Gaussian 16 GINC-HAMILTON18 APULGAR Optimization iodocarb CONF11 water EM64L-G16RevC.01 7-Oct-2024 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:2.9215,1.27,-1.2382;-1.99,.4988,.7652;-2.0063,-.8224,-1.0639;-2.5367,-1.6339,.9958;-4.4624,-2.9733,.1722;-4.9051,-4.3631,-.2639;-2.9905,-2.9378,.5553;-6.3923,-4.432,-.5729;-2.1781,-.6771,.1323;-1.5565,1.5916,-.0343;-.1602,1.4674,-.4302;1.0023,1.3929,-.7359;-4.6498,-2.2566,-.6331;-5.0631,-2.6486,1.0275;-4.6616,-5.0845,.5221;-4.3316,-4.6673,-1.1444;-2.3702,-3.264,-.2798;-2.8026,-3.6378,1.3697;-6.9898,-4.1768,.3043;-6.6662,-3.7379,-1.3696;-6.6883,-5.4319,-.8922;-2.7593,-1.36,1.9409;-2.1929,1.7208,-.9123;-1.6823,2.4748,.592; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499970/Gau-2204312.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499970/" chk=opt-b3lyp-pople.chk #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 CONF11 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 1.3486 1.4217 1.2172 1.4492 1.3378 1.0089 1.5225 1.5213 1.0942 1.0944 1.5205 1.0943 1.094 1.0903 1.0902 1.0917 1.0916 1.0906 1.4567 1.092 1.09 1.2043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 116.6681 122.0944 117.3816 118.008 112.0079 109.7112 109.5772 109.6187 109.1079 106.6712 112.5816 109.3528 109.3902 109.4956 109.6642 106.1513 113.6099 108.8931 107.2539 110.5299 109.8708 106.3822 111.1896 111.4033 111.5028 107.4878 107.5219 107.5279 123.0682 110.9882 125.9237 112.3072 111.434 105.3338 110.5001 109.623 107.3892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 17 -1 -1 -2 -2 181.4329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0079 181.0321 179.9227 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 -0.711 177.756 -73.234 51.3581 167.498 -82.6522 40.9979 155.7344 78.9849 -157.3649 -42.6285 170.6938 -10.8926 9.1661 -172.4203 176.6921 54.7433 -61.1172 -61.3364 176.7148 60.8543 55.4617 -66.4871 177.6523 -179.1219 58.1241 -58.9782 58.8538 -63.9003 178.9974 -57.6212 179.6248 62.5225 -60.5523 59.3232 179.462 61.3156 -178.8089 -58.6701 177.4119 -62.7127 57.4262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00417 0.00491 0.00524 0.01335 0.01493 0.02265 0.02492 0.03620 0.03670 0.04194 0.04648 0.04673 0.04860 0.04894 0.04927 0.05298 0.05498 0.05557 0.05620 0.07980 0.08285 0.08396 0.09743 0.10615 0.11237 0.12139 0.12230 0.13045 0.14541 0.15113 0.15982 0.16000 0.16030 0.16366 0.19773 0.21776 0.21888 0.21933 0.22558 0.22694 0.24984 0.25384 0.26559 0.30149 0.30284 0.31020 0.34314 0.34324 0.34348 0.34429 0.34588 0.34623 0.34680 0.34748 0.34786 0.34895 0.35946 0.36495 0.39117 0.41911 0.46205 0.53451 0.60058 0.90339 1.03465 -1.76686161e-08 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 3.80029 2.58792 2.73877 2.31851 2.76639 2.54019 1.91064 2.89267 2.88959 2.07099 2.07172 2.89104 2.07228 2.07208 2.06248 2.06266 2.06913 2.06911 2.06735 2.75456 2.06288 2.06006 2.28156 2.02954 2.12207 2.06633 2.04104 1.95760 1.91579 1.91495 1.90179 1.90384 1.86763 1.96583 1.90639 1.90534 1.91287 1.91284 1.85739 1.97875 1.88389 1.86948 1.92612 1.92715 1.87451 1.93763 1.93715 1.94426 1.87936 1.88135 1.88142 2.14737 1.93732 2.19833 1.96097 1.91602 1.82108 1.93461 1.92974 1.89744 3.15463 3.12676 3.14974 3.15370 -0.05898 3.06395 -1.31806 0.84324 2.87397 -1.37904 0.76016 2.77389 1.40558 -2.73840 -0.72467 2.95426 -0.20667 0.16472 -2.99620 3.14057 1.01079 -1.01361 -1.02585 3.12756 1.10316 1.02178 -1.10800 -3.13240 3.12847 1.01283 -1.05692 1.00367 -1.11196 3.10147 -1.02957 3.13799 1.06823 -1.04526 1.04439 3.14104 1.08086 -3.11268 -1.01603 3.11317 -1.08038 1.01628 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00011 0.00005 0.00001 0.00004 0.00001 0.00000 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00005 0.00005 -0.00008 -0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00005 -0.00003 0.00002 0.00002 -0.00004 -0.00011 0.00005 -0.00021 -0.00023 0.00012 0.00009 0.00013 0.00029 0.00028 0.00029 0.00001 -0.00000 0.00001 -0.00017 -0.00019 0.00008 0.00006 -0.00022 -0.00022 -0.00023 -0.00025 -0.00026 -0.00026 -0.00023 -0.00023 -0.00024 -0.00016 -0.00014 -0.00016 -0.00013 -0.00012 -0.00014 -0.00014 -0.00012 -0.00014 -0.00013 -0.00014 -0.00014 -0.00012 -0.00013 -0.00014 -0.00011 -0.00012 -0.00012 -0.00001 0.00002 0.00007 -0.00002 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00008 0.00001 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00003 0.00000 -0.00003 -0.00003 0.00003 0.00002 -0.00003 0.00003 -0.00001 0.00015 0.00009 0.00037 -0.00014 -0.00003 -0.00001 0.00013 0.00008 0.00009 -0.00005 -0.00005 -0.00003 -0.00015 -0.00015 -0.00013 -0.00012 -0.00010 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00003 0.00005 0.00003 0.00004 0.00006 0.00004 -0.00004 -0.00004 -0.00008 -0.00005 -0.00004 -0.00008 -0.00007 -0.00007 -0.00010 -0.00007 -0.00005 -0.00005 -0.00008 -0.00006 -0.00007 -0.00008 -0.00006 -0.00006 0.00000 -0.00004 -0.00004 0.00003 0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00000 0.00000 0.00009 -0.00005 0.00000 -0.00007 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00000 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00004 -0.00000 0.00005 0.00004 -0.00009 0.00000 0.00001 0.00017 0.00005 0.00026 -0.00009 -0.00024 -0.00024 0.00025 0.00017 0.00022 0.00023 0.00023 0.00025 -0.00014 -0.00015 -0.00012 -0.00029 -0.00028 0.00007 0.00007 -0.00020 -0.00018 -0.00021 -0.00022 -0.00021 -0.00023 -0.00018 -0.00017 -0.00020 -0.00020 -0.00018 -0.00024 -0.00018 -0.00016 -0.00022 -0.00021 -0.00019 -0.00025 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00018 -0.00017 -0.00018 3.80029 2.58787 2.73873 2.31854 2.76641 2.54019 1.91065 2.89267 2.88960 2.07098 2.07172 2.89105 2.07229 2.07208 2.06248 2.06266 2.06913 2.06911 2.06734 2.75458 2.06287 2.06006 2.28156 2.02963 2.12202 2.06633 2.04097 1.95756 1.91579 1.91496 1.90179 1.90384 1.86765 1.96580 1.90640 1.90534 1.91287 1.91284 1.85741 1.97873 1.88389 1.86946 1.92613 1.92716 1.87455 1.93763 1.93714 1.94424 1.87937 1.88136 1.88142 2.14739 1.93734 2.19829 1.96097 1.91607 1.82112 1.93452 1.92975 1.89745 3.15481 3.12681 3.15000 3.15361 -0.05922 3.06371 -1.31781 0.84341 2.87419 -1.37881 0.76039 2.77414 1.40544 -2.73855 -0.72479 2.95397 -0.20695 0.16479 -2.99612 3.14037 1.01060 -1.01382 -1.02607 3.12735 1.10293 1.02160 -1.10817 -3.13259 3.12827 1.01265 -1.05716 1.00349 -1.11212 3.10126 -1.02978 3.13779 1.06799 -1.04545 1.04420 3.14084 1.08066 -3.11287 -1.01623 3.11299 -1.08055 1.01609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.001513 0.000299 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.723676e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.011 1.3695 1.4493 1.2269 1.4639 1.3442 1.0111 1.5307 1.5291 1.0959 1.0963 1.5299 1.0966 1.0965 1.0914 1.0915 1.0949 1.0949 1.094 1.4577 1.0916 1.0901 1.2074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 116.284 121.5854 118.3918 116.9429 112.162 109.7664 109.7184 108.9644 109.0817 107.0074 112.6336 109.2281 109.1681 109.5993 109.5977 106.4207 113.3742 107.9391 107.1133 110.3586 110.4175 107.4016 111.0182 110.9905 111.3978 107.6794 107.7933 107.7973 123.035 111.0003 125.955 112.3554 109.7798 104.3402 110.845 110.5662 108.7154 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 -1 -1 -2 180.7472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.1502 180.4666 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 -3.3792 175.5515 -75.5193 48.3143 164.6665 -79.0132 43.5539 158.9322 80.534 -156.8988 -41.5205 169.2663 -11.8411 9.4379 -171.6695 179.9414 57.9138 -58.0756 -58.7767 179.1957 63.2063 58.5439 -63.4837 -179.4731 179.248 58.0311 -60.5569 57.5062 -63.7106 177.7014 -58.9898 179.7933 61.2053 -59.8887 59.8389 179.9682 61.9289 -178.3435 -58.2142 178.3714 -61.9009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0188736253 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 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:2.9215,1.27,-1.2382;-1.99,.4988,.7652;-2.0063,-.8224,-1.0639;-2.5367,-1.6339,.9958;-4.4624,-2.9733,.1722;-4.9051,-4.3631,-.2639;-2.9905,-2.9378,.5553;-6.3923,-4.432,-.5729;-2.1781,-.6771,.1324;-1.5565,1.5916,-.0343;-.1602,1.4674,-.4302;1.0023,1.3929,-.7359;-4.6498,-2.2566,-.6331;-5.0631,-2.6486,1.0275;-4.6616,-5.0845,.5221;-4.3316,-4.6673,-1.1444;-2.3701,-3.264,-.2798;-2.8026,-3.6378,1.3697;-6.9898,-4.1768,.3043;-6.6662,-3.7379,-1.3696;-6.6883,-5.4319,-.8922;-2.7593,-1.36,1.9409;-2.1929,1.7208,-.9123;-1.6823,2.4748,.592; 0.000000 5.360085 0.000000 5.356413 2.256441 0.000000 6.573773 