Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Monocrotophos CONF16 water EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7949,.4691,.2209;-.7247,-.3481,-.6702;-2.7605,1.0143,-.9098;-2.6802,-.5974,.9793;-1.201,1.4435,1.1556;3.3218,-1.2789,.6129;3.6914,.8883,.1433;.4945,-.7944,-.1766;1.5087,.0719,-.205;.4449,-2.2117,.2578;2.8981,-.1904,.2207;-2.2829,1.9531,-1.8877;-3.3285,-1.6932,.3158;5.0793,.8637,.5351;1.3018,1.0673,-.5819;1.4098,-2.5727,.5912;.1006,-2.841,-.5654;-.2723,-2.3301,1.0735;3.2973,1.766,-.1545;-1.7831,2.798,-1.4146;-3.1539,2.3122,-2.428;-1.6012,1.4701,-2.5867;-2.6302,-2.2614,-.2978;-4.1528,-1.3385,-.301;-3.7186,-2.3402,1.0963;5.604,.0206,.0879;5.1998,.8083,1.6184;5.5522,1.7774,.1872; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245986/Gau-3322861.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245986/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CONF1 #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 Monocrotophos CONF16 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6147 1.5837 1.5799 1.475 1.389 1.4372 1.4358 1.2321 1.3413 1.4424 1.0071 1.3341 1.4832 1.4767 1.0843 1.0828 1.0918 1.0926 1.0896 1.0861 1.0893 1.0895 1.0889 1.0863 1.089 1.0914 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.6212 107.1395 114.6528 103.5016 118.0663 111.5509 123.2498 120.533 123.1152 122.6659 119.1097 118.1476 116.8071 112.4435 130.7079 126.425 117.2892 116.2848 112.2643 109.9068 110.1294 108.7237 108.5993 107.0643 121.7001 124.9074 113.3925 111.3154 106.736 110.7874 109.1149 109.5935 109.2224 111.6523 110.7913 106.5378 109.644 108.9186 109.2097 111.423 112.1302 108.5138 108.3705 108.0583 108.2169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 166.266 -85.8908 38.476 -64.9226 -175.617 60.5939 -51.0586 54.7492 -177.2944 -85.3682 96.7211 -50.7821 -169.7545 71.4368 52.0274 -70.4944 170.8284 -1.2997 178.7402 -178.0491 1.9908 49.2955 -72.3753 168.1477 -133.9254 104.4038 -15.0732 -177.8267 1.7979 -0.3744 179.2501 176.8596 55.7174 -62.001 -0.6801 -121.8224 120.4592 3.2133 -176.8282 -176.4146 3.544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 414 A 400 A 630 414 1117.0346699875 28 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= 400 RedAO= T EigKep= 2.91D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 25 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00154 0.00284 0.00429 0.01126 0.01238 0.01353 0.01995 0.02079 0.02358 0.02574 0.02778 0.03048 0.03319 0.05636 0.07322 0.07490 0.07724 0.07744 0.10242 0.10307 0.10712 0.10747 0.12698 0.13456 0.13689 0.15597 0.15850 0.15897 0.15964 0.15972 0.15992 0.15998 0.16014 0.16020 0.16029 0.16038 0.16060 0.16295 0.17459 0.21410 0.21785 0.22263 0.22600 0.22906 0.24143 0.24809 0.24986 0.26044 0.27441 0.31853 0.34090 0.34369 0.34558 0.34618 0.34739 0.34869 0.34908 0.34927 0.34968 0.35161 0.35249 0.35284 0.35441 0.35571 0.36899 0.39114 0.40027 0.42817 0.46509 0.47679 0.49680 0.54200 0.54238 0.58705 0.64627 0.85455 0.90344 -6.18214476e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.05876 3.00171 2.99993 2.80658 2.66499 2.75808 2.76003 2.35571 2.55138 2.75067 1.90812 2.52700 2.80744 2.79565 2.04886 2.05135 2.06812 2.06894 2.06099 2.05442 2.06065 2.05971 2.05985 2.05470 2.06471 2.06453 2.05681 1.76246 1.87863 1.99221 1.80482 2.05774 1.94730 2.16524 2.12012 2.13355 2.13121 2.07835 2.07361 2.02355 1.96399 2.29459 2.20395 2.04260 2.03663 1.94304 1.90520 1.91310 1.91582 1.91378 1.87149 2.11405 2.18000 1.98913 1.92056 1.84332 1.91439 1.92431 1.93307 1.92622 1.92159 1.91045 1.84275 1.93366 1.92457 1.92878 1.93699 1.93650 1.89259 1.89211 1.90263 1.90254 2.96542 -1.43224 0.73938 -1.11439 -3.05726 1.06808 -0.88969 0.96624 -3.08816 -1.65076 1.53431 -1.00341 -3.08009 1.12737 0.89381 -1.23579 2.97101 0.00121 -3.13895 3.13718 -0.00298 1.05775 -1.04711 -3.13607 -2.07823 2.10009 0.01113 -3.08710 0.05063 0.00089 3.13861 3.09511 0.97742 -1.06763 0.00571 -2.11198 2.12616 0.01362 -3.12947 -3.12412 0.01598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00010 -0.00005 0.00002 -0.00001 0.00004 -0.00009 -0.00003 -0.00010 -0.00000 0.00001 -0.00007 0.00013 -0.00000 -0.00000 -0.00001 0.00004 -0.00002 0.00000 0.00003 -0.00003 -0.00000 0.00001 -0.00001 0.00003 0.00002 -0.00002 -0.00009 0.00010 0.00004 -0.00010 0.00006 -0.00018 -0.00040 -0.00021 0.00008 0.00002 -0.00010 0.00030 -0.00028 -0.00000 0.00010 0.00002 -0.00011 0.00014 0.00010 -0.00012 -0.00000 -0.00013 0.00002 0.00006 0.00001 -0.00007 -0.00021 0.00004 0.00024 0.00007 0.00001 -0.00015 0.00003 0.00001 0.00002 0.00002 -0.00003 -0.00004 0.00003 0.00011 0.00006 -0.00002 -0.00008 -0.00010 0.00074 0.00074 0.00082 -0.00331 -0.00322 -0.00327 -0.00024 -0.00028 -0.00035 0.00436 0.00408 -0.00540 -0.00539 -0.00537 0.00020 0.00015 0.00018 0.00057 0.00033 -0.00049 -0.00072 -0.00195 -0.00202 -0.00199 -0.00090 -0.00097 -0.00094 -0.00036 -0.00046 -0.00002 -0.00013 -0.00058 -0.00072 -0.00073 -0.00092 -0.00107 -0.00108 -0.00128 -0.00103 -0.00118 -0.00093 0.00004 0.00002 -0.00009 0.00005 -0.00001 0.00001 -0.00004 0.00009 0.00004 0.00010 0.00000 -0.00001 0.00007 -0.00013 0.00000 0.00000 0.00001 -0.00004 0.00002 -0.00000 -0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00010 -0.00010 -0.00004 0.00010 -0.00007 0.00017 0.00039 0.00021 -0.00008 -0.00002 0.00011 -0.00029 0.00028 0.00000 -0.00009 -0.00001 0.00011 -0.00014 -0.00009 0.00012 0.00001 0.00013 -0.00002 -0.00005 -0.00001 0.00006 0.00020 -0.00005 -0.00024 -0.00006 -0.00001 0.00015 -0.00003 -0.00000 -0.00002 -0.00002 0.00003 0.00004 -0.00005 -0.00009 -0.00006 0.00002 0.00008 0.00010 -0.00067 -0.00067 -0.00075 0.00333 0.00323 0.00329 0.00024 0.00028 0.00034 -0.00414 -0.00387 0.00534 0.00534 0.00531 -0.00018 -0.00013 -0.00017 -0.00059 -0.00035 0.00059 0.00082 0.00156 0.00163 0.00159 0.00038 0.00046 0.00042 0.00033 0.00046 0.00001 0.00014 0.00057 0.00071 0.00072 0.00090 0.00104 0.00105 0.00135 0.00111 0.00122 0.00098 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00007 0.00008 0.00008 0.00002 0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00021 0.00020 -0.00006 -0.00005 -0.00006 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00010 0.00010 -0.00039 -0.00039 -0.00040 -0.00052 -0.00051 -0.00052 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00007 0.00005 0.00005 3.05876 3.00172 2.99993 2.80658 2.66499 2.75808 2.76003 2.35571 2.55139 2.75067 1.90812 2.52700 2.80744 2.79565 2.04886 2.05135 2.06812 2.06894 2.06099 2.05442 2.06065 2.05971 2.05985 2.05470 2.06471 2.06454 2.05681 1.76246 1.87863 1.99222 1.80482 2.05774 1.94730 2.16524 2.12011 2.13354 2.13122 2.07835 2.07361 2.02356 1.96399 2.29459 2.20395 2.04260 2.03663 1.94303 1.90520 1.91310 1.91582 1.91378 1.87149 2.11406 2.18000 1.98913 1.92056 1.84332 1.91439 1.92431 1.93307 1.92623 1.92159 1.91045 1.84275 1.93366 1.92457 1.92877 1.93697 1.93651 1.89259 1.89211 1.90263 1.90254 2.96549 -1.43216 0.73946 -1.11437 -3.05725 1.06810 -0.88970 0.96624 -3.08817 -1.65055 1.53452 -1.00347 -3.08014 1.12731 0.89383 -1.23577 2.97102 0.00119 -3.13898 3.13728 -0.00288 1.05736 -1.04750 -3.13647 -2.07875 2.09957 0.01061 -3.08713 0.05063 0.00087 3.13862 3.09510 0.97741 -1.06764 0.00569 -2.11200 2.12613 0.01369 -3.12939 -3.12408 0.01603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000875 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.099783e-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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6186 1.5884 1.5875 1.4852 1.4103 1.4595 1.4605 1.2466 1.3501 1.4556 1.0097 1.3372 1.4856 1.4794 1.0842 1.0855 1.0944 1.0948 1.0906 1.0872 1.0904 1.09 1.09 1.0873 1.0926 1.0925 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9817 107.6374 114.1455 103.4085 117.9 111.5722 124.0592 121.4738 122.2432 122.1096 119.0807 118.809 115.9411 112.5286 131.4703 126.2771 117.0321 116.6905 111.328 109.1599 109.6128 109.7684 109.6515 107.2284 121.1263 124.9047 113.969 110.0403 105.6143 109.6866 110.255 110.7569 110.3646 110.0992 109.4608 105.5819 110.7905 110.2698 110.5107 110.9813 110.9531 108.4373 108.4101 109.0127 109.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 169.9058 -82.0612 42.3635 -63.8496 -175.1681 61.1963 -50.9755 55.3615 -176.9386 -94.5818 87.9095 -57.4913 -176.476 64.5934 51.2117 -70.8055 170.2261 0.0694 -179.8486 179.7473 -0.1708 60.6049 -59.9951 -179.6834 -119.0738 120.3261 0.6379 -176.8776 2.901 0.0508 179.8294 177.3369 56.002 -61.1704 0.3271 -121.0077 121.8198 0.7804 -179.3052 -178.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0254258354 PCM SMD-Coulomb. 