Gaussian 16 GINC-FUENLABRADA APULGAR Optimization iodocarb CONF2 water EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 66 C1[X(C8H12INO2)] C1[X(C8H12INO2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 268.99556999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.78,.2798,.1111;-2.1818,2.1189,.6181;-2.2004,1.0315,-1.3574;-3.5893,.4324,.3487;-3.3372,-2.0415,.2846;-1.8553,-2.0974,-.0662;-4.0734,-.8089,-.2235;-1.2001,-3.3805,.4231;-2.6247,1.1622,-.2242;-1.0693,2.8845,.1729;.1465,2.0827,.1303;1.1439,1.4083,.1248;-3.8417,-2.9177,-.1339;-3.4604,-2.1104,1.3703;-1.329,-1.244,.3714;-1.7329,-2.0132,-1.1497;-5.1332,-.8944,.0166;-4.0071,-.7417,-1.3087;-1.6676,-4.2609,-.0216;-.1396,-3.4077,.1699;-1.2815,-3.4781,1.5073;-3.7584,.5753,1.3338;-1.2603,3.3462,-.798;-.9592,3.6876,.9013; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4601771/Gau-29397.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4601771/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF2/opt-b3 #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=7,11=2,16=1,17=8,25=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=7,6=1,11=2,16=1,17=8,25=1,30=1,70=32205,71=1,72=1,74=-5,82=7,124=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 iodocarb CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 1.9876 1.3494 1.422 1.2171 1.4501 1.3384 1.0096 1.5239 1.5229 1.0943 1.0949 1.5216 1.094 1.0936 1.09 1.0893 1.0915 1.0906 1.0916 1.457 1.0919 1.0898 1.204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 116.3008 122.5758 116.7635 117.4619 115.0224 109.3209 109.5925 107.3196 109.1132 106.079 112.0673 110.3147 109.5198 108.7837 109.5889 106.4026 113.5659 107.7445 108.6629 109.4522 110.6654 106.4674 111.3888 111.4151 111.2645 107.5651 107.4967 107.5051 122.8794 110.8504 126.2497 111.4471 111.6674 105.4618 110.6507 109.9249 107.4779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 5 5 5 5 -1 -1 -2 -2 179.3055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.4718 181.4095 180.1601 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -7.1619 174.3937 -69.1812 55.1371 171.5733 91.5179 -147.0797 -32.1042 -67.7345 53.6679 168.6434 -168.3178 13.3023 -9.2013 172.4187 -177.6423 60.987 -55.8026 -56.8585 -178.2291 64.9812 59.0109 -62.3597 -179.1494 -63.4344 176.1226 59.0888 174.693 54.25 -62.7838 60.167 -60.2761 -177.3099 60.1017 -179.7818 -59.8259 -177.6512 -57.5346 62.4213 -61.6985 58.418 178.374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 Berny optimization. local minimum Step number 19 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00355 0.00378 0.00456 0.00494 0.00572 0.01238 0.01829 0.02603 0.03534 0.03626 0.04550 0.04686 0.04713 0.04903 0.05051 0.05416 0.05558 0.05600 0.07282 0.08001 0.08400 0.08707 0.09697 0.10432 0.11246 0.11666 0.12290 0.12471 0.13172 0.14494 0.15139 0.15978 0.16004 0.16008 0.16465 0.19255 0.22041 0.22149 0.22596 0.24482 0.25090 0.26930 0.27972 0.29576 0.30419 0.30558 0.34062 0.34278 0.34340 0.34433 0.34585 0.34641 0.34756 0.34780 0.34786 0.34914 0.35121 0.35768 0.36726 0.41422 0.45987 0.48134 0.56478 0.64127 0.92345 1.03966 -2.31574927e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.79760 2.59246 2.74224 2.31564 2.77241 2.54417 1.91273 2.89630 2.89428 2.07190 2.07347 2.89108 2.06975 2.07098 2.06246 2.06026 2.06925 2.06666 2.06951 2.75538 2.06279 2.05932 2.28141 2.01541 2.12266 2.03549 2.01872 2.00116 1.91081 1.91136 1.87609 1.89906 1.85996 1.96204 1.91972 1.90592 1.90077 1.91623 1.85619 1.96750 1.87998 1.87957 1.92089 1.93505 1.87765 1.94041 1.94087 1.93646 1.88430 1.87923 1.87997 2.14272 1.93556 2.20459 1.93412 1.92113 1.82379 1.93939 1.94282 1.89907 3.06098 3.11995 3.15084 3.16654 -0.26481 2.90204 -1.18287 0.96949 3.00596 1.57226 -2.58837 -0.56784 -1.06931 1.05325 3.07378 -2.86167 0.30629 -0.21563 2.95232 -3.14077 1.02120 -1.00958 -1.03105 3.13091 1.10013 1.00233 -1.11889 3.13351 -1.10495 3.07902 1.00374 3.04951 0.95030 -1.12498 1.04177 -1.05744 -3.13272 1.04263 -3.14033 -1.04823 -3.10856 -1.00834 1.08376 -1.08271 1.01752 3.10962 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00092 0.00124 -0.00006 -0.00009 -0.00047 -0.00006 -0.00016 -0.00010 0.00005 0.00003 0.00006 -0.00006 0.00003 -0.00001 0.00005 0.00000 -0.00002 0.00003 -0.00044 -0.00002 -0.00004 0.00002 -0.00048 0.00077 0.00066 0.00066 -0.00010 0.00000 0.00015 -0.00006 0.00004 -0.00004 -0.00007 -0.00011 0.00006 0.00017 -0.00004 -0.00001 0.00005 -0.00023 0.00006 0.00004 0.00005 0.00003 -0.00006 0.00005 -0.00003 0.00003 0.00001 0.00001 -0.00000 -0.00023 0.00024 0.00032 -0.00030 -0.00073 0.00055 -0.00008 0.00015 -0.00139 -0.00058 -0.00041 -0.00017 -0.00540 -0.00569 0.00197 0.00269 0.00233 0.00052 0.00044 0.00039 -0.00428 -0.00436 -0.00441 -0.00434 -0.00463 0.00042 0.00012 -0.00024 -0.00033 -0.00029 -0.00039 -0.00047 -0.00044 -0.00035 -0.00043 -0.00039 -0.00056 -0.00033 -0.00042 -0.00046 -0.00023 -0.00032 -0.00040 -0.00017 -0.00026 -0.00098 -0.00095 -0.00093 -0.00105 -0.00102 -0.00100 -0.00099 -0.00096 -0.00094 -0.00001 -0.00092 -0.00123 0.00006 0.00010 0.00047 0.00006 0.00016 0.00010 -0.00005 -0.00003 -0.00006 0.00005 -0.00003 0.00001 -0.00006 -0.00000 0.00002 -0.00004 0.00044 0.00002 0.00003 -0.00003 0.00047 -0.00078 -0.00066 -0.00066 0.00011 -0.00001 -0.00016 0.00005 -0.00005 0.00005 0.00006 0.00012 -0.00006 -0.00017 0.00004 0.00001 -0.00005 0.00024 -0.00006 -0.00005 -0.00004 -0.00002 0.00006 -0.00005 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 0.00024 -0.00024 -0.00032 0.00029 0.00073 -0.00055 0.00008 -0.00015 0.00140 0.00056 0.00038 0.00019 0.00546 0.00574 -0.00199 -0.00270 -0.00235 -0.00052 -0.00045 -0.00039 0.00428 0.00434 0.00441 0.00436 0.00465 -0.00039 -0.00010 0.00024 0.00033 0.00029 0.00038 0.00048 0.00043 0.00035 0.00044 0.00039 0.00060 0.00036 0.00046 0.00050 0.00026 0.00035 0.00044 0.00020 0.00029 0.00099 0.00096 0.00093 0.00106 0.00103 0.00100 0.00100 0.00097 0.00094 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00006 0.00005 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 3.79759 2.59245 2.74225 2.31563 2.77242 2.54417 1.91272 2.89630 2.89428 2.07190 2.07347 2.89108 2.06975 2.07098 2.06246 2.06026 2.06925 2.06665 2.06951 2.75538 2.06279 2.05931 2.28141 2.01541 2.12266 2.03549 2.01872 2.00117 1.91081 1.91136 1.87608 1.89906 1.85997 1.96203 1.91972 1.90592 1.90076 1.91623 1.85619 1.96750 1.87999 1.87957 1.92087 1.93505 1.87765 1.94042 1.94087 1.93646 1.88430 1.87923 1.87997 2.14270 1.93557 2.20460 1.93412 1.92113 1.82379 1.93940 1.94282 1.89908 3.06099 3.11994 3.15082 3.16656 -0.26476 2.90210 -1.18289 0.96947 3.00594 1.57225 -2.58839 -0.56784 -1.06931 1.05323 3.07378 -2.86165 0.30630 -0.21561 2.95234 -3.14077 1.02120 -1.00958 -1.03106 3.13091 1.10013 1.00233 -1.11889 3.13351 -1.10491 3.07905 1.00378 3.04955 0.95034 -1.12494 1.04181 -1.05741 -3.13268 1.04263 -3.14033 -1.04823 -3.10856 -1.00834 1.08376 -1.08270 1.01753 3.10962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000483 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.168154e-11 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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0096 1.3719 1.4511 1.2254 1.4671 1.3463 1.0122 1.5327 1.5316 1.0964 1.0972 1.5299 1.0953 1.0959 1.0914 1.0902 1.095 1.0936 1.0951 1.4581 1.0916 1.0897 1.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 115.4746 121.6194 116.6251 115.6641 114.6579 109.4816 109.5129 107.4918 108.808 106.568 112.4166 109.9918 109.2011 108.9059 109.7917 106.3518 112.7295 107.7151 107.6917 110.0586 110.87 107.5813 111.1775 111.2038 110.9512 107.9623 107.6718 107.7141 122.7687 110.8997 126.3138 110.8169 110.0728 104.4957 111.1191 111.3154 108.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 5 5 5 -1 -1 -2 175.