.3160087293 -2.3229702069 0.3775226891 0 -0.8496238488 -3.3197145297 -0.2675678064 0 1.4822141973 -4.0235012073 0.2216130639 0 -3.7523572887 0.0483005553 -1.2862512796 0 -5.3544321266 1.2652826007 -0.1483330564 0 -4.034948556 2.0224155028 0.7650220695 0 -4.7804175082 0.5224439442 1.3570255524 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5909,1.0417,-.5028;2.7746,.395,-.0265;-1.6599,-.8625,-.7509;-1.951,.1096,1.3059;-3.5342,.2876,-.3299;1.9059,1.5714,-.1129;.6546,-.3111,-.3209;1.9548,-.7093,-.037;1.7906,2.2055,1.2562;2.4104,2.4795,-1.2052;-.3621,-1.2409,-.4047;2.2962,-2.0316,.1619;-.0521,-2.5897,-.2051;1.2587,-2.9748,.0692;-2.3668,-.1166,.1777;-4.4757,1.0701,.463;2.7712,2.5595,1.5793;1.1021,3.0512,1.2119;1.4161,1.472,1.9734;2.4558,1.9352,-2.1497;1.7396,3.3341,-1.3091;3.4064,2.8431,-.9464;3.316,-2.323,.3775;-.8496,-3.3197,-.2676;1.4822,-4.0235,.2216;-3.7524,.0483,-1.2863;-5.3544,1.2653,-.1483;-4.0349,2.0224,.765;-4.7804,.5224,1.357; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF5/o #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 Bendiocarb/ CONF5 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 446 A 430 A 430 680 446 59 59 1140.6722943916 29 29 29 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 -0.0250154846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326701 0.000000 2.958652 4.665887 0.000000 3.256001 4.918120 2.293535 0.000000 4.197040 6.316997 2.239027 2.283423 0.000000 1.470339 1.464922 4.364176 4.361872 5.593779 0.000000 1.366436 2.253746 2.417839 3.100489 4.231435 2.269974 0.000000 2.267887 1.375359 3.687707 4.210661 5.586523 2.282525 1.389133 0.000000 2.426501 2.427203 5.034597 4.288935 5.877747 1.513240 3.179770 3.193027 0.000000 2.423026 2.422166 5.286055 5.562698 6.396001 1.507324 3.413454 3.426430 2.552972 0.000000 2.475495 3.557817 1.395407 2.697169 3.521948 3.624674 1.380352 2.405417 4.389818 4.708352 0.000000 3.577012 2.480458 4.224986 4.892062 6.293993 3.634493 2.426527 1.380043 4.405198 4.715034 2.830721 0.000000 3.699932 4.114726 2.421969 3.629799 4.518798 4.599765 2.388572 2.755398 5.340923 5.723727 1.398332 2.441518 0.000000 4.111596 3.696294 3.694867 4.620051 5.811551 4.595659 2.759052 2.372397 5.341066 5.718332 2.420315 1.405243 1.393459 0.000000 3.248496 5.170796 1.385130 1.223428 1.335637 4.603255 3.068485 4.367367 4.882539 5.610123 2.371096 5.040941 3.408923 4.617904 0.000000 5.157932 7.298094 3.624597 2.829696 1.458570 6.427160 5.370557 6.690915 6.417581 7.224110 4.797440 7.454539 5.780050 7.028467 2.436631 0.000000 3.375351 2.695123 6.064262 5.326974 6.968911 2.142156 4.041203 3.736880 1.091507 2.808921 5.310137 4.828330 6.137641 5.932677 5.960329 7.482199 0.000000 2.690644 3.374319 5.176706 4.240664 5.613373 2.142653 3.722178 4.053177 1.091441 2.807259 4.814492 5.325676 5.929612 6.135343 4.810143 5.966378 1.778439 0.000000 2.645353 2.646704 4.725873 3.693147 5.586941 2.145380 3.003901 3.015019 1.092048 3.479509 4.022150 4.041212 4.837343 4.839929 4.478680 6.095626 1.781668 1.781081 0.000000 2.643579 2.642355 5.169399 5.890168 6.473526 2.140854 3.410926 3.421702 3.480807 1.091082 4.590557 4.593987 5.526881 5.519498 5.734480 7.457919 3.794089 3.791881 4.277365 0.000000 2.687906 3.369669 5.429544 5.554851 6.168740 2.136723 3.929517 4.244278 2.803090 1.091425 5.115260 5.591470 6.286599 6.475594 5.566022 6.848097 3.163432 2.615692 3.787738 1.782283 0.000000 3.371816 2.690490 6.279931 6.422402 7.421823 2.136220 4.232319 3.943842 2.805181 1.091467 5.583415 5.120906 6.482840 6.284289 6.584358 8.201128 2.619770 3.164099 