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23.88508 23.91356 23.91801 23.95023 23.99169 24.23508 35.61426 49.87983 49.89250 49.90520 49.94087 50.04382 163.41048 1-A. 2.1462 -3.2708 -5.0776 6.4099 -79.5792 -77.0139 -99.3857 22.9120 -10.8969 5.1054 5.7471 8.3124 -14.0595 22.9120 -10.8969 5.1054 8.5111 -23.9815 -16.3994 38.1157 -66.4115 -4.4259 -0.8510 3.6196 -15.0831 10.2240 -3561.0839 -894.1022 -381.7332 355.6936 -97.0847 52.2012 27.2488 -28.6870 18.3386 -735.5133 -734.5849 -222.7946 14.0962 -33.3491 -7.3256 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 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5.295666 2.262053 0.000000 2.676861 1.410252 3.838432 3.393283 3.155602 2.984488 3.645714 0.000000 3.452802 2.329569 4.517064 4.480441 3.486658 2.419326 2.373668 1.337229 0.000000 3.446141 2.408604 4.679238 3.488996 4.063145 3.065078 4.520255 1.485632 2.574199 0.000000 4.839257 3.749266 5.987005 5.720069 4.683846 1.246590 1.350133 2.513534 1.479393 3.197392 0.000000 2.659734 3.065967 1.459515 3.893026 3.312475 7.059932 6.555570 4.346651 4.669300 5.468724 6.114250 0.000000 2.669710 3.109516 3.037135 1.460547 3.914752 6.654121 7.550845 3.948869 5.204346 3.710247 6.426049 4.412783 0.000000 7.064648 6.084153 8.127792 8.062376 6.625739 2.773194 1.455589 4.948453 3.755745 5.596303 2.455770 8.001246 8.860325 0.000000 3.383759 2.466154 4.189831 4.700380 3.283905 3.338362 2.528855 2.069195 1.084211 3.498516 2.192038 4.043862 5.519518 3.983778 0.000000 4.402216 3.348291 5.696933 4.471740 4.797459 2.316979 4.187112 2.135080 2.766022 1.085528 2.841850 6.405314 4.733120 5.039774 3.826198 0.000000 3.814109 2.636003 4.767059 3.725591 4.734482 3.786017 5.231877 2.114724 3.254972 1.094401 3.937519 5.549809 3.522934 6.302926 4.082793 1.783169 0.000000 3.196421 2.682068 4.551172 2.830851 3.755870 3.804218 5.239143 2.120777 3.264606 1.094838 3.949403 5.570697 3.142687 6.311869 4.093107 1.782248 1.762426 0.000000 5.473162 4.601234 6.323952 6.725282 5.038712 3.158715 1.009733 3.823525 2.486600 4.948379 2.041478 6.015371 7.599372 2.134204 2.188514 4.812809 5.625844 5.630607 0.000000 2.912482 3.500710 2.100144 4.295626 3.040551 7.098250 6.332847 4.607866 4.693140 5.856031 6.062109 1.090630 5.092941 7.745829 3.921096 6.711641 6.117947 5.929031 5.693482 0.000000 3.525218 3.999407 2.041137 4.514748 4.243002 8.097050 7.598412 5.335469 5.719119 6.367310 7.165821 1.087151 4.826880 9.038869 5.096706 7.343876 6.333164 6.434137 7.033270 1.786710 0.000000 2.958266 2.749061 2.095603 4.257710 3.720245 6.507904 5.973642 3.918560 4.146143 5.098980 5.552108 1.090448 4.638044 7.404432 3.513658 5.977225 5.094073 5.409335 5.447946 1.794858 1.787751 0.000000 2.884793 2.708450 3.322311 2.101263 4.224415 6.031388 7.044302 3.400713 4.706501 3.029088 5.869411 4.515049 1.089951 8.323029 5.124223 4.052292 2.605695 2.712407 7.158253 5.274210 5.002674 4.477987 0.000000 3.013980 3.593744 2.790895 2.093362 4.320784 7.518366 8.226023 4.672397 5.858013 4.633167 7.178080 4.103491 1.090027 9.589678 6.013125 5.690074 4.355887 4.173819 8.168153 4.884936 4.279706 4.439652 1.794316 0.000000 3.525498 4.017919 4.033519 2.041709 4.570216 7.095545 8.206697 4.639418 5.922314 4.114893 7.020797 5.448340 1.087302 9.446801 6.348197 5.024163 3.952227 3.349280 8.343305 6.071430 5.838931 5.715646 1.786437 1.789112 0.000000 7.579338 6.424104 8.608238 8.508071 7.320945 2.808552 2.109841 5.232899 4.147755 5.717053 2.789221 8.491395 9.155969 1.092600 4.498487 5.064866 6.285867 6.540888 2.854022 8.352306 9.502739 7.795179 8.508470 9.896917 9.731138 0.000000 7.285895 6.439924 8.493432 8.150100 6.726893 2.799758 2.109419 5.226019 4.146648 5.701809 2.784873 8.512305 9.010550 1.092503 4.506555 5.043130 6.515565 6.283081 2.859634 8.223216 9.579095 8.012273 8.535151 9.815242 9.493736 1.772370 0.000000 7.632808 6.727106 8.588874 8.755279 7.095942 3.826889 2.074971 5.720291 4.441144 6.522218 3.327652 8.303797 9.616753 1.088417 4.427633 6.047257 7.221440 7.226223 2.291197 7.946360 9.313781 7.713882 9.118529 10.282859 10.258593 1.775742 1.775604 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8386,-.2901,.4745;.7546,.0453,-.6798;2.893,-1.153,-.3421;2.6286,1.0487,.7961;1.2537,-.8873,1.7021;-3.3867,1.3049,-.0474;-3.7717,-.9228,.0323;-.5057,.6286,-.4343;-1.5271,-.223,-.2936;-.4561,2.1134,-.4382;-2.9478,.1391,-.0958;2.533,-2.4396,-.9296;3.2409,1.8628,-.2506;-5.2056,-.77,.2308;-1.2949,-1.2814,-.331;-1.4431,2.5418,-.2939;-.0394,2.4564,-1.3902;.2154,2.4608,.3537;-3.3836,-1.8537,-.0156;2.1668,-3.1147,-.1553;3.4497,-2.8289,-1.3656;1.7781,-2.2922,-1.7025;2.5135,2.0742,-1.0343;4.1068,1.3403,-.6572;3.5469,2.7847,.2378;-5.6627,-.2417,-.6093;-5.4159,-.2109,1.1456;-5.6495,-1.7605,.3107; 1.1568720 0.2976397 0.2612961 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= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 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= 400 RedAO= T EigKep= 2.87D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 413 413 414 414 MxSgAt= 28 MxSgA2= 28. 1 8.44371029e-01 -1.28682703e+00 -1.99769381e+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 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002825412 -0.004519866 -0.004247627 -0.008617876 0.003053965 -0.004428394 -0.004628457 -0.003212618 0.003575847 0.001139450 0.003545477 0.006391847 0.004383304 0.007064417 0.006002335 0.007427649 -0.016899373 0.006346467 0.001708845 0.006441080 -0.001878599 0.009898319 -0.006363895 0.003151983 0.001130550 0.002704267 -0.002045384 0.000165173 -0.003790388 0.001585299 -0.011058741 0.008429225 -0.004063372 0.002623577 0.008814985 -0.009795347 -0.006876567 -0.011224149 -0.004921018 0.008010710 0.001538942 0.001096174 -0.000776213 -0.000065566 0.000347132 0.002354534 0.001010974 0.000221508 -0.001387785 0.000193197 -0.002040339 -0.002262536 0.001199658 0.000733125 -0.001203533 0.001648137 -0.000727806 0.000255330 0.000503032 0.002220736 -0.002041722 -0.000388682 0.000176108 0.000883969 -0.002595063 0.000235877 0.002812925 0.001252637 -0.000211980 -0.000547926 0.002565974 -0.000540447 0.000028935 0.000120798 0.002077221 -0.000528882 -0.002105939 -0.000777889 -0.000743773 -0.001024228 0.001967838 0.000676152 0.002103004 -0.000451294 0.016899373 0.004493502 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75836357890 -1047.75840235577 -0.000038776866 -1047.75840224369 0.000000112078 -1047.75840288890 -0.000000645214 -1047.75840290119 -0.000000012288 -1047.75840290465 -0.000000003462 -1047.75840290508 -0.000000000424 -1047.75840290507 0.000000000012 -1047.75840290505 0.000000000019 -1047.75840290507 -0.000000000024 -1047.75840291 10 1.044462752690e+03 -4.684720780387e+03 1.483762893550e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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) PT60647.600S 2024-05-16T20:09:03.000 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.664758 -0.242605 -0.277127 -0.270013 -0.407426 -0.556685 -0.253397 -0.197669 0.471948 -0.632886 -0.104782 -0.313332 -0.383905 -0.258963 0.184276 0.185668 0.196139 0.187636 0.328352 0.197912 0.190259 0.196436 0.197729 0.192959 0.190195 0.169249 0.176780 0.168495 -0.00000 -77.21666 -19.17760 -19.17105 -19.17103 -19.11006 -19.09826 -14.34532 -10.28601 -10.26611 -10.22794 -10.22658 -10.19588 -10.18320 -10.16901 -6.69641 -4.85917 -4.85852 -4.85688 -1.12402 -1.06585 -1.05327 -1.04499 -0.99451 -0.92822 -0.81329 -0.74363 -0.73452 -0.70998 -0.69984 -0.64595 -0.59413 -0.56613 -0.54169 -0.53277 -0.50945 -0.49698 -0.48183 -0.47331 -0.46636 -0.45929 -0.45560 -0.45083 -0.43978 -0.43252 -0.42146 -0.40370 -0.39378 -0.39179 -0.38850 -0.37382 -0.37047 -0.35647 -0.35143 -0.33399 -0.32638 -0.31699 -0.27832 -0.27736 -0.26191 -0.04682 -0.00209 0.01176 0.01822 0.01997 0.03120 0.03509 0.03872 0.04726 0.05373 0.05640 0.05655 0.06378 0.06538 0.07198 0.07617 0.07855 0.08570 0.08740 0.09256 0.09618 0.09815 0.10546 0.11196 0.11471 0.11622 0.12467 0.13071 0.13468 0.13810 0.13929 0.14578 0.15209 0.15515 0.16553 0.17139 0.17443 0.17809 0.18296 0.18650 0.18942 0.19737 0.20085 0.20615 0.20769 0.21148 0.22004 0.22502 0.22730 0.22796 0.23353 0.24120 0.24507 0.24715 0.25445 0.25713 0.26244 0.26798 0.27028 0.27339 0.27746 0.28315 0.29163 0.29283 0.29800 0.30246 0.30421 0.31396 0.31957 0.32329 0.33042 0.33730 0.34204 0.34725 0.35384 0.36204 0.37267 0.38467 0.39133 0.39560 0.40441 0.41336 0.41486 0.42487 0.42905 0.43933 0.45200 0.46020 0.46697 0.48300 0.48979 0.50808 0.51522 0.53661 0.54368 0.55381 0.55822 0.56561 0.57466 0.59022 0.59342 0.61065 0.61371 0.62598 0.64027 0.64678 0.65614 0.66041 0.66425 0.66917 0.67788 0.67960 0.69249 0.69632 0.70681 0.71497 0.72297 0.72807 0.73984 0.75269 0.77497 0.78852 0.79441 0.83566 0.84794 0.85381 0.85928 0.89083 0.90779 0.92622 0.93254 0.94962 0.95616 0.95959 0.98752 0.99887 1.00456 1.02053 1.03332 1.03477 1.04739 1.06016 1.07543 1.08316 1.09494 1.12857 1.13305 1.15790 1.16005 1.16948 1.18223 1.19229 1.20027 1.21410 1.23117 1.24303 1.24976 1.26879 1.27456 1.27971 1.30314 1.34096 1.37451 1.39638 1.40786 1.42203 1.44682 1.45642 1.46212 1.47701 1.48195 1.49649 1.51071 1.51596 1.53935 1.55359 1.55580 1.56230 1.56770 1.57520 1.58183 1.58960 1.60541 1.61087 1.62147 1.64036 1.65258 1.66431 1.68212 1.69320 1.69621 1.70740 1.71535 1.74600 1.74860 1.75016 1.76137 1.77415 1.78814 1.81898 1.82836 1.83145 1.84450 1.87211 1.87990 1.89670 1.91548 1.98347 1.99257 2.00312 2.00789 2.00980 2.02956 2.07172 2.07295 2.08657 2.12149 2.12762 2.15165 2.15639 2.17670 2.19327 2.23257 2.29102 2.32756 2.36790 2.40178 2.43061 2.44101 2.45341 2.47274 2.48713 2.49373 2.50028 2.50788 2.51433 2.52476 2.52756 2.53781 2.54244 2.55042 2.55906 2.57747 2.60073 2.60890 2.61958 2.63329 2.65341 2.66764 2.70905 2.72585 2.74373 2.75846 2.77084 2.78647 2.81154 2.82439 2.84359 2.84826 2.85983 2.86825 2.86990 2.88976 2.90310 2.95107 2.95372 2.96766 2.97620 2.99138 3.00392 3.00642 3.02378 3.05180 3.06373 3.07907 3.08557 3.09951 3.12654 3.13507 3.20614 3.26083 