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7602 180.5299 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -15.1726 166.2749 -67.7734 55.5476 172.2286 90.0836 -148.303 -32.5349 -61.2668 60.3466 176.1147 -163.9616 17.5489 -12.3549 169.1556 -179.9526 58.5104 -57.8447 -59.075 179.3881 63.0329 57.4291 -64.1078 179.537 -63.3091 176.4149 57.5103 174.7243 54.4483 -64.4564 59.6891 -60.5869 -179.4915 59.738 -179.9278 -60.0594 -178.1076 -57.7735 62.0949 -62.0345 58.2997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0215570291 PCM SMD-Coulomb. 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0.7942905 0.2933478 0.2246617 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 -3.78099831e-01 4.50896422e-01 -1.33801737e+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 53 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.007119936 -0.005421082 -0.000282078 -0.005574630 0.005675383 0.012152000 0.005027154 -0.002328100 -0.015120179 -0.004328265 -0.000118923 0.003444674 -0.001245015 -0.002350956 0.001064554 0.002042005 0.001363187 -0.000675273 -0.005590586 -0.004704658 -0.003944673 0.002261329 -0.002431649 0.000624213 -0.005894031 -0.003544489 0.003293977 0.012072105 0.007834269 -0.002662943 -0.001763783 0.003302336 0.000027740 -0.001774784 0.001574686 0.000285086 -0.000660963 -0.001359823 -0.000926600 0.000037669 0.000445255 0.001723909 -0.000153414 0.001952702 0.000139309 -0.000239723 0.000441944 -0.001598526 -0.001567058 0.000257407 0.000804430 0.001586957 0.001024076 -0.001042827 -0.001339904 -0.001734578 -0.001084310 0.002298075 0.000033619 -0.000567539 -0.000419696 0.000055038 0.002406094 0.001177317 0.001487539 0.001643008 -0.002059587 -0.001451277 -0.000937575 -0.001011110 -0.000001906 0.001233529 0.015120179 0.003768683 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.792280258155 -528.792390113662 -0.000109855507 -528.792389833963 0.000000279698 -528.792391918941 -0.000002084978 -528.792392046017 -0.000000127076 -528.792392075404 -0.000000029386 -528.792392076138 -0.000000000735 -528.792392076472 -0.000000000334 -528.792392076482 -0.000000000010 -528.792392076480 0.000000000003 -528.792392076 10 5.183923337594e+02 -2.579582901234e+03 8.572925731637e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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) PT11730.400S 2022-12-15T12:47:15.000 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.466381 -0.138791 -0.466442 -0.308041 -0.250722 -0.103558 -0.266330 -0.614767 0.184175 -0.233334 1.585076 -2.025691 0.156972 0.160994 0.156176 0.154618 0.173142 0.176969 0.142442 0.146803 0.143083 0.319429 0.224848 0.216569 -0.00000 -19.17402 -19.11187 -14.34289 -10.33122 -10.25413 -10.20423 -10.20117 -10.18410 -10.16060 -10.15656 -10.14887 -1.11756 -1.02783 -0.93876 -0.80308 -0.78719 -0.75211 -0.72161 -0.69068 -0.64303 -0.59545 -0.58382 -0.56411 -0.51682 -0.50432 -0.46571 -0.46391 -0.46103 -0.44075 -0.43919 -0.41759 -0.41575 -0.39126 -0.38077 -0.36090 -0.34675 -0.33420 -0.32955 -0.32809 -0.32292 -0.32085 -0.30294 -0.26974 -0.25826 -0.25306 -0.02927 0.00020 0.01054 0.01730 0.02230 0.02705 0.03124 0.03530 0.04338 0.05088 0.05531 0.05988 0.06145 0.07332 0.07585 0.08272 0.08908 0.09204 0.09599 0.10589 0.11232 0.11282 0.12456 0.12808 0.13277 0.14301 0.14346 0.14793 0.15545 0.15882 0.16642 0.17391 0.18051 0.18371 0.18857 0.19220 0.19533 0.20506 0.20732 0.21045 0.21743 0.22109 0.22209 0.22891 0.23656 0.24138 0.24786 0.25131 0.25533 0.25971 0.26212 0.26583 0.27846 0.28544 0.29656 0.30079 0.30546 0.30973 0.31516 0.31815 0.32138 0.33358 0.34419 0.35257 0.37159 0.39147 0.40146 0.40600 0.42032 0.42844 0.45309 0.45915 0.47711 0.48575 0.49661 0.49980 0.52509 0.53674 0.54479 0.55058 0.56463 0.57460 0.58617 0.59121 0.59546 0.61201 0.62341 0.62883 0.64269 0.65638 0.65802 0.66607 0.67544 0.68737 0.69068 0.69612 0.70322 0.70664 0.71383 0.72297 0.72547 0.74058 0.74538 0.75438 0.78076 0.78793 0.80648 0.83866 0.85428 0.86362 0.87666 0.89573 0.90589 0.96043 0.97418 0.98592 1.00806 1.02989 1.03454 1.04761 1.07269 1.07829 1.10632 1.12206 1.16502 1.17490 1.19115 1.21718 1.23077 1.23587 1.26190 1.28070 1.28402 1.29911 1.32222 1.33638 1.37097 1.37569 1.38419 1.41004 1.43485 1.46317 1.47538 1.52087 1.53015 1.54365 1.55922 1.57053 1.57561 1.58716 1.59460 1.61321 1.63012 1.63902 1.64965 1.65532 1.67188 1.68234 1.68713 1.69606 1.72913 1.73607 1.73830 1.75007 1.76012 1.77230 1.78988 1.79238 1.82630 1.84270 1.87853 1.89075 1.89703 1.92119 1.93655 1.94633 1.99426 1.99873 2.02284 2.06146 2.09355 2.11094 2.14081 2.17293 2.21025 2.21631 2.23713 2.29265 2.30902 2.33121 2.36100 2.37958 2.38491 2.41347 2.44898 2.46509 2.48564 2.52510 2.53893 2.55141 2.57007 2.57389 2.58351 2.61068 2.62407 2.63458 2.64188 2.66278 2.69378 2.70304 2.71200 2.72899 2.74631 2.77187 2.77369 2.78726 2.80429 2.80901 2.82212 2.83894 2.86485 2.87980 2.89663 2.93046 2.94876 2.95260 2.95734 2.97838 2.99169 3.03477 3.06458 3.07582 3.08997 3.19344 3.20512 3.24897 3.32404 3.35574 3.37965 3.41638 3.46114 3.58782 3.62493 3.79650 3.79945 3.82084 3.82870 3.85308 3.85702 3.88156 3.90331 3.99324 4.06361 4.09964 4.12476 4.21534 4.35693 4.80891 4.90982 5.04041 5.09923 5.20836 5.38116 5.67266 5.84909 12.14375 23.35507 23.81664 23.86318 23.87716 23.89911 23.93130 23.98505 24.86947 35.60703 49.90034 50.01756 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.468149 -0.166609 -0.456726 -0.268848 -0.244524 -0.154204 -0.294755 -0.602912 0.177860 -0.342424 1.793487 -2.109753 0.161139 0.163260 0.170768 0.157172 0.176368 0.178637 0.142141 0.147637 0.145956 0.310960 0.226740 0.220480 -0.00000 -1.97127845e-02 8.09759550e-01 -1.32024936e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0501 2.0582 -3.3557 3.9370 -73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083 7.6849 2.3358 -10.0207 -3.0148 8.7462 3.3083 163.1038 -29.1530 -10.8978 51.5925 46.0771 -18.7212 58.3137 8.5366 -0.1668 -4.6025 -2679.0857 -1582.5376 -257.6722 17.9586 78.1455 79.1534 24.3929 42.1278 13.2165 -772.0735 -533.7195 -329.3959 13.6758 -2.9591 5.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7923921 6.456E-9 4.961E-6 6.4012375,1.7193265,-8.1205641,1.6939084,-5.9050384,2.5026669 C01 [X(C8H12I1N1O2)] -0.1119558 -0.7572584 1.3465449 -0.000001224 0.000008595 -0.000011969 -0.000006207 -0.000003491 0.000007303 -0.000006243 0.000003712 0.000006557 -0.000000211 -0.000002349 0.000007260 0.000002309 -0.000003123 0.000001082 0.000002772 0.000001229 -0.000004011 -0.000001940 -0.000004347 0.000003102 0.000005452 0.000000146 -0.000007523 -0.000006343 -0.000002223 0.000004649 0.000000026 0.000005604 0.000002042 -0.000002528 0.000001302 -0.000000174 -0.000002081 0.000004987 -0.000004796 0.000003894 -0.000001635 -0.000000804 0.000006495 -0.000004743 -0.000000535 0.000001592 0.000000195 -0.000002958 -0.000001377 0.000002910 -0.000003186 0.000001268 -0.000006308 0.000008135 -0.000002905 -0.000000258 0.000006859 0.000006223 0.000001411 -0.000009101 0.000003714 0.000003277 -0.000011095 0.000008576 -0.000001428 -0.000009409 0.000002328 -0.000005379 0.000006597 -0.000008903 0.000002662 0.000006454 -0.000004687 -0.000000746 0.000005521 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization iodocarb CONF2 water EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; Optimization iodocarb CONF2 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF2/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 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0096 1.3719 1.4511 1.2254 1.4671 1.3463 1.0122 1.5327 1.5316 1.0964 1.0972 1.5299 1.0953 1.0959 1.0914 1.0902 1.095 1.0936 1.0951 1.4581 1.0916 1.0897 1.2073 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 115.4746 121.6194 116.6251 115.6641 114.6579 109.4816 109.5129 107.4918 108.808 106.568 112.4166 109.9918 109.2011 108.9059 109.7917 106.3518 112.7295 107.7151 107.6917 110.0586 110.87 107.5813 111.1775 111.2038 110.9512 107.9623 107.6718 107.7141 122.7687 110.8997 126.3138 110.8169 110.0728 104.4957 111.1191 111.3154 108.8089 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 5 5 5 5 -1 -1 -2 -2 175.381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.7602 180.5299 181.4296 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 21 -15.1726 166.2749 -67.7734 55.5476 172.2286 90.0836 -148.303 -32.5349 -61.2668 60.3466 176.1147 -163.9616 17.5489 -12.3549 169.1556 -179.9526 58.5104 -57.8447 -59.075 179.3881 63.0329 57.4291 -64.1078 179.537 -63.3091 176.4149 57.5103 174.7243 54.4483 -64.4564 59.6891 -60.5869 -179.4915 59.738 -179.9278 -60.0594 -178.1076 -57.7735 62.0949 -62.0345 58.2997 178.1681 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00223 0.00303 0.00328 0.00379 0.00522 0.01031 0.01456 0.02434 0.02904 0.03416 0.03733 0.03751 0.03765 0.03919 0.04329 0.04481 0.04530 0.05301 0.07082 0.07217 0.07361 0.08082 0.08311 0.08556 0.09848 0.10764 0.11339 0.11467 0.11974 0.12276 0.12730 0.13463 0.13864 0.15733 0.18342 0.18902 0.19148 0.19608 0.20803 0.22684 0.23636 0.25065 0.26390 0.28184 0.29520 0.29978 0.31486 0.32185 0.32290 0.32396 0.32767 0.32918 0.33059 0.33453 0.33629 0.33815 0.34063 0.34307 0.35305 0.37827 0.41554 0.45863 0.49561 0.53143 0.76543 1.04274 Angle between quadratic step and forces= 69.59 degrees. 