3.790339 1.782139 1.775099 0.000000 4.418411 2.800698 5.307131 5.875446 7.364859 4.170779 3.408593 2.151421 4.858593 5.136993 3.912983 1.082306 3.428560 2.180025 6.099373 8.498905 5.057651 5.871907 4.534166 5.025874 6.110054 5.333824 0.000000 4.599179 5.195402 2.632084 3.930534 4.497067 5.616074 3.364167 3.838281 6.310360 6.718442 2.139630 3.426381 1.082940 2.162716 3.572135 5.740450 7.147527 6.825428 5.754694 6.487117 7.215443 7.520340 4.331528 0.000000 5.193807 4.610330 4.561824 5.481361 6.637343 5.620929 3.842060 3.357712 6.321856 6.722058 3.396590 2.152668 2.142898 1.083073 5.484598 7.842197 6.844063 7.153775 5.768381 6.486732 7.519592 7.226176 2.505777 2.484368 0.000000 4.523762 6.656422 2.344077 3.157185 1.009687 5.976001 4.525767 5.891221 6.468545 6.625447 3.732667 6.558066 4.671158 6.007216 2.022431 2.151097 7.554809 6.230867 6.274192 6.545756 6.399897 7.692509 7.638905 4.561480 6.801027 0.000000 5.960073 8.176358 4.305866 3.877319 2.074127 7.266877 6.214789 7.572096 7.342230 7.929911 5.591946 8.336536 6.555821 7.858659 3.307844 1.088093 8.407526 6.835664 7.098221 8.090342 7.480146 8.937510 9.398331 6.428819 8.651464 2.311395 0.000000 4.895667 7.045878 4.032616 2.879958 2.111677 6.022287 5.349457 6.631964 5.849092 6.755208 5.050464 7.542022 6.170574 7.312894 2.775419 1.091986 6.875744 5.258059 5.610446 7.115671 6.274376 7.679620 8.548047 6.304831 8.202895 2.860893 1.774403 0.000000 5.707851 7.681678 4.012404 2.859817 2.110413 6.925902 5.748928 6.987424 6.783890 7.880510 5.072923 7.617739 5.872198 7.096449 2.761272 1.091796 7.824752 6.404645 6.299092 8.164294 7.584474 8.815654 8.637588 5.731721 7.821466 2.875523 1.774093 1.776543 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.9926,-.4876;-2.7671,-.2654,.1136;1.6794,.8179,-.7951;2.0254,-.2259,1.2176;3.5181,-.4249,-.4988;-1.9575,-1.4756,-.0476;-.6342,.3557,-.2662;-1.8998,.8019,.0925;-1.805,-2.1539,1.2965;-2.5545,-2.3283,-1.1377;.4183,1.2423,-.375;-2.1713,2.1314,.3439;.1794,2.597,-.1237;-1.0979,3.0307,.2255;2.396,.0149,.0768;4.4606,-1.2707,.225;-2.7838,-2.474,1.658;-1.1582,-3.0272,1.1952;-1.3636,-1.4588,2.0139;-2.6209,-1.7552,-2.0638;-1.9288,-3.2081,-1.2979;-3.5523,-2.6555,-.8399;-3.1653,2.4607,.6175;1.005,3.2929,-.2058;-1.2664,4.0833,.4172;3.7004,-.1675,-1.4579;5.2991,-1.4861,-.4341;3.9924,-2.2113,.5226;4.8324,-.7633,1.1174; 0.7751576 0.4086603 0.3000062 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= 430 RedAO= T EigKep= 1.56D-06 NBF= 430 NBsUse= 429 1.00D-06 EigRej= 6.23D-07 NBFU= 429 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= 446 446 446 446 446 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.922285241639 -782.922285241592 0.000000000047 -782.922285242 2 7.797818779000e+02 -4.112291566444e+03 1.408929454575e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246319278 LenY= 4246119916 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 4.8414 256.09 0.0873 0.000 58 61 0.29075 59 60 0.64146 -782.744367610 2 Singlet-A 5.2973 234.05 0.0425 0.000 58 60 -0.19342 59 61 0.65631 59 62 -0.14569 3 Singlet-A 5.4193 228.78 0.0074 0.000 59 61 0.13668 59 62 0.66171 59 63 0.14587 4 Singlet-A 5.8465 212.07 0.0038 0.000 59 63 0.15420 59 64 0.68035 5 Singlet-A 5.9440 208.59 0.0050 0.000 59 62 -0.15291 59 63 0.62943 59 64 -0.14878 59 65 0.16245 6 Singlet-A 6.0142 206.15 0.0602 0.000 58 60 -0.21452 58 61 -0.10577 59 63 -0.17268 59 65 0.62330 7 Singlet-A 6.1005 203.24 0.4035 0.000 57 60 0.15734 58 60 0.57864 58 61 -0.14034 58 62 0.10566 59 61 0.16520 59 65 0.20837 8 Singlet-A 6.2112 199.61 0.1485 0.000 57 