3.29408 3.33124 3.36044 3.37852 3.42646 3.44765 3.58936 3.60580 3.63805 3.65781 3.74261 3.78630 3.79329 3.80879 3.80986 3.81680 3.81857 3.87843 3.91202 3.92325 3.96753 4.00786 4.05976 4.14500 4.39291 4.85272 4.98723 4.98879 4.99702 5.01813 5.03135 5.05524 5.05977 5.08930 5.13176 5.20878 5.25228 5.25582 5.44299 5.46296 5.58765 5.77458 7.30434 13.96252 13.98509 14.10294 23.67675 23.85353 23.90214 23.90807 23.93703 23.98209 24.21808 35.59909 49.87699 49.88519 49.90259 49.94016 50.02883 163.39773 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.664742 -0.251519 -0.305276 -0.279315 -0.414720 -0.561675 -0.260334 -0.143571 0.411351 -0.617224 -0.107011 -0.305569 -0.370773 -0.258802 0.184644 0.188109 0.200966 0.190838 0.334750 0.200089 0.191735 0.198780 0.200519 0.196038 0.194258 0.174335 0.174136 0.170499 -0.00000 6.52147502e-01 -1.40022492e+00 -2.33212508e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6576 -3.5590 -5.9277 7.1100 -78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435 6.2302 9.0940 -15.3242 23.0537 -11.1574 4.3435 -3.7683 -26.8695 -19.3050 40.3064 -72.4624 -15.8867 -2.0812 4.6061 -16.6706 7.7459 -3649.5429 -887.5281 -378.6302 365.8159 -95.6834 52.8902 23.8710 -31.5246 19.1923 -746.9077 -758.4666 -222.3672 10.5026 -35.6461 -6.6128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1047.7584029 1.542E-9 4.047E-6 4.5096348,2.1888677,-6.6985025,19.5972653,2.7841048,-6.6855403 C01 [X(C7H14N1O5P1)] -0.411735 0.507635 -2.7198372 0.000000698 -0.000007875 0.000000990 0.000000952 0.000003273 -0.000004501 -0.000004721 -0.000002725 -0.000002660 0.000000794 -0.000003800 -0.000000350 -0.000001920 0.000002385 -0.000000651 0.000002610 0.000002843 0.000003353 -0.000001401 0.000010755 -0.000000617 0.000003883 -0.000003460 0.000004600 0.000000263 0.000002573 -0.000000090 0.000003041 -0.000002297 0.000003775 -0.000005668 0.000002274 -0.000003288 -0.000002170 -0.000007080 -0.000006397 0.000001876 -0.000004098 0.000003643 0.000003796 0.000007180 -0.000001160 -0.000001167 0.000000742 -0.000001715 0.000004125 0.000004086 0.000003395 0.000002489 0.000000186 0.000004742 0.000003156 0.000001832 0.000003584 -0.000003561 0.000004123 -0.000002276 -0.000004292 -0.000005322 -0.000004530 -0.000003347 -0.000009464 -0.000003435 -0.000001938 -0.000006366 -0.000002387 0.000003123 -0.000004597 0.000003025 0.000001953 -0.000006700 0.000001862 0.000003767 -0.000003591 0.000003773 -0.000001629 0.000006853 0.000001071 -0.000001506 0.000010204 -0.000000583 -0.000003205 0.000008065 -0.000003173 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8713,.4678,.234;-.7121,-.2556,-.6336;-2.8245,1.001,-.9194;-2.7339,-.6701,.9278;-1.3642,1.45,1.226;3.3158,-1.2474,.7552;3.776,.8663,.0938;.502,-.7266,-.0923;1.5399,.1134,-.1656;.3976,-2.1198,.4126;2.9259,-.1679,.2688;-2.3712,2.0007,-1.8813;-3.2907,-1.7926,.1774;5.1828,.7815,.4577;1.3511,1.0945,-.5865;1.3532,-2.4786,.7819;.0454,-2.7691,-.395;-.3473,-2.1656,1.2136;3.4279,1.7255,-.3065;-2.0428,2.9001,-1.3589;-3.2351,2.2211,-2.5034;-1.5631,1.5885,-2.4863;-2.5116,-2.2683,-.4181;-4.1014,-1.4375,-.4589;-3.6689,-2.4851,.9254;5.6854,-.009,-.1047;5.2987,.5736,1.524;5.6556,1.7349,.2291; Gaussian 16 GINC-HAMILTON12 APULGAR Optimization Monocrotophos CONF16 water EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8713,.4678,.234;-.7121,-.2556,-.6336;-2.8245,1.001,-.9194;-2.7339,-.6701,.9278;-1.3642,1.45,1.226;3.3158,-1.2474,.7552;3.776,.8663,.0938;.502,-.7266,-.0923;1.5399,.1134,-.1656;.3976,-2.1198,.4126;2.9259,-.1678,.2688;-2.3712,2.0007,-1.8813;-3.2907,-1.7926,.1774;5.1828,.7815,.4577;1.3511,1.0945,-.5865;1.3532,-2.4786,.7819;.0454,-2.7691,-.395;-.3473,-2.1656,1.2136;3.4279,1.7255,-.3065;-2.0428,2.9001,-1.3589;-3.2351,2.2211,-2.5034;-1.5631,1.5885,-2.4863;-2.5116,-2.2683,-.4181;-4.1014,-1.4375,-.4589;-3.6689,-2.4851,.9254;5.6854,-.009,-.1047;5.2987,.5736,1.524;5.6556,1.7349,.2291; Optimization Monocrotophos CONF16 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CONF16/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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6186 1.5884 1.5875 1.4852 1.4103 1.4595 1.4605 1.2466 1.3501 1.4556 1.0097 1.3372 1.4856 1.4794 1.0842 1.0855 1.0944 1.0948 1.0906 1.0872 1.0904 1.09 1.09 1.0873 1.0926 1.0925 1.0884 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9817 107.6374 114.1455 103.4085 117.9 111.5722 124.0592 121.4738 122.2432 122.1096 119.0807 118.809 115.9411 112.5286 131.4703 126.2771 117.0321 116.6905 111.328 109.1599 109.6128 109.7684 109.6515 107.2284 121.1263 124.9047 113.969 110.0403 105.6143 109.6866 110.255 110.7569 110.3646 110.0992 109.4608 105.5819 110.7905 110.2698 110.5107 110.9813 110.9531 108.4373 108.4101 109.0127 109.0074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 169.9058 -82.0612 42.3635 -63.8496 -175.1681 61.1963 -50.9755 55.3615 -176.9386 -94.5818 87.9095 -57.4913 -176.476 64.5934 51.2117 -70.8055 170.2261 0.0694 -179.8486 179.7473 -0.1708 60.6049 -59.9951 -179.6834 -119.0738 120.3261 0.6379 -176.8776 2.901 0.0508 179.8294 177.3369 56.002 -61.1704 0.3271 -121.0077 121.8198 0.7804 -179.3052 -178.9989 0.9155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00104 0.00123 0.00133 0.00183 0.00321 0.00338 0.00409 0.00467 0.01514 0.01894 0.02011 0.02167 0.03179 0.05334 0.05506 0.05526 0.05935 0.06013 0.08279 0.08292 0.08303 0.08319 0.10437 0.11009 0.11794 0.11964 0.12181 0.12436 0.12710 0.12892 0.13016 0.13572 0.13973 0.14781 0.14962 0.15093 0.16306 0.16967 0.17619 0.18531 0.18706 0.18814 0.18843 0.19215 0.19524 0.20477 0.21114 0.23548 0.26777 0.30149 0.31437 0.31706 0.33114 0.33197 0.33220 0.33336 0.33710 0.34012 0.34173 0.34506 0.34553 0.34786 0.35281 0.35517 0.35526 0.35561 0.36034 0.36762 0.38697 0.40391 0.41190 0.45837 0.46666 0.47269 0.59699 0.63267 0.70251 Angle between quadratic step and forces= 71.07 degrees. 1 2 0.00040440 0.00000011 0.00000009 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.05876 3.00171 2.99993 2.80658 2.66499 2.75808 2.76003 2.35571 2.55138 2.75067 1.90812 2.52700 2.80744 2.79565 2.04886 2.05135 2.06812 2.06894 2.06099 2.05442 2.06065 2.05971 2.05985 2.05470 2.06471 2.06453 2.05681 1.76246 1.87863 1.99221 1.80482 2.05774 1.94730 2.16524 2.12012 2.13355 2.13121 2.07835 2.07361 2.02355 1.96399 2.29459 2.20395 2.04260 2.03663 1.94304 1.90520 1.91310 1.91582 1.91378 1.87149 2.11405 2.18000 1.98913 1.92056 1.84332 1.91439 1.92431 1.93307 1.92622 1.92159 1.91045 1.84275 1.93366 1.92457 1.92878 1.93699 1.93650 1.89259 1.89211 1.90263 1.90254 2.96542 -1.43224 0.73938 -1.11439 -3.05726 1.06808 -0.88969 0.96624 -3.08816 -1.65076 1.53431 -1.00341 -3.08009 1.12737 0.89381 -1.23579 2.97101 0.00121 -3.13895 3.13718 -0.00298 1.05775 -1.04711 -3.13607 -2.07823 2.10009 0.01113 -3.08710 0.05063 0.00089 3.13861 3.09511 0.97742 -1.06763 0.00571 -2.11198 2.12616 0.01362 -3.12947 -3.12412 0.01598 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00033 0.00033 0.00033 0.00032 0.00029 0.00030 -0.00018 -0.00018 -0.00018 -0.00042 -0.00044 -0.00015 -0.00015 -0.00015 -0.00036 -0.00035 -0.00035 -0.00001 -0.00001 0.00011 0.00011 -0.00068 -0.00067 -0.00068 -0.00080 -0.00079 -0.00081 0.00001 0.00002 0.00003 0.00005 -0.00043 -0.00046 -0.00046 -0.00046 -0.00049 -0.00049 0.00010 0.00010 0.00009 0.00009 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00004 0.00004 -0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00002 -0.00000 0.00000 0.00002 0.00000 0.00033 0.00033 0.00033 0.00032 0.00029 0.00030 -0.00018 -0.00018 -0.00018 -0.00042 -0.00044 -0.00015 -0.00015 -0.00015 -0.00036 -0.00035 -0.00035 -0.00001 -0.00001 0.00011 0.00011 -0.00068 -0.00067 -0.00068 -0.00080 -0.00079 -0.00081 0.00001 0.00002 0.00003 0.00005 -0.00043 -0.00046 -0.00046 -0.00046 -0.00049 -0.00049 0.00010 0.00010 0.00009 0.00009 3.05877 3.00172 2.99992 2.80659 2.66500 2.75809 2.76003 2.35572 2.55139 2.75068 1.90812 2.52700 2.80744 2.79564 2.04886 2.05135 2.06811 2.06895 2.06099 2.05442 2.06065 2.05971 2.05985 2.05470 2.06470 2.06454 2.05681 1.76246 1.87866 1.99220 1.80482 2.05775 1.94729 2.16523 2.12015 2.13356 2.13121 2.07835 2.07362 2.02351 1.96404 2.29459 2.20395 2.04259 2.03664 1.94302 1.90520 1.91311 1.91586 1.91376 1.87149 2.11405 2.18000 1.98913 1.92056 1.84331 1.91439 1.92432 1.93307 1.92623 1.92161 1.91044 1.84275 1.93366 1.92457 1.92878 1.93695 1.93652 1.89258 1.89211 1.90265 1.90254 2.96574 -1.43190 0.73971 -1.11407 -3.05697 1.06838 -0.88987 0.96606 -3.08834 -1.65119 1.53387 -1.00356 -3.08023 1.12722 0.89346 -1.23614 2.97065 0.00120 -3.13896 3.13729 -0.00287 1.05708 -1.04778 -3.13675 -2.07903 2.09929 0.01032 -3.08709 0.05066 0.00092 3.13867 3.09468 0.97696 -1.06809 0.00525 -2.11247 2.12567 0.01372 -3.12936 -3.12403 0.01607 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001258 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.984474e-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 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6186 1.5884 1.5875 1.4852 1.4103 1.4595 1.4605 1.2466 1.3501 1.4556 1.0097 1.3372 1.4856 1.4794 1.0842 1.0855 1.0944 1.0948 1.0906 1.0872 1.0904 1.09 1.09 1.0873 1.0926 1.0925 1.0884 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9817 107.6374 114.1455 103.4085 117.9 111.5722 124.0592 121.4738 122.2432 122.1096 119.0807 118.809 115.9411 112.5286 131.4703 126.2771 117.0321 116.6905 111.328 109.1599 109.6128 109.7684 109.6515 107.2284 121.1263 124.9047 113.969 110.0403 105.6143 109.6866 110.255 110.7569 110.3646 110.0992 109.4608 105.5819 110.7905 110.2698 110.5107 110.9813 110.9531 108.4373 108.4101 109.0127 109.0074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 169.9058 -82.0612 42.3635 -63.8496 -175.1681 61.1963 -50.9755 55.3615 -176.9386 -94.5818 87.9095 -57.4913 -176.476 64.5934 51.2117 -70.8055 170.2261 0.0694 -179.8486 179.7473 -0.1708 60.6049 -59.9951 -179.6834 -119.0738 120.3261 0.6379 -176.8776 2.901 0.0508 179.8294 177.3369 56.002 -61.1704 0.3271 -121.0077 121.8198 0.7804 -179.3052 -178.