2.213714 2.276370 0.000000 8.632256 4.303471 3.490925 2.486049 0.000000 9.692079 5.761557 4.645394 3.826849 1.522467 0.000000 7.474897 3.585481 2.839933 1.449213 1.521272 2.523491 0.000000 10.940832 6.744211 5.701533 5.015580 2.531361 1.520527 3.882954 0.000000 5.628037 1.348564 1.217207 1.337750 3.239160 4.602241 2.439242 5.688299 0.000000 4.648148 1.421685 2.662638 3.524957 5.415189 6.835486 4.787403 7.743277 2.358136 0.000000 3.191900 2.390691 3.008846 4.159257 6.212237 7.519143 5.328077 8.582750 2.997892 1.456717 0.000000 1.987594 3.465036 3.750588 4.968366 7.053453 8.261495 6.030359 9.414714 3.892762 2.660724 1.204307 0.000000 8.374190 4.077051 3.038201 2.739753 1.094224 2.153832 2.151607 2.787910 3.031542 4.973444 5.836649 6.728740 0.000000 9.178327 4.406708 4.129510 2.722736 1.094404 2.152262 2.145223 2.740221 3.607139 5.603774 6.565459 7.498827 1.755602 0.000000 10.048949 6.194389 5.266059 4.080011 2.149293 1.094258 2.720642 2.149411 5.073990 7.383839 8.006117 8.695953 3.054789 2.519981 0.000000 9.373803 5.984927 4.494116 4.123600 2.149560 1.093976 2.771063 2.151346 4.710648 6.935946 7.452969 8.083600 2.484825 3.054118 1.749339 0.000000 7.033988 3.923730 2.590060 2.076585 2.160172 2.763005 1.090288 4.198535 2.626612 4.929396 5.224300 5.767889 2.517236 3.056094 3.034476 2.562073 0.000000 7.978262 4.258781 3.805609 2.055743 2.151822 2.759561 1.090228 4.158169 3.269078 5.556076 6.023737 6.649733 3.054676 2.491010 2.503481 3.117521 1.745805 0.000000 11.414063 6.860951 6.161145 5.174463 2.802488 2.168792 4.194320 1.091653 5.952373 7.931553 8.890527 9.796853 3.168871 2.563367 2.508371 3.066830 4.745080 4.354113 0.000000 10.817554 6.661419 5.505305 5.203337 2.796199 2.171396 4.225591 1.091581 5.636293 7.502994 8.384904 9.248405 2.608173 3.082666 3.067587 2.522809 4.457350 4.737200 1.760519 0.000000 11.721058 7.745667 6.572548 5.935119 3.483228 2.171875 4.689280 1.090586 6.633297 8.740738 9.509543 10.283415 3.782246 3.751501 2.495701 2.490402 4.870451 4.840876 1.760101 1.760110 0.000000 7.021014 2.330095 3.144026 1.008942 2.937954 4.299378 2.112613 5.381054 2.018707 3.749648 4.513536 5.375267 3.317189 2.793268 4.416360 4.788581 2.951055 2.348719 5.339536 5.646087 6.328111 0.000000 5.144534 2.085258 2.554552 3.874603 5.325474 6.692548 4.948968 7.457012 2.615553 1.092001 2.104441 3.216847 4.683342 5.576027 7.379958 6.740619 5.027872 5.856040 7.698838 7.072249 8.448082 4.237058 0.000000 5.098635 2.007209 3.703820 4.215898 6.130714 7.607573 5.568525 8.440634 3.223504 1.090008 2.092039 3.184507 5.717720 6.153674 8.125475 7.813022 5.845221 6.262797 8.514429 8.202679 9.475134 4.205294 1.758422 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:3.8564,-.5637,.0003;-.9301,1.8067,.4484;-1.4019,.0153,-.84;-2.5505,.4368,1.0796;-4.7637,-.1157,.0914;-5.8141,-1.2081,-.0553;-3.564,-.5836,.9013;-7.0543,-.7301,-.7939;-1.6276,.6929,.1457;.1191,2.1643,-.4418;1.2745,1.2862,-.3158;2.2486,.588,-.1973;-4.4331,.2136,-.8983;-5.2079,.7568,.5804;-6.0977,-1.5739,.9362;-5.3785,-2.0624,-.5818;-3.1068,-1.4579,.4372;-3.8866,-.8961,1.8947;-7.5356,.0943,-.2645;-6.8091,-.3771,-1.7973;-7.7904,-1.5282,-.8972;-2.7171,1.1379,1.7859;-.2282,2.1931,-1.4768;.3993,3.1803,-.1638; 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0.000000 5.398155 0.000000 5.464110 2.283125 0.000000 6.596966 2.236461 2.291041 0.000000 8.675469 4.304641 3.450167 2.501474 0.000000 9.746929 5.773283 4.604261 3.853161 1.530736 0.000000 7.529484 3.618243 2.851956 1.463912 1.529107 2.539143 0.000000 10.961776 6.733568 5.612582 5.047694 2.546786 1.529875 3.907523 0.000000 5.684139 1.369466 1.226904 1.344210 3.219818 4.591709 2.451793 5.655018 0.000000 4.675898 1.449293 2.694610 3.567902 5.431758 6.853745 4.837830 7.724650 2.394509 0.000000 3.218253 2.415003 3.097150 4.197018 6.248304 7.563495 5.390461 8.589794 3.051240 1.457653 0.000000 2.011026 3.487122 3.851904 4.996129 7.092976 8.312950 6.090175 9.429577 3.944463 2.664928 1.207350 0.000000 8.387494 4.039287 2.951140 2.732201 1.095919 2.163066 2.151371 2.783593 2.974837 4.948103 5.835866 6.734324 0.000000 9.221619 4.410793 4.096204 2.745377 1.096305 2.162741 2.153165 2.781191 3.594103 5.628666 6.602371 7.536759 1.762320 0.000000 10.155613 6.240037 5.273061 4.131313 2.156695 1.096606 2.759395 2.160689 5.100292 7.440747 8.094084 8.794830 3.064359 2.509711 0.000000 9.409368 5.984416 4.446275 4.123629 2.155846 1.096498 2.759695 2.160588 4.686693 6.942120 7.485043 8.121506 2.507433 3.063651 1.756324 0.000000 7.089737 3.951077 2.602798 2.078089 2.165769 2.775261 1.091416 4.204065 2.633754 4.968442 5.284943 5.830246 2.512334 3.062834 3.085700 2.545082 0.000000 8.038716 4.297587 3.832840 2.067568 2.166585 2.795932 1.091514 4.217648 3.290095 5.614887 6.092298 6.715675 3.061742 2.498800 2.567504 3.118673 1.759304 0.000000 11.442779 6.849825 6.072511 5.218025 2.810764 2.177388 4.230168 1.094939 5.921576 7.911322 8.896998 9.813262 3.144027 2.598320 2.522749 3.077051 4.763216 4.433008 0.000000 10.781165 6.616136 5.365085 5.211688 2.809951 2.177031 4.230056 1.094927 5.566724 7.441018 8.342814 9.210332 2.600209 3.139921 3.076905 2.522074 4.429488 4.775255 1.768030 0.000000 11.752131 7.743147 6.494183 5.969970 3.500377 2.181419 4.714893 1.093993 6.608206 8.729090 9.526125 10.309157 3.788124 3.786433 2.504343 2.504353 4.881001 4.901125 1.768559 1.768594 0.000000 7.012076 2.330622 3.151855 1.011068 2.976555 4.354637 2.138430 5.456952 2.015135 3.777411 4.521030 5.368898 3.329491 2.844093 4.490834 4.812578 2.961511 2.371517 5.432378 5.702814 6.405367 0.000000 5.166930 2.088749 2.509741 3.881409 5.298263 6.654567 4.951410 7.377912 2.601250 1.091627 2.109228 3.222423 4.619631 5.567669 7.376156 6.691665 5.010188 5.866191 7.618195 6.952949 8.372280 4.245291 0.000000 5.158307 2.017789 3.719896 4.249278 6.122719 7.603406 5.605465 8.396399 3.245540 1.090134 2.104655 3.208439 5.663511 6.151196 8.160379 7.800469 5.874785 6.312111 8.465177 8.116432 9.438468 4.225405 1.773054 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:3.8813,-.5636,-.0079;-.9452,1.8057,.4727;-1.4822,.0342,-.8637;-2.5456,.3904,1.134;-4.7815,-.1173,.1338;-5.8446,-1.2011,-.0622;-3.5874,-.6207,.9454;-7.0454,-.7084,-.872;-1.6623,.6808,.1633;.1117,2.1673,-.4507;1.2845,1.3127,-.3131;2.2655,.6192,-.1932;-4.4264,.2342,-.8416;-5.2235,.7463,.6444;-6.1831,-1.5564,.9185;-5.391,-2.0636,-.5648;-3.133,-1.4843,.4566;-3.9091,-.9395,1.9385;-7.5341,.1362,-.3754;-6.7365,-.3749,-1.8681;-7.7915,-1.4981,-1.0003;-2.6739,1.0834,1.859;-.2679,2.1441,-1.474;.356,3.1976,-.1914; 1.6218685 0.1287430 0.1236314 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= 332 332 332 332 332 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= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 -5.78133605e-01 5.72341547e-01 1.11243360e+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 0.008773880 -0.000853568 -0.002504409 -0.004060484 0.004573387 0.012888208 0.001043304 -0.002498391 -0.016714238 0.000379343 -0.002491469 0.005440503 -0.001900514 0.001561007 -0.000247982 0.001062454 -0.002091586 -0.000379001 0.000894173 -0.006959776 -0.000840845 -0.003288191 -0.000960405 -0.000860245 -0.001603249 -0.005035765 0.005766384 0.005256142 0.011979178 -0.006543780 -0.002932659 0.001439626 0.000535209 -0.002591112 0.000559445 0.000901913 0.000494574 0.001140330 -0.000957849 -0.000517014 0.000403106 0.001464442 0.000330530 -0.000971594 0.001463987 0.001099087 -0.000216316 -0.001418986 0.000595876 0.001185729 -0.001370471 -0.000015288 -0.000733196 0.001468373 -0.001001248 0.000686953 0.001951804 -0.000113980 0.001666891 -0.001711816 -0.000564748 -0.002266337 -0.000730802 0.000248411 0.002443133 0.001146312 -0.001127395 -0.002379540 -0.000231963 -0.000461893 -0.000180841 0.001485250 0.016714238 0.003782006 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.790771987788 -528.790774113804 -0.000002126016 -528.790774112109 0.000000001696 -528.790774141932 -0.000000029823 -528.790774142983 -0.000000001051 -528.790774143199 -0.000000000216 -528.790774143214 -0.000000000015 -528.790774143261 -0.000000000048 -528.790774143230 0.000000000032 -528.790774143 9 5.183773813951e+02 -2.495902963446e+03 8.154427759206e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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) PT11880.400S Mon Oct 7 13:41:26 2024 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 0.477214 -0.127017 -0.480826 -0.327062 -0.003815 -0.246039 -0.360117 -0.585790 0.168237 -0.062262 