60 -0.10498 58 60 -0.11862 58 61 -0.30014 58 62 0.35470 59 60 0.12139 59 65 -0.11907 59 66 0.42570 9 Singlet-A 6.2338 198.89 0.0817 0.000 58 61 0.25528 58 62 -0.32406 59 60 -0.10083 59 66 0.51332 10 Singlet-A 6.2881 197.17 0.3556 0.000 58 61 0.41655 58 62 0.46406 59 60 -0.20126 59 65 0.12423 PT15159.300S 2023-10-13T20:22:22.000 -19.18468 -19.17304 -19.17031 -19.11612 -14.35033 -10.33632 -10.30235 -10.24821 -10.24336 -10.24271 -10.19956 -10.18310 -10.18202 -10.18093 -10.16440 -10.16299 -1.13243 -1.12404 -1.04260 -1.03660 -0.94343 -0.87325 -0.80556 -0.77029 -0.73246 -0.71836 -0.70789 -0.64542 -0.63699 -0.61320 -0.59888 -0.57922 -0.54621 -0.51191 -0.50152 -0.49377 -0.48756 -0.47703 -0.45944 -0.45483 -0.43932 -0.43202 -0.41694 -0.41561 -0.40715 -0.39824 -0.39717 -0.39146 -0.38681 -0.37959 -0.37153 -0.36785 -0.36451 -0.33282 -0.32604 -0.30858 -0.27606 -0.25318 -0.22284 -0.01694 -0.00870 0.00304 0.01762 0.01946 0.02532 0.02887 0.03736 0.03993 0.04310 0.04419 0.05396 0.05778 0.06177 0.06484 0.06782 0.07340 0.07611 0.08514 0.09169 0.09766 0.09879 0.10118 0.10798 0.11078 0.11994 0.12378 0.12510 0.12953 0.13344 0.13559 0.14063 0.14216 0.14672 0.15980 0.16389 0.16527 0.17080 0.17302 0.17727 0.18106 0.18751 0.19223 0.19601 0.19802 0.20209 0.20381 0.20755 0.21087 0.21386 0.21604 0.21957 0.22639 0.22731 0.23209 0.23967 0.24343 0.24560 0.24709 0.25343 0.25904 0.26082 0.26348 0.27216 0.27289 0.27909 0.28212 0.28538 0.28889 0.30110 0.30411 0.30513 0.31178 0.32200 0.32466 0.32644 0.33397 0.34122 0.34941 0.35728 0.36043 0.36406 0.36726 0.37719 0.38202 0.39072 0.39452 0.40214 0.41913 0.42780 0.44090 0.44583 0.45028 0.45787 0.46845 0.47071 0.48478 0.50052 0.50504 0.51407 0.51792 0.53015 0.54676 0.55339 0.55849 0.55943 0.57197 0.57845 0.59337 0.60558 0.60994 0.61476 0.61862 0.63128 0.63405 0.64083 0.64309 0.65470 0.66271 0.66756 0.66915 0.67760 0.68505 0.69586 0.70359 0.70722 0.71628 0.71926 0.72985 0.73470 0.74492 0.76295 0.77375 0.77704 0.78712 0.79801 0.81703 0.83425 0.83588 0.85410 0.86502 0.86959 0.88795 0.89335 0.90728 0.90921 0.92925 0.94629 0.95995 0.97934 0.98786 0.98979 1.00824 1.02554 1.03221 1.04855 1.06230 1.07230 1.08324 1.09381 1.12706 1.13023 1.14078 1.14804 1.15819 1.16389 1.18275 1.20934 1.22088 1.23058 1.23853 1.25780 1.27256 1.28473 1.29238 1.33059 1.34213 1.34506 1.36739 1.39116 1.41615 1.43294 1.45132 1.45826 1.46076 1.47212 1.48172 1.48797 1.49984 1.50312 1.51443 1.52106 1.53981 1.54505 1.55439 1.56029 1.56873 1.57710 1.60730 1.61044 1.61919 1.63662 1.64282 1.64755 1.66344 1.67040 1.68039 1.69774 1.71269 1.71998 1.73220 1.75385 1.76409 1.77386 1.77704 1.78803 1.80228 1.81704 1.82138 1.84096 1.85908 1.86950 1.88899 1.89039 1.91385 1.92059 1.92748 1.94598 1.95783 1.95793 1.96906 1.98170 1.98868 2.00565 2.02588 2.04108 2.06844 2.06951 2.07845 2.09998 2.13600 2.16976 2.19647 2.20532 2.21329 2.23248 2.24431 2.29529 2.30934 2.31648 2.32248 2.33579 2.36698 2.42915 2.43503 2.44306 2.49244 2.50376 2.50989 2.51611 2.52542 2.52940 2.53469 2.55431 2.56696 2.57299 2.59534 2.60666 2.63572 2.64011 2.66200 2.67105 2.68404 2.68943 2.70336 2.70971 2.73135 2.73948 2.74104 2.76740 2.76877 2.78609 2.79490 2.79601 2.84939 2.86204 2.87456 2.88408 2.90548 2.91957 2.92922 2.96855 2.97669 2.99674 3.01183 3.03365 3.06269 3.08026 3.08836 3.09973 3.10426 3.10671 3.13453 3.13953 3.18305 3.19894 3.24073 3.26462 3.31210 3.35120 3.36324 3.37973 3.40097 3.42811 3.46380 3.52334 3.55632 3.58761 3.63272 3.65107 3.69569 3.75558 3.78339 3.79003 3.80975 3.83274 3.85646 3.86400 3.86803 3.94181 4.02691 4.06179 4.07507 