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 414 A 400 A 400 630 414 59 59 1108.7471045682 28 28 28 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 -0.0254937879 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.618628 0.000000 1.588439 2.474401 0.000000 1.587492 2.587895 2.492542 0.000000 1.485178 2.606226 2.633761 2.541578 0.000000 5.488152 4.374530 6.749971 6.079602 5.422159 0.000000 5.663099 4.683069 6.679129 6.740504 5.295666 2.262053 0.000000 2.676861 1.410252 3.838432 3.393283 3.155602 2.984488 3.645714 0.000000 3.452802 2.329569 4.517064 4.480441 3.486658 2.419326 2.373668 1.337229 0.000000 3.446141 2.408604 4.679238 3.488996 4.063145 3.065078 4.520255 1.485632 2.574199 0.000000 4.839257 3.749266 5.987005 5.720069 4.683846 1.246590 1.350133 2.513534 1.479393 3.197392 0.000000 2.659734 3.065967 1.459515 3.893026 3.312475 7.059932 6.555570 4.346651 4.669300 5.468724 6.114250 0.000000 2.669710 3.109516 3.037135 1.460547 3.914752 6.654121 7.550845 3.948869 5.204346 3.710247 6.426049 4.412783 0.000000 7.064648 6.084153 8.127792 8.062376 6.625739 2.773194 1.455589 4.948453 3.755745 5.596303 2.455770 8.001246 8.860325 0.000000 3.383759 2.466154 4.189831 4.700380 3.283905 3.338362 2.528855 2.069195 1.084211 3.498516 2.192038 4.043862 5.519518 3.983778 0.000000 4.402216 3.348291 5.696933 4.471740 4.797459 2.316979 4.187112 2.135080 2.766022 1.085528 2.841850 6.405314 4.733120 5.039774 3.826198 0.000000 3.814109 2.636003 4.767059 3.725591 4.734482 3.786017 5.231877 2.114724 3.254972 1.094401 3.937519 5.549809 3.522934 6.302926 4.082793 1.783169 0.000000 3.196421 2.682068 4.551172 2.830851 3.755870 3.804218 5.239143 2.120777 3.264606 1.094838 3.949403 5.570697 3.142687 6.311869 4.093107 1.782248 1.762426 0.000000 5.473162 4.601234 6.323952 6.725282 5.038712 3.158715 1.009733 3.823525 2.486600 4.948379 2.041478 6.015371 7.599372 2.134204 2.188514 4.812809 5.625844 5.630607 0.000000 2.912482 3.500710 2.100144 4.295626 3.040551 7.098250 6.332847 4.607866 4.693140 5.856031 6.062109 1.090630 5.092941 7.745829 3.921096 6.711641 6.117947 5.929031 5.693482 0.000000 3.525218 3.999407 2.041137 4.514748 4.243002 8.097050 7.598412 5.335469 5.719119 6.367310 7.165821 1.087151 4.826880 9.038869 5.096706 7.343876 6.333164 6.434137 7.033270 1.786710 0.000000 2.958266 2.749061 2.095603 4.257710 3.720245 6.507904 5.973642 3.918560 4.146143 5.098980 5.552108 1.090448 4.638044 7.404432 3.513658 5.977225 5.094073 5.409335 5.447946 1.794858 1.787751 0.000000 2.884793 2.708450 3.322311 2.101263 4.224415 6.031388 7.044302 3.400713 4.706501 3.029088 5.869411 4.515049 1.089951 8.323029 5.124223 4.052292 2.605695 2.712407 7.158253 5.274210 5.002674 4.477987 0.000000 3.013980 3.593744 2.790895 2.093362 4.320784 7.518366 8.226023 4.672397 5.858013 4.633167 7.178080 4.103491 1.090027 9.589678 6.013125 5.690074 4.355887 4.173819 8.168153 4.884936 4.279706 4.439652 1.794316 0.000000 3.525498 4.017919 4.033519 2.041709 4.570216 7.095545 8.206697 4.639418 5.922314 4.114893 7.020797 5.448340 1.087302 9.446801 6.348197 5.024163 3.952227 3.349280 8.343305 6.071430 5.838931 5.715646 1.786437 1.789112 0.000000 7.579338 6.424104 8.608238 8.508071 7.320945 2.808552 2.109841 5.232899 4.147755 5.717053 2.789221 8.491395 9.155969 1.092600 4.498487 5.064866 6.285867 6.540888 2.854022 8.352306 9.502739 7.795179 8.508470 9.896917 9.731138 0.000000 7.285895 6.439924 8.493432 8.150100 6.726893 2.799758 2.109419 5.226019 4.146648 5.701809 2.784873 8.512305 9.010550 1.092503 4.506555 5.043130 6.515565 6.283081 2.859634 8.223216 9.579095 8.012273 8.535151 9.815242 9.493736 1.772370 0.000000 7.632808 6.727106 8.588874 8.755279 7.095942 3.826889 2.074971 5.720291 4.441144 6.522218 3.327652 8.303797 9.616753 1.088417 4.427633 6.047257 7.221440 7.226223 2.291197 7.946360 9.313781 7.713882 9.118529 10.282859 10.258593 1.775742 1.775604 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8386,-.2901,.4745;.7546,.0453,-.6798;2.893,-1.153,-.3421;2.6286,1.0487,.7961;1.2537,-.8873,1.7021;-3.3867,1.3049,-.0474;-3.7717,-.9228,.0323;-.5057,.6286,-.4343;-1.5271,-.223,-.2936;-.4561,2.1134,-.4382;-2.9478,.1391,-.0958;2.533,-2.4396,-.9296;3.2409,1.8628,-.2506;-5.2056,-.77,.2308;-1.2949,-1.2814,-.331;-1.4431,2.5418,-.2939;-.0394,2.4564,-1.3902;.2154,2.4608,.3537;-3.3836,-1.8537,-.0156;2.1668,-3.1147,-.1553;3.4497,-2.8289,-1.3656;1.7781,-2.2922,-1.7025;2.5135,2.0742,-1.0343;4.1068,1.3403,-.6572;3.5469,2.7847,.2378;-5.6627,-.2417,-.6093;-5.4159,-.2109,1.1456;-5.6495,-1.7605,.3107; 1.1568720 0.2976397 0.2612961 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= 400 RedAO= T EigKep= 2.87D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 413 413 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75840290504 -1047.75840291 1 1.044462752861e+03 -4.684720783135e+03 1.483762896126e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8674 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811965. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.28D+02 7.35D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.60D+01 7.34D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.56D-01 4.96D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.14D-04 2.91D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.18D-06 1.02D-04. 68 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 1.88D-09 4.10D-06. 20 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.26D-12 2.26D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 5.62D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.023 21.384 189.137 -10.167 -3.977 142.149 203.002 22.706 190.219 -11.068 -4.708 145.513 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT16576S 2024-05-16T20:21:15.000 -77.21666 -19.17760 -19.17105 -19.17103 -19.11006 -19.09826 -14.34532 -10.28601 -10.26611 -10.22794 -10.22658 -10.19588 -10.18320 -10.16901 -6.69641 -4.85917 -4.85852 -4.85688 -1.12402 -1.06585 -1.05327 -1.04499 -0.99451 -0.92822 -0.81329 -0.74363 -0.73452 -0.70998 -0.69984 -0.64595 -0.59413 -0.56613 -0.54169 -0.53277 -0.50945 -0.49698 -0.48183 -0.47331 -0.46636 -0.45929 -0.45560 -0.45083 -0.43978 -0.43252 -0.42146 -0.40370 -0.39378 -0.39179 -0.38850 -0.37382 -0.37047 -0.35647 -0.35143 -0.33399 -0.32638 -0.31699 -0.27832 -0.27736 -0.26191 -0.04682 -0.00209 0.01176 0.01822 0.01997 0.03120 0.03509 0.03872 0.04726 0.05373 0.05640 0.05655 0.06378 0.06538 0.07198 0.07617 0.07855 0.08570 0.08740 0.09256 0.09618 0.09815 0.10546 0.11196 0.11471 0.11622 0.12467 0.13071 0.13468 0.13810 0.13929 0.14578 0.15209 0.15515 0.16553 0.17139 0.17443 0.17809 0.18296 0.18650 0.18942 0.19737 0.20085 0.20615 0.20769 0.21148 0.22004 0.22502 0.22730 0.22796 0.23353 0.24120 0.24507 0.24715 0.25445 0.25713 0.26244 0.26798 0.27028 0.27339 0.27746 0.28315 0.29163 0.29283 0.29800 0.30246 0.30421 0.31396 0.31957 0.32329 0.33042 0.33730 0.34204 0.34725 0.35384 0.36204 0.37267 0.38467 0.39133 0.39560 0.40441 0.41336 0.41486 0.42487 0.42905 0.43933 0.45200 0.46020 0.46697 0.48300 0.48979 0.50808 0.51522 0.53661 0.54368 0.55381 0.55822 0.56561 0.57466 0.59022 0.59342 0.61065 0.61371 0.62598 0.64027 0.64678 0.65614 0.66041 0.66425 0.66917 0.67788 0.67960 0.69249 0.69632 0.70681 0.71497 0.72297 0.72807 0.73984 0.75269 0.77497 0.78852 0.79441 0.83566 0.84794 0.85381 0.85928 0.89083 0.90779 0.92622 0.93254 0.94962 0.95616 0.95959 0.98752 0.99887 1.00456 1.02053 1.03332 1.03477 1.04739 1.06016 1.07543 1.08316 1.09494 1.12857 1.13305 1.15790 1.16005 1.16948 1.18223 1.19229 1.20027 1.21410 1.23117 1.24303 1.24976 1.26879 1.27456 1.27971 1.30314 1.34096 1.37451 1.39638 1.40786 1.42203 1.44682 1.45642 1.46212 1.47701 1.48195 1.49649 1.51071 1.51596 1.53935 1.55359 1.55580 1.56230 1.56770 1.57520 1.58183 1.58960 1.60541 1.61087 1.62147 1.64036 1.65258 1.66431 1.68212 1.69320 1.69621 1.70740 1.71535 1.74600 1.74860 1.75016 1.76137 1.77415 1.78814 1.81898 1.82836 1.83145 1.84450 1.87211 1.87990 1.89670 1.91548 1.98347 1.99257 2.00312 2.00789 2.00980 2.02956 2.07172 2.07295 2.08657 2.12149 2.12762 2.15165 2.15639 2.17670 2.19327 2.23257 2.29102 2.32756 2.36790 2.40178 2.43061 2.44101 2.45341 2.47274 2.48713 2.49373 2.50028 2.50788 2.51433 2.52476 2.52756 2.53781 2.54244 2.55042 2.55906 2.57747 2.60073 2.60890 2.61958 2.63329 2.65341 2.66764 2.70905 2.72585 2.74373 2.75846 2.77084 2.78647 2.81154 2.82439 2.84359 2.84826 2.85983 2.86825 2.86990 2.88976 2.90310 2.95107 2.95372 2.96766 2.97620 2.99138 3.00392 3.00642 3.02378 3.05180 3.06373 3.07907 3.08557 3.09951 3.12654 3.13507 3.20614 3.26083 3.29408 3.33124 