1.831871 -2.424709 0.152174 0.146831 0.148489 0.148130 0.177939 0.168822 0.144061 0.143618 0.146228 0.325425 0.222851 0.215746 -0.00000 -19.17499 -19.11195 -14.34338 -10.33120 -10.25426 -10.20437 -10.20092 -10.18452 -10.15910 -10.15883 -10.15013 -1.11781 -1.02793 -0.93851 -0.80357 -0.78971 -0.75246 -0.72119 -0.69047 -0.64406 -0.59381 -0.57906 -0.57293 -0.51816 -0.50242 -0.47384 -0.46286 -0.45706 -0.44678 -0.43834 -0.42037 -0.40812 -0.38993 -0.38178 -0.35205 -0.35091 -0.33459 -0.33229 -0.32839 -0.32663 -0.32089 -0.30385 -0.26911 -0.25850 -0.25302 -0.02921 0.00056 0.01153 0.01758 0.02520 0.02716 0.03086 0.03320 0.03876 0.04332 0.05082 0.05875 0.06410 0.06731 0.07012 0.07865 0.08333 0.09152 0.09350 0.10039 0.10234 0.11164 0.11367 0.12388 0.12553 0.13871 0.14276 0.15312 0.15968 0.16194 0.16368 0.17125 0.17915 0.18168 0.18697 0.19119 0.19831 0.19932 0.20260 0.20905 0.21306 0.21962 0.22723 0.23335 0.23737 0.24494 0.24761 0.24993 0.25648 0.26801 0.27024 0.27458 0.27898 0.28477 0.29297 0.29650 0.29858 0.30751 0.30906 0.31440 0.33068 0.34543 0.35258 0.36403 0.37633 0.38760 0.40116 0.40812 0.41398 0.42617 0.43574 0.45132 0.47769 0.48628 0.49359 0.51795 0.52691 0.53008 0.53791 0.54129 0.55878 0.57437 0.58113 0.58655 0.60423 0.60644 0.61607 0.63252 0.64357 0.64982 0.65363 0.66161 0.67088 0.67548 0.68604 0.68971 0.69187 0.69850 0.70314 0.71077 0.71842 0.73039 0.73754 0.75254 0.76210 0.77518 0.80067 0.82592 0.85672 0.86756 0.89475 0.90145 0.91259 0.92941 0.97376 0.98586 0.98787 1.02540 1.04356 1.05119 1.07129 1.08001 1.11833 1.12073 1.16681 1.17278 1.17708 1.18074 1.20511 1.23883 1.25934 1.26457 1.26597 1.27612 1.31877 1.33616 1.34627 1.37015 1.38023 1.39881 1.42617 1.46377 1.46964 1.48521 1.51947 1.54149 1.55464 1.56010 1.57093 1.58201 1.59015 1.60739 1.60978 1.62031 1.65105 1.67022 1.67543 1.68055 1.69369 1.69820 1.70969 1.73203 1.73340 1.74894 1.76387 1.77925 1.78558 1.80143 1.81759 1.83716 1.86233 1.87294 1.89601 1.91996 1.94311 1.95367 2.01572 2.02620 2.05013 2.07044 2.09132 2.12107 2.14687 2.15197 2.17314 2.20391 2.25691 2.28060 2.30775 2.33282 2.34869 2.35711 2.38416 2.40510 2.45874 2.46534 2.47543 2.50955 2.51728 2.53239 2.54461 2.57354 2.58294 2.59401 2.60310 2.63117 2.64833 2.66630 2.69179 2.70115 2.71020 2.72411 2.74382 2.76391 2.76562 2.77465 2.78395 2.80164 2.82154 2.84696 2.86799 2.87649 2.90403 2.91276 2.92942 2.94019 2.94799 2.95131 2.99192 3.01078 3.04492 3.06528 3.07976 3.17833 3.20978 3.22135 3.33583 3.35597 3.36458 3.44184 3.47427 3.59286 3.63059 3.79764 3.80460 3.81670 3.81900 3.85390 3.87014 3.87484 3.88461 3.96679 4.06996 4.10144 4.11807 4.21568 4.34613 4.81341 4.91525 5.03341 5.07562 5.21082 5.38515 5.68286 5.84233 11.95029 23.34813 23.81594 23.86768 23.87968 23.89252 23.91845 23.97909 24.87200 35.60757 49.90034 50.00691 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 0.477189 -0.147263 -0.479850 -0.318370 -0.012989 -0.243809 -0.355120 -0.587377 0.162914 -0.060515 1.956755 -2.547788 0.152495 0.148568 0.150265 0.148174 0.179598 0.171555 0.144679 0.144922 0.147358 0.325966 0.224217 0.218429 -0.00000 -5.07635730e-01 4.59351104e-01 1.13057880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2903 1.1676 2.8736 3.3594 -62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757 13.4734 -3.3217 -10.1517 -5.5243 -8.7917 -2.2757 270.6604 -18.8651 12.6489 91.1492 -44.3526 37.5937 74.7425 -6.4325 -3.7834 -3.2179 -7099.4152 -610.9620 -298.8768 -291.4276 -135.1716 -175.0232 -8.6089 -44.9038 6.0675 -1338.0778 -1300.1633 -157.4539 11.6670 -6.0132 -70.5406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7907741 5.171E-9 7.731E-6 5.7397081,-0.1613757,-5.5783324,3.9626054,-8.7207398,-4.5125249 C01 [X(C8H12I1N1O2)] -0.2643509 -0.2123762 1.2774666 -0.000006311 0.000006318 -0.000004986 -0.000001393 -0.000009628 -0.000014022 -0.000002608 -0.000001345 -0.000012784 0.000012832 -0.000000252 -0.000011039 -0.000006392 0.000008004 0.000001044 0.000009506 -0.000003807 -0.000004316 0.000002801 -0.000018192 -0.000007860 -0.000008133 0.000001892 0.000001928 -0.000001035 0.000003590 0.000036093 -0.000009505 0.000007091 0.000023101 -0.000004994 -0.000005361 -0.000011321 0.000000664 0.000004369 0.000000426 0.000000748 0.000000619 0.000002972 0.000003823 -0.000006198 0.000001857 0.000001704 -0.000001094 -0.000005224 -0.000004231 0.000003207 -0.000004941 -0.000002260 0.000004047 -0.000006481 0.000003727 -0.000000399 -0.000006751 0.000003267 -0.000003405 0.000003198 -0.000002199 0.000003860 0.000004347 0.000001423 0.000003559 -0.000001656 0.000002480 -0.000000954 -0.000000256 0.000004852 0.000004403 0.000008461 0.000001235 -0.000000324 0.000008210 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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5733;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6824,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; Gaussian 16 GINC-HAMILTON18 APULGAR Optimization iodocarb CONF11 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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5734;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6825,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; Optimization iodocarb CONF11 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: "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 2.011 1.3695 1.4493 1.2269 1.4639 1.3442 1.0111 1.5307 1.5291 1.0959 1.0963 1.5299 1.0966 1.0965 1.0914 1.0915 1.0949 1.0949 1.094 1.4577 1.0916 1.0901 1.2074 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 116.284 121.5854 118.3918 116.9429 112.162 109.7664 109.7184 108.9644 109.0817 107.0074 112.6336 109.2281 109.1681 109.5993 109.5977 106.4207 113.3742 107.9391 107.1133 110.3586 110.4175 107.4016 111.0182 110.9905 111.3978 107.6794 107.7933 107.7973 123.035 111.0003 125.955 112.3554 109.7798 104.3402 110.845 110.5662 108.7154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 17 -1 -1 -2 -2 180.7472 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.1502 180.4666 180.6937 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 -3.3792 175.5515 -75.5193 48.3143 164.6665 -79.0132 43.5539 158.9322 80.534 -156.8988 -41.5205 169.2663 -11.8411 9.4379 -171.6695 179.9414 57.9138 -58.0756 -58.7767 179.1957 63.2063 58.5439 -63.4837 -179.4731 179.248 58.0311 -60.5569 57.5062 -63.7106 177.7014 -58.9898 179.7933 61.2053 -59.8887 59.8389 179.9682 61.9289 -178.3435 -58.2142 178.3714 -61.9009 58.2284 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00208 0.00271 0.00298 0.00351 0.00426 0.00758 0.01683 0.02373 0.03152 0.03365 0.03779 0.03783 0.03892 0.04293 0.04475 0.04530 0.04560 0.04752 0.06116 0.06890 0.07172 0.08017 0.08509 0.08593 0.09855 0.11089 0.11129 0.12002 0.12206 0.12604 0.13657 0.13986 0.15747 0.16246 0.18341 0.18899 0.19008 0.19853 0.20380 0.21717 0.23372 0.24877 0.27483 0.28624 0.29740 0.30675 0.31956 0.32034 0.32301 0.32799 0.32929 0.33023 0.33368 0.33488 0.33563 0.33737 0.34027 0.34055 0.35584 0.37593 0.45524 0.46365 0.51130 0.75983 1.04197 Angle between quadratic step and forces= 77.23 degrees. 1 2 3 0.00272037 0.00000280 0.00000000 0.00000193 0.00000008 0.00000008 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 3.80029 2.58792 2.73877 2.31851 2.76639 2.54019 1.91064 2.89267 2.88959 2.07099 2.07172 2.89104 2.07228 2.07208 2.06248 2.06266 2.06913 2.06911 2.06735 2.75456 2.06288 2.06006 2.28156 2.02954 2.12207 2.06633 2.04104 1.95760 1.91579 1.91495 1.90179 1.90384 1.86763 1.96583 1.90639 1.90534 1.91287 1.91284 1.85739 1.97875 1.88389 1.86948 1.92612 1.92715 1.87451 1.93763 1.93715 1.94426 1.87936 1.88135 1.88142 2.14737 1.93732 2.19833 1.96097 1.91602 1.82108 1.93461 1.92974 1.89744 3.15463 3.12676 3.14974 3.15370 -0.05898 3.06395 -1.31806 0.84324 2.87397 -1.37904 0.76016 2.77389 1.40558 -2.73840 -0.72467 2.95426 -0.20667 0.16472 -2.99620 3.14057 1.01079 -1.01361 -1.02585 3.12756 1.10316 1.02178 -1.10800 -3.13240 3.12847 1.01283 -1.05692 1.00367 -1.11196 3.10147 -1.02957 3.13799 1.06823 -1.04526 1.04439 3.14104 1.08086 -3.11268 -1.01603 3.11317 -1.08038 1.01628 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -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 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00000 0.00002 0.00004 0.00004 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00009 -0.00006 -0.00024 -0.00023 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00013 -0.00005 0.00005 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00016 0.00007 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00018 