4.11469 4.18404 4.20088 4.21248 4.24769 4.29092 4.81880 4.84143 4.89503 5.07209 5.09661 5.12168 5.14196 5.20469 5.36071 5.42026 5.46373 5.62966 5.74495 5.85159 5.92717 23.57367 23.70615 23.83811 23.91963 23.92892 23.94023 23.96313 23.98343 24.06945 24.08555 24.18207 35.60937 49.92175 49.96621 50.00204 50.00918 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 O O O O 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 -0.042741 -0.049579 -0.144483 -0.435218 -0.371639 -0.473896 0.995038 0.713521 -0.279409 -0.368033 -0.759745 -1.017523 0.122201 -0.217008 0.113796 -0.290223 0.188952 0.187999 0.182778 0.185128 0.186072 0.185824 0.169169 0.165546 0.173818 0.349334 0.172570 0.180642 0.177109 -0.00000 1.8092 -1.7931 -2.6208 3.6547 -69.3719 -79.3392 -97.9300 -0.4552 -9.4529 1.9200 12.8418 2.8745 -15.7163 -0.4552 -9.4529 1.9200 125.5148 -4.0947 -13.7784 -13.1863 -35.1030 -25.6005 2.4552 -12.2936 5.7643 -1.3614 -2488.0346 -1452.4207 -382.5128 -105.9794 -103.4547 14.5364 19.7643 -30.5198 0.4777 -669.9672 -538.2230 -351.6202 22.1153 -13.5761 12.7519 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 VALENTIN 2023-10-13T00:00:00.000 0 Electronicspectrum Bendiocarb/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9222852 RMSD=6.596e-09 PG=C01 [X(C11H13N1O4)] 0 0.5908879901 1.0417113598 -0.5028141486 0 2.7745680948 0.3950291154 -0.0264955857 0 -1.6598714601 -0.8625330268 -0.7509163177 0 -1.9510178479 0.1096050453 1.3058974028 0 -3.5342236318 0.2875903444 -0.3298909461 0 1.9059065154 1.5714438781 -0.1129352176 0 0.6546388125 -0.311066026 -0.3209471147 0 1.9548284793 -0.7092933652 -0.0370244317 0 1.79060634 2.2054914281 1.2562197325 0 2.4103779877 2.4794866376 -1.2051772745 0 -0.3621144508 -1.2408848756 -0.4047407446 0 2.2962138435 -2.0315627183 0.1619162675 0 -0.0521313701 -2.5897364768 -0.2051375897 0 1.2586765256 -2.9747635294 0.0692067116 0 -2.3667998581 -0.1165864843 0.1777399681 0 -4.4757329513 1.0700875419 0.4630047646 0 2.7712471022 2.5595251516 1.5793161998 0 1.1020843548 3.0511961243 1.2118908351 0 1.4161041202 1.4720452211 1.9734174106 0 2.4557640283 1.9352388884 -2.1497380527 0 1.7395808615 3.3341450047 -1.3090973522 0 3.4064192922 2.8431404906 -0.9464136352 0 3.3160087293 -2.3229702069 0.3775226891 0 -0.8496238488 -3.3197145297 -0.2675678064 0 1.4822141973 -4.0235012073 0.2216130639 0 -3.7523572887 0.0483005553 -1.2862512796 0 -5.3544321266 1.2652826007 -0.1483330564 0 -4.034948556 2.0224155028 0.7650220695 0 -4.7804175082 0.5224439442 1.3570255524 Gaussian 16 13-Oct-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C11H13NO4)] 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5909,1.0417,-.5028;2.7746,.395,-.0265;-1.6599,-.8625,-.7509;-1.951,.1096,1.3059;-3.5342,.2876,-.3299;1.9059,1.5714,-.1129;.6546,-.3111,-.3209;1.9548,-.7093,-.037;1.7906,2.2055,1.2562;2.4104,2.4795,-1.2052;-.3621,-1.2409,-.4047;2.2962,-2.0316,.1619;-.0521,-2.5897,-.2051;1.2587,-2.9748,.0692;-2.3668,-.1166,.1777;-4.4757,1.0701,.463;2.7712,2.5595,1.5793;1.1021,3.0512,1.2119;1.4161,1.472,1.9734;2.4558,1.9352,-2.1497;1.7396,3.3341,-1.3091;3.4064,2.8431,-.9464;3.316,-2.323,.3775;-.8496,-3.3197,-.2676;1.4822,-4.0235,.2216;-3.7524,.0483,-1.2863;-5.3544,1.2653,-.1483;-4.0349,2.0224,.765;-4.7804,.5224,1.357; oldchk=/home/valentin/Almacen/Insecticides/G1/Bendiocarb/gaussian/water/CONF5/o #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 Bendiocarb/ CONF5 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 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 5.6000000 5.6000000 