3.36044 3.37852 3.42646 3.44765 3.58936 3.60580 3.63805 3.65781 3.74261 3.78630 3.79329 3.80879 3.80986 3.81680 3.81857 3.87843 3.91202 3.92325 3.96753 4.00786 4.05976 4.14500 4.39291 4.85272 4.98723 4.98879 4.99702 5.01813 5.03135 5.05524 5.05977 5.08930 5.13176 5.20878 5.25228 5.25582 5.44299 5.46296 5.58765 5.77458 7.30434 13.96252 13.98509 14.10294 23.67675 23.85353 23.90214 23.90807 23.93703 23.98209 24.21808 35.59909 49.87699 49.88519 49.90259 49.94016 50.02883 163.39773 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.664742 -0.251519 -0.305276 -0.279315 -0.414720 -0.561675 -0.260334 -0.143571 0.411351 -0.617224 -0.107011 -0.305569 -0.370773 -0.258802 0.184644 0.188109 0.200966 0.190838 0.334750 0.200089 0.191735 0.198780 0.200519 0.196038 0.194258 0.174335 0.174136 0.170499 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 P O O O O O N C C C C C C C 0.664742 -0.251519 -0.305276 -0.279315 -0.414720 -0.561675 0.074416 -0.143571 0.595995 -0.037311 -0.107011 0.285035 0.220042 0.260168 -0.00000 6.52147318e-01 -1.40022473e+00 -2.33212497e+00 2.14023313e+02 2.13835422e+01 1.89137439e+02 -1.01665728e+01 -3.97666940e+00 1.42148910e+02 -15.0243 0.0015 0.0019 0.0027 6.6435 17.1433 22.2670 38.8079 49.1068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2501 37.7918 48.9893 55.8385 73.7179 101.4777 106.0145 113.2635 124.3346 140.7817 151.9500 161.0689 192.0040 204.7631 236.5909 281.0444 308.5588 312.1111 365.8902 393.6917 427.7730 451.0480 467.0891 491.8135 512.1943 562.1717 696.4664 754.4443 758.9438 793.5752 816.1786 885.0082 894.5965 980.9507 1013.4722 1031.8922 1049.9888 1065.3800 1096.3508 1149.9627 1168.0709 1168.4715 1174.9740 1188.9273 1193.4026 1197.9889 1219.4302 1275.4705 1388.0484 1420.5152 1442.4837 1447.6062 1466.4988 1469.4112 1470.3827 1471.4167 1475.8631 1476.2127 1477.6878 1479.3044 1491.5532 1548.6373 1599.1685 1715.0643 3033.3083 3041.6798 3055.1592 3059.1283 3082.9310 3096.7404 3140.6284 3146.5258 3150.6996 3168.2864 3168.5119 3176.6818 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Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8713,.4678,.234;-.7121,-.2556,-.6336;-2.8245,1.001,-.9194;-2.7339,-.6701,.9278;-1.3642,1.45,1.226;3.3158,-1.2474,.7552;3.776,.8663,.0938;.502,-.7266,-.0923;1.5399,.1134,-.1656;.3976,-2.1198,.4126;2.9259,-.1678,.2688;-2.3712,2.0007,-1.8813;-3.2907,-1.7926,.1774;5.1828,.7815,.4577;1.3511,1.0945,-.5865;1.3532,-2.4786,.7819;.0454,-2.7691,-.395;-.3473,-2.1656,1.2136;3.4279,1.7255,-.3065;-2.0428,2.9001,-1.3589;-3.2351,2.2211,-2.5034;-1.5631,1.5885,-2.4863;-2.5116,-2.2683,-.4181;-4.1014,-1.4375,-.4589;-3.6689,-2.4851,.9254;5.6854,-.009,-.1047;5.2987,.5736,1.524;5.6556,1.7349,.2291; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF16 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1108.7471045682 28 28 28 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 -0.0254937879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.618628 0.000000 1.588439 2.474401 0.000000 1.587492 2.587895 2.492542 0.000000 1.485178 2.606226 2.633761 2.541578 0.000000 5.488152 4.374530 6.749971 6.079602 5.422159 0.000000 5.663099 4.683069 6.679129 6.740504 5.295666 2.262053 0.000000 2.676861 1.410252 3.838432 3.393283 3.155602 2.984488 3.645714 0.000000 3.452802 2.329569 4.517064 4.480441 3.486658 2.419326 2.373668 1.337229 0.000000 3.446141 2.408604 4.679238 3.488996 4.063145 3.065078 4.520255 1.485632 2.574199 0.000000 4.839257 3.749266 5.987005 5.720069 4.683846 1.246590 1.350133 2.513534 1.479393 3.197392 0.000000 2.659734 3.065967 1.459515 3.893026 3.312475 7.059932 6.555570 4.346651 4.669300 5.468724 6.114250 0.000000 2.669710 3.109516 3.037135 1.460547 3.914752 6.654121 7.550845 3.948869 5.204346 3.710247 6.426049 4.412783 0.000000 7.064648 6.084153 8.127792 8.062376 6.625739 2.773194 1.455589 4.948453 3.755745 5.596303 2.455770 8.001246 8.860325 0.000000 3.383759 2.466154 4.189831 4.700380 3.283905 3.338362 2.528855 2.069195 1.084211 3.498516 2.192038 4.043862 5.519518 3.983778 0.000000 4.402216 3.348291 5.696933 4.471740 4.797459 2.316979 4.187112 2.135080 2.766022 1.085528 2.841850 6.405314 4.733120 5.039774 3.826198 0.000000 3.814109 2.636003 4.767059 3.725591 4.734482 3.786017 5.231877 2.114724 3.254972 1.094401 3.937519 5.549809 3.522934 6.302926 4.082793 1.783169 0.000000 3.196421 2.682068 4.551172 2.830851 3.755870 3.804218 5.239143 2.120777 3.264606 1.094838 3.949403 5.570697 3.142687 6.311869 4.093107 1.782248 1.762426 0.000000 5.473162 4.601234 6.323952 6.725282 5.038712 3.158715 1.009733 3.823525 2.486600 4.948379 2.041478 6.015371 7.599372 2.134204 2.188514 4.812809 5.625844 5.630607 0.000000 2.912482 3.500710 2.100144 4.295626 3.040551 7.098250 6.332847 4.607866 4.693140 5.856031 6.062109 1.090630 5.092941 7.745829 3.921096 6.711641 6.117947 5.929031 5.693482 0.000000 3.525218 3.999407 2.041137 4.514748 4.243002 8.097050 7.598412 5.335469 5.719119 6.367310 7.165821 1.087151 4.826880 9.038869 5.096706 7.343876 6.333164 6.434137 7.033270 1.786710 0.000000 2.958266 2.749061 2.095603 4.257710 3.720245 6.507904 5.973642 3.918560 4.146143 5.098980 5.552108 1.090448 4.638044 7.404432 3.513658 5.977225 5.094073 5.409335 5.447946 1.794858 1.787751 0.000000 2.884793 2.708450 3.322311 2.101263 4.224415 6.031388 7.044302 3.400713 4.706501 3.029088 5.869411 4.515049 1.089951 8.323029 5.124223 4.052292 2.605695 2.712407 7.158253 5.274210 5.002674 4.477987 0.000000 3.013980 3.593744 2.790895 2.093362 4.320784 7.518366 8.226023 4.672397 5.858013 4.633167 7.178080 4.103491 1.090027 9.589678 6.013125 5.690074 4.355887 4.173819 8.168153 4.884936 4.279706 4.439652 1.794316 0.000000 3.525498 4.017919 4.033519 2.041709 4.570216 7.095545 8.206697 4.639418 5.922314 4.114893 7.020797 5.448340 1.087302 9.446801 6.348197 5.024163 3.952227 3.349280 8.343305 6.071430 5.838931 5.715646 1.786437 1.789112 0.000000 7.579338 6.424104 8.608238 8.508071 7.320945 2.808552 2.109841 5.232899 4.147755 5.717053 2.789221 8.491395 9.155969 1.092600 4.498487 5.064866 6.285867 6.540888 2.854022 8.352306 9.502739 7.795179 8.508470 9.896917 9.731138 0.000000 7.285895 6.439924 8.493432 8.150100 6.726893 2.799758 2.109419 5.226019 4.146648 5.701809 2.784873 8.512305 9.010550 1.092503 4.506555 5.043130 6.515565 6.283081 2.859634 8.223216 9.579095 8.012273 8.535151 9.815242 9.493736 1.772370 0.000000 7.632808 6.727106 8.588874 8.755279 7.095942 3.826889 2.074971 5.720291 4.441144 6.522218 3.327652 8.303797 9.616753 1.088417 4.427633 6.047257 7.221440 7.226223 2.291197 7.946360 9.313781 7.713882 9.118529 10.282859 10.258593 1.775742 1.775604 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8386,-.2901,.4745;.7546,.0453,-.6798;2.893,-1.153,-.3421;2.6286,1.0487,.7961;1.2537,-.8873,1.7021;-3.3867,1.3049,-.0474;-3.7717,-.9228,.0323;-.5057,.6286,-.4343;-1.5271,-.223,-.2936;-.4561,2.1134,-.4382;-2.9478,.1391,-.0958;2.533,-2.4396,-.9296;3.2409,1.8628,-.2506;-5.2056,-.77,.2308;-1.2949,-1.2814,-.331;-1.4431,2.5418,-.2939;-.0394,2.4564,-1.3902;.2154,2.4608,.3537;-3.3836,-1.8537,-.0156;2.1668,-3.1147,-.1553;3.4497,-2.8289,-1.3656;1.7781,-2.2922,-1.7025;2.5135,2.0742,-1.0343;4.1068,1.3403,-.6572;3.5469,2.7847,.2378;-5.6627,-.2417,-.6093;-5.4159,-.2109,1.1456;-5.6495,-1.7605,.3107; 1.1568720 0.2976397 0.2612961 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= 400 RedAO= T EigKep= 2.87D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 413 413 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75840290508 -1047.75840291 1 1.044462752964e+03 -4.684720783876e+03 1.483762896765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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. PT346.500S 2024-05-16T20:21:32.000 -77.21666 -19.17760 -19.17105 -19.17103 -19.11006 -19.09826 -14.34532 -10.28601 -10.26611 -10.22794 -10.22658 -10.19588 -10.18320 -10.16901 -6.69641 -4.85917 -4.85852 -4.85688 -1.12402 -1.06585 -1.05327 -1.04499 -0.99451 -0.92822 -0.81329 -0.74363 -0.73452 -0.70998 -0.69984 -0.64595 -0.59413 -0.56613 -0.54169 -0.53277 -0.50945 -0.49698 -0.48183 -0.47331 -0.46636 -0.45929 -0.45560 -0.45083 -0.43978 -0.43252 -0.42146 -0.40370 -0.39378 -0.39179 -0.38850 -0.37382 -0.37047 -0.35647 -0.35143 -0.33399 -0.32638 -0.31699 -0.27832 -0.27736 -0.26191 -0.04682 -0.00209 0.01176 0.01822 0.01997 0.03120 0.03509 0.03872 0.04726 0.05373 0.05640 0.05655 0.06378 0.06538 0.07198 0.07617 0.07855 0.08570 0.08740 0.09256 0.09618 0.09815 0.10546 0.11196 0.11471 0.11622 0.12467 0.13071 0.13468 0.13810 0.13929 0.14578 0.15209 0.15515 0.16553 0.17139 0.17443 0.17809 0.18296 0.18650 0.18942 0.19737 0.20085 0.20615 0.20769 0.21148 0.22004 0.22502 0.22730 0.22796 0.23353 0.24120 0.24507 0.24715 0.25445 0.25713 0.26244 0.26798 0.27028 0.27339 0.27746 0.28315 0.29163 0.29283 0.29800 0.30246 0.30421 0.31396 0.31957 0.32329 0.33042 0.33730 0.34204 0.34725 0.35384 0.36204 0.37267 0.38467 0.39133 0.39560 0.40441 0.41336 0.41486 0.42487 0.42905 0.43933 0.45200 0.46020 0.46697 0.48300 0.48979 0.50808 0.51522 0.53661 0.54368 0.55381 0.55822 0.56561 0.57466 0.59022 0.59342 0.61065 0.61371 0.62598 0.64027 0.64678 0.65614 0.66041 0.66425 0.66917 0.67788 0.67960 0.69249 0.69632 0.70681 0.71497 0.72297 0.72807 0.73984 0.75269 0.77497 0.78852 0.79441 0.83566 0.84794 