0.00043 -0.00073 -0.00132 -0.00136 0.00010 0.00007 0.00015 -0.00089 -0.00092 -0.00086 -0.00265 -0.00268 -0.00262 -0.00134 -0.00137 0.00040 0.00036 -0.00057 -0.00053 -0.00056 -0.00057 -0.00052 -0.00056 -0.00054 -0.00049 -0.00053 -0.00009 0.00001 -0.00010 -0.00012 -0.00001 -0.00013 -0.00011 -0.00001 -0.00013 -0.00038 -0.00037 -0.00038 -0.00041 -0.00041 -0.00041 -0.00039 -0.00038 -0.00038 -0.00000 -0.00005 -0.00000 0.00002 0.00004 0.00004 0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00009 -0.00006 -0.00024 -0.00023 0.00002 0.00002 -0.00001 -0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00013 -0.00005 0.00005 0.00007 0.00001 0.00005 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00016 0.00007 0.00004 0.00003 0.00001 0.00002 -0.00001 -0.00018 0.00043 -0.00073 -0.00132 -0.00136 0.00010 0.00007 0.00015 -0.00089 -0.00092 -0.00086 -0.00265 -0.00268 -0.00262 -0.00134 -0.00137 0.00040 0.00036 -0.00057 -0.00053 -0.00056 -0.00057 -0.00052 -0.00056 -0.00054 -0.00049 -0.00053 -0.00009 0.00001 -0.00010 -0.00012 -0.00001 -0.00013 -0.00011 -0.00001 -0.00013 -0.00038 -0.00037 -0.00038 -0.00041 -0.00041 -0.00041 -0.00039 -0.00038 -0.00038 3.80028 2.58786 2.73876 2.31853 2.76644 2.54023 1.91067 2.89267 2.88959 2.07099 2.07172 2.89106 2.07228 2.07207 2.06245 2.06266 2.06913 2.06911 2.06734 2.75458 2.06285 2.06005 2.28156 2.02963 2.12201 2.06608 2.04081 1.95761 1.91581 1.91494 1.90177 1.90380 1.86765 1.96580 1.90639 1.90535 1.91285 1.91286 1.85742 1.97862 1.88384 1.86953 1.92619 1.92716 1.87457 1.93762 1.93714 1.94424 1.87938 1.88136 1.88143 2.14736 1.93732 2.19834 1.96082 1.91608 1.82112 1.93464 1.92976 1.89747 3.15463 3.12658 3.15017 3.15297 -0.06030 3.06260 -1.31796 0.84331 2.87412 -1.37993 0.75924 2.77303 1.40294 -2.74108 -0.72729 2.95292 -0.20804 0.16512 -2.99583 3.14000 1.01026 -1.01417 -1.02642 3.12703 1.10260 1.02125 -1.10849 -3.13292 3.12838 1.01285 -1.05702 1.00356 -1.11197 3.10134 -1.02968 3.13798 1.06811 -1.04564 1.04401 3.14066 1.08045 -3.11309 -1.01644 3.11278 -1.08075 1.01589 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.016031 0.002720 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.546435e-08 Grimme-D3 -0.0188886478 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.398155 0.000000 5.464110 2.283125 0.000000 6.596966 2.236461 2.291041 0.000000 8.675469 4.304641 3.450167 2.501474 0.000000 9.746929 5.773283 4.604261 3.853161 1.530736 0.000000 7.529484 3.618243 2.851956 1.463912 1.529107 2.539143 0.000000 10.961776 6.733568 5.612582 5.047694 2.546786 1.529875 3.907523 0.000000 5.684139 1.369466 1.226904 1.344210 3.219818 4.591709 2.451793 5.655018 0.000000 4.675898 1.449293 2.694610 3.567902 5.431758 6.853745 4.837830 7.724650 2.394509 0.000000 3.218253 2.415003 3.097150 4.197018 6.248304 7.563495 5.390461 8.589794 3.051240 1.457653 0.000000 2.011026 3.487122 3.851904 4.996129 7.092976 8.312950 6.090175 9.429577 3.944463 2.664928 1.207350 0.000000 8.387494 4.039287 2.951140 2.732201 1.095919 2.163066 2.151371 2.783593 2.974837 4.948103 5.835866 6.734324 0.000000 9.221619 4.410793 4.096204 2.745377 1.096305 2.162741 2.153165 2.781191 3.594103 5.628666 6.602371 7.536759 1.762320 0.000000 10.155613 6.240037 5.273061 4.131313 2.156695 1.096606 2.759395 2.160689 5.100292 7.440747 8.094084 8.794830 3.064359 2.509711 0.000000 9.409368 5.984416 4.446275 4.123629 2.155846 1.096498 2.759695 2.160588 4.686693 6.942120 7.485043 8.121506 2.507433 3.063651 1.756324 0.000000 7.089737 3.951077 2.602798 2.078089 2.165769 2.775261 1.091416 4.204065 2.633754 4.968442 5.284943 5.830246 2.512334 3.062834 3.085700 2.545082 0.000000 8.038716 4.297587 3.832840 2.067568 2.166585 2.795932 1.091514 4.217648 3.290095 5.614887 6.092298 6.715675 3.061742 2.498800 2.567504 3.118673 1.759304 0.000000 11.442779 6.849825 6.072511 5.218025 2.810764 2.177388 4.230168 1.094939 5.921576 7.911322 8.896998 9.813262 3.144027 2.598320 2.522749 3.077051 4.763216 4.433008 0.000000 10.781165 6.616136 5.365085 5.211688 2.809951 2.177031 4.230056 1.094927 5.566724 7.441018 8.342814 9.210332 2.600209 3.139921 3.076905 2.522074 4.429488 4.775255 1.768030 0.000000 11.752131 7.743147 6.494183 5.969970 3.500377 2.181419 4.714893 1.093993 6.608206 8.729090 9.526125 10.309157 3.788124 3.786433 2.504343 2.504353 4.881001 4.901125 1.768559 1.768594 0.000000 7.012076 2.330622 3.151855 1.011068 2.976555 4.354637 2.138430 5.456952 2.015135 3.777411 4.521030 5.368898 3.329491 2.844093 4.490834 4.812578 2.961511 2.371517 5.432378 5.702814 6.405367 0.000000 5.166930 2.088749 2.509741 3.881409 5.298263 6.654567 4.951410 7.377912 2.601250 1.091627 2.109228 3.222423 4.619631 5.567669 7.376156 6.691665 5.010188 5.866191 7.618195 6.952949 8.372280 4.245291 0.000000 5.158307 2.017789 3.719896 4.249278 6.122719 7.603406 5.605465 8.396399 3.245540 1.090134 2.104655 3.208439 5.663511 6.151196 8.160379 7.800469 5.874785 6.312111 8.465177 8.116432 9.438468 4.225405 1.773054 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:3.8813,-.5636,-.0079;-.9452,1.8057,.4727;-1.4822,.0342,-.8637;-2.5456,.3904,1.134;-4.7815,-.1173,.1338;-5.8446,-1.2011,-.0622;-3.5874,-.6207,.9454;-7.0454,-.7084,-.872;-1.6623,.6808,.1633;.1117,2.1673,-.4507;1.2845,1.3127,-.3131;2.2655,.6192,-.1932;-4.4264,.2342,-.8416;-5.2235,.7463,.6444;-6.1831,-1.5564,.9185;-5.391,-2.0636,-.5648;-3.133,-1.4843,.4566;-3.9091,-.9395,1.9385;-7.5341,.1362,-.3754;-6.7365,-.3749,-1.8681;-7.7915,-1.4981,-1.0003;-2.6739,1.0834,1.859;-.2679,2.1441,-1.474;.356,3.1976,-.1914; 1.6218685 0.1287430 0.1236314 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= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790774143207 -528.790774143232 -0.000000000025 -528.790774143 2 5.183773816987e+02 -2.495902965486e+03 8.154427776565e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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. 7433 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824772. 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= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. CoulSu: requested number of processors reduced to: 6 ShMem 1 Linda. 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= 1.29D+02 4.34D+00. AX will form 72 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 1.86D+01 7.37D-01. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 2.64D-01 8.64D-02. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 6.78D-04 4.36D-03. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.72D-06 1.97D-04. CoulSu: requested number of processors reduced to: 7 ShMem 1 Linda. 55 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.71D-09 5.20D-06. 16 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 3.31D-12 2.66D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 4.44D-15 9.07D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 434 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.442 -28.939 171.540 -2.370 -1.850 147.612 208.783 -37.847 173.960 -2.586 0.016 149.118 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8928S Mon Oct 7 14:18:21 2024 -19.17499 -19.11195 -14.34338 -10.33120 -10.25426 -10.20437 -10.20093 -10.18452 -10.15910 -10.15883 -10.15013 -1.11781 -1.02793 -0.93851 -0.80357 -0.78971 -0.75246 -0.72119 -0.69047 -0.64406 -0.59381 -0.57906 -0.57293 -0.51816 -0.50242 -0.47384 -0.46286 -0.45706 -0.44678 -0.43834 -0.42037 -0.40812 -0.38993 -0.38178 -0.35205 -0.35091 -0.33459 -0.33229 -0.32839 -0.32663 -0.32089 -0.30385 -0.26911 -0.25850 -0.25302 -0.02921 0.00056 0.01153 0.01758 0.02520 0.02716 0.03086 0.03320 0.03876 0.04332 0.05082 0.05875 0.06410 0.06731 0.07012 0.07865 0.08333 0.09152 0.09350 0.10039 0.10234 0.11164 0.11367 0.12388 0.12553 0.13871 0.14276 0.15312 0.15968 0.16194 0.16368 0.17125 0.17915 0.18168 0.18697 0.19119 0.19831 0.19932 0.20260 0.20905 0.21306 0.21962 0.22723 0.23335 0.23737 0.24494 0.24761 0.24993 0.25648 0.26801 0.27024 0.27458 0.27898 0.28477 0.29297 0.29650 0.29858 0.30751 0.30906 0.31440 0.33068 0.34543 0.35258 0.36403 0.37633 0.38760 0.40116 0.40812 0.41398 0.42617 0.43574 0.45132 0.47769 0.48628 0.49359 0.51795 0.52691 0.53008 0.53791 0.54129 0.55878 0.57437 0.58113 0.58655 0.60423 0.60644 0.61607 0.63252 0.64357 0.64982 0.65363 0.66161 0.67088 0.67548 0.68604 0.68971 0.69187 0.69850 0.70314 0.71077 0.71842 0.73039 0.73754 0.75254 0.76210 0.77518 0.80067 0.82592 0.85672 0.86756 0.89475 0.90145 0.91259 0.92941 0.97376 0.98586 0.98787 1.02540 1.04356 1.05119 1.07129 1.08001 