1 2 0.00005703 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.79760 2.59246 2.74224 2.31564 2.77241 2.54417 1.91273 2.89630 2.89428 2.07190 2.07347 2.89108 2.06975 2.07098 2.06246 2.06026 2.06925 2.06666 2.06951 2.75538 2.06279 2.05932 2.28141 2.01541 2.12266 2.03549 2.01872 2.00116 1.91081 1.91136 1.87609 1.89906 1.85996 1.96204 1.91972 1.90592 1.90077 1.91623 1.85619 1.96750 1.87998 1.87957 1.92089 1.93505 1.87765 1.94041 1.94087 1.93646 1.88430 1.87923 1.87997 2.14272 1.93556 2.20459 1.93412 1.92113 1.82379 1.93939 1.94282 1.89907 3.06098 3.11995 3.15084 3.16654 -0.26481 2.90204 -1.18287 0.96949 3.00596 1.57226 -2.58837 -0.56784 -1.06931 1.05325 3.07378 -2.86167 0.30629 -0.21563 2.95232 -3.14077 1.02120 -1.00958 -1.03105 3.13091 1.10013 1.00233 -1.11889 3.13351 -1.10495 3.07902 1.00374 3.04951 0.95030 -1.12498 1.04177 -1.05744 -3.13272 1.04263 -3.14033 -1.04823 -3.10856 -1.00834 1.08376 -1.08271 1.01752 3.10962 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 3.79759 2.59246 2.74226 2.31563 2.77242 2.54417 1.91273 2.89630 2.89428 2.07190 2.07347 2.89108 2.06975 2.07098 2.06246 2.06026 2.06925 2.06665 2.06951 2.75538 2.06279 2.05931 2.28141 2.01541 2.12265 2.03549 2.01871 2.00117 1.91081 1.91136 1.87608 1.89906 1.85997 1.96203 1.91972 1.90592 1.90077 1.91623 1.85619 1.96750 1.87999 1.87957 1.92088 1.93505 1.87766 1.94041 1.94087 1.93646 1.88430 1.87923 1.87997 2.14271 1.93557 2.20460 1.93412 1.92113 1.82379 1.93940 1.94282 1.89908 3.06100 3.11995 3.15084 3.16656 -0.26479 2.90206 -1.18288 0.96948 3.00595 1.57227 -2.58837 -0.56783 -1.06926 1.05329 3.07383 -2.86164 0.30631 -0.21564 2.95231 -3.14077 1.02119 -1.00959 -1.03107 3.13090 1.10011 1.00232 -1.11890 3.13350 -1.10493 3.07904 1.00376 3.04954 0.95033 -1.12496 1.04179 -1.05742 -3.13270 1.04263 -3.14033 -1.04824 -3.10856 -1.00834 1.08376 -1.08270 1.01753 3.10962 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000333 0.000057 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.257672e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 10 10 10 11 12 9 10 9 7 9 22 6 7 13 14 8 15 16 17 18 19 20 21 11 23 24 12 2.0096 1.3719 1.4511 1.2254 1.4671 1.3463 1.0122 1.5327 1.5316 1.0964 1.0972 1.5299 1.0953 1.0959 1.0914 1.0902 1.095 1.0936 1.0951 1.4581 1.0916 1.0897 1.2073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 7 7 9 6 6 6 7 7 13 5 5 5 8 8 15 4 4 4 5 5 17 6 6 6 19 19 20 2 2 3 2 2 2 11 11 23 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 10 9 22 22 7 13 14 13 14 14 8 15 16 15 16 16 5 17 18 17 18 18 19 20 21 20 21 21 3 4 4 11 23 24 23 24 24 115.4746 121.6194 116.6251 115.6641 114.6579 109.4816 109.5129 107.4918 108.808 106.568 112.4166 109.9918 109.2011 108.9059 109.7917 106.3518 112.7295 107.7151 107.6917 110.0586 110.87 107.5813 111.1775 111.2038 110.9512 107.9623 107.6718 107.7141 122.7687 110.8997 126.3138 110.8169 110.0728 104.4957 111.1191 111.3154 108.8089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 5 5 5 -1 -1 -2 175.381 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.7602 180.5299 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 10 10 9 9 9 9 9 9 22 22 22 7 7 22 22 7 7 7 13 13 13 14 14 14 6 6 6 13 13 13 14 14 14 5 5 5 15 15 15 16 16 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 9 9 10 10 10 7 7 7 7 7 7 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 3 4 11 23 24 5 17 18 5 17 18 2 3 2 3 8 15 16 8 15 16 8 15 16 4 17 18 4 17 18 4 17 18 19 20 21 19 20 21 19 20 -15.1726 166.2749 -67.7734 55.5476 172.2286 90.0836 -148.303 -32.5349 -61.2668 60.3466 176.1147 -163.9616 17.5489 -12.3549 169.1556 -179.9526 58.5104 -57.8447 -59.075 179.3881 63.0329 57.4291 -64.1078 179.537 -63.3091 176.4149 57.5103 174.7243 54.4483 -64.4564 59.6891 -60.5869 -179.4915 59.738 -179.9278 -60.0594 -178.1076 -57.7735 62.0949 -62.0345 58.2997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0236473926 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.287213 0.000000 5.209996 2.281083 0.000000 6.102049 2.238828 2.295239 0.000000 5.871422 4.304910 3.677642 2.496902 0.000000 4.453958 4.203903 3.399743 3.094174 1.532657 0.000000 6.498773 3.614726 2.873256 1.467097 1.531587 2.579431 0.000000 4.381652 5.466517 4.859099 4.493804 2.545180 1.529895 3.932571 0.000000 5.363603 1.371871 1.225382 1.346317 3.310331 3.313778 2.456830 4.753706 0.000000 4.670098 1.451130 2.691459 3.554073 5.328478 4.850460 4.790844 5.990296 2.387530 0.000000 3.216473 2.394928 3.032433 4.036692 5.154814 4.297269 5.019410 5.180124 2.943588 1.458085 0.000000 2.009606 3.417947 3.693364 4.673866 5.222987 4.086708 5.416810 4.656058 3.725973 2.663184 1.207272 0.000000 6.606104 5.343865 4.463442 3.411409 1.096403 2.161477 2.134787 2.779388 4.256426 6.355381 6.154345 6.150469 0.000000 6.098201 4.436239 4.354816 2.739422 1.097234 2.162496 2.152503 2.767324 3.714345 5.547388 5.391409 5.460830 1.758439 0.000000 3.761519 3.343771 2.939971 2.778093 2.167134 1.095266 2.825375 2.150826 2.709262 3.877384 3.264775 3.105196 3.069349 2.523612 0.000000 4.552703 4.485242 3.113544 3.442528 2.157522 1.095915 2.808299 2.162644 3.422645 4.976411 4.425746 4.215660 2.504238 3.063836 1.753994 0.000000 7.546411 4.310182 3.778850 2.077976 2.164157 3.510047 1.091408 4.706803 3.270887 5.606533 5.980894 6.441263 2.427998 2.487980 3.829988 3.784120 0.000000 6.586032 3.917734 2.513532 2.076815 2.173504 2.829157 1.090244 4.250501 2.580053 4.904083 5.127974 5.522214 2.504590 3.066350 3.156843 2.617135 1.760296 0.000000 5.305118 6.341212 5.505396 5.094768 2.809207 2.179447 4.245697 1.095000 5.484147 6.936342 6.182614 5.674328 2.596190 3.121740 3.071002 2.528347 4.878404 4.470054 0.000000 3.578739 5.761330 5.111991 5.153201 3.497974 2.178738 4.749300 1.093627 5.153232 6.025596 4.999230 4.256063 3.782770 3.773717 2.487237 2.504389 5.623512 4.939603 1.770213 0.000000 4.645085 5.573812 5.396401 4.654197 2.808336 2.176717 4.244221 1.095139 5.053312 6.178966 5.399859 4.897538 3.142958 2.581818 2.511887 3.077879 4.900879 4.795996 1.768165 1.767534 0.000000 6.289353 2.315587 3.143034 1.012171 2.810317 3.491318 2.123165 4.697618 2.004350 3.723863 4.225553 4.863472 3.771060 2.640123 3.072632 4.082146 2.458429 2.973978 5.361229 5.396647 4.619402 0.000000 5.176260 2.093955 2.534273 3.938051 5.785475 5.312823 5.073008 6.552123 2.642838 1.091582 2.112938 3.233060 6.736106 6.166589 4.449863 5.224591 5.878562 4.963842 7.423931 6.560814 6.885350 4.315417 0.000000 5.209328 2.021131 3.724162 4.257846 6.146728 5.741359 5.607722 6.799260 3.254342 1.089743 2.113933 3.241372 7.207916 6.219739 4.723580 5.974404 6.331097 5.829385 7.787385 6.831552 6.857013 4.214833 1.773736 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6894,.1837,.0293;-2.0212,-2.109,-.6838;-2.1663,-1.1401,1.3762;-3.3739,-.3466,-.4072;-2.8572,2.0905,-.2397;-1.3944,1.9536,.1965;-3.7638,.9342,.1926;-.5363,3.1349,-.2605;-2.4976,-1.1711,.1968;-.8537,-2.8469,-.2386;.3118,-1.9743,-.1596;1.216,-1.1761,-.107;-3.2783,3.013,.1771;-2.9064,2.1895,-1.3314;-.9684,1.0286,-.2067;-1.3506,1.8634,1.2878;-4.7953,1.1377,-.1002;-3.747,.8116,1.2758;-.9109,4.0783,.1504;.5026,3.0164,.0598;-.5405,3.2228,-1.3521;-3.4032,-.4021,-1.4174;-1.0551,-3.3221,.7232;-.7175,-3.6225,-.992; 0.7942905 0.2933478 0.2246617 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.792392076480 -528.792392076495 -0.000000000015 -528.792392076 2 5.183923343045e+02 -2.579582902077e+03 8.572925734615e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. Defaulting to unpruned grid for atomic number 53. 