0.85381 0.85928 0.89083 0.90779 0.92622 0.93254 0.94962 0.95616 0.95959 0.98752 0.99887 1.00456 1.02053 1.03332 1.03477 1.04739 1.06016 1.07543 1.08316 1.09494 1.12857 1.13305 1.15790 1.16005 1.16948 1.18223 1.19229 1.20027 1.21410 1.23117 1.24303 1.24976 1.26879 1.27456 1.27971 1.30314 1.34096 1.37451 1.39638 1.40786 1.42203 1.44682 1.45642 1.46212 1.47701 1.48195 1.49649 1.51071 1.51596 1.53935 1.55359 1.55580 1.56230 1.56770 1.57520 1.58183 1.58960 1.60541 1.61087 1.62147 1.64036 1.65258 1.66431 1.68212 1.69320 1.69621 1.70740 1.71535 1.74600 1.74860 1.75016 1.76137 1.77415 1.78814 1.81898 1.82836 1.83145 1.84450 1.87211 1.87990 1.89670 1.91548 1.98347 1.99257 2.00312 2.00789 2.00980 2.02956 2.07172 2.07295 2.08657 2.12149 2.12762 2.15165 2.15639 2.17670 2.19327 2.23257 2.29102 2.32756 2.36790 2.40178 2.43061 2.44101 2.45341 2.47274 2.48713 2.49373 2.50028 2.50788 2.51433 2.52476 2.52756 2.53781 2.54244 2.55042 2.55906 2.57747 2.60073 2.60890 2.61958 2.63329 2.65341 2.66764 2.70905 2.72585 2.74373 2.75846 2.77084 2.78647 2.81154 2.82439 2.84359 2.84826 2.85983 2.86825 2.86990 2.88976 2.90310 2.95107 2.95372 2.96766 2.97620 2.99138 3.00392 3.00642 3.02378 3.05180 3.06373 3.07907 3.08557 3.09951 3.12654 3.13507 3.20614 3.26083 3.29408 3.33124 3.36044 3.37852 3.42646 3.44765 3.58936 3.60580 3.63805 3.65781 3.74261 3.78630 3.79329 3.80879 3.80986 3.81680 3.81857 3.87843 3.91202 3.92325 3.96753 4.00786 4.05976 4.14500 4.39291 4.85272 4.98723 4.98879 4.99702 5.01813 5.03135 5.05524 5.05977 5.08930 5.13176 5.20878 5.25228 5.25582 5.44299 5.46296 5.58765 5.77458 7.30434 13.96252 13.98509 14.10294 23.67675 23.85353 23.90214 23.90807 23.93703 23.98209 24.21808 35.59909 49.87699 49.88519 49.90259 49.94016 50.02883 163.39773 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.664742 -0.251519 -0.305276 -0.279315 -0.414720 -0.561676 -0.260334 -0.143571 0.411351 -0.617224 -0.107011 -0.305569 -0.370773 -0.258802 0.184644 0.188109 0.200966 0.190838 0.334750 0.200089 0.191735 0.198780 0.200519 0.196038 0.194258 0.174335 0.174136 0.170499 -0.00000 1.6576 -3.5590 -5.9277 7.1100 -78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435 6.2302 9.0940 -15.3242 23.0537 -11.1574 4.3435 -3.7683 -26.8695 -19.3050 40.3064 -72.4624 -15.8867 -2.0812 4.6061 -16.6706 7.7459 -3649.5429 -887.5281 -378.6302 365.8159 -95.6834 52.8902 23.8710 -31.5246 19.1923 -746.9077 -758.4666 -222.3672 10.5027 -35.6461 -6.6128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction MonocrotophosCONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7584029 RMSD=2.026e-09 Dipole=-0.4117351,0.5076352,-2.7198375 Quadrupole=4.5096363,2.1888666,-6.6985029,19.5972669,2.7841044,-6.6855404 PG=C01 [X(C7H14N1O5P1)] 0 -1.8713135479 0.4678495392 0.2340442414 0 -0.7121151689 -0.2556027557 -0.6336158249 0 -2.8244509411 1.0009902612 -0.9193979817 0 -2.7338549882 -0.6700753519 0.9277882884 0 -1.3641852635 1.4499939751 1.2259960362 0 3.315814803 -1.2473612462 0.7551636965 0 3.7760072899 0.8663359307 0.0938090738 0 0.5019722083 -0.7265502885 -0.092311496 0 1.53992022 0.1133788899 -0.1655548187 0 0.3975741812 -2.1198436256 0.4126009115 0 2.9258824493 -0.1678503774 0.2687526819 0 -2.37115856 2.0007338442 -1.8812823951 0 -3.2907151144 -1.7925564387 0.1773618549 0 5.1828219074 0.7815323137 0.4577070451 0 1.3510833395 1.0945462843 -0.5864631502 0 1.3532409326 -2.4786134785 0.7818640942 0 0.0454290576 -2.7691039254 -0.3949680106 0 -0.3473427942 -2.1655883805 1.2136476949 0 3.4279007036 1.7254684302 -0.3065334889 0 -2.0428005536 2.9000574422 -1.3589119806 0 -3.2350627688 2.221076825 -2.5033891554 0 -1.5630667631 1.5884698963 -2.4863471372 0 -2.5115913305 -2.2683479774 -0.4181059894 0 -4.1014430953 -1.4375185057 -0.4588978473 0 -3.6688658363 -2.4851026742 0.9254309938 0 5.6854232222 -0.0089730046 -0.104670214 0 5.2987095591 0.5735559913 1.5239517312 0 5.6555976021 1.7348714633 0.2290592235 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8713,.4678,.234;-.7121,-.2556,-.6336;-2.8245,1.001,-.9194;-2.7339,-.6701,.9278;-1.3642,1.45,1.226;3.3158,-1.2474,.7552;3.776,.8663,.0938;.502,-.7266,-.0923;1.5399,.1134,-.1656;.3976,-2.1198,.4126;2.9259,-.1678,.2688;-2.3712,2.0007,-1.8813;-3.2907,-1.7926,.1774;5.1828,.7815,.4577;1.3511,1.0945,-.5865;1.3532,-2.4786,.7819;.0454,-2.7691,-.395;-.3473,-2.1656,1.2136;3.4279,1.7255,-.3065;-2.0428,2.9001,-1.3589;-3.2351,2.2211,-2.5034;-1.5631,1.5885,-2.4863;-2.5116,-2.2683,-.4181;-4.1014,-1.4375,-.4589;-3.6689,-2.4851,.9254;5.6854,-.009,-.1047;5.2987,.5736,1.524;5.6556,1.7349,.2291; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF16 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1108.7471045682 28 28 28 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 -0.0254937879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.618628 0.000000 1.588439 2.474401 0.000000 1.587492 2.587895 2.492542 0.000000 1.485178 2.606226 2.633761 2.541578 0.000000 5.488152 4.374530 6.749971 6.079602 5.422159 0.000000 5.663099 4.683069 6.679129 6.740504 5.295666 2.262053 0.000000 2.676861 1.410252 3.838432 3.393283 3.155602 2.984488 3.645714 0.000000 3.452802 2.329569 4.517064 4.480441 3.486658 2.419326 2.373668 1.337229 0.000000 3.446141 2.408604 4.679238 3.488996 4.063145 3.065078 4.520255 1.485632 2.574199 0.000000 4.839257 3.749266 5.987005 5.720069 4.683846 1.246590 1.350133 2.513534 1.479393 3.197392 0.000000 2.659734 3.065967 1.459515 3.893026 3.312475 7.059932 6.555570 4.346651 4.669300 5.468724 6.114250 0.000000 2.669710 3.109516 3.037135 1.460547 3.914752 6.654121 7.550845 3.948869 5.204346 3.710247 6.426049 4.412783 0.000000 7.064648 6.084153 8.127792 8.062376 6.625739 2.773194 1.455589 4.948453 3.755745 5.596303 2.455770 8.001246 8.860325 0.000000 3.383759 2.466154 4.189831 4.700380 3.283905 3.338362 2.528855 2.069195 1.084211 3.498516 2.192038 4.043862 5.519518 3.983778 0.000000 4.402216 3.348291 5.696933 4.471740 4.797459 2.316979 4.187112 2.135080 2.766022 1.085528 2.841850 6.405314 4.733120 5.039774 3.826198 0.000000 3.814109 2.636003 4.767059 3.725591 4.734482 3.786017 5.231877 2.114724 3.254972 1.094401 3.937519 5.549809 3.522934 6.302926 4.082793 1.783169 0.000000 3.196421 2.682068 4.551172 2.830851 3.755870 3.804218 5.239143 2.120777 3.264606 1.094838 3.949403 5.570697 3.142687 6.311869 4.093107 1.782248 1.762426 0.000000 5.473162 4.601234 6.323952 6.725282 5.038712 3.158715 1.009733 3.823525 2.486600 4.948379 2.041478 6.015371 7.599372 2.134204 2.188514 4.812809 5.625844 5.630607 0.000000 2.912482 3.500710 2.100144 4.295626 3.040551 7.098250 6.332847 4.607866 4.693140 5.856031 6.062109 1.090630 5.092941 7.745829 3.921096 6.711641 6.117947 5.929031 5.693482 0.000000 3.525218 3.999407 2.041137 4.514748 4.243002 8.097050 7.598412 5.335469 5.719119 6.367310 7.165821 1.087151 4.826880 9.038869 5.096706 7.343876 6.333164 6.434137 7.033270 1.786710 0.000000 2.958266 2.749061 2.095603 4.257710 3.720245 6.507904 5.973642 3.918560 4.146143 5.098980 5.552108 1.090448 4.638044 7.404432 3.513658 5.977225 5.094073 5.409335 5.447946 1.794858 1.787751 0.000000 2.884793 2.708450 3.322311 2.101263 4.224415 6.031388 7.044302 3.400713 4.706501 3.029088 5.869411 4.515049 1.089951 8.323029 5.124223 4.052292 2.605695 2.712407 7.158253 5.274210 5.002674 4.477987 0.000000 3.013980 3.593744 2.790895 2.093362 4.320784 7.518366 8.226023 4.672397 5.858013 4.633167 7.178080 4.103491 1.090027 9.589678 6.013125 5.690074 4.355887 4.173819 8.168153 4.884936 4.279706 4.439652 1.794316 0.000000 3.525498 4.017919 4.033519 2.041709 4.570216 7.095545 8.206697 4.639418 5.922314 4.114893 7.020797 5.448340 1.087302 9.446801 6.348197 5.024163 3.952227 3.349280 8.343305 6.071430 5.838931 5.715646 1.786437 1.789112 0.000000 7.579338 6.424104 8.608238 8.508071 7.320945 2.808552 2.109841 5.232899 4.147755 5.717053 2.789221 8.491395 9.155969 1.092600 4.498487 5.064866 6.285867 6.540888 2.854022 8.352306 9.502739 7.795179 8.508470 9.896917 9.731138 0.000000 7.285895 6.439924 8.493432 8.150100 6.726893 2.799758 2.109419 5.226019 4.146648 5.701809 2.784873 8.512305 9.010550 1.092503 4.506555 5.043130 6.515565 6.283081 2.859634 8.223216 9.579095 8.012273 8.535151 9.815242 9.493736 1.772370 0.000000 7.632808 6.727106 8.588874 8.755279 7.095942 3.826889 2.074971 5.720291 4.441144 6.522218 3.327652 8.303797 9.616753 1.088417 4.427633 6.047257 7.221440 7.226223 2.291197 7.946360 9.313781 7.713882 9.118529 10.282859 10.258593 1.775742 1.775604 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8386,-.2901,.4745;.7546,.0453,-.6798;2.893,-1.153,-.3421;2.6286,1.0487,.7961;1.2537,-.8873,1.7021;-3.3867,1.3049,-.0474;-3.7717,-.9228,.0323;-.5057,.6286,-.4343;-1.5271,-.223,-.2936;-.4561,2.1134,-.4382;-2.9478,.1391,-.0958;2.533,-2.4396,-.9296;3.2409,1.8628,-.2506;-5.2056,-.77,.2308;-1.2949,-1.2814,-.331;-1.4431,2.5418,-.2939;-.0394,2.4564,-1.3902;.2154,2.4608,.3537;-3.3836,-1.8537,-.0156;2.1668,-3.1147,-.1553;3.4497,-2.8289,-1.3656;1.7781,-2.2922,-1.7025;2.5135,2.0742,-1.0343;4.1068,1.3403,-.6572;3.5469,2.7847,.2378;-5.6627,-.2417,-.6093;-5.4159,-.2109,1.1456;-5.6495,-1.7605,.3107; 1.1568720 0.2976397 0.2612961 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= 400 RedAO= T EigKep= 2.87D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 