1.11833 1.12073 1.16681 1.17278 1.17708 1.18074 1.20511 1.23883 1.25934 1.26457 1.26597 1.27612 1.31877 1.33616 1.34627 1.37015 1.38023 1.39881 1.42617 1.46377 1.46964 1.48521 1.51947 1.54149 1.55464 1.56010 1.57093 1.58201 1.59015 1.60739 1.60978 1.62031 1.65105 1.67022 1.67543 1.68055 1.69369 1.69820 1.70969 1.73203 1.73340 1.74894 1.76387 1.77925 1.78558 1.80143 1.81759 1.83716 1.86233 1.87294 1.89601 1.91996 1.94311 1.95367 2.01572 2.02620 2.05013 2.07044 2.09132 2.12107 2.14687 2.15197 2.17314 2.20391 2.25691 2.28060 2.30775 2.33282 2.34869 2.35711 2.38416 2.40510 2.45874 2.46534 2.47543 2.50955 2.51728 2.53239 2.54461 2.57354 2.58294 2.59401 2.60310 2.63117 2.64833 2.66630 2.69179 2.70115 2.71020 2.72411 2.74382 2.76391 2.76562 2.77465 2.78395 2.80164 2.82154 2.84696 2.86799 2.87649 2.90403 2.91276 2.92942 2.94019 2.94799 2.95131 2.99192 3.01078 3.04492 3.06528 3.07976 3.17833 3.20978 3.22135 3.33583 3.35597 3.36458 3.44184 3.47427 3.59286 3.63059 3.79764 3.80460 3.81670 3.81900 3.85390 3.87014 3.87484 3.88461 3.96679 4.06996 4.10144 4.11807 4.21568 4.34613 4.81341 4.91525 5.03341 5.07562 5.21082 5.38515 5.68286 5.84233 11.95029 23.34813 23.81594 23.86768 23.87968 23.89252 23.91845 23.97909 24.87200 35.60757 49.90034 50.00691 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 0.477189 -0.147263 -0.479850 -0.318370 -0.012989 -0.243809 -0.355120 -0.587377 0.162914 -0.060515 1.956755 -2.547788 0.152495 0.148568 0.150265 0.148174 0.179598 0.171555 0.144679 0.144922 0.147358 0.325966 0.224217 0.218429 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 0.477189 -0.147263 -0.479850 0.007595 0.288073 0.054630 -0.003967 -0.150417 0.162914 0.382131 1.956755 -2.547788 0.00000 -5.07635741e-01 4.59351109e-01 1.13057874e+00 2.17442288e+02 -2.89386253e+01 1.71540059e+02 -2.36953121e+00 -1.85043270e+00 1.47612135e+02 -11.9692 -4.7375 -2.2269 0.0004 0.0007 0.0008 15.3859 25.1278 44.1895 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 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1.137560 6 0.234849e+01 0.370789 0.853772 7 0.220758e+01 0.343917 0.791899 8 0.201230e+01 0.303692 0.699278 9 0.160478e+01 0.205416 0.472987 10 0.146451e+01 0.165693 0.381522 11 0.144252e+01 0.159123 0.366393 12 0.139689e+01 0.145162 0.334248 13 0.129471e+01 0.112172 0.258285 14 0.127694e+01 0.106172 0.244469 15 0.122014e+01 0.086411 0.198969 16 0.119530e+01 0.077477 0.178397 17 0.113996e+01 0.056891 0.130997 18 0.111240e+01 0.046262 0.106522 19 0.108895e+01 0.037010 0.085218 0.100000e+01 0.000000 0.000000 0.185133e+09 8.267484 19.036585 0.540174e+07 6.732534 15.502233 ter ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2903 1.1676 2.8736 3.3594 -62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757 13.4734 -3.3217 -10.1517 -5.5243 -8.7917 -2.2757 270.6604 -18.8651 12.6489 91.1492 -44.3526 37.5937 74.7425 -6.4325 -3.7834 -3.2179 -7099.4152 -610.9619 -298.8768 -291.4276 -135.1716 -175.0232 -8.6089 -44.9038 6.0675 -1338.0778 -1300.1633 -157.4539 11.6670 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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 -528.7907741 2.135E-9 7.73E-6 0.1918481 0.2062509 -528.5845233 -528.5835791 -528.6449985 5.7397077,-0.1613753,-5.5783324,3.9626055,-8.7207393,-4.5125248 C01 [X(C8H12I1N1O2)] -0.2643509 -0.2123762 1.2774665 0.0845833 -0.0102116 0.0545714 0.0235027 0.295988 -0.0034793 0.0660381 0.0033591 0.283878 -0.8435657 -0.3496982 0.1142694 -0.8595554 -2.109094 0.0017151 0.121613 -0.2646401 -0.851295 -0.6639352 -0.1119062 0.1461429 -0.1896208 -0.9363485 -0.104805 0.1397986 0.0645258 -1.9454631 -0.7521935 -0.1682423 -0.069262 -0.5504722 -1.4154256 0.5280812 0.1559243 0.5534855 -1.0427462 -0.0048083 -0.0690328 -0.117537 -0.0550267 -0.0170345 0.0192441 -0.0875977 -0.082666 0.2363842 0.0972859 -0.0445172 -0.0101349 0.0038825 0.1992031 -0.0392736 -0.0380285 -0.0288027 0.2338722 0.4728665 0.0849681 0.1178247 0.2797357 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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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5733;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6824,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; Gaussian 16 7-Oct-2024 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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5734;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6825,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; oldchk=opt-b3lyp-pople.chk #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 CONF11 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 -0.0188886478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398155 0.000000 5.464110 2.283125 0.000000 6.596966 2.236461 2.291041 0.000000 8.675469 4.304641 3.450167 2.501474 0.000000 9.746929 5.773283 4.604261 3.853161 1.530736 0.000000 7.529484 3.618243 2.851956 1.463912 1.529107 2.539143 0.000000 10.961776 6.733568 5.612582 5.047694 2.546786 1.529875 3.907523 0.000000 5.684139 1.369466 1.226904 1.344210 3.219818 4.591709 2.451793 5.655018 0.000000 4.675898 1.449293 2.694610 3.567902 5.431758 6.853745 4.837830 7.724650 2.394509 0.000000 3.218253 2.415003 3.097150 4.197018 6.248304 7.563495 5.390461 8.589794 3.051240 1.457653 0.000000 2.011026 3.487122 3.851904 4.996129 7.092976 8.312950 6.090175 9.429577 3.944463 2.664928 1.207350 0.000000 8.387494 4.039287 2.951140 2.732201 1.095919 2.163066 2.151371 2.783593 2.974837 4.948103 5.835866 6.734324 0.000000 9.221619 4.410793 4.096204 2.745377 1.096305 2.162741 2.153165 2.781191 3.594103 5.628666 6.602371 7.536759 1.762320 0.000000 10.155613 6.240037 5.273061 4.131313 2.156695 1.096606 2.759395 2.160689 5.100292 7.440747 8.094084 8.794830 3.064359 2.509711 0.000000 9.409368 5.984416 4.446275 4.123629 2.155846 1.096498 2.759695 2.160588 4.686693 6.942120 7.485043 8.121506 2.507433 3.063651 1.756324 0.000000 7.089737 3.951077 2.602798 2.078089 2.165769 2.775261 1.091416 4.204065 2.633754 4.968442 5.284943 5.830246 2.512334 3.062834 3.085700 2.545082 0.000000 8.038716 4.297587 3.832840 2.067568 2.166585 2.795932 1.091514 4.217648 3.290095 5.614887 6.092298 6.715675 3.061742 2.498800 2.567504 3.118673 1.759304 0.000000 11.442779 6.849825 6.072511 5.218025 2.810764 2.177388 4.230168 1.094939 5.921576 7.911322 8.896998 9.813262 3.144027 2.598320 2.522749 3.077051 4.763216 4.433008 0.000000 10.781165 6.616136 5.365085 5.211688 2.809951 2.177031 4.230056 1.094927 5.566724 7.441018 8.342814 9.210332 2.600209 3.139921 3.076905 2.522074 4.429488 4.775255 1.768030 0.000000 11.752131 7.743147 6.494183 5.969970 3.500377 2.181419 4.714893 1.093993 6.608206 8.729090 9.526125 10.309157 3.788124 3.786433 2.504343 2.504353 4.881001 4.901125 1.768559 1.768594 0.000000 7.012076 2.330622 3.151855 1.011068 2.976555 4.354637 2.138430 5.456952 2.015135 3.777411 4.521030 5.368898 3.329491 2.844093 4.490834 4.812578 2.961511 2.371517 5.432378 5.702814 6.405367 0.000000 5.166930 2.088749 2.509741 3.881409 5.298263 6.654567 4.951410 7.377912 2.601250 1.091627 2.109228 3.222423 4.619631 5.567669 7.376156 6.691665 5.010188 5.866191 7.618195 6.952949 8.372280 4.245291 0.000000 5.158307 2.017789 3.719896 4.249278 6.122719 7.603406 5.605465 8.396399 3.245540 1.090134 2.104655 3.208439 5.663511 6.151196 8.160379 7.800469 5.874785 6.312111 8.465177 8.116432 9.438468 4.225405 1.773054 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:3.8813,-.5636,-.0079;-.9452,1.8057,.4727;-1.4822,.0342,-.8637;-2.5456,.3904,1.134;-4.7815,-.1173,.1338;-5.8446,-1.2011,-.0622;-3.5874,-.6207,.9454;-7.0454,-.7084,-.872;-1.6623,.6808,.1633;.1117,2.1673,-.4507;1.2845,1.3127,-.3131;2.2655,.6192,-.1932;-4.4264,.2342,-.8416;-5.2235,.7463,.6444;-6.1831,-1.5564,.9185;-5.391,-2.0636,-.5648;-3.133,-1.4843,.4566;-3.9091,-.9395,1.9385;-7.5341,.1362,-.3754;-6.7365,-.3749,-1.8681;-7.7915,-1.4981,-1.0003;-2.6739,1.0834,1.859;-.2679,2.1441,-1.474;.356,3.1976,-.1914; 1.6218685 0.1287430 0.1236314 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= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790774143202 -528.790774143237 -0.000000000035 -528.790774143 2 5.183773816124e+02 -2.495902964825e+03 8.154427770818e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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. PT304.500S Mon Oct 7 14:19:34 2024 -19.17499 -19.11195 -14.34338 -10.33120 -10.25426 -10.20437 -10.20093 -10.18452 -10.15910 -10.15883 -10.15013 -1.11781 -1.02793 -0.93851 -0.80357 -0.78971 -0.75246 -0.72119 -0.69047 -0.64406 -0.59381 -0.57906 -0.57293 -0.51816 -0.50242 -0.47384 -0.46286 -0.45706 -0.44678 -0.43834 -0.42037 -0.40812 -0.38993 -0.38178 -0.35205 -0.35091 -0.33459 -0.33229 -0.32839 -0.32663 -0.32089 -0.30385 -0.26911 -0.25850 -0.25302 -0.02921 0.00056 0.01153 0.01758 0.02520 0.02716 0.03086 0.03320 0.03876 0.04332 0.05082 0.05875 0.06410 0.06731 0.07012 0.07865 0.08333 0.09152 0.09350 0.10039 0.10234 0.11164 0.11367 0.12388 0.12553 0.13871 0.14276 0.15312 0.15968 0.16194 0.16368 0.17125 0.17915 0.18168 0.18697 0.19119 0.19831 0.19932 0.20260 0.20905 0.21306 0.21962 0.22723 0.23335 0.23737 0.24494 0.24761 0.24993 0.25648 0.26801 0.27024 0.27458 0.27898 0.28477 0.29297 0.29650 0.29858 0.30751 0.30906 0.31440 0.33068 0.34543 0.35258 0.36403 0.37633 0.38760 0.40116 0.40812 0.41398 0.42617 0.43574 0.45132 0.47769 0.48628 0.49359 0.51795 0.52691 0.53008 0.53791 0.54129 0.55878 0.57437 0.58113 0.58655 0.60423 0.60644 0.61607 0.63252 0.64357 0.64982 0.65363 0.66161 0.67088 0.67548 0.68604 0.68971 0.69187 0.69850 0.70314 0.71077 0.71842 0.73039 0.73754 0.75254 0.76210 0.77518 0.80067 0.82592 0.85672 0.86756 0.89475 0.90145 0.91259 0.92941 0.97376 0.98586 0.98787 1.02540 1.04356 1.05119 1.07129 1.08001 1.11833 1.12073 1.16681 1.17278 1.17708 1.18074 1.20511 1.23883 1.25934 1.26457 1.26597 1.27612 1.31877 1.33616 1.34627 1.37015 1.38023 1.39881 1.42617 1.46377 1.46964 1.48521 1.51947 1.54149 1.55464 1.56010 1.57093 1.58201 1.59015 1.60739 1.60978 1.62031 1.65105 1.67022 1.67543 1.68055 1.69369 1.69820 1.70969 1.73203 1.73340 1.74894 1.76387 1.77925 1.78558 1.80143 1.81759 1.83716 1.86233 1.87294 1.89601 1.91996 1.94311 1.95367 2.01572 2.02620 2.05013 2.07044 2.09132 2.12107 2.14687 2.15197 2.17314 2.20391 2.25691 2.28060 2.30775 2.33282 2.34869 2.35711 2.38416 2.40510 2.45874 2.46534 2.47543 2.50955 2.51728 2.53239 2.54461 2.57354 2.58294 2.59401 2.60310 2.63117 2.64833 2.66630 2.69179 2.70115 2.71020 2.72411 2.74382 2.76391 2.76562 2.77465 2.78395 2.80164 2.82154 2.84696 2.86799 2.87649 2.90403 2.91276 2.92942 2.94019 2.94799 2.95131 2.99192 3.01078 3.04492 3.06528 3.07976 3.17833 3.20978 3.22135 3.33583 3.35597 3.36458 3.44184 3.47427 3.59286 3.63059 3.79764 3.80460 3.81670 3.81900 3.85390 3.87014 3.87484 3.88461 3.96679 4.06996 4.10144 4.11807 4.21568 4.34613 4.81341 4.91525 5.03341 5.07562 5.21082 5.38515 5.68286 5.84233 11.95029 23.34813 23.81594 23.86768 23.87968 23.89252 23.91845 23.97909 24.87200 35.60757 49.90034 50.00691 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 0.477189 -0.147263 -0.479850 -0.318370 -0.012989 -0.243809 -0.355120 -0.587377 0.162914 -0.060515 1.956755 -2.547788 0.152495 0.148568 0.150265 0.148174 0.179598 0.171555 0.144679 0.144922 0.147358 0.325966 0.224217 0.218429 -0.00000 -1.2903 1.1676 2.8736 3.3594 -62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757 13.4734 -3.3217 -10.1517 -5.5243 -8.7917 -2.2757 270.6604 -18.8651 12.6489 91.1492 -44.3526 37.5937 74.7425 -6.4325 -3.7834 -3.2179 -7099.4152 -610.9619 -298.8768 -291.4276 -135.1716 -175.0232 -8.6089 -44.9038 6.0675 -1338.0778 -1300.1633 -157.4539 11.6670 -6.0132 -70.5406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction iodocarb CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7907741 RMSD=8.314e-10 Dipole=-0.2643509,-0.2123762,1.2774665 Quadrupole=5.7397077,-0.1613753,-5.5783324,3.9626054,-8.7207393,-4.5125247 PG=C01 [X(C8H12I1N1O2)] 0 2.9386315875 1.3047576788 -1.2670099221 0 -1.9936113485 0.4995671675 0.7737546307 0 -2.0837762599 -0.8387410583 -1.073800736 0 -2.4871328728 -1.6673942261 1.0236990824 0 -4.4510693307 -2.9906956388 0.2179689229 0 -4.9195809698 -4.3710757734 -0.24915175 0 -2.9678068928 -2.9801818705 0.5894413274 0 -6.4030614172 -4.3941642519 -0.622340265 0 -2.1913161654 -0.6983801079 0.1402945923 0 -1.5693022883 1.6050745425 -0.0618688482 0 -0.1646247155 1.5077703309 -0.4389165886 0 1.002377178 1.4421204903 -0.7413917218 0 -4.6252795311 -2.2527899669 -0.5733497501 0 -5.040348846 -2.6744783557 1.0866702533 0 -4.7281284946 -5.1046551346 0.5431557441 0 -4.3184642544 -4.682449868 -1.1117129432 0 -2.3611146298 -3.2958168678 -0.2611401328 0 -2.7746496654 -3.6789810744 1.405390648 0 -7.0274516115 -4.1142775268 0.2324645591 0 -6.6144803217 -3.6896276147 -1.4333858781 0 -6.7159139362 -5.3888203202 -0.9534049204 0 -2.6693694858 -1.3794468255 1.9756102832 0 -2.2057774647 1.6648101163 -0.9467303033 0 -1.7405424401 2.4891600742 0.5525108517 Gaussian 16 7-Oct-2024 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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5734;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6825,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; oldchk=opt-b3lyp-pople.chk #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 CONF11 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 -0.0188886478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398155 0.000000 5.464110 2.283125 0.000000 6.596966 2.236461 2.291041 0.000000 8.675469 4.304641 3.450167 2.501474 0.000000 9.746929 5.773283 4.604261 3.853161 1.530736 0.000000 7.529484 3.618243 2.851956 1.463912 1.529107 2.539143 0.000000 10.961776 6.733568 5.612582 5.047694 2.546786 1.529875 3.907523 0.000000 5.684139 1.369466 1.226904 1.344210 3.219818 4.591709 2.451793 5.655018 0.000000 4.675898 1.449293 2.694610 3.567902 5.431758 6.853745 4.837830 7.724650 2.394509 0.000000 3.218253 2.415003 3.097150 4.197018 6.248304 7.563495 5.390461 8.589794 3.051240 1.457653 0.000000 2.011026 3.487122 3.851904 4.996129 7.092976 8.312950 6.090175 9.429577 3.944463 2.664928 1.207350 0.000000 8.387494 4.039287 2.951140 2.732201 1.095919 2.163066 2.151371 2.783593 2.974837 4.948103 5.835866 6.734324 0.000000 9.221619 4.410793 4.096204 2.745377 1.096305 2.162741 2.153165 2.781191 3.594103 5.628666 6.602371 7.536759 1.762320 0.000000 10.155613 6.240037 5.273061 4.131313 2.156695 1.096606 2.759395 2.160689 5.100292 7.440747 8.094084 8.794830 3.064359 2.509711 0.000000 9.409368 5.984416 4.446275 4.123629 2.155846 1.096498 2.759695 2.160588 4.686693 6.942120 7.485043 8.121506 2.507433 3.063651 1.756324 0.000000 7.089737 3.951077 2.602798 2.078089 2.165769 2.775261 1.091416 4.204065 2.633754 4.968442 5.284943 5.830246 2.512334 3.062834 3.085700 2.545082 0.000000 8.038716 4.297587 3.832840 2.067568 2.166585 2.795932 1.091514 4.217648 3.290095 5.614887 6.092298 6.715675 3.061742 2.498800 2.567504 3.118673 1.759304 0.000000 11.442779 6.849825 6.072511 5.218025 2.810764 2.177388 4.230168 1.094939 5.921576 7.911322 8.896998 9.813262 3.144027 2.598320 2.522749 3.077051 4.763216 4.433008 0.000000 10.781165 6.616136 5.365085 5.211688 2.809951 2.177031 4.230056 1.094927 5.566724 7.441018 8.342814 9.210332 2.600209 3.139921 3.076905 2.522074 4.429488 4.775255 1.768030 0.000000 11.752131 7.743147 6.494183 5.969970 3.500377 2.181419 4.714893 1.093993 6.608206 8.729090 9.526125 10.309157 3.788124 3.786433 2.504343 2.504353 4.881001 4.901125 1.768559 1.768594 0.000000 7.012076 2.330622 3.151855 1.011068 2.976555 4.354637 2.138430 5.456952 2.015135 3.777411 4.521030 5.368898 3.329491 2.844093 4.490834 4.812578 2.961511 2.371517 5.432378 5.702814 6.405367 0.000000 5.166930 2.088749 2.509741 3.881409 5.298263 6.654567 4.951410 7.377912 2.601250 1.091627 2.109228 3.222423 4.619631 5.567669 7.376156 6.691665 5.010188 5.866191 7.618195 6.952949 8.372280 4.245291 0.000000 5.158307 2.017789 3.719896 4.249278 6.122719 7.603406 5.605465 8.396399 3.245540 1.090134 2.104655 3.208439 5.663511 6.151196 8.160379 7.800469 5.874785 6.312111 8.465177 8.116432 9.438468 4.225405 1.773054 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:3.8813,-.5636,-.0079;-.9452,1.8057,.4727;-1.4822,.0342,-.8637;-2.5456,.3904,1.134;-4.7815,-.1173,.1338;-5.8446,-1.2011,-.0622;-3.5874,-.6207,.9454;-7.0454,-.7084,-.872;-1.6623,.6808,.1633;.1117,2.1673,-.4507;1.2845,1.3127,-.3131;2.2655,.6192,-.1932;-4.4264,.2342,-.8416;-5.2235,.7463,.6444;-6.1831,-1.5564,.9185;-5.391,-2.0636,-.5648;-3.133,-1.4843,.4566;-3.9091,-.9395,1.9385;-7.5341,.1362,-.3754;-6.7365,-.3749,-1.8681;-7.7915,-1.4981,-1.0003;-2.6739,1.0834,1.859;-.2679,2.1441,-1.474;.356,3.1976,-.1914; 1.6218685 0.1287430 0.1236314 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= 332 332 332 332 332 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790774143199 -528.790774143 1 5.183773815327e+02 -2.495902965017e+03 8.154427773540e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415349258 