7398 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824737. 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= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.66D-14 1.33D-09 XBig12= 1.20D+02 4.27D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 1.73D+01 8.26D-01. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 1.93D-01 6.66D-02. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 6.86D-04 4.05D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.54D-06 1.99D-04. 55 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.31D-09 3.85D-06. 19 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 3.02D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 4.11D-15 7.07D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 437 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.563 27.473 192.446 7.246 0.591 154.908 199.429 34.632 190.867 10.497 2.618 156.926 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5002.900S 2022-12-15T12:57:42.000 -19.17402 -19.11187 -14.34289 -10.33122 -10.25413 -10.20423 -10.20117 -10.18410 -10.16060 -10.15656 -10.14887 -1.11756 -1.02783 -0.93876 -0.80308 -0.78719 -0.75211 -0.72161 -0.69068 -0.64303 -0.59545 -0.58382 -0.56411 -0.51682 -0.50432 -0.46571 -0.46391 -0.46103 -0.44075 -0.43919 -0.41759 -0.41575 -0.39126 -0.38077 -0.36090 -0.34675 -0.33420 -0.32955 -0.32809 -0.32292 -0.32085 -0.30294 -0.26974 -0.25826 -0.25306 -0.02927 0.00020 0.01054 0.01730 0.02230 0.02705 0.03124 0.03530 0.04338 0.05088 0.05531 0.05988 0.06145 0.07332 0.07585 0.08272 0.08908 0.09204 0.09599 0.10589 0.11232 0.11282 0.12456 0.12808 0.13277 0.14301 0.14346 0.14793 0.15545 0.15882 0.16642 0.17391 0.18051 0.18371 0.18857 0.19220 0.19533 0.20506 0.20732 0.21045 0.21743 0.22109 0.22209 0.22891 0.23656 0.24138 0.24786 0.25131 0.25533 0.25971 0.26212 0.26583 0.27846 0.28544 0.29656 0.30079 0.30546 0.30973 0.31516 0.31815 0.32138 0.33358 0.34419 0.35257 0.37159 0.39147 0.40146 0.40600 0.42032 0.42844 0.45309 0.45915 0.47711 0.48575 0.49661 0.49980 0.52509 0.53674 0.54479 0.55058 0.56463 0.57460 0.58617 0.59121 0.59546 0.61201 0.62341 0.62883 0.64269 0.65638 0.65802 0.66607 0.67544 0.68737 0.69068 0.69612 0.70322 0.70664 0.71383 0.72297 0.72547 0.74058 0.74538 0.75438 0.78076 0.78793 0.80648 0.83866 0.85428 0.86362 0.87666 0.89573 0.90589 0.96043 0.97418 0.98592 1.00806 1.02989 1.03454 1.04761 1.07269 1.07829 1.10632 1.12206 1.16502 1.17490 1.19115 1.21718 1.23077 1.23587 1.26190 1.28070 1.28402 1.29911 1.32222 1.33638 1.37097 1.37569 1.38419 1.41004 1.43485 1.46317 1.47538 1.52087 1.53015 1.54365 1.55922 1.57053 1.57561 1.58716 1.59460 1.61321 1.63012 1.63902 1.64965 1.65532 1.67188 1.68234 1.68713 1.69606 1.72913 1.73607 1.73830 1.75007 1.76012 1.77230 1.78988 1.79238 1.82630 1.84270 1.87853 1.89075 1.89703 1.92119 1.93655 1.94633 1.99426 1.99873 2.02284 2.06146 2.09355 2.11094 2.14081 2.17293 2.21025 2.21631 2.23713 2.29265 2.30902 2.33121 2.36100 2.37958 2.38491 2.41347 2.44898 2.46509 2.48564 2.52510 2.53893 2.55141 2.57007 2.57389 2.58351 2.61068 2.62407 2.63458 2.64188 2.66278 2.69378 2.70304 2.71200 2.72899 2.74631 2.77187 2.77369 2.78726 2.80429 2.80901 2.82212 2.83894 2.86485 2.87980 2.89663 2.93046 2.94876 2.95260 2.95734 2.97838 2.99169 3.03477 3.06458 3.07582 3.08997 3.19344 3.20512 3.24897 3.32404 3.35574 3.37965 3.41638 3.46114 3.58782 3.62493 3.79650 3.79945 3.82084 3.82870 3.85308 3.85702 3.88156 3.90331 3.99324 4.06361 4.09964 4.12476 4.21534 4.35693 4.80891 4.90982 5.04041 5.09923 5.20836 5.38116 5.67266 5.84909 12.14375 23.35507 23.81664 23.86318 23.87716 23.89911 23.93130 23.98505 24.86947 35.60703 49.90034 50.01756 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.468149 -0.166609 -0.456726 -0.268848 -0.244524 -0.154204 -0.294755 -0.602912 0.177860 -0.342424 1.793488 -2.109753 0.161139 0.163260 0.170768 0.157172 0.176368 0.178637 0.142141 0.147637 0.145956 0.310960 0.226740 0.220480 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 I O O N C C C C C C C C 0.468149 -0.166609 -0.456726 0.042112 0.079875 0.173735 0.060250 -0.167177 0.177860 0.104797 1.793488 -2.109753 0.00000 -1.97127572e-02 8.09759637e-01 -1.32024950e+00 2.02563469e+02 2.74725924e+01 1.92446006e+02 7.24638729e+00 5.90526846e-01 1.54908070e+02 -5.4296 -2.7834 0.0003 0.0006 0.0008 7.9685 23.4886 27.0680 54.2687 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.3831 27.0499 54.2623 86.4013 88.6776 112.1934 147.3975 153.3356 212.3970 247.2474 253.6639 273.2700 317.4851 336.8949 359.4782 368.6806 452.3131 526.5085 542.3949 604.7704 690.5949 757.3431 783.2450 819.6089 872.3231 890.3858 952.2467 992.5840 999.9419 1020.7883 1030.6482 1053.0572 1100.6682 1131.0745 1166.5583 1227.9156 1265.4004 1285.4149 1288.4687 1325.8204 1347.2706 1387.1073 1394.6521 1402.5702 1403.3866 1460.5839 1462.1328 1476.7289 1481.2726 1483.8608 1494.0346 1528.1897 1684.2831 2273.9984 3006.0333 3013.5605 3017.8838 3035.1926 3053.7325 3071.9116 3075.6165 3077.0780 3082.6560 3120.5001 3128.4591 3584.7636 4.1170 6.1615 5.5047 2.5957 2.4938 7.1503 3.2725 7.3442 3.6104 5.9780 1.2129 2.8053 4.5744 2.6997 3.3050 5.4978 3.7788 1.6616 1.9352 6.3576 4.1123 1.1601 8.1678 2.1121 1.6340 2.6629 2.6969 1.4814 2.9375 4.5259 1.9991 2.7202 3.6916 2.2301 2.1131 2.0410 1.4180 1.1139 1.2406 1.1589 1.1710 1.2696 1.3310 1.3391 1.3555 1.0848 1.0769 1.0586 1.0402 1.0885 1.0913 1.7636 9.6680 11.8985 1.0594 1.0371 1.0606 1.0982 1.1019 1.0651 1.1024 1.0605 1.1010 1.1043 1.1049 1.0772 0.0013 0.0027 0.0095 0.0114 0.0116 0.0530 0.0419 0.1017 0.0960 0.2153 0.0460 0.1234 0.2717 0.1805 0.2516 0.4403 0.4555 0.2714 0.3354 1.3700 1.1555 0.3920 2.9522 0.8359 0.7326 1.2438 1.4408 0.8599 1.7305 2.7786 1.2512 1.7773 2.6350 1.6810 1.6942 1.8131 1.3378 1.0844 1.2135 1.2002 1.2523 1.4392 1.5253 1.5520 1.5729 1.3635 1.3564 1.3601 1.3448 1.4121 1.4352 2.4267 16.1592 36.2512 5.6401 5.5492 5.6912 5.9609 6.0539 5.9216 6.1441 5.9162 6.1645 6.3356 6.3716 8.1558 1.5255 0.5443 4.4841 7.0357 7.3997 4.1289 4.0752 4.0680 7.4993 9.8919 1.0736 19.9282 4.2036 2.4888 43.8800 3.9411 3.6485 116.4877 124.7170 12.5739 25.4146 17.7065 57.4849 11.3781 3.1535 26.1422 74.5409 39.9924 50.7720 61.3719 36.1557 88.3134 195.6149 21.4969 7.1043 292.2567 112.3626 2.9650 11.9360 7.9923 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -528.7923921 2.805E-9 4.961E-6 0.1922531 0.2063581 -528.586034 -528.5850898 -528.6446806 6.4012388,1.7193262,-8.120565,1.693908,-5.9050385,2.502667 C01 [X(C8H12I1N1O2)] -0.1119558 -0.7572585 1.346545 0.1695777 0.0842494 0.0014491 0.1231027 0.1859432 0.0100652 0.0167391 -0.006237 0.2871981 -1.4805177 -0.369305 -0.1227447 -0.9069854 -1.3478797 -0.3706799 -0.2809552 -0.4512701 -0.9199932 -0.8931177 -0.1706996 0.355845 -0.2086809 -0.8027688 -0.1005688 0.3497927 0.1485218 -1.8701848 -1.3758932 -0.6008893 0.4396695 -0.4158737 -1.1221524 0.1887693 0.2371623 0.2004341 -0.6850034 0.0348018 0.0445222 -0.0067581 0.007361 0.0168478 0.0336555 -0.0885548 0.0200448 0.2482114 0.0924112 0.0253594 0.0006525 0.0074718 0.1047989 0.0378983 0.02202 0.0424631 0.1923235 0.426854 0.2158995 -0.0072426 0.1235642 0.8076473 0.0515922 0.2195329 0.2484847 0.2117581 0.0377215 0.0753267 -0.0102027 0.0614764 0.0890963 0.0358428 -0.0074261 0.0249651 0.1505481 1.8078984 1.0951787 -0.5833935 1.3639674 1.8517237 0.2288209 -0.2964791 -0.0227575 2.6101441 1.5629382 -0.078973 -0.0403793 0.1447953 0.7177508 -0.0386351 -0.2018233 -0.0852349 0.4016853 -0.4842322 0.2253903 0.0318459 0.4787869 -0.6216731 -0.0049282 0.0528084 0.0329332 -0.0621344 