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= 414 413 413 414 414 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75840290508 -1047.75840291 1 1.044462752964e+03 -4.684720783876e+03 1.483762896765e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 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 4.9109 252.47 0.0002 0.000 57 60 0.19029 58 60 0.67313 -1047.57793240 2 Singlet-A 5.4878 225.93 0.5512 0.000 57 60 0.13578 59 60 0.68479 3 Singlet-A 5.8103 213.39 0.2339 0.000 57 60 0.65598 58 60 -0.17981 59 60 -0.14515 4 Singlet-A 6.2901 197.11 0.0018 0.000 59 61 0.65455 59 62 0.23411 5 Singlet-A 6.4897 191.05 0.0024 0.000 55 60 0.29773 56 60 0.62022 6 Singlet-A 6.6321 186.94 0.0021 0.000 57 61 0.43427 57 62 0.11991 58 61 -0.13723 59 61 -0.16451 59 62 0.47360 7 Singlet-A 6.7646 183.28 0.0366 0.000 57 61 0.14712 58 61 0.62987 58 62 0.23373 8 Singlet-A 6.7749 183.01 0.0005 0.000 55 60 0.59994 56 60 -0.32666 9 Singlet-A 6.8483 181.04 0.0028 0.000 57 61 0.46240 57 62 0.18001 59 61 0.16313 59 62 -0.43642 59 64 0.10664 10 Singlet-A 7.0185 176.65 0.0060 0.000 59 63 0.40808 59 64 0.47905 59 65 -0.10896 59 66 0.24898 PT6834.100S 2024-05-16T20:26:24.000 -77.21666 -19.17760 -19.17105 -19.17103 -19.11006 -19.09826 -14.34532 -10.28601 -10.26611 -10.22794 -10.22658 -10.19588 -10.18320 -10.16901 -6.69641 -4.85917 -4.85852 -4.85688 -1.12402 -1.06585 -1.05327 -1.04499 -0.99451 -0.92822 -0.81329 -0.74363 -0.73452 -0.70998 -0.69984 -0.64595 -0.59413 -0.56613 -0.54169 -0.53277 -0.50945 -0.49698 -0.48183 -0.47331 -0.46636 -0.45929 -0.45560 -0.45083 -0.43978 -0.43252 -0.42146 -0.40370 -0.39378 -0.39179 -0.38850 -0.37382 -0.37047 -0.35647 -0.35143 -0.33399 -0.32638 -0.31699 -0.27832 -0.27736 -0.26191 -0.04682 -0.00209 0.01176 0.01822 0.01997 0.03120 0.03509 0.03872 0.04726 0.05373 0.05640 0.05655 0.06378 0.06538 0.07198 0.07617 0.07855 0.08570 0.08740 0.09256 0.09618 0.09815 0.10546 0.11196 0.11471 0.11622 0.12467 0.13071 0.13468 0.13810 0.13929 0.14578 0.15209 0.15515 0.16553 0.17139 0.17443 0.17809 0.18296 0.18650 0.18942 0.19737 0.20085 0.20615 0.20769 0.21148 0.22004 0.22502 0.22730 0.22796 0.23353 0.24120 0.24507 0.24715 0.25445 0.25713 0.26244 0.26798 0.27028 0.27339 0.27746 0.28315 0.29163 0.29283 0.29800 0.30246 0.30421 0.31396 0.31957 0.32329 0.33042 0.33730 0.34204 0.34725 0.35384 0.36204 0.37267 0.38467 0.39133 0.39560 0.40441 0.41336 0.41486 0.42487 0.42905 0.43933 0.45200 0.46020 0.46697 0.48300 0.48979 0.50808 0.51522 0.53661 0.54368 0.55381 0.55822 0.56561 0.57466 0.59022 0.59342 0.61065 0.61371 0.62598 0.64027 0.64678 0.65614 0.66041 0.66425 0.66917 0.67788 0.67960 0.69249 0.69632 0.70681 0.71497 0.72297 0.72807 0.73984 0.75269 0.77497 0.78852 0.79441 0.83566 0.84794 0.85381 0.85928 0.89083 0.90779 0.92622 0.93254 0.94962 0.95616 0.95959 0.98752 0.99887 1.00456 1.02053 1.03332 1.03477 1.04739 1.06016 1.07543 1.08316 1.09494 1.12857 1.13305 1.15790 1.16005 1.16948 1.18223 1.19229 1.20027 1.21410 1.23117 1.24303 1.24976 1.26879 1.27456 1.27971 1.30314 1.34096 1.37451 1.39638 1.40786 1.42203 1.44682 1.45642 1.46212 1.47701 1.48195 1.49649 1.51071 1.51596 1.53935 1.55359 1.55580 1.56230 1.56770 1.57520 1.58183 1.58960 1.60541 1.61087 1.62147 1.64036 1.65258 1.66431 1.68212 1.69320 1.69621 1.70740 1.71535 1.74600 1.74860 1.75016 1.76137 1.77415 1.78814 1.81898 1.82836 1.83145 1.84450 1.87211 1.87990 1.89670 1.91548 1.98347 1.99257 2.00312 2.00789 2.00980 2.02956 2.07172 2.07295 2.08657 2.12149 2.12762 2.15165 2.15639 2.17670 2.19327 2.23257 2.29102 2.32756 2.36790 2.40178 2.43061 2.44101 2.45341 2.47274 2.48713 2.49373 2.50028 2.50788 2.51433 2.52476 2.52756 2.53781 2.54244 2.55042 2.55906 2.57747 2.60073 2.60890 2.61958 2.63329 2.65341 2.66764 2.70905 2.72585 2.74373 2.75846 2.77084 2.78647 2.81154 2.82439 2.84359 2.84826 2.85983 2.86825 2.86990 2.88976 2.90310 2.95107 2.95372 2.96766 2.97620 2.99138 3.00392 3.00642 3.02378 3.05180 3.06373 3.07907 3.08557 3.09951 3.12654 3.13507 3.20614 3.26083 3.29408 3.33124 3.36044 3.37852 3.42646 3.44765 3.58936 3.60580 3.63805 3.65781 3.74261 3.78630 3.79329 3.80879 3.80986 3.81680 3.81857 3.87843 3.91202 3.92325 3.96753 4.00786 4.05976 4.14500 4.39291 4.85272 4.98723 4.98879 4.99702 5.01813 5.03135 5.05524 5.05977 5.08930 5.13176 5.20878 5.25228 5.25582 5.44299 5.46296 5.58765 5.77458 7.30434 13.96252 13.98509 14.10294 23.67675 23.85353 23.90214 23.90807 23.93703 23.98209 24.21808 35.59909 49.87699 49.88519 49.90259 49.94016 50.02883 163.39773 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.664742 -0.251519 -0.305276 -0.279315 -0.414720 -0.561676 -0.260334 -0.143571 0.411351 -0.617224 -0.107011 -0.305569 -0.370773 -0.258802 0.184644 0.188109 0.200966 0.190838 0.334750 0.200089 0.191735 0.198780 0.200519 0.196038 0.194258 0.174335 0.174136 0.170499 -0.00000 1.6576 -3.5590 -5.9277 7.1100 -78.8588 -75.9951 -100.4132 23.0537 -11.1574 4.3435 6.2302 9.0940 -15.3242 23.0537 -11.1574 4.3435 -3.7683 -26.8695 -19.3050 40.3064 -72.4624 -15.8867 -2.0812 4.6061 -16.6706 7.7459 -3649.5429 -887.5281 -378.6302 365.8159 -95.6834 52.8902 23.8710 -31.5246 19.1923 -746.9077 -758.4666 -222.3672 10.5027 -35.6461 -6.6128 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7584029 RMSD=1.927e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.8713135479 0.4678495392 0.2340442414 0 -0.7121151689 -0.2556027557 -0.6336158249 0 -2.8244509411 1.0009902612 -0.9193979817 0 -2.7338549882 -0.6700753519 0.9277882884 0 -1.3641852635 1.4499939751 1.2259960362 0 3.315814803 -1.2473612462 0.7551636965 0 3.7760072899 0.8663359307 0.0938090738 0 0.5019722083 -0.7265502885 -0.092311496 0 1.53992022 0.1133788899 -0.1655548187 0 0.3975741812 -2.1198436256 0.4126009115 0 2.9258824493 -0.1678503774 0.2687526819 0 -2.37115856 2.0007338442 -1.8812823951 0 -3.2907151144 -1.7925564387 0.1773618549 0 5.1828219074 0.7815323137 0.4577070451 0 1.3510833395 1.0945462843 -0.5864631502 0 1.3532409326 -2.4786134785 0.7818640942 0 0.0454290576 -2.7691039254 -0.3949680106 0 -0.3473427942 -2.1655883805 1.2136476949 0 3.4279007036 1.7254684302 -0.3065334889 0 -2.0428005536 2.9000574422 -1.3589119806 0 -3.2350627688 2.221076825 -2.5033891554 0 -1.5630667631 1.5884698963 -2.4863471372 0 -2.5115913305 -2.2683479774 -0.4181059894 0 -4.1014430953 -1.4375185057 -0.4588978473 0 -3.6688658363 -2.4851026742 0.9254309938 0 5.6854232222 -0.0089730046 -0.104670214 0 5.2987095591 0.5735559913 1.5239517312 0 5.6555976021 1.7348714633 0.2290592235 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8713,.4678,.234;-.7121,-.2556,-.6336;-2.8245,1.001,-.9194;-2.7339,-.6701,.9278;-1.3642,1.45,1.226;3.3158,-1.2474,.7552;3.776,.8663,.0938;.502,-.7266,-.0923;1.5399,.1134,-.1656;.3976,-2.1198,.4126;2.9259,-.1678,.2688;-2.3712,2.0007,-1.8813;-3.2907,-1.7926,.1774;5.1828,.7815,.4577;1.3511,1.0945,-.5865;1.3532,-2.4786,.7819;.0454,-2.7691,-.395;-.3473,-2.1656,1.2136;3.4279,1.7255,-.3065;-2.0428,2.9001,-1.3589;-3.2351,2.2211,-2.5034;-1.5631,1.5885,-2.4863;-2.5116,-2.2683,-.4181;-4.1014,-1.4375,-.4589;-3.6689,-2.4851,.9254;5.6854,-.009,-.1047;5.2987,.5736,1.524;5.6556,1.7349,.2291; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF16 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 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 59 59 1108.7471045682 28 28 28 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 -0.0254937879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.618628 0.000000 1.588439 2.474401 0.000000 1.587492 2.587895 2.492542 0.000000 1.485178 2.606226 2.633761 2.541578 0.000000 5.488152 4.374530 6.749971 6.079602 5.422159 0.000000 5.663099 4.683069 6.679129 6.740504 5.295666 2.262053 0.000000 2.676861 1.410252 3.838432 3.393283 3.155602 2.984488 3.645714 0.000000 3.452802 2.329569 4.517064 4.480441 3.486658 2.419326 2.373668 1.337229 0.000000 3.446141 2.408604 4.679238 3.488996 4.063145 3.065078 4.520255 1.485632 2.574199 0.000000 4.839257 3.749266 5.987005 5.720069 4.683846 1.246590 1.350133 2.513534 1.479393 3.197392 0.000000 2.659734 3.065967 1.459515 3.893026 3.312475 7.059932 6.555570 4.346651 4.669300 5.468724 6.114250 0.000000 2.669710 3.109516 3.037135 1.460547 3.914752 6.654121 7.550845 3.948869 5.204346 3.710247 6.426049 4.412783 0.000000 7.064648 6.084153 8.127792 8.062376 6.625739 2.773194 1.455589 4.948453 3.755745 5.596303 2.455770 8.001246 8.860325 0.000000 3.383759 2.466154 4.189831 4.700380 3.283905 3.338362 2.528855 2.069195 1.084211 3.498516 2.192038 4.043862 5.519518 3.983778 0.000000 4.402216 3.348291 5.696933 4.471740 4.797459 2.316979 4.187112 2.135080 2.766022 1.085528 2.841850 6.405314 4.733120 5.039774 3.826198 0.000000 3.814109 2.636003 4.767059 3.725591 4.734482 3.786017 5.231877 2.114724 3.254972 1.094401 3.937519 5.549809 3.522934 6.302926 4.082793 1.783169 0.000000 3.196421 2.682068 4.551172 2.830851 3.755870 3.804218 5.239143 2.120777 3.264606 1.094838 3.949403 5.570697 3.142687 6.311869 4.093107 1.782248 1.762426 0.000000 5.473162 4.601234 6.323952 6.725282 5.038712 3.158715 1.009733 3.823525 2.486600 4.948379 2.041478 6.015371 7.599372 2.134204 2.188514 4.812809 5.625844 5.630607 0.000000 2.912482 3.500710 2.100144 4.295626 3.040551 7.098250 6.332847 4.607866 4.693140 5.856031 6.062109 1.090630 5.092941 