LenY= 1415237928 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 4.9977 248.08 0.0030 0.000 45 46 0.69935 -528.607110798 2 Singlet-A 5.1474 240.87 0.0035 0.000 43 46 0.14118 44 46 0.69015 3 Singlet-A 5.6974 217.61 0.0004 0.000 45 47 0.61024 45 48 0.28489 45 52 -0.10134 4 Singlet-A 6.0290 205.64 0.0016 0.000 43 46 0.68589 44 46 -0.13502 5 Singlet-A 6.1257 202.40 0.0830 0.000 44 47 0.56233 44 48 0.18195 45 50 0.18378 45 52 0.10923 45 53 0.17902 45 54 -0.12685 45 55 0.11380 6 Singlet-A 6.3008 196.78 0.0078 0.000 45 47 -0.27253 45 48 0.57396 45 49 0.24954 7 Singlet-A 6.4497 192.23 0.0017 0.000 43 47 0.30617 44 47 -0.25910 44 48 0.50356 44 49 0.19841 8 Singlet-A 6.5147 190.31 0.0081 0.000 43 47 0.58549 44 48 -0.27587 44 49 -0.17396 9 Singlet-A 6.5864 188.24 0.0012 0.000 44 49 -0.10895 44 50 0.39828 44 52 0.22827 44 53 0.34152 44 54 -0.21877 44 55 0.20193 10 Singlet-A 6.7928 182.52 0.0173 0.000 42 46 -0.16801 42 49 -0.10566 42 50 0.13999 43 47 0.11403 43 48 0.23449 44 49 0.14482 45 48 -0.17820 45 49 0.43080 45 50 -0.19399 45 53 0.19087 PT5008.600S Mon Oct 7 14:41:10 2024 -19.17499 -19.11195 -14.34338 -10.33120 -10.25426 -10.20437 -10.20092 -10.18452 -10.15910 -10.15883 -10.15013 -1.11781 -1.02793 -0.93851 -0.80357 -0.78971 -0.75246 -0.72119 -0.69047 -0.64406 -0.59381 -0.57906 -0.57293 -0.51816 -0.50242 -0.47384 -0.46286 -0.45706 -0.44678 -0.43834 -0.42037 -0.40812 -0.38993 -0.38178 -0.35205 -0.35091 -0.33459 -0.33229 -0.32839 -0.32663 -0.32089 -0.30385 -0.26911 -0.25850 -0.25302 -0.02921 0.00056 0.01153 0.01758 0.02520 0.02716 0.03086 0.03320 0.03876 0.04332 0.05082 0.05875 0.06410 0.06731 0.07012 0.07865 0.08333 0.09152 0.09350 0.10039 0.10234 0.11164 0.11367 0.12388 0.12553 0.13871 0.14276 0.15312 0.15968 0.16194 0.16368 0.17125 0.17915 0.18168 0.18697 0.19119 0.19831 0.19932 0.20260 0.20905 0.21306 0.21962 0.22723 0.23335 0.23737 0.24494 0.24761 0.24993 0.25648 0.26801 0.27024 0.27458 0.27898 0.28477 0.29297 0.29650 0.29858 0.30751 0.30906 0.31440 0.33068 0.34543 0.35258 0.36403 0.37633 0.38760 0.40116 0.40812 0.41398 0.42617 0.43574 0.45132 0.47769 0.48628 0.49359 0.51795 0.52691 0.53008 0.53791 0.54129 0.55878 0.57437 0.58113 0.58655 0.60423 0.60644 0.61607 0.63252 0.64357 0.64982 0.65363 0.66161 0.67088 0.67548 0.68604 0.68971 0.69187 0.69850 0.70314 0.71077 0.71842 0.73039 0.73754 0.75254 0.76210 0.77518 0.80067 0.82592 0.85672 0.86756 0.89475 0.90145 0.91259 0.92941 0.97376 0.98586 0.98787 1.02540 1.04356 1.05119 1.07129 1.08001 1.11833 1.12073 1.16681 1.17278 1.17708 1.18074 1.20511 1.23883 1.25934 1.26457 1.26597 1.27612 1.31877 1.33616 1.34627 1.37015 1.38023 1.39881 1.42617 1.46377 1.46964 1.48521 1.51947 1.54149 1.55464 1.56010 1.57093 1.58201 1.59015 1.60739 1.60978 1.62031 1.65105 1.67022 1.67543 1.68055 1.69369 1.69820 1.70969 1.73203 1.73340 1.74894 1.76387 1.77925 1.78558 1.80143 1.81759 1.83716 1.86233 1.87294 1.89601 1.91996 1.94311 1.95367 2.01572 2.02620 2.05013 2.07044 2.09132 2.12107 2.14687 2.15197 2.17314 2.20391 2.25691 2.28060 2.30775 2.33282 2.34869 2.35711 2.38416 2.40510 2.45874 2.46534 2.47543 2.50955 2.51728 2.53239 2.54461 2.57354 2.58294 2.59401 2.60310 2.63117 2.64833 2.66630 2.69179 2.70115 2.71020 2.72411 2.74382 2.76391 2.76562 2.77465 2.78395 2.80164 2.82154 2.84696 2.86799 2.87649 2.90403 2.91276 2.92942 2.94019 2.94799 2.95131 2.99192 3.01078 3.04492 3.06528 3.07976 3.17833 3.20978 3.22135 3.33583 3.35597 3.36458 3.44184 3.47427 3.59286 3.63059 3.79764 3.80460 3.81670 3.81900 3.85390 3.87014 3.87484 3.88461 3.96679 4.06996 4.10144 4.11807 4.21568 4.34613 4.81341 4.91525 5.03341 5.07562 5.21082 5.38515 5.68286 5.84233 11.95029 23.34813 23.81594 23.86768 23.87968 23.89252 23.91845 23.97909 24.87200 35.60757 49.90034 50.00691 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 0.477189 -0.147263 -0.479850 -0.318370 -0.012989 -0.243809 -0.355120 -0.587377 0.162914 -0.060515 1.956755 -2.547788 0.152495 0.148568 0.150265 0.148174 0.179598 0.171555 0.144679 0.144922 0.147358 0.325966 0.224217 0.218429 0.00000 -1.2903 1.1676 2.8736 3.3594 -62.8099 -79.6050 -86.4350 -5.5243 -8.7917 -2.2757 13.4734 -3.3217 -10.1517 -5.5243 -8.7917 -2.2757 270.6604 -18.8651 12.6489 91.1492 -44.3526 37.5937 74.7425 -6.4325 -3.7834 -3.2179 -7099.4152 -610.9619 -298.8768 -291.4276 -135.1716 -175.0232 -8.6089 -44.9038 6.0675 -1338.0778 -1300.1633 -157.4539 11.6670 -6.0132 -70.5406 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum iodocarb CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7907741 RMSD=4.063e-09 PG=C01 [X(C8H12I1N1O2)] 0 2.9386315875 1.3047576788 -1.2670099221 0 -1.9936113485 0.4995671675 0.7737546307 0 -2.0837762599 -0.8387410583 -1.073800736 0 -2.4871328728 -1.6673942261 1.0236990824 0 -4.4510693307 -2.9906956388 0.2179689229 0 -4.9195809698 -4.3710757734 -0.24915175 0 -2.9678068928 -2.9801818705 0.5894413274 0 -6.4030614172 -4.3941642519 -0.622340265 0 -2.1913161654 -0.6983801079 0.1402945923 0 -1.5693022883 1.6050745425 -0.0618688482 0 -0.1646247155 1.5077703309 -0.4389165886 0 1.002377178 1.4421204903 -0.7413917218 0 -4.6252795311 -2.2527899669 -0.5733497501 0 -5.040348846 -2.6744783557 1.0866702533 0 -4.7281284946 -5.1046551346 0.5431557441 0 -4.3184642544 -4.682449868 -1.1117129432 0 -2.3611146298 -3.2958168678 -0.2611401328 0 -2.7746496654 -3.6789810744 1.405390648 0 -7.0274516115 -4.1142775268 0.2324645591 0 -6.6144803217 -3.6896276147 -1.4333858781 0 -6.7159139362 -5.3888203202 -0.9534049204 0 -2.6693694858 -1.3794468255 1.9756102832 0 -2.2057774647 1.6648101163 -0.9467303033 0 -1.7405424401 2.4891600742 0.5525108517 Gaussian 16 7-Oct-2024 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:2.9386,1.3048,-1.267;-1.9936,.4996,.7738;-2.0838,-.8387,-1.0738;-2.4871,-1.6674,1.0237;-4.4511,-2.9907,.218;-4.9196,-4.3711,-.2492;-2.9678,-2.9802,.5894;-6.4031,-4.3942,-.6223;-2.1913,-.6984,.1403;-1.5693,1.6051,-.0619;-.1646,1.5078,-.4389;1.0024,1.4421,-.7414;-4.6253,-2.2528,-.5734;-5.0403,-2.6745,1.0867;-4.7281,-5.1047,.5432;-4.3185,-4.6825,-1.1117;-2.3611,-3.2958,-.2611;-2.7746,-3.679,1.4054;-7.0275,-4.1143,.2325;-6.6145,-3.6896,-1.4334;-6.7159,-5.3888,-.9534;-2.6694,-1.3794,1.9756;-2.2058,1.6648,-.9467;-1.7405,2.4892,.5525; oldchk=opt-b3lyp-pople.chk #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 CONF11 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 -0.0188886478 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.398155 0.000000 5.464110 2.283125 0.000000 6.596966 2.236461 2.291041 0.000000 8.675469 4.304641 3.450167 2.501474 0.000000 9.746929 5.773283 4.604261 3.853161 1.530736 0.000000 7.529484 3.618243 2.851956 1.463912 1.529107 2.539143 0.000000 10.961776 6.733568 5.612582 5.047694 2.546786 1.529875 3.907523 0.000000 5.684139 1.369466 1.226904 1.344210 3.219818 4.591709 2.451793 5.655018 0.000000 4.675898 1.449293 2.694610 3.567902 5.431758 6.853745 4.837830 7.724650 2.394509 0.000000 3.218253 2.415003 3.097150 4.197018 6.248304 7.563495 5.390461 8.589794 3.051240 1.457653 0.000000 2.011026 3.487122 3.851904 4.996129 7.092976 8.312950 6.090175 9.429577 3.944463 2.664928 1.207350 0.000000 8.387494 4.039287 2.951140 2.732201 1.095919 2.163066 2.151371 2.783593 2.974837 4.948103 5.835866 6.734324 0.000000 9.221619 4.410793 4.096204 2.745377 1.096305 2.162741 2.153165 2.781191 3.594103 5.628666 6.602371 7.536759 1.762320 0.000000 10.155613 6.240037 5.273061 4.131313 2.156695 1.096606 2.759395 2.160689 5.100292 7.440747 8.094084 8.794830 3.064359 2.509711 0.000000 9.409368 5.984416 4.446275 4.123629 2.155846 1.096498 2.759695 2.160588 4.686693 6.942120 7.485043 8.121506 2.507433 3.063651 1.756324 0.000000 7.089737 3.951077 2.602798 2.078089 2.165769 2.775261 1.091416 4.204065 2.633754 4.968442 5.284943 5.830246 2.512334 3.062834 3.085700 2.545082 0.000000 8.038716 4.297587 3.832840 2.067568 2.166585 2.795932 1.091514 4.217648 3.290095 5.614887 6.092298 6.715675 3.061742 2.498800 2.567504 3.118673 1.759304 0.000000 11.442779 6.849825 6.072511 5.218025 2.810764 2.177388 4.230168 1.094939 5.921576 7.911322 8.896998 9.813262 3.144027 2.598320 2.522749 3.077051 4.763216 4.433008 0.000000 10.781165 6.616136 5.365085 5.211688 2.809951 2.177031 4.230056 1.094927 5.566724 7.441018 8.342814 9.210332 2.600209 3.139921 3.076905 2.522074 4.429488 4.775255 1.768030 0.000000 11.752131 7.743147 6.494183 5.969970 3.500377 2.181419 4.714893 1.093993 6.608206 8.729090 9.526125 10.309157 3.788124 3.786433 2.504343 2.504353 4.881001 4.901125 1.768559 1.768594 