0.0259258 -0.4336672 -0.0229553 -0.4447809 0.1563009 0.0076395 -0.0434775 0.0144698 -0.3735739 -0.0065363 -0.0658613 -0.0435614 -0.1421022 -0.1871138 -0.0622398 -0.0476053 -0.0976562 0.0476833 0.0193808 0.0317058 0.0257971 0.0234712 0.0685659 0.0019351 0.052021 0.0428831 -0.2473543 -0.0100862 -0.074818 -0.0226624 -0.0953724 -0.1777221 -0.0664428 -0.0420927 -0.0884805 0.0435138 0.0195379 0.0280965 0.0112156 0.0236676 0.0526263 0.0331344 0.0376518 0.0501382 -0.2523592 -0.2053863 -0.0396765 0.0354478 -0.0109067 -0.0211922 -0.006308 0.0617916 -0.0067368 0.0974535 0.1114636 0.0056217 0.0238456 0.0001899 0.0172296 0.0424855 -0.0471231 -0.0058897 -0.1110052 0.0295015 -0.1112882 -0.0582522 -0.0554441 -0.1880048 -0.0656066 -0.0594838 -0.0993705 0.0412306 -0.2186833 0.0427352 0.0547774 0.0134397 0.0534929 0.0271777 0.0739081 0.0206532 0.0680568 0.0809169 0.0183809 0.025553 0.0302214 0.0523435 0.0018687 -0.0109531 0.0526325 -0.2384303 0.3919787 -0.0923179 -0.0592455 -0.1395442 0.2268531 0.0301819 -0.0402832 -0.0336079 0.2771459 -0.091407 0.0801728 -0.0375969 0.0130245 0.0561342 0.0388414 0.0315639 0.1084079 0.0177622 -0.0450478 0.0648567 0.0088962 0.0051504 0.0111525 -0.0544991 0.0112654 -0.1097906 0.0653242 200.1881916|-28.0514506|195.2403782|-4.4149171|-1.647294|154.4889745 -0.000001226 0.000008598 -0.000011969 -0.000006210 -0.000003502 0.000007289 -0.000006240 0.000003713 0.000006548 -0.000000191 -0.000002338 0.000007245 0.000002314 -0.000003125 0.000001080 0.000002766 0.000001230 -0.000004010 -0.000001943 -0.000004345 0.000003096 0.000005452 0.000000145 -0.000007519 -0.000006366 -0.000002229 0.000004690 0.000000029 0.000005609 0.000002036 -0.000002517 0.000001293 -0.000000172 -0.000002088 0.000004991 -0.000004794 0.000003895 -0.000001634 -0.000000804 0.000006495 -0.000004743 -0.000000533 0.000001592 0.000000195 -0.000002958 -0.000001377 0.000002910 -0.000003187 0.000001269 -0.000006308 0.000008134 -0.000002906 -0.000000259 0.000006862 0.000006222 0.000001410 -0.000009101 0.000003715 0.000003277 -0.000011096 0.000008577 -0.000001428 -0.000009410 0.000002327 -0.000005378 0.000006596 -0.000008903 0.000002662 0.000006455 -0.000004687 -0.000000745 0.000005522 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF2/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 iodocarb CONF2 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0236473926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.287213 0.000000 5.209996 2.281083 0.000000 6.102049 2.238828 2.295239 0.000000 5.871422 4.304910 3.677642 2.496902 0.000000 4.453958 4.203903 3.399743 3.094174 1.532657 0.000000 6.498773 3.614726 2.873256 1.467097 1.531587 2.579431 0.000000 4.381652 5.466517 4.859099 4.493804 2.545180 1.529895 3.932571 0.000000 5.363603 1.371871 1.225382 1.346317 3.310331 3.313778 2.456830 4.753706 0.000000 4.670098 1.451130 2.691459 3.554073 5.328478 4.850460 4.790844 5.990296 2.387530 0.000000 3.216473 2.394928 3.032433 4.036692 5.154814 4.297269 5.019410 5.180124 2.943588 1.458085 0.000000 2.009606 3.417947 3.693364 4.673866 5.222987 4.086708 5.416810 4.656058 3.725973 2.663184 1.207272 0.000000 6.606104 5.343865 4.463442 3.411409 1.096403 2.161477 2.134787 2.779388 4.256426 6.355381 6.154345 6.150469 0.000000 6.098201 4.436239 4.354816 2.739422 1.097234 2.162496 2.152503 2.767324 3.714345 5.547388 5.391409 5.460830 1.758439 0.000000 3.761519 3.343771 2.939971 2.778093 2.167134 1.095266 2.825375 2.150826 2.709262 3.877384 3.264775 3.105196 3.069349 2.523612 0.000000 4.552703 4.485242 3.113544 3.442528 2.157522 1.095915 2.808299 2.162644 3.422645 4.976411 4.425746 4.215660 2.504238 3.063836 1.753994 0.000000 7.546411 4.310182 3.778850 2.077976 2.164157 3.510047 1.091408 4.706803 3.270887 5.606533 5.980894 6.441263 2.427998 2.487980 3.829988 3.784120 0.000000 6.586032 3.917734 2.513532 2.076815 2.173504 2.829157 1.090244 4.250501 2.580053 4.904083 5.127974 5.522214 2.504590 3.066350 3.156843 2.617135 1.760296 0.000000 5.305118 6.341212 5.505396 5.094768 2.809207 2.179447 4.245697 1.095000 5.484147 6.936342 6.182614 5.674328 2.596190 3.121740 3.071002 2.528347 4.878404 4.470054 0.000000 3.578739 5.761330 5.111991 5.153201 3.497974 2.178738 4.749300 1.093627 5.153232 6.025596 4.999230 4.256063 3.782770 3.773717 2.487237 2.504389 5.623512 4.939603 1.770213 0.000000 4.645085 5.573812 5.396401 4.654197 2.808336 2.176717 4.244221 1.095139 5.053312 6.178966 5.399859 4.897538 3.142958 2.581818 2.511887 3.077879 4.900879 4.795996 1.768165 1.767534 0.000000 6.289353 2.315587 3.143034 1.012171 2.810317 3.491318 2.123165 4.697618 2.004350 3.723863 4.225553 4.863472 3.771060 2.640123 3.072632 4.082146 2.458429 2.973978 5.361229 5.396647 4.619402 0.000000 5.176260 2.093955 2.534273 3.938051 5.785475 5.312823 5.073008 6.552123 2.642838 1.091582 2.112938 3.233060 6.736106 6.166589 4.449863 5.224591 5.878562 4.963842 7.423931 6.560814 6.885350 4.315417 0.000000 5.209328 2.021131 3.724162 4.257846 6.146728 5.741359 5.607722 6.799260 3.254342 1.089743 2.113933 3.241372 7.207916 6.219739 4.723580 5.974404 6.331097 5.829385 7.787385 6.831552 6.857013 4.214833 1.773736 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6894,.1837,.0293;-2.0212,-2.109,-.6838;-2.1663,-1.1401,1.3762;-3.3739,-.3466,-.4072;-2.8572,2.0905,-.2397;-1.3944,1.9536,.1965;-3.7638,.9342,.1926;-.5363,3.1349,-.2605;-2.4976,-1.1711,.1968;-.8537,-2.8469,-.2386;.3118,-1.9743,-.1596;1.216,-1.1761,-.107;-3.2783,3.013,.1771;-2.9064,2.1895,-1.3314;-.9684,1.0286,-.2067;-1.3506,1.8634,1.2878;-4.7953,1.1377,-.1002;-3.747,.8116,1.2758;-.9109,4.0783,.1504;.5026,3.0164,.0598;-.5405,3.2228,-1.3521;-3.4032,-.4021,-1.4174;-1.0551,-3.3221,.7232;-.7175,-3.6225,-.992; 0.7942905 0.2933478 0.2246617 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.792392076497 -528.792392076 1 5.183923341924e+02 -2.579582901417e+03 8.572925729132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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. PT84.300S 2022-12-15T12:57:54.000 -19.17402 -19.11187 -14.34289 -10.33122 -10.25413 -10.20423 -10.20117 -10.18410 -10.16060 -10.15656 -10.14887 -1.11756 -1.02783 -0.93876 -0.80308 -0.78719 -0.75211 -0.72161 -0.69068 -0.64303 -0.59545 -0.58382 -0.56411 -0.51682 -0.50432 -0.46571 -0.46391 -0.46103 -0.44075 -0.43919 -0.41759 -0.41575 -0.39126 -0.38077 -0.36090 -0.34675 -0.33420 -0.32955 -0.32809 -0.32292 -0.32085 -0.30294 -0.26974 -0.25826 -0.25306 -0.02927 0.00020 0.01054 0.01730 0.02230 0.02705 0.03124 0.03530 0.04338 0.05088 0.05531 0.05988 0.06145 0.07332 0.07585 0.08272 0.08908 0.09204 0.09599 0.10589 0.11232 0.11282 0.12456 0.12808 0.13277 0.14301 0.14346 0.14793 0.15545 0.15882 0.16642 0.17391 0.18051 0.18371 0.18857 0.19220 0.19533 0.20506 0.20732 0.21045 0.21743 0.22109 0.22209 0.22891 0.23656 0.24138 0.24786 0.25131 0.25533 0.25971 0.26212 0.26583 0.27846 0.28544 0.29656 0.30079 0.30546 0.30973 0.31516 0.31815 0.32138 0.33358 0.34419 0.35257 0.37159 0.39147 0.40146 0.40600 0.42032 0.42844 0.45309 0.45915 0.47711 0.48575 0.49661 0.49980 0.52509 0.53674 0.54479 0.55058 0.56463 0.57460 0.58617 0.59121 0.59546 0.61201 0.62341 0.62883 0.64269 0.65638 0.65802 0.66607 0.67544 0.68737 0.69068 0.69612 0.70322 0.70664 0.71383 0.72297 0.72547 0.74058 0.74538 0.75438 0.78076 0.78793 0.80648 0.83866 0.85428 0.86362 0.87666 0.89573 0.90589 0.96043 0.97418 0.98592 1.00806 1.02989 1.03454 1.04761 1.07269 1.07829 1.10632 1.12206 1.16502 1.17490 1.19115 1.21718 1.23077 1.23587 1.26190 1.28070 1.28402 1.29911 1.32222 1.33638 1.37097 1.37569 1.38419 1.41004 1.43485 1.46317 1.47538 1.52087 1.53015 1.54365 1.55922 1.57053 1.57561 1.58716 1.59460 1.61321 1.63012 1.63902 1.64965 1.65532 1.67188 1.68234 1.68713 1.69606 1.72913 1.73607 1.73830 1.75007 1.76012 1.77230 1.78988 1.79238 1.82630 1.84270 1.87853 1.89075 1.89703 1.92119 1.93655 1.94633 1.99426 1.99873 2.02284 2.06146 2.09355 2.11094 2.14081 2.17293 2.21025 2.21631 2.23713 2.29265 2.30902 2.33121 2.36100 2.37958 2.38491 2.41347 2.44898 2.46509 