5.6000000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 741 A 741 1071 837 59 59 1140.6722943916 29 29 29 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 -0.0250154846 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.326701 0.000000 2.958652 4.665887 0.000000 3.256001 4.918120 2.293535 0.000000 4.197040 6.316997 2.239027 2.283423 0.000000 1.470339 1.464922 4.364176 4.361872 5.593779 0.000000 1.366436 2.253746 2.417839 3.100489 4.231435 2.269974 0.000000 2.267887 1.375359 3.687707 4.210661 5.586523 2.282525 1.389133 0.000000 2.426501 2.427203 5.034597 4.288935 5.877747 1.513240 3.179770 3.193027 0.000000 2.423026 2.422166 5.286055 5.562698 6.396001 1.507324 3.413454 3.426430 2.552972 0.000000 2.475495 3.557817 1.395407 2.697169 3.521948 3.624674 1.380352 2.405417 4.389818 4.708352 0.000000 3.577012 2.480458 4.224986 4.892062 6.293993 3.634493 2.426527 1.380043 4.405198 4.715034 2.830721 0.000000 3.699932 4.114726 2.421969 3.629799 4.518798 4.599765 2.388572 2.755398 5.340923 5.723727 1.398332 2.441518 0.000000 4.111596 3.696294 3.694867 4.620051 5.811551 4.595659 2.759052 2.372397 5.341066 5.718332 2.420315 1.405243 1.393459 0.000000 3.248496 5.170796 1.385130 1.223428 1.335637 4.603255 3.068485 4.367367 4.882539 5.610123 2.371096 5.040941 3.408923 4.617904 0.000000 5.157932 7.298094 3.624597 2.829696 1.458570 6.427160 5.370557 6.690915 6.417581 7.224110 4.797440 7.454539 5.780050 7.028467 2.436631 0.000000 3.375351 2.695123 6.064262 5.326974 6.968911 2.142156 4.041203 3.736880 1.091507 2.808921 5.310137 4.828330 6.137641 5.932677 5.960329 7.482199 0.000000 2.690644 3.374319 5.176706 4.240664 5.613373 2.142653 3.722178 4.053177 1.091441 2.807259 4.814492 5.325676 5.929612 6.135343 4.810143 5.966378 1.778439 0.000000 2.645353 2.646704 4.725873 3.693147 5.586941 2.145380 3.003901 3.015019 1.092048 3.479509 4.022150 4.041212 4.837343 4.839929 4.478680 6.095626 1.781668 1.781081 0.000000 2.643579 2.642355 5.169399 5.890168 6.473526 2.140854 3.410926 3.421702 3.480807 1.091082 4.590557 4.593987 5.526881 5.519498 5.734480 7.457919 3.794089 3.791881 4.277365 0.000000 2.687906 3.369669 5.429544 5.554851 6.168740 2.136723 3.929517 4.244278 2.803090 1.091425 5.115260 5.591470 6.286599 6.475594 5.566022 6.848097 3.163432 2.615692 3.787738 1.782283 0.000000 3.371816 2.690490 6.279931 6.422402 7.421823 2.136220 4.232319 3.943842 2.805181 1.091467 5.583415 5.120906 6.482840 6.284289 6.584358 8.201128 2.619770 3.164099 3.790339 1.782139 1.775099 0.000000 4.418411 2.800698 5.307131 5.875446 7.364859 4.170779 3.408593 2.151421 4.858593 5.136993 3.912983 1.082306 3.428560 2.180025 6.099373 8.498905 5.057651 5.871907 4.534166 5.025874 6.110054 5.333824 0.000000 4.599179 5.195402 2.632084 3.930534 4.497067 5.616074 3.364167 3.838281 6.310360 6.718442 2.139630 3.426381 1.082940 2.162716 3.572135 5.740450 7.147527 6.825428 5.754694 6.487117 7.215443 7.520340 4.331528 0.000000 5.193807 4.610330 4.561824 5.481361 6.637343 5.620929 3.842060 3.357712 6.321856 6.722058 3.396590 2.152668 2.142898 1.083073 5.484598 7.842197 6.844063 7.153775 5.768381 6.486732 7.519592 7.226176 2.505777 2.484368 0.000000 4.523762 6.656422 2.344077 3.157185 1.009687 5.976001 4.525767 5.891221 6.468545 6.625447 3.732667 6.558066 4.671158 6.007216 2.022431 2.151097 7.554809 6.230867 6.274192 6.545756 6.399897 7.692509 7.638905 4.561480 6.801027 0.000000 5.960073 8.176358 4.305866 3.877319 2.074127 7.266877 6.214789 7.572096 7.342230 7.929911 5.591946 8.336536 6.555821 7.858659 3.307844 1.088093 8.407526 6.835664 7.098221 8.090342 