0.000000 7.012076 2.330622 3.151855 1.011068 2.976555 4.354637 2.138430 5.456952 2.015135 3.777411 4.521030 5.368898 3.329491 2.844093 4.490834 4.812578 2.961511 2.371517 5.432378 5.702814 6.405367 0.000000 5.166930 2.088749 2.509741 3.881409 5.298263 6.654567 4.951410 7.377912 2.601250 1.091627 2.109228 3.222423 4.619631 5.567669 7.376156 6.691665 5.010188 5.866191 7.618195 6.952949 8.372280 4.245291 0.000000 5.158307 2.017789 3.719896 4.249278 6.122719 7.603406 5.605465 8.396399 3.245540 1.090134 2.104655 3.208439 5.663511 6.151196 8.160379 7.800469 5.874785 6.312111 8.465177 8.116432 9.438468 4.225405 1.773054 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:3.8813,-.5636,-.0079;-.9452,1.8057,.4727;-1.4822,.0342,-.8637;-2.5456,.3904,1.134;-4.7815,-.1173,.1338;-5.8446,-1.2011,-.0622;-3.5874,-.6207,.9454;-7.0454,-.7084,-.872;-1.6623,.6808,.1633;.1117,2.1673,-.4507;1.2845,1.3127,-.3131;2.2655,.6192,-.1932;-4.4264,.2342,-.8416;-5.2235,.7463,.6444;-6.1831,-1.5564,.9185;-5.391,-2.0636,-.5648;-3.133,-1.4843,.4566;-3.9091,-.9395,1.9385;-7.5341,.1362,-.3754;-6.7365,-.3749,-1.8681;-7.7915,-1.4981,-1.0003;-2.6739,1.0834,1.859;-.2679,2.1441,-1.474;.356,3.1976,-.1914; 1.6218685 0.1287430 0.1236314 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= 601 600 600 601 601 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.793951145234 -528.831753796538 -0.037802651304 -528.831683968843 0.000069827695 -528.832038133727 -0.000354164884 -528.832088457247 -0.000050323520 -528.832093362893 -0.000004905645 -528.832093611143 -0.000000248250 -528.832093636020 -0.000000024877 -528.832093638481 -0.000000002461 -528.832093638744 -0.000000000263 -528.832093638826 -0.000000000082 -528.832093638761 0.000000000064 -528.832093638830 -0.000000000069 -528.832093639 13 5.181915854268e+02 -2.495951608630e+03 8.156358975769e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414820234 LenY= 1414446302 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. PT4446.700S Mon Oct 7 14:59:44 2024 -19.17425 -19.11009 -14.34187 -10.32742 -10.25232 -10.20469 -10.19931 -10.18412 -10.15809 -10.15789 -10.14906 -1.11373 -1.02407 -0.93604 -0.80126 -0.78820 -0.74920 -0.71934 -0.68756 -0.64274 -0.59221 -0.57838 -0.57059 -0.51679 -0.50084 -0.47277 -0.46156 -0.45584 -0.44524 -0.43652 -0.41941 -0.40746 -0.38885 -0.38125 -0.35161 -0.35041 -0.33390 -0.33189 -0.32748 -0.32603 -0.32060 -0.30255 -0.26857 -0.25716 -0.25172 -0.02705 -0.00124 0.00981 0.01689 0.02399 0.02563 0.02873 0.03198 0.03733 0.04132 0.04897 0.05737 0.06236 0.06545 0.06838 0.07593 0.08173 0.08908 0.09194 0.09774 0.09987 0.10914 0.11054 0.12120 0.12262 0.13533 0.14018 0.14878 0.15572 0.15890 0.16090 0.16728 0.17423 0.17496 0.18298 0.18514 0.19146 0.19406 0.19608 0.20373 0.20636 0.21225 0.21952 0.22565 0.22941 0.23668 0.23792 0.24230 0.24518 0.25869 0.25938 0.26220 0.26950 0.27665 0.27914 0.28355 0.28558 0.29484 0.29632 0.30762 0.31122 0.31705 0.32892 0.33640 0.33827 0.34553 0.34778 0.35138 0.36042 0.36676 0.36897 0.37403 0.37620 0.38603 0.38952 0.40158 0.40686 0.41429 0.41656 0.42901 0.43641 0.44189 0.45075 0.45614 0.46262 0.46624 0.47848 0.49202 0.49319 0.50933 0.51847 0.52303 0.52534 0.53913 0.54340 0.55217 0.56081 0.56239 0.57315 0.58013 0.58942 0.59400 0.59850 0.60751 0.61517 0.62349 0.62441 0.63170 0.63836 0.64192 0.64379 0.64979 0.65496 0.66418 0.67004 0.67804 0.67959 0.68993 0.70431 0.70800 0.71771 0.72424 0.72797 0.74759 0.76253 0.76633 0.76944 0.77991 0.78787 0.80557 0.81817 0.83139 0.83879 0.85897 0.86289 0.87435 0.89084 0.90128 0.90305 0.92293 0.93246 0.94244 0.95075 0.95586 0.97483 0.98425 0.99979 1.00321 1.01367 1.02662 1.04784 1.05946 1.06411 1.07147 1.08359 1.08958 1.09953 1.10448 1.11056 1.12065 1.12695 1.13806 1.15681 1.16177 1.16657 1.17354 1.18130 1.18626 1.19143 1.19767 1.21011 1.21646 1.22270 1.23412 1.25020 1.25628 1.26743 1.26896 1.27513 1.29131 1.30395 1.31584 1.32098 1.33875 1.34215 1.35277 1.36239 1.36653 1.37696 1.38589 1.40034 1.41382 1.42469 1.42975 1.44082 1.45058 1.47346 1.47575 1.48471 1.49517 1.50889 1.51877 1.52271 1.52730 1.53706 1.54789 1.56059 1.57242 1.57806 1.58684 1.60513 1.61780 1.62905 1.64025 1.64535 1.66950 1.67206 1.69174 1.70753 1.73554 1.74990 1.76331 1.77213 1.80759 1.81942 1.84472 1.84722 1.87586 1.88262 1.89684 1.90665 1.91144 1.93873 1.94071 1.95485 1.96758 1.98159 2.00631 2.03067 2.04069 2.05180 2.10144 2.12208 2.14511 2.15279 2.17640 2.20494 2.24166 2.26318 2.28105 2.31193 2.32939 2.34476 2.35240 2.36211 2.37869 2.38889 2.42034 2.44135 2.47705 2.55562 2.64351 2.65793 2.66481 2.67199 2.68628 2.70892 2.71463 2.71726 2.72241 2.74682 2.78026 2.80397 2.82201 2.82914 2.85062 2.86034 2.86840 2.87925 2.89415 2.90962 2.92437 2.93952 2.94882 2.95766 2.96165 2.98627 2.99363 3.00979 3.01366 3.03763 3.06849 3.07555 3.08387 3.09787 3.10112 3.10619 3.12077 3.12879 3.14465 3.14785 3.16185 3.17036 3.17330 3.19905 3.21201 3.22737 3.24390 3.24767 3.25504 3.27990 3.28639 3.30158 3.31704 3.33744 3.35327 3.38838 3.39940 3.40075 3.46367 3.48007 3.53127 3.54209 3.56961 3.58346 3.59469 3.59741 3.61749 3.63997 3.66154 3.66790 3.67637 3.68205 3.71651 3.75310 3.77429 3.79794 3.80811 3.84989 3.86573 3.87333 3.89513 3.91505 3.92011 3.93864 3.94467 3.96856 3.99879 4.03039 4.04335 4.07937 4.10845 4.11772 4.13856 4.14210 4.15297 4.18117 4.19076 4.21699 4.22098 4.23826 4.27298 4.30920 4.31886 4.32050 4.35006 4.35426 4.36864 4.38003 4.38842 4.43481 4.45151 4.47678 4.48716 4.49208 4.51538 4.53593 4.54334 4.57633 4.59714 4.60986 4.62004 4.64366 4.65060 4.67904 4.71346 4.73547 4.77101 4.79458 4.81661 4.82965 4.85420 4.90807 4.97504 5.08023 5.09638 5.11901 5.15195 5.18959 5.24081 5.26863 5.29052 5.35335 5.37731 5.39272 5.42507 5.46217 5.46783 5.52234 5.55610 5.56315 5.58779 5.60003 5.66697 5.68614 5.73129 5.78052 5.79731 5.79938 5.83691 5.84608 5.88826 5.89822 5.96606 5.98378 6.05263 6.14290 6.27739 6.31884 6.43842 6.72166 6.97285 6.98629 6.98996 7.07674 7.10981 7.11911 7.15973 7.19930 7.25593 7.27223 7.29499 7.31506 7.32477 7.34174 7.35978 7.37157 7.39425 7.41146 7.42419 7.55144 7.60721 7.62522 7.66398 7.67104 7.69076 7.76946 7.81958 7.90258 8.03619 8.04426 8.08943 8.09474 8.12630 8.16640 8.19699 8.24500 8.29236 8.36963 8.39346 8.45247 8.54069 8.66528 10.38081 10.64554 10.81496 11.19230 11.35913 12.67482 14.39814 14.41161 14.44279 14.46798 14.54361 14.67184 14.80512 14.96694 15.08837 15.16691 23.87578 24.24032 24.37666 24.49413 24.54075 24.65999 25.17767 26.74483 36.16136 50.20855 50.46480 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 0.610252 -0.642964 -0.805365 -0.865953 -0.258217 -0.181409 0.067854 -0.555679 1.133233 -0.244183 -0.091862 -0.222033 0.160158 0.153438 0.156349 0.155007 0.170844 0.154097 0.157787 0.156735 0.147865 0.265099 0.195115 0.183834 -0.00000 -1.2258 1.1291 2.9426 3.3817 -62.2848 -79.2342 -86.1659 -5.8556 -8.8112 -2.1263 13.6102 -3.3392 -10.2710 -5.8556 -8.8112 -2.1263 276.2190 -18.7156 12.8157 91.2679 -45.5186 37.9790 74.6652 -6.4911 -3.3782 -3.3283 -7078.2202 -609.5008 -298.5160 -298.4808 -138.1761 -175.8963 -7.6932 -45.0202 6.3243 -1333.6832 -1298.2655 -157.0887 11.3434 -6.2670 -70.5756 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON18 APULGAR 2024-10-07T00:00:00.000 0 Single Point iodocarb CONF11 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8320936 RMSD=2.882e-09 Dipole=-0.227682,-0.2184246,1.292525 Quadrupole=5.9425207,-0.4021975,-5.5403232,3.9570137,-8.8939812,-4.4669096 PG=C01 [X(C8H12I1N1O2)] 0 2.9386315875 1.3047576788 -1.2670099221 0 -1.9936113485 0.4995671675 0.7737546307 0 -2.0837762599 -0.8387410583 -1.073800736 0 -2.4871328728 -1.6673942261 1.0236990824 0 -4.4510693307 -2.9906956388 0.2179689229 0 -4.9195809698 -4.3710757734 -0.24915175 0 -2.9678068928 -2.9801818705 0.5894413274 0 -6.4030614172 -4.3941642519 -0.622340265 0 -2.1913161654 -0.6983801079 0.1402945923 0 -1.5693022883 1.6050745425 -0.0618688482 0 -0.1646247155 1.5077703309 -0.4389165886 0 1.002377178 1.4421204903 -0.7413917218 0 -4.6252795311 -2.2527899669 -0.5733497501 0 -5.040348846 -2.6744783557 1.0866702533 0 -4.7281284946 -5.1046551346 0.5431557441 0 -4.3184642544 -4.682449868 -1.1117129432 0 -2.3611146298 -3.2958168678 -0.2611401328 0 -2.7746496654 -3.6789810744 1.405390648 0 -7.0274516115 -4.1142775268 0.2324645591 0 -6.6144803217 -3.6896276147 -1.4333858781 0 -6.7159139362 -5.3888203202 -0.9534049204 0 -2.6693694858 -1.3794468255 1.9756102832 0 -2.2057774647 1.6648101163 -0.9467303033 0 -1.7405424401 2.4891600742 0.5525108517