2.48564 2.52510 2.53893 2.55141 2.57007 2.57389 2.58351 2.61068 2.62407 2.63458 2.64188 2.66278 2.69378 2.70304 2.71200 2.72899 2.74631 2.77187 2.77369 2.78726 2.80429 2.80901 2.82212 2.83894 2.86485 2.87980 2.89663 2.93046 2.94876 2.95260 2.95734 2.97838 2.99169 3.03477 3.06458 3.07582 3.08997 3.19344 3.20512 3.24897 3.32404 3.35574 3.37965 3.41638 3.46114 3.58782 3.62493 3.79650 3.79945 3.82084 3.82870 3.85308 3.85702 3.88156 3.90331 3.99324 4.06361 4.09964 4.12476 4.21534 4.35693 4.80891 4.90982 5.04041 5.09923 5.20836 5.38116 5.67266 5.84909 12.14375 23.35507 23.81664 23.86318 23.87716 23.89911 23.93130 23.98505 24.86947 35.60703 49.90034 50.01756 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.468149 -0.166609 -0.456726 -0.268848 -0.244524 -0.154204 -0.294755 -0.602912 0.177860 -0.342424 1.793487 -2.109753 0.161139 0.163260 0.170768 0.157172 0.176368 0.178637 0.142141 0.147637 0.145956 0.310960 0.226740 0.220480 -0.00000 -0.0501 2.0582 -3.3557 3.9370 -73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083 7.6849 2.3358 -10.0207 -3.0148 8.7462 3.3083 163.1038 -29.1530 -10.8978 51.5925 46.0771 -18.7212 58.3137 8.5366 -0.1668 -4.6025 -2679.0857 -1582.5376 -257.6722 17.9586 78.1455 79.1534 24.3929 42.1278 13.2165 -772.0735 -533.7195 -329.3959 13.6758 -2.9591 5.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Wavefunction iodocarb CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7923921 RMSD=3.096e-09 Dipole=-0.1119559,-0.7572585,1.3465451 Quadrupole=6.4012389,1.7193262,-8.120565,1.6939079,-5.905039,2.5026673 PG=C01 [X(C8H12I1N1O2)] 0 2.3555301354 -0.3966948049 0.1658986643 0 -2.25428135 2.1547331789 0.6068939224 0 -2.3703151861 1.1170923564 -1.4212032638 0 -3.684546903 0.4532028629 0.3395260751 0 -3.28835076 -2.0113537485 0.2802913701 0 -1.8047482026 -1.964596642 -0.1015132133 0 -4.1168536889 -0.8282277522 -0.2291741711 0 -1.0268985263 -3.1693248681 0.431552658 0 -2.7444032438 1.2093116252 -0.2579687558 0 -1.0340735955 2.8157996 0.182792663 0 0.0869785189 1.8834618856 0.1819304411 0 0.9501270096 1.0394650646 0.194215329 0 -3.7402181876 -2.926680379 -0.119825622 0 -3.3842967026 -2.066403008 1.3719349041 0 -1.347335699 -1.0475560809 0.2850323773 0 -1.7146913161 -1.9180538898 -1.1927294413 0 -5.1679454659 -0.9684694034 0.0291076773 0 -4.0523566836 -0.7476329644 -1.3145201432 0 -1.4336624409 -4.1075508523 0.0400173674 0 0.0282580327 -3.1153154092 0.1491552801 0 -1.0773711599 -3.2155716709 1.5245500351 0 -3.7495971792 0.5481884764 1.3451284032 0 -1.1737869327 3.263808767 -0.8027622327 0 -0.8870184057 3.611442149 0.9127706987 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP TD-FC Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF2/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=9,14=-4,16=1,17=8,25=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=1,108=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 iodocarb CONF2 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(d,p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0236473926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.287213 0.000000 5.209996 2.281083 0.000000 6.102049 2.238828 2.295239 0.000000 5.871422 4.304910 3.677642 2.496902 0.000000 4.453958 4.203903 3.399743 3.094174 1.532657 0.000000 6.498773 3.614726 2.873256 1.467097 1.531587 2.579431 0.000000 4.381652 5.466517 4.859099 4.493804 2.545180 1.529895 3.932571 0.000000 5.363603 1.371871 1.225382 1.346317 3.310331 3.313778 2.456830 4.753706 0.000000 4.670098 1.451130 2.691459 3.554073 5.328478 4.850460 4.790844 5.990296 2.387530 0.000000 3.216473 2.394928 3.032433 4.036692 5.154814 4.297269 5.019410 5.180124 2.943588 1.458085 0.000000 2.009606 3.417947 3.693364 4.673866 5.222987 4.086708 5.416810 4.656058 3.725973 2.663184 1.207272 0.000000 6.606104 5.343865 4.463442 3.411409 1.096403 2.161477 2.134787 2.779388 4.256426 6.355381 6.154345 6.150469 0.000000 6.098201 4.436239 4.354816 2.739422 1.097234 2.162496 2.152503 2.767324 3.714345 5.547388 5.391409 5.460830 1.758439 0.000000 3.761519 3.343771 2.939971 2.778093 2.167134 1.095266 2.825375 2.150826 2.709262 3.877384 3.264775 3.105196 3.069349 2.523612 0.000000 4.552703 4.485242 3.113544 3.442528 2.157522 1.095915 2.808299 2.162644 3.422645 4.976411 4.425746 4.215660 2.504238 3.063836 1.753994 0.000000 7.546411 4.310182 3.778850 2.077976 2.164157 3.510047 1.091408 4.706803 3.270887 5.606533 5.980894 6.441263 2.427998 2.487980 3.829988 3.784120 0.000000 6.586032 3.917734 2.513532 2.076815 2.173504 2.829157 1.090244 4.250501 2.580053 4.904083 5.127974 5.522214 2.504590 3.066350 3.156843 2.617135 1.760296 0.000000 5.305118 6.341212 5.505396 5.094768 2.809207 2.179447 4.245697 1.095000 5.484147 6.936342 6.182614 5.674328 2.596190 3.121740 3.071002 2.528347 4.878404 4.470054 0.000000 3.578739 5.761330 5.111991 5.153201 3.497974 2.178738 4.749300 1.093627 5.153232 6.025596 4.999230 4.256063 3.782770 3.773717 2.487237 2.504389 5.623512 4.939603 1.770213 0.000000 4.645085 5.573812 5.396401 4.654197 2.808336 2.176717 4.244221 1.095139 5.053312 6.178966 5.399859 4.897538 3.142958 2.581818 2.511887 3.077879 4.900879 4.795996 1.768165 1.767534 0.000000 6.289353 2.315587 3.143034 1.012171 2.810317 3.491318 2.123165 4.697618 2.004350 3.723863 4.225553 4.863472 3.771060 2.640123 3.072632 4.082146 2.458429 2.973978 5.361229 5.396647 4.619402 0.000000 5.176260 2.093955 2.534273 3.938051 5.785475 5.312823 5.073008 6.552123 2.642838 1.091582 2.112938 3.233060 6.736106 6.166589 4.449863 5.224591 5.878562 4.963842 7.423931 6.560814 6.885350 4.315417 0.000000 5.209328 2.021131 3.724162 4.257846 6.146728 5.741359 5.607722 6.799260 3.254342 1.089743 2.113933 3.241372 7.207916 6.219739 4.723580 5.974404 6.331097 5.829385 7.787385 6.831552 6.857013 4.214833 1.773736 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6894,.1837,.0293;-2.0212,-2.109,-.6838;-2.1663,-1.1401,1.3762;-3.3739,-.3466,-.4072;-2.8572,2.0905,-.2397;-1.3944,1.9536,.1965;-3.7638,.9342,.1926;-.5363,3.1349,-.2605;-2.4976,-1.1711,.1968;-.8537,-2.8469,-.2386;.3118,-1.9743,-.1596;1.216,-1.1761,-.107;-3.2783,3.013,.1771;-2.9064,2.1895,-1.3314;-.9684,1.0286,-.2067;-1.3506,1.8634,1.2878;-4.7953,1.1377,-.1002;-3.747,.8116,1.2758;-.9109,4.0783,.1504;.5026,3.0164,.0598;-.5405,3.2228,-1.3521;-3.4032,-.4021,-1.4174;-1.0551,-3.3221,.7232;-.7175,-3.6225,-.992; 0.7942905 0.2933478 0.2246617 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.792392076497 -528.792392076 1 5.183923341924e+02 -2.579582901417e+03 8.572925729132e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 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 4.9960 248.16 0.0020 0.000 45 46 0.70025 -528.608790902 2 Singlet-A 5.1355 241.43 0.0035 0.000 43 46 -0.11050 44 46 0.69501 3 Singlet-A 5.6636 218.92 0.0005 0.000 45 47 0.63744 45 48 0.22490 4 Singlet-A 6.0059 206.44 0.0020 0.000 43 46 0.69508 44 46 0.10566 5 Singlet-A 6.0907 203.56 0.0590 0.000 44 47 0.57809 44 48 0.15852 45 51 0.17779 45 53 -0.25454 6 Singlet-A 6.3225 196.10 0.0084 0.000 45 47 -0.20709 45 48 0.62492 45 50 0.20126 7 Singlet-A 6.4681 191.69 0.0039 0.000 43 47 -0.22408 44 47 -0.21104 44 48 0.58543 44 50 0.15884 8 Singlet-A 6.5312 189.83 0.0102 0.000 43 47 0.60562 43 48 -0.11140 44 48 0.20664 44 49 0.11666 44 50 0.11115 45 49 0.10939 9 Singlet-A 6.5779 188.49 0.0031 0.000 43 47 -0.11365 44 49 0.19382 44 50 -0.11180 44 51 -0.37607 44 53 0.47720 44 56 -0.10050 10 Singlet-A 6.6959 185.17 0.0100 0.000 42 46 -0.11340 42 49 -0.13085 43 47 -0.10963 45 48 -0.11647 45 49 0.62880 45 53 -0.11667 PT2802.800S 2022-12-15T13:03:47.000 -19.17402 -19.11187 -14.34289 -10.33122 -10.25413 -10.20423 -10.20117 -10.18410 -10.16060 -10.15656 -10.14887 -1.11756 -1.02783 -0.93876 -0.80308 -0.78719 -0.75211 -0.72161 -0.69068 -0.64303 -0.59545 -0.58382 -0.56411 -0.51682 -0.50432 -0.46571 -0.46391 -0.46103 -0.44075 -0.43919 -0.41759 -0.41575 -0.39126 -0.38077 -0.36090 -0.34675 -0.33420 -0.32955 -0.32809 -0.32292 -0.32085 -0.30294 -0.26974 -0.25826 -0.25306 -0.02927 0.00020 0.01054 0.01730 0.02230 0.02705 0.03124 0.03530 0.04338 0.05088 0.05531 0.05988 0.06145 0.07332 0.07585 0.08272 0.08908 0.09204 0.09599 0.10589 0.11232 0.11282 0.12456 0.12808 0.13277 0.14301 0.14346 0.14793 0.15545 0.15882 0.16642 0.17391 0.18051 0.18371 0.18857 0.19220 0.19533 0.20506 0.20732 0.21045 0.21743 0.22109 0.22209 0.22891 0.23656 0.24138 0.24786 0.25131 0.25533 0.25971 0.26212 0.26583 0.27846 0.28544 0.29656 0.30079 0.30546 0.30973 0.31516 0.31815 0.32138 0.33358 0.34419 0.35257 0.37159 0.39147 0.40146 0.40600 0.42032 0.42844 0.45309 0.45915 0.47711 0.48575 0.49661 0.49980 0.52509 0.53674 0.54479 0.55058 0.56463 0.57460 0.58617 0.59121 0.59546 0.61201 0.62341 0.62883 0.64269 0.65638 0.65802 0.66607 0.67544 0.68737 0.69068 0.69612 0.70322 0.70664 0.71383 0.72297 0.72547 0.74058 0.74538 0.75438 0.78076 0.78793 0.80648 0.83866 0.85428 0.86362 0.87666 0.89573 0.90589 0.96043 0.97418 0.98592 1.00806 1.02989 1.03454 1.04761 1.07269 1.07829 1.10632 1.12206 1.16502 1.17490 1.19115 1.21718 1.23077 1.23587 1.26190 1.28070 1.28402 1.29911 1.32222 1.33638 1.37097 1.37569 1.38419 1.41004 1.43485 1.46317 1.47538 1.52087 1.53015 1.54365 1.55922 1.57053 1.57561 1.58716 1.59460 1.61321 1.63012 1.63902 1.64965 1.65532 1.67188 1.68234 1.68713 1.69606 1.72913 1.73607 1.73830 1.75007 1.76012 1.77230 1.78988 1.79238 1.82630 1.84270 1.87853 1.89075 1.89703 1.92119 1.93655 1.94633 1.99426 1.99873 2.02284 2.06146 2.09355 2.11094 2.14081 2.17293 2.21025 2.21631 2.23713 2.29265 2.30902 2.33121 2.36100 2.37958 2.38491 2.41347 2.44898 2.46509 2.48564 2.52510 2.53893 2.55141 2.57007 2.57389 2.58351 2.61068 2.62407 2.63458 2.64188 2.66278 2.69378 2.70304 2.71200 2.72899 2.74631 2.77187 2.77369 2.78726 2.80429 2.80901 2.82212 2.83894 2.86485 2.87980 2.89663 2.93046 2.94876 2.95260 2.95734 2.97838 2.99169 3.03477 3.06458 3.07582 3.08997 3.19344 3.20512 3.24897 3.32404 3.35574 3.37965 3.41638 3.46114 3.58782 3.62493 3.79650 3.79945 3.82084 3.82870 3.85308 3.85702 3.88156 3.90331 3.99324 4.06361 4.09964 4.12476 4.21534 4.35693 4.80891 4.90982 5.04041 5.09923 5.20836 5.38116 5.67266 5.84909 12.14375 23.35507 23.81664 23.86318 23.87716 23.89911 23.93130 23.98505 24.86947 35.60703 49.90034 50.01756 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.468149 -0.166609 -0.456726 -0.268848 -0.244524 -0.154204 -0.294755 -0.602912 0.177860 -0.342424 1.793488 -2.109753 0.161139 0.163260 0.170768 0.157172 0.176368 0.178637 0.142141 0.147637 0.145956 0.310960 0.226740 0.220480 -0.00000 -0.0501 2.0582 -3.3557 3.9370 -73.6297 -78.9788 -91.3353 -3.0148 8.7462 3.3083 7.6849 2.3358 -10.0207 -3.0148 8.7462 3.3083 163.1038 -29.1530 -10.8978 51.5925 46.0771 -18.7212 58.3137 8.5366 -0.1668 -4.6025 -2679.0857 -1582.5376 -257.6722 17.9586 78.1455 79.1534 24.3929 42.1278 13.2165 -772.0735 -533.7195 -329.3959 13.6758 -2.9591 5.9607 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Electronic spectrum iodocarb CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7923921 RMSD=4.582e-09 PG=C01 [X(C8H12I1N1O2)] 0 2.3555301354 -0.3966948049 0.1658986643 0 -2.25428135 2.1547331789 0.6068939224 0 -2.3703151861 1.1170923564 -1.4212032638 0 -3.684546903 0.4532028629 0.3395260751 0 -3.28835076 -2.0113537485 0.2802913701 0 -1.8047482026 -1.964596642 -0.1015132133 0 -4.1168536889 -0.8282277522 -0.2291741711 0 -1.0268985263 -3.1693248681 0.431552658 0 -2.7444032438 1.2093116252 -0.2579687558 0 -1.0340735955 2.8157996 0.182792663 0 0.0869785189 1.8834618856 0.1819304411 0 0.9501270096 1.0394650646 0.194215329 0 -3.7402181876 -2.926680379 -0.119825622 0 -3.3842967026 -2.066403008 1.3719349041 0 -1.347335699 -1.0475560809 0.2850323773 0 -1.7146913161 -1.9180538898 -1.1927294413 0 -5.1679454659 -0.9684694034 0.0291076773 0 -4.0523566836 -0.7476329644 -1.3145201432 0 -1.4336624409 -4.1075508523 0.0400173674 0 0.0282580327 -3.1153154092 0.1491552801 0 -1.0773711599 -3.2155716709 1.5245500351 0 -3.7495971792 0.5481884764 1.3451284032 0 -1.1737869327 3.263808767 -0.8027622327 0 -0.8870184057 3.611442149 0.9127706987 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3555,-.3967,.1659;-2.2543,2.1547,.6069;-2.3703,1.1171,-1.4212;-3.6845,.4532,.3395;-3.2884,-2.0114,.2803;-1.8047,-1.9646,-.1015;-4.1169,-.8282,-.2292;-1.0269,-3.1693,.4316;-2.7444,1.2093,-.258;-1.0341,2.8158,.1828;.087,1.8835,.1819;.9501,1.0395,.1942;-3.7402,-2.9267,-.1198;-3.3843,-2.0664,1.3719;-1.3473,-1.0476,.285;-1.7147,-1.9181,-1.1927;-5.1679,-.9685,.0291;-4.0524,-.7476,-1.3145;-1.4337,-4.1076,.04;.0283,-3.1153,.1492;-1.0774,-3.2156,1.5246;-3.7496,.5482,1.3451;-1.1738,3.2638,-.8028;-.887,3.6114,.9128; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF2/opt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=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 iodocarb CONF2 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 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) (5D, 7F) 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 4 2 3 6-311+G(3df,2p) 1 LANL2DZ 1 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 2 8 No pseudopotential on this center. 3 8 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 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 24 24 24 1.00e+00 60 F Grimme-D3 -0.0236473926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.287213 0.000000 5.209996 2.281083 0.000000 6.102049 2.238828 2.295239 0.000000 5.871422 4.304910 3.677642 2.496902 0.000000 4.453958 4.203903 3.399743 3.094174 1.532657 0.000000 6.498773 3.614726 2.873256 1.467097 1.531587 2.579431 0.000000 4.381652 5.466517 4.859099 4.493804 2.545180 1.529895 3.932571 0.000000 5.363603 1.371871 1.225382 1.346317 3.310331 3.313778 2.456830 4.753706 0.000000 4.670098 1.451130 2.691459 3.554073 5.328478 4.850460 4.790844 5.990296 2.387530 0.000000 3.216473 2.394928 3.032433 4.036692 5.154814 4.297269 5.019410 5.180124 2.943588 1.458085 0.000000 2.009606 3.417947 3.693364 4.673866 5.222987 4.086708 5.416810 4.656058 3.725973 2.663184 1.207272 0.000000 6.606104 5.343865 4.463442 3.411409 1.096403 2.161477 2.134787 2.779388 4.256426 6.355381 6.154345 6.150469 0.000000 6.098201 4.436239 4.354816 2.739422 1.097234 2.162496 2.152503 2.767324 3.714345 5.547388 5.391409 5.460830 1.758439 0.000000 3.761519 3.343771 2.939971 2.778093 2.167134 1.095266 2.825375 2.150826 2.709262 3.877384 3.264775 3.105196 3.069349 2.523612 0.000000 4.552703 4.485242 3.113544 3.442528 2.157522 1.095915 2.808299 2.162644 3.422645 4.976411 4.425746 4.215660 2.504238 3.063836 1.753994 0.000000 7.546411 4.310182 3.778850 2.077976 2.164157 3.510047 1.091408 4.706803 3.270887 5.606533 5.980894 6.441263 2.427998 2.487980 3.829988 3.784120 0.000000 6.586032 3.917734 2.513532 2.076815 2.173504 2.829157 1.090244 4.250501 2.580053 4.904083 5.127974 5.522214 2.504590 3.066350 3.156843 2.617135 1.760296 0.000000 5.305118 6.341212 5.505396 5.094768 2.809207 2.179447 4.245697 1.095000 5.484147 6.936342 6.182614 5.674328 2.596190 3.121740 3.071002 2.528347 4.878404 4.470054 0.000000 3.578739 5.761330 5.111991 5.153201 3.497974 2.178738 4.749300 1.093627 5.153232 6.025596 4.999230 4.256063 3.782770 3.773717 2.487237 2.504389 5.623512 4.939603 1.770213 0.000000 4.645085 5.573812 5.396401 4.654197 2.808336 2.176717 4.244221 1.095139 5.053312 6.178966 5.399859 4.897538 3.142958 2.581818 2.511887 3.077879 4.900879 4.795996 1.768165 1.767534 0.000000 6.289353 2.315587 3.143034 1.012171 2.810317 3.491318 2.123165 4.697618 2.004350 3.723863 4.225553 4.863472 3.771060 2.640123 3.072632 4.082146 2.458429 2.973978 5.361229 5.396647 4.619402 0.000000 5.176260 2.093955 2.534273 3.938051 5.785475 5.312823 5.073008 6.552123 2.642838 1.091582 2.112938 3.233060 6.736106 6.166589 4.449863 5.224591 5.878562 4.963842 7.423931 6.560814 6.885350 4.315417 0.000000 5.209328 2.021131 3.724162 4.257846 6.146728 5.741359 5.607722 6.799260 3.254342 1.089743 2.113933 3.241372 7.207916 6.219739 4.723580 5.974404 6.331097 5.829385 7.787385 6.831552 6.857013 