7.480146 8.937510 9.398331 6.428819 8.651464 2.311395 0.000000 4.895667 7.045878 4.032616 2.879958 2.111677 6.022287 5.349457 6.631964 5.849092 6.755208 5.050464 7.542022 6.170574 7.312894 2.775419 1.091986 6.875744 5.258059 5.610446 7.115671 6.274376 7.679620 8.548047 6.304831 8.202895 2.860893 1.774403 0.000000 5.707851 7.681678 4.012404 2.859817 2.110413 6.925902 5.748928 6.987424 6.783890 7.880510 5.072923 7.617739 5.872198 7.096449 2.761272 1.091796 7.824752 6.404645 6.299092 8.164294 7.584474 8.815654 8.637588 5.731721 7.821466 2.875523 1.774093 1.776543 0.000000 C11H13NO4 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 0 210.1219999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;5;1;2;3;4;17;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6403,-.9926,-.4876;-2.7671,-.2654,.1136;1.6794,.8179,-.7951;2.0254,-.2259,1.2176;3.5181,-.4249,-.4988;-1.9575,-1.4756,-.0476;-.6342,.3557,-.2662;-1.8998,.8019,.0925;-1.805,-2.1539,1.2965;-2.5545,-2.3283,-1.1377;.4183,1.2423,-.375;-2.1713,2.1314,.3439;.1794,2.597,-.1237;-1.0979,3.0307,.2255;2.396,.0149,.0768;4.4606,-1.2707,.225;-2.7838,-2.474,1.658;-1.1582,-3.0272,1.1952;-1.3636,-1.4588,2.0139;-2.6209,-1.7552,-2.0638;-1.9288,-3.2081,-1.2979;-3.5523,-2.6555,-.8399;-3.1653,2.4607,.6175;1.005,3.2929,-.2058;-1.2664,4.0833,.4172;3.7004,-.1675,-1.4579;5.2991,-1.4861,-.4341;3.9924,-2.2113,.5226;4.8324,-.7633,1.1174; 0.7751576 0.4086603 0.3000062 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= 741 RedAO= T EigKep= 1.07D-06 NBF= 741 NBsUse= 739 1.00D-06 EigRej= 6.93D-07 NBFU= 739 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= 830 830 830 830 830 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -782.926212522762 -782.977351649584 -0.051139126822 -782.977368087996 -0.000016438412 -782.977655253508 -0.000287165512 -782.977675134735 -0.000019881226 -782.977677601546 -0.000002466811 -782.977677773310 -0.000000171764 -782.977677799651 -0.000000026341 -782.977677801164 -0.000000001513 -782.977677801355 -0.000000000190 -782.977677801316 0.000000000039 -782.977677801 11 7.795260345261e+02 -4.112341252007e+03 1.409179590952e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245303870 LenY= 4244602464 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. PT12886.200S 2023-10-13T20:31:23.000 -19.18352 -19.17158 -19.16900 -19.11429 -14.34867 -10.33258 -10.29984 -10.24536 -10.24040 -10.23986 -10.19781 -10.18081 -10.17995 -10.17863 -10.16265 -10.16121 -1.12785 -1.11966 -1.03864 -1.03264 -0.94092 -0.87011 -0.80314 -0.76743 -0.73013 -0.71628 -0.70673 -0.64277 -0.63420 -0.61056 -0.59676 -0.57650 -0.54348 -0.51027 -0.49960 -0.49215 -0.48608 -0.47575 -0.45774 -0.45317 -0.43782 -0.43031 -0.41598 -0.41454 -0.40633 -0.39727 -0.39609 -0.39021 -0.38545 -0.37807 -0.37046 -0.36640 -0.36335 -0.33166 -0.32512 -0.30734 -0.27562 -0.25201 -0.22160 -0.01599 -0.00813 0.00216 0.01642 0.01786 0.02690 0.02801 0.03611 0.03858 0.04175 0.04308 0.05274 0.05667 0.06095 0.06357 0.06634 0.07205 0.07462 0.08355 0.08981 0.09560 0.09831 0.09985 0.10670 0.10870 0.11785 0.12176 0.12202 0.12703 0.13228 0.13370 0.13786 0.13935 0.14354 0.15662 0.16188 0.16255 0.16824 0.17048 0.17223 0.17803 0.18384 0.18844 0.19177 0.19398 0.19749 0.19846 0.20274 0.20409 0.20542 0.21000 0.21240 0.22067 0.22211 0.22512 0.23014 0.23260 0.23814 0.24068 0.24695 0.24961 0.25462 0.25724 0.26355 0.26466 0.27081 0.27442 0.27833 0.28134 0.28957 0.29306 0.29619 0.29713 0.30587 0.31022 0.31338 0.32055 0.32197 0.32842 0.33437 0.33988 0.34491 0.34939 0.35550 0.35780 0.36448 0.36819 0.36976 