7.745829 3.921096 6.711641 6.117947 5.929031 5.693482 0.000000 3.525218 3.999407 2.041137 4.514748 4.243002 8.097050 7.598412 5.335469 5.719119 6.367310 7.165821 1.087151 4.826880 9.038869 5.096706 7.343876 6.333164 6.434137 7.033270 1.786710 0.000000 2.958266 2.749061 2.095603 4.257710 3.720245 6.507904 5.973642 3.918560 4.146143 5.098980 5.552108 1.090448 4.638044 7.404432 3.513658 5.977225 5.094073 5.409335 5.447946 1.794858 1.787751 0.000000 2.884793 2.708450 3.322311 2.101263 4.224415 6.031388 7.044302 3.400713 4.706501 3.029088 5.869411 4.515049 1.089951 8.323029 5.124223 4.052292 2.605695 2.712407 7.158253 5.274210 5.002674 4.477987 0.000000 3.013980 3.593744 2.790895 2.093362 4.320784 7.518366 8.226023 4.672397 5.858013 4.633167 7.178080 4.103491 1.090027 9.589678 6.013125 5.690074 4.355887 4.173819 8.168153 4.884936 4.279706 4.439652 1.794316 0.000000 3.525498 4.017919 4.033519 2.041709 4.570216 7.095545 8.206697 4.639418 5.922314 4.114893 7.020797 5.448340 1.087302 9.446801 6.348197 5.024163 3.952227 3.349280 8.343305 6.071430 5.838931 5.715646 1.786437 1.789112 0.000000 7.579338 6.424104 8.608238 8.508071 7.320945 2.808552 2.109841 5.232899 4.147755 5.717053 2.789221 8.491395 9.155969 1.092600 4.498487 5.064866 6.285867 6.540888 2.854022 8.352306 9.502739 7.795179 8.508470 9.896917 9.731138 0.000000 7.285895 6.439924 8.493432 8.150100 6.726893 2.799758 2.109419 5.226019 4.146648 5.701809 2.784873 8.512305 9.010550 1.092503 4.506555 5.043130 6.515565 6.283081 2.859634 8.223216 9.579095 8.012273 8.535151 9.815242 9.493736 1.772370 0.000000 7.632808 6.727106 8.588874 8.755279 7.095942 3.826889 2.074971 5.720291 4.441144 6.522218 3.327652 8.303797 9.616753 1.088417 4.427633 6.047257 7.221440 7.226223 2.291197 7.946360 9.313781 7.713882 9.118529 10.282859 10.258593 1.775742 1.775604 0.000000 C7H14NO5P 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 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8386,-.2901,.4745;.7546,.0453,-.6798;2.893,-1.153,-.3421;2.6286,1.0487,.7961;1.2537,-.8873,1.7021;-3.3867,1.3049,-.0474;-3.7717,-.9228,.0323;-.5057,.6286,-.4343;-1.5271,-.223,-.2936;-.4561,2.1134,-.4382;-2.9478,.1391,-.0958;2.533,-2.4396,-.9296;3.2409,1.8628,-.2506;-5.2056,-.77,.2308;-1.2949,-1.2814,-.331;-1.4431,2.5418,-.2939;-.0394,2.4564,-1.3902;.2154,2.4608,.3537;-3.3836,-1.8537,-.0156;2.1668,-3.1147,-.1553;3.4497,-2.8289,-1.3656;1.7781,-2.2922,-1.7025;2.5135,2.0742,-1.0343;4.1068,1.3403,-.6572;3.5469,2.7847,.2378;-5.6627,-.2417,-.6093;-5.4159,-.2109,1.1456;-5.6495,-1.7605,.3107; 1.1568720 0.2976397 0.2612961 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= 680 RedAO= T EigKep= 1.95D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 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= 758 757 757 758 758 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76258010852 -1047.84548857632 -0.082908467803 -1047.84519167050 0.000296905824 -1047.84710755485 -0.001915884354 -1047.84716939991 -0.000061845063 -1047.84717578017 -0.000006380261 -1047.84717677272 -0.000000992547 -1047.84717681385 -0.000000041132 -1047.84717681917 -0.000000005321 -1047.84717681930 -0.000000000126 -1047.84717681957 -0.000000000269 -1047.84717681943 0.000000000134 -1047.84717682 12 1.044160992338e+03 -4.685132845429e+03 1.484387945029e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 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. PT7313.700S 2024-05-16T20:31:32.000 -77.19653 -19.17558 -19.16871 -19.16870 -19.10592 -19.09691 -14.34381 -10.28282 -10.26382 -10.22530 -10.22401 -10.19414 -10.18065 -10.16729 -6.67205 -4.83543 -4.83475 -4.83247 -1.11491 -1.05962 -1.04691 -1.04115 -0.98526 -0.92584 -0.80990 -0.74074 -0.73041 -0.70656 -0.69797 -0.64108 -0.59190 -0.56242 -0.53776 -0.52809 -0.50758 -0.49360 -0.47939 -0.47173 -0.46476 -0.45801 -0.45444 -0.44915 -0.43795 -0.42951 -0.41964 -0.40184 -0.39292 -0.39093 -0.38728 -0.37121 -0.36845 -0.35457 -0.35013 -0.33246 -0.32493 -0.31568 -0.27743 -0.27623 -0.26118 -0.04551 -0.00211 0.01140 0.01776 0.01933 0.03014 0.03406 0.03808 0.04625 0.05277 0.05486 0.05526 0.06309 0.06393 0.07144 0.07612 0.07757 0.08395 0.08678 0.09055 0.09504 0.09760 0.10449 0.11000 0.11413 0.11451 0.12299 0.12963 0.13249 0.13554 0.13672 0.14206 0.14913 0.15292 0.16052 0.16591 0.16821 0.17452 0.17901 0.18201 0.18737 0.19235 0.19676 0.20193 0.20274 0.20619 0.21572 0.21800 0.21834 0.22079 0.22790 0.22978 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2.24505 2.26396 2.28556 2.29790 2.31166 2.32290 2.35326 2.37545 2.39877 2.40203 2.42698 2.45717 2.47532 2.49155 2.53885 2.54792 2.58698 2.63410 2.68307 2.70539 2.71279 2.71650 2.75942 2.77395 2.77688 2.78998 2.79672 2.81006 2.82068 2.82807 2.84742 2.85058 2.86258 2.88627 2.90889 2.91873 2.92776 2.93346 2.95457 2.96954 2.97663 2.98821 3.00068 3.00997 3.01473 3.03559 3.04403 3.05544 3.07009 3.09381 3.10039 3.11593 3.12739 3.13541 3.15311 3.18226 3.22965 3.23247 3.25637 3.26286 3.29340 3.29930 3.30272 3.30929 3.33323 3.34473 3.34849 3.36430 3.36617 3.38036 3.38188 3.40803 3.41534 3.42909 3.44923 3.46494 3.48426 3.50734 3.50951 3.52680 3.52782 3.53937 3.54440 3.55971 3.57732 3.58180 3.59217 3.59680 3.60390 3.61699 3.63803 3.65065 3.65242 3.66026 3.67792 3.69853 3.70380 3.71748 3.73469 3.74681 3.76321 3.77018 3.77458 3.78314 3.78936 3.80074 3.81563 3.84310 3.85095 3.86029 3.88927 3.92469 3.96376 3.97404 3.99181 4.00881 4.05583 4.06492 4.10284 4.12388 4.15136 4.15884 4.17565 4.20807 4.22801 4.25174 4.26502 4.26854 4.27230 4.28257 4.28392 4.29724 4.31917 4.31969 4.34472 4.34856 4.34937 4.37435 4.37868 4.38529 4.39878 4.40918 4.42099 4.42421 4.42630 4.44661 4.46607 4.47983 4.48550 4.49606 4.52687 4.53336 4.56675 4.57342 4.59095 4.59416 4.63286 4.63894 4.69129 4.72786 4.73583 4.76670 4.77155 4.78231 4.83511 4.86233 4.94592 4.95327 5.00546 5.03421 5.04157 5.04818 5.05543 5.06885 5.09343 5.12325 5.13687 5.14226 5.15293 5.15701 5.16796 5.22473 5.23812 5.25132 5.26828 5.26977 5.30297 5.30805 5.32627 5.34318 5.37191 5.38610 5.40183 5.42501 5.45316 5.48434 5.49899 5.51837 5.55633 5.56401 5.58724 5.59186 5.59536 5.62638 5.63632 5.67354 5.70262 5.71147 5.74932 5.75626 5.76076 5.77260 5.77682 5.78234 5.80712 5.81623 5.82746 5.84948 5.85858 5.87466 5.91846 5.97363 5.97822 5.99897 6.10817 6.18123 6.25132 6.27369 6.29796 6.32966 6.39627 6.45743 6.50863 6.61734 6.82589 6.95402 7.10900 7.18402 7.26675 7.27314 7.28080 7.29020 7.33087 7.33732 7.34277 7.36064 7.38193 7.38812 7.46473 7.51149 7.58220 7.67854 7.69942 7.79948 7.87396 7.90802 7.92396 7.93567 7.94316 7.95212 7.98729 8.00332 8.07063 8.07551 8.10921 8.12262 8.13687 8.24662 8.41745 8.48080 8.49592 8.64431 10.36171 10.59296 10.79087 11.18376 11.31403 14.16328 14.20267 14.24903 14.36483 14.36830 14.37739 14.38243 14.39719 14.40286 14.41374 14.43176 14.44147 14.46329 14.48268 14.50547 14.51014 14.52149 14.61528 14.62878 14.65347 14.80340 14.83097 14.84038 14.87661 14.88851 14.99741 15.08448 15.14481 24.25585 24.26186 24.29375 24.37567 24.55713 25.13353 25.75024 36.13368 50.12193 50.13919 50.15007 50.19701 50.41410 164.62632 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 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.923192 -0.635572 -0.518896 -0.505336 -0.549191 -0.916944 -0.759581 0.828453 -0.570253 -0.153756 0.619277 -0.103927 -0.165039 -0.031394 0.158605 0.195781 0.182187 0.175359 0.269406 0.183484 0.168535 0.187960 0.203140 0.182931 0.169119 0.155508 0.155586 0.151364 -0.00000 1.8339 -3.4606 -5.8710 7.0574 -78.0943 -76.0184 -99.4561 22.9789 -10.9139 4.4317 6.4286 8.5045 -14.9332 22.9789 -10.9139 4.4317 1.9362 -26.0154 -18.5156 39.8337 -72.3979 -15.2964 -1.3385 4.5989 -15.7261 8.2661 -3641.2142 -891.4716 -375.3757 360.5474 -91.2354 52.8216 23.2649 -29.8615 18.7903 -746.0390 -754.6416 -222.0109 12.3067 -33.4910 -5.7256 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON12 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8471768 RMSD=2.891e-09 Dipole=-0.4840681,0.4795701,-2.6916915 Quadrupole=4.6822089,1.7976203,-6.4798293,19.4622518,2.628653,-6.5078749 PG=C01 [X(C7H14N1O5P1)] 0 -1.8713135479 0.4678495392 0.2340442414 0 -0.7121151689 -0.2556027557 -0.6336158249 0 -2.8244509411 1.0009902612 -0.9193979817 0 -2.7338549882 -0.6700753519 0.9277882884 0 -1.3641852635 1.4499939751 1.2259960362 0 3.315814803 -1.2473612462 0.7551636965 0 3.7760072899 0.8663359307 0.0938090738 0 0.5019722083 -0.7265502885 -0.092311496 0 1.53992022 0.1133788899 -0.1655548187 0 0.3975741812 -2.1198436256 0.4126009115 0 2.9258824493 -0.1678503774 0.2687526819 0 -2.37115856 2.0007338442 -1.8812823951 0 -3.2907151144 -1.7925564387 0.1773618549 0 5.1828219074 0.7815323137 0.4577070451 0 1.3510833395 1.0945462843 -0.5864631502 0 1.3532409326 -2.4786134785 0.7818640942 0 0.0454290576 -2.7691039254 -0.3949680106 0 -0.3473427942 -2.1655883805 1.2136476949 0 3.4279007036 1.7254684302 -0.3065334889 0 -2.0428005536 2.9000574422 -1.3589119806 0 -3.2350627688 2.221076825 -2.5033891554 0 -1.5630667631 1.5884698963 -2.4863471372 0 -2.5115913305 -2.2683479774 -0.4181059894 0 -4.1014430953 -1.4375185057 -0.4588978473 0 -3.6688658363 -2.4851026742 0.9254309938 0 5.6854232222 -0.0089730046 -0.104670214 0 5.2987095591 0.5735559913 1.5239517312 0 5.6555976021 1.7348714633 0.2290592235