4.214833 1.773736 0.000000 C8H12INO2 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 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6894,.1837,.0293;-2.0212,-2.109,-.6838;-2.1663,-1.1401,1.3762;-3.3739,-.3466,-.4072;-2.8572,2.0905,-.2397;-1.3944,1.9536,.1965;-3.7638,.9342,.1926;-.5363,3.1349,-.2605;-2.4976,-1.1711,.1968;-.8537,-2.8469,-.2386;.3118,-1.9743,-.1596;1.216,-1.1761,-.107;-3.2783,3.013,.1771;-2.9064,2.1895,-1.3314;-.9684,1.0286,-.2067;-1.3506,1.8634,1.2878;-4.7953,1.1377,-.1002;-3.747,.8116,1.2758;-.9109,4.0783,.1504;.5026,3.0164,.0598;-.5405,3.2228,-1.3521;-3.4032,-.4021,-1.4174;-1.0551,-3.3221,.7232;-.7175,-3.6225,-.992; 0.7942905 0.2933478 0.2246617 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 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 611 611 611 611 611 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.795529218817 -528.833167090920 -0.037637872103 -528.833106402645 0.000060688275 -528.833447269588 -0.000340866943 -528.833494602433 -0.000047332845 -528.833499888793 -0.000005286361 -528.833500147097 -0.000000258304 -528.833500173517 -0.000000026420 -528.833500176142 -0.000000002624 -528.833500176537 -0.000000000396 -528.833500176481 0.000000000056 -528.833500176528 -0.000000000047 -528.833500176565 -0.000000000037 -528.833500177 13 5.182089817445e+02 -2.579633821039e+03 8.574857368835e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323863434 LenY= 11323489502 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. PT2548.300S 2022-12-15T13:09:07.000 -19.17326 -19.10991 -14.34134 -10.32746 -10.25221 -10.20453 -10.19949 -10.18371 -10.15949 -10.15561 -10.14778 -1.11343 -1.02394 -0.93624 -0.80069 -0.78569 -0.74897 -0.71977 -0.68777 -0.64180 -0.59382 -0.58254 -0.56220 -0.51545 -0.50277 -0.46465 -0.46245 -0.45972 -0.43966 -0.43731 -0.41686 -0.41465 -0.39014 -0.38021 -0.36047 -0.34626 -0.33356 -0.32893 -0.32736 -0.32264 -0.32025 -0.30167 -0.26921 -0.25695 -0.25179 -0.02731 -0.00175 0.00918 0.01729 0.02101 0.02481 0.02965 0.03237 0.04216 0.04909 0.05339 0.05771 0.05960 0.07140 0.07440 0.08011 0.08628 0.08957 0.09416 0.10329 0.10944 0.11079 0.12030 0.12485 0.12907 0.13908 0.14085 0.14256 0.15248 0.15594 0.16246 0.16958 0.17436 0.17945 0.18228 0.18617 0.19037 0.19926 0.20191 0.20448 0.20904 0.21322 0.21777 0.22041 0.22822 0.23338 0.23487 0.24064 0.24801 0.25173 0.25482 0.25674 0.26520 0.27672 0.28224 0.28743 0.29227 0.29630 0.29975 0.30209 0.30585 0.31477 0.32217 0.33110 0.34415 0.35094 0.35189 0.35674 0.36544 0.37140 0.37437 0.38275 0.38802 0.39478 0.39610 0.40518 0.41327 0.41575 0.42262 0.43278 0.44355 0.45399 0.46393 0.46666 0.47271 0.48179 0.48521 0.49273 0.50819 0.51461 0.52182 0.52461 0.53239 0.54020 0.54574 0.55012 0.56196 0.56532 0.57699 0.58103 0.58541 0.59445 0.60542 0.60568 0.62065 0.62620 0.63542 0.63599 0.64087 0.64571 0.65508 0.66498 0.66748 0.67246 0.67588 0.69465 0.70250 0.71018 0.71875 0.72818 0.73299 0.73997 0.74559 0.75571 0.75908 0.78056 0.79097 0.79779 0.80828 0.81419 0.82091 0.83453 0.84197 0.85744 0.87542 0.88322 0.89502 0.90863 0.91653 0.93291 0.94417 0.94598 0.96802 0.97593 0.98267 0.99051 1.00755 1.01851 1.02855 1.04881 1.05247 1.06777 1.07625 1.08367 1.08847 1.09686 1.10350 1.11700 1.12540 1.13624 1.14219 1.14982 1.15151 1.16067 1.17625 1.17784 1.18329 1.18971 1.19837 1.20204 1.21493 1.22168 1.24118 1.24765 1.26182 1.27353 1.28030 1.28658 1.29239 1.30712 1.31601 1.32995 1.34549 1.34690 1.35713 1.36290 1.37674 1.38971 1.39214 1.40318 1.41018 1.41363 1.41962 1.42356 1.44456 1.46712 1.47867 1.48307 1.49706 1.50165 1.50917 1.52234 1.52674 1.53347 1.55027 1.55156 1.57906 1.58912 1.59674 1.60129 1.61637 1.62979 1.63790 1.64572 1.65455 1.66373 1.69540 1.70720 1.73513 1.74775 1.77459 1.79616 1.80896 1.82550 1.83427 1.84136 1.87424 1.88247 1.90891 1.91206 1.91770 1.92629 1.93023 1.97143 1.97404 1.98573 1.99599 2.01011 2.04908 2.06016 2.09526 2.10488 2.12734 2.16331 2.16828 2.19585 2.21870 2.22378 2.25443 2.27374 2.29889 2.31176 2.33615 2.35996 2.38529 2.39621 2.41910 2.44593 2.46613 2.47913 2.57513 2.64190 2.65981 2.66893 2.68573 2.68943 2.71780 2.73030 2.73829 2.75008 2.76534 2.78216 2.78511 2.80979 2.82940 2.84352 2.86273 2.87093 2.89726 2.91069 2.91500 2.94224 2.94748 2.95834 2.96847 2.98556 2.98794 3.00537 3.01826 3.03135 3.03502 3.05811 3.09076 3.09600 3.10968 3.11749 3.13360 3.13595 3.14924 3.16052 3.16943 3.17858 3.18619 3.19370 3.20637 3.21892 3.23035 3.24529 3.26158 3.27101 3.29046 3.30814 3.32184 3.34295 3.34882 3.36610 3.37448 3.40458 3.41007 3.43870 3.46689 3.50675 3.53001 3.56751 3.57598 3.59006 3.61642 3.63018 3.64305 3.65400 3.68288 3.69285 3.69485 3.73133 3.75296 3.78327 3.80400 3.81756 3.83654 3.86968 3.87888 3.91050 3.92212 3.95552 3.96086 3.98141 3.99162 4.00562 4.00845 4.05457 4.07947 4.09627 4.11638 4.13536 4.14123 4.17020 4.19045 4.20407 4.21611 4.23474 4.23946 4.30217 4.32110 4.33658 4.33849 4.35227 4.36543 4.38437 4.40889 4.42548 4.43585 4.44659 4.47900 4.49562 4.50612 4.52294 4.54138 4.56486 4.57482 4.59818 4.61011 4.64783 4.65866 4.67491 4.69566 4.70761 4.74740 4.75721 4.78522 4.80772 4.83053 4.85188 4.93373 4.97569 5.08306 5.11645 5.11852 5.16116 5.21921 5.23052 5.28514 5.28912 5.35545 5.37475 5.39086 5.43163 5.45696 5.48450 5.52365 5.56560 5.58910 5.60274 5.61389 5.66451 5.70181 5.76323 5.78565 5.79842 5.80483 5.84375 5.85312 5.87995 5.90212 5.97577 5.98563 6.04804 6.12454 6.27603 6.33030 6.43396 6.70030 6.97759 6.99380 7.01688 7.07125 7.12131 7.13370 7.17332 7.20365 7.25020 7.27998 7.29499 7.31371 7.32889 7.35325 7.36903 7.38155 7.40183 7.42853 7.49384 7.56234 7.58658 7.61712 7.65893 7.67719 7.69458 7.76023 7.82794 7.89046 8.03922 8.05510 8.07343 8.11175 8.12820 8.16718 8.20805 8.24105 8.28545 8.37446 8.39003 8.46970 8.53333 8.65421 10.39599 10.65508 10.81267 11.19174 11.36212 12.74814 14.41015 14.41909 14.44269 14.46919 14.54327 14.68290 14.80857 14.97579 15.08182 15.17530 23.88135 24.24260 24.37318 24.48807 24.53987 24.65912 25.17726 26.75637 36.15241 50.21042 50.47322 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 I O O N C C C C C C C C H H H H H H H H H H H H 0.611764 -0.687321 -0.804301 -0.916770 -0.157072 -0.319585 -0.025142 -0.594644 1.306360 -0.220064 0.608116 -0.956202 0.153749 0.169718 0.238609 0.170817 0.147572 0.173631 0.152785 0.146084 0.157207 0.266256 0.196654 0.181779 -0.00000 -0.0555 2.0630 -3.3824 3.9622 -72.8973 -78.8550 -90.9924 -2.5735 8.8810 3.4730 8.0176 2.0599 -10.0775 -2.5735 8.8810 3.4730 163.8395 -29.2921 -10.7886 51.4857 45.5804 -18.9262 57.9255 8.3030 -0.5294 -4.8661 -2663.2935 -1583.9358 -256.6409 24.1822 79.3427 79.9744 25.6713 42.0394 13.3949 -769.6308 -532.2014 -328.6080 14.3827 -2.1360 6.7023 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2022-12-15T00:00:00.000 0 Single Point iodocarb CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8335002 RMSD=3.276e-09 Dipole=-0.1145625,-0.7586365,1.3569873 Quadrupole=6.6203154,1.55806,-8.1783754,1.3366913,-5.9753366,2.6209638 PG=C01 [X(C8H12I1N1O2)] 0 2.3555301354 -0.3966948049 0.1658986643 0 -2.25428135 2.1547331789 0.6068939224 0 -2.3703151861 1.1170923564 -1.4212032638 0 -3.684546903 0.4532028629 0.3395260751 0 -3.28835076 -2.0113537485 0.2802913701 0 -1.8047482026 -1.964596642 -0.1015132133 0 -4.1168536889 -0.8282277522 -0.2291741711 0 -1.0268985263 -3.1693248681 0.431552658 0 -2.7444032438 1.2093116252 -0.2579687558 0 -1.0340735955 2.8157996 0.182792663 0 0.0869785189 1.8834618856 0.1819304411 0 0.9501270096 1.0394650646 0.194215329 0 -3.7402181876 -2.926680379 -0.119825622 0 -3.3842967026 -2.066403008 1.3719349041 0 -1.347335699 -1.0475560809 0.2850323773 0 -1.7146913161 -1.9180538898 -1.1927294413 0 -5.1679454659 -0.9684694034 0.0291076773 0 -4.0523566836 -0.7476329644 -1.3145201432 0 -1.4336624409 -4.1075508523 0.0400173674 0 0.0282580327 -3.1153154092 0.1491552801 0 -1.0773711599 -3.2155716709 1.5245500351 0 -3.7495971792 0.5481884764 1.3451284032 0 -1.1737869327 3.263808767 -0.8027622327 0 -0.8870184057 3.611442149 0.9127706987