0.37545 0.38274 0.38536 0.38903 0.39352 0.39920 0.40199 0.40758 0.41246 0.42074 0.42556 0.42809 0.43740 0.44126 0.44951 0.45171 0.45670 0.46477 0.47217 0.47437 0.48442 0.48751 0.49897 0.49965 0.50669 0.51254 0.52370 0.52579 0.53621 0.54284 0.55367 0.55658 0.56017 0.56260 0.56531 0.56978 0.57286 0.57653 0.58169 0.59438 0.59677 0.60166 0.60796 0.61389 0.61675 0.62049 0.63071 0.63528 0.64349 0.64664 0.65540 0.66169 0.66461 0.67293 0.67899 0.68116 0.68398 0.69070 0.69822 0.70663 0.71164 0.71327 0.72796 0.73274 0.73493 0.73985 0.74213 0.75333 0.75968 0.76397 0.76976 0.78142 0.78964 0.79721 0.80046 0.80872 0.81816 0.82545 0.83531 0.84161 0.84932 0.85484 0.86020 0.86932 0.87325 0.88117 0.88897 0.89354 0.89705 0.90360 0.91560 0.92448 0.92897 0.94249 0.94338 0.94968 0.95254 0.96831 0.97963 0.99263 1.00303 1.00720 1.01977 1.02398 1.02891 1.03508 1.04585 1.05339 1.06070 1.06147 1.07359 1.07985 1.08570 1.09262 1.09468 1.09846 1.10142 1.10891 1.11734 1.12948 1.13650 1.13832 1.14540 1.15343 1.15813 1.17508 1.17847 1.18239 1.19014 1.19437 1.19697 1.20593 1.21283 1.22519 1.22727 1.23262 1.23890 1.24784 1.25031 1.26162 1.26877 1.26983 1.27887 1.28639 1.29669 1.30177 1.30509 1.30902 1.31588 1.32041 1.34052 1.34147 1.35671 1.36143 1.37260 1.38248 1.38416 1.39126 1.39651 1.40398 1.40854 1.41398 1.42267 1.42753 1.43469 1.44227 1.44494 1.45512 1.45862 1.46765 1.47847 1.48824 1.49104 1.49361 1.50189 1.50441 1.51811 1.52091 1.53364 1.54130 1.54449 1.55156 1.56932 1.57581 1.59148 1.60485 1.61350 1.61389 1.62863 1.64265 1.64733 1.67155 1.67298 1.69565 1.70130 1.71162 1.71931 1.73728 1.75100 1.75592 1.77076 1.79172 1.80471 1.81362 1.82027 1.83198 1.84530 1.85692 1.87825 1.89193 1.91299 1.91649 1.92442 1.94744 1.96318 1.97314 1.99224 2.01236 2.03006 2.04083 2.05046 2.05997 2.06919 2.08105 2.08911 2.09951 2.11027 2.12431 2.12863 2.13123 2.16274 2.16655 2.18684 2.19455 2.21699 2.22196 2.24555 2.25260 2.26993 2.29475 2.30304 2.33888 2.34939 2.36240 2.37968 2.39686 2.40359 2.41450 2.43210 2.45230 2.45557 2.47171 2.48094 2.49201 2.52126 2.54495 2.57107 2.59596 2.60678 2.65224 2.66484 2.70677 2.71830 2.73378 2.74512 2.76136 2.77806 2.78079 2.79480 2.79897 2.80373 2.82016 2.82125 2.82796 2.83454 2.85959 2.86422 2.87164 2.87525 2.88939 2.89652 2.90684 2.92072 2.92733 2.93734 2.95543 2.95874 2.96234 2.96736 3.00002 3.01648 3.01905 3.03508 3.04294 3.05327 3.05636 3.06346 3.07606 3.09260 3.09442 3.10550 3.11748 3.12455 3.13339 3.14665 3.15336 3.16483 3.19915 3.20759 3.22970 3.23555 3.24604 3.25193 3.26047 3.26125 3.26722 3.28546 3.29412 3.31727 3.31886 3.32563 3.33665 3.35627 3.36230 3.37243 3.38436 3.38773 3.39403 3.40244 3.41382 3.43297 3.44071 3.46552 3.47921 3.49009 3.49701 3.52754 3.53873 3.55572 3.56804 3.57595 3.59006 3.59113 3.61586 3.62205 3.63038 3.63466 3.64941 3.66103 3.67489 3.68513 3.70780 3.72681 3.73199 3.74366 3.75922 3.77676 3.78305 3.80388 3.81401 3.82184 3.83725 3.85367 3.86349 3.87699 3.90715 3.92577 3.93953 3.95288 3.96534 4.00446 4.01903 4.02996 4.03845 4.07053 4.08549 4.09348 4.11519 4.13084 4.13980 4.16555 4.17200 4.19197 4.20158 4.21588 4.23248 4.24062 4.26206 4.28216 4.28601 4.29542 4.30154 4.31408 4.32040 4.33117 4.33879 4.34066 4.34618 4.35967 4.36226 4.37290 4.38395 4.39965 4.42110 4.42841 4.43305 4.44920 4.45831 4.45994 4.46903 4.48267 4.51474 4.54303 4.55350 4.56671 4.57122 4.58326 4.58896 4.61094 4.62046 4.62290 4.64399 4.65623 4.67089 4.70441 4.72216 4.74545 4.76303 4.76862 4.78889 4.86740 4.87462 4.91683 4.92558 4.97006 5.02530 5.09325 5.11074 5.11789 5.13940 5.19499 5.24828 5.26479 5.29940 5.31900 5.35994 5.42627 5.43040 5.45286 5.46610 5.48230 5.49627 5.52749 5.53345 5.54942 5.56257 5.58389 5.59970 5.63828 5.64425 5.66713 5.69347 5.71078 5.72084 5.74263 5.75967 5.78281 5.79321 5.80250 5.81169 5.82979 5.86205 5.87743 5.88121 5.91504 5.93103 5.97102 6.00466 6.03861 6.06371 6.09339 6.10823 6.18181 6.26508 6.27955 6.30988 6.35568 6.43595 6.56100 6.60168 6.70707 6.74709 6.83351 6.96589 7.05174 7.09083 7.10885 7.13493 7.17605 7.21425 7.24752 7.25783 7.27537 7.28357 7.30848 7.31420 7.31869 7.34754 7.35831 7.36735 7.38644 7.39468 7.41339 7.44919 7.46861 7.51832 7.53982 7.54817 7.58601 7.61274 7.62842 7.65464 7.67311 7.72120 7.77426 7.80715 7.85590 7.91267 7.93989 7.94731 7.97737 8.00565 8.01294 8.01895 8.05932 8.10049 8.16086 8.16588 8.20426 8.22173 8.27550 8.30954 8.35836 8.43002 8.47988 8.52328 8.55908 8.59361 8.63765 8.77110 9.38949 10.36025 10.60587 10.78875 11.18196 11.33705 14.40531 14.43608 14.44503 14.45548 14.46320 14.47915 14.52682 14.58368 14.58527 14.62440 14.63787 14.68236 14.80453 14.88070 14.93971 14.96941 15.01803 15.12068 15.18947 15.32730 24.15505 24.21581 24.36153 24.45053 24.56285 24.97364 25.01897 25.19985 25.42188 25.43318 25.83157 36.16767 50.22756 50.28549 50.30647 50.47775 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 O O O O 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 -0.719625 -0.741338 -0.760951 -0.789945 -0.850005 0.361228 0.485113 0.525529 -0.248952 -0.281721 0.520349 -0.444478 -0.222180 -0.229719 1.190475 -0.084905 0.177817 0.181610 0.166557 0.170409 0.175608 0.173858 0.172399 0.162122 0.155020 0.272606 0.157154 0.164167 0.161797 -0.00000 1.7777 -1.8702 -2.7254 3.7531 -69.2194 -79.7484 -97.5421 -0.2248 -9.5757 1.8835 12.9506 2.4216 -15.3722 -0.2248 -9.5757 1.8835 122.9129 -5.4129 -14.0142 -12.4651 -34.3563 -26.1394 2.5939 -11.9913 5.2348 -1.2273 -2486.8663 -1460.9462 -381.5005 -101.0260 -104.9288 15.8399 19.2933 -30.7624 0.4127 -672.6529 -537.9049 -351.4238 22.2465 -13.6113 12.8191 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS9 VALENTIN 2023-10-13T00:00:00.000 0 Single Point Bendiocarb/ CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-782.9776778 RMSD=6.427e-09 Dipole=-0.7831193,0.7323189,-1.0152435 Quadrupole=10.2860049,1.8499669,-12.1359717,-0.0439382,6.0982694,-0.7162427 PG=C01 [X(C11H13N1O4)] 0 0.5908879901 1.0417113598 -0.5028141486 0 2.7745680948 0.3950291154 -0.0264955857 0 -1.6598714601 -0.8625330268 -0.7509163177 0 -1.9510178479 0.1096050453 1.3058974028 0 -3.5342236318 0.2875903444 -0.3298909461 0 1.9059065154 1.5714438781 -0.1129352176 0 0.6546388125 -0.311066026 -0.3209471147 0 1.9548284793 -0.7092933652 -0.0370244317 0 1.79060634 2.2054914281 1.2562197325 0 2.4103779877 2.4794866376 -1.2051772745 0 -0.3621144508 -1.2408848756 -0.4047407446 0 2.2962138435 -2.0315627183 0.1619162675 0 -0.0521313701 -2.5897364768 -0.2051375897 0 1.2586765256 -2.9747635294 0.0692067116 0 -2.3667998581 -0.1165864843 0.1777399681 0 -4.4757329513 1.0700875419 0.4630047646 0 2.7712471022 2.5595251516 1.5793161998 0 1.1020843548 3.0511961243 1.2118908351 0 1.4161041202 1.4720452211 1.9734174106 0 2.4557640283 1.9352388884 -2.1497380527 0 1.7395808615 3.3341450047 -1.3090973522 0 3.4064192922 2.8431404906 -0.9464136352 0 3.3160087293 -2.3229702069 0.3775226891 0 -0.8496238488 -3.3197145297 -0.2675678064 0 1.4822141973 -4.0235012073 0.2216130639 0 -3.7523572887 0.0483005553 -1.2862512796 0 -5.3544321266 1.2652826007 -0.1483330564 0 -4.034948556 2.0224155028 0.7650220695 0 -4.7804175082 0.5224439442 1.3570255524