Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization iodocarb CONF10 water EM64L-G16RevC.01 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 66 C1[X(C8H12INO2)] C1[X(C8H12INO2)] RB3LYP Gen FOpt #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 268.99556999999993 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9429,.5208,.0749;-2.2982,1.4555,-.6546;-2.2481,.2475,1.251;-3.6852,-.2535,-.4411;-3.4492,-2.7193,-.1998;-4.0934,-3.9634,.3961;-4.2332,-1.461,.1409;-3.3485,-5.2392,.0368;-2.7092,.4481,.1423;-1.3293,2.3436,-.1139;-.0015,1.7485,-.0416;1.1122,1.2932,.0036;-2.4223,-2.6216,.1653;-3.3884,-2.8229,-1.2876;-5.1288,-4.0357,.0502;-4.1429,-3.8612,1.4843;-4.2965,-1.3343,1.2222;-5.2579,-1.5555,-.2188;-3.8262,-6.1167,.4743;-3.3168,-5.3874,-1.0442;-2.3182,-5.2122,.3955;-3.9252,-.0394,-1.3974;-1.3092,3.1958,-.793;-1.6333,2.7164,.8671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4601768/Gau-26694.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4601768/" chk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF10/opt-b #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 CONF10 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 1.9882 1.3486 1.4212 1.2174 1.4481 1.3361 1.0089 1.5225 1.5212 1.0942 1.0944 1.5205 1.094 1.0941 1.0905 1.0901 1.0906 1.0915 1.0913 1.4568 1.0899 1.0926 1.2041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 116.724 122.5988 117.8984 118.4384 111.7271 109.839 109.5819 109.5782 109.2475 106.7373 112.6983 109.309 109.3996 109.4783 109.6085 106.1338 113.8703 108.8814 107.1807 110.3728 109.805 106.4192 111.452 111.2343 111.3506 107.5062 107.5545 107.5398 123.0823 110.9028 126.0019 112.6434 105.3167 111.4166 109.4816 110.3895 107.3222 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 5 6 5 6 -1 -1 -2 -2 181.89 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.3691 179.2535 180.1576 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 -3.2656 175.4884 73.8111 -166.9195 -50.8774 -85.3639 38.2564 152.9922 82.6425 -153.7372 -39.0013 174.5303 -6.7601 6.5855 -174.705 178.416 56.4417 -59.3786 -59.764 178.2617 62.4414 57.191 -64.7833 179.3964 -178.045 59.1471 -57.8673 59.985 -62.823 -179.8374 -56.6263 -179.4343 63.5514 179.9508 -60.0874 59.8486 -58.1706 61.7912 -178.2727 57.8631 177.8249 -62.239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00371 0.00466 0.00491 0.00527 0.01429 0.02047 0.02462 0.03625 0.03686 0.04199 0.04648 0.04677 0.04908 0.04938 0.05323 0.05521 0.05560 0.05618 0.06276 0.07957 0.08282 0.08394 0.09724 0.10368 0.11292 0.12145 0.12232 0.13006 0.14572 0.15018 0.15974 0.16001 0.16033 0.16361 0.19519 0.21662 0.21895 0.21969 0.22293 0.22971 0.24904 0.25306 0.25744 0.30173 0.30315 0.30956 0.34320 0.34328 0.34349 0.34399 0.34538 0.34645 0.34672 0.34747 0.34787 0.34872 0.35453 0.36424 0.38480 0.42764 0.46199 0.53234 0.60493 0.89533 1.03640 -4.08668874e-09 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 3.80016 2.58807 2.73861 2.31866 2.76638 2.53953 1.91033 2.89252 2.88987 2.07077 2.07160 2.89109 2.07229 2.07207 2.06264 2.06259 2.06734 2.06910 2.06904 2.75484 2.06010 2.06284 2.28161 2.02857 2.12216 2.06816 2.04266 1.95759 1.91557 1.91528 1.90182 1.90368 1.86764 1.96546 1.90672 1.90527 1.91291 1.91288 1.85745 1.97791 1.88479 1.86975 1.92580 1.92719 1.87454 1.94441 1.93748 1.93701 1.88144 1.88147 1.87936 2.14706 1.93762 2.19819 1.95806 1.82151 1.91718 1.93050 1.93536 1.89730 3.14874 3.11529 3.12813 3.13016 0.05021 -3.11690 1.31186 -2.88053 -0.84920 -1.37492 0.76397 2.77831 1.42160 -2.72270 -0.70836 2.98344 -0.18458 0.18213 -2.98588 3.13988 1.01006 -1.01455 -1.02665 3.12671 1.10211 1.02106 -1.10876 -3.13336 3.12256 1.00658 -1.06303 0.99801 -1.11796 3.09562 -1.03517 3.13204 1.06243 3.13982 -1.04635 1.04309 -1.01704 1.07997 -3.11377 1.01538 3.11239 -1.08135 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 -0.00001 0.00005 0.00008 -0.00004 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00003 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00003 -0.00001 0.00005 0.00005 -0.00002 0.00004 0.00003 0.00002 0.00002 0.00003 -0.00001 -0.00017 -0.00016 -0.00018 -0.00011 -0.00010 -0.00012 0.00010 0.00010 0.00006 0.00005 -0.00011 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00011 -0.00012 -0.00011 -0.00002 -0.00003 0.00000 -0.00002 -0.00003 -0.00000 -0.00002 -0.00003 0.00000 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00005 -0.00004 0.00000 -0.00001 -0.00003 -0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00007 -0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 -0.00001 0.00004 0.00002 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00016 -0.00013 0.00008 -0.00002 0.00014 0.00014 -0.00013 -0.00013 -0.00013 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00003 0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00004 -0.00005 -0.00004 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00004 0.00005 -0.00004 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00007 0.00002 -0.00003 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00002 -0.00005 0.00002 0.00004 -0.00000 -0.00012 -0.00009 0.00007 0.00002 0.00017 0.00016 -0.00011 -0.00010 -0.00014 -0.00016 -0.00015 -0.00018 -0.00014 -0.00012 -0.00015 0.00011 0.00010 0.00009 0.00008 -0.00014 -0.00015 -0.00013 -0.00013 -0.00014 -0.00012 -0.00015 -0.00017 -0.00015 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 0.00002 0.00000 -0.00002 0.00004 -0.00007 -0.00006 -0.00007 -0.00005 -0.00005 -0.00005 -0.00007 -0.00007 -0.00007 3.80015 2.58811 2.73866 2.31862 2.76636 2.53955 1.91033 2.89253 2.88986 2.07077 2.07160 2.89108 2.07230 2.07207 2.06264 2.06259 2.06734 2.06910 2.06904 2.75482 2.06011 2.06284 2.28161 2.02850 2.12218 2.06813 2.04268 1.95761 1.91557 1.91528 1.90182 1.90368 1.86763 1.96549 1.90672 1.90526 1.91290 1.91288 1.85743 1.97795 1.88479 1.86976 1.92579 1.92717 1.87451 1.94442 1.93749 1.93701 1.88144 1.88146 1.87935 2.14704 1.93760 2.19823 1.95808 1.82148 1.91714 1.93052 1.93539 1.89730 3.14863 3.11520 3.12819 3.13018 0.05038 -3.11673 1.31175 -2.88063 -0.84933 -1.37508 0.76382 2.77813 1.42146 -2.72282 -0.70851 2.98354 -0.18448 0.18222 -2.98580 3.13974 1.00991 -1.01468 -1.02678 3.12657 1.10199 1.02091 -1.10893 -3.13351 3.12255 1.00655 -1.06301 0.99800 -1.11800 3.09563 -1.03517 3.13202 1.06247 3.13975 -1.04642 1.04303 -1.01709 1.07992 -3.11382 1.01530 3.11232 -1.08142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.000819 0.000196 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.909735e-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 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0958 1.0962 1.5299 1.0966 1.0965 1.0915 1.0915 1.094 1.0949 1.0949 1.4578 1.0902 1.0916 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 24 116.2284 121.5906 118.4967 117.0359 112.1618 109.7542 109.7374 108.9661 109.0728 107.0081 112.6128 109.2471 109.1637 109.6014 109.6001 106.4238 113.326 107.9904 107.1288 110.3404 110.4197 107.4032 111.4065 111.0095 110.9823 107.7988 107.8004 107.6793 123.0175 111.0175 125.9471 112.1888 104.3647 109.8465 110.6095 110.8877 108.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 5 6 5 -1 -1 -2 180.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4928 179.2286 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 2.8766 -178.5849 75.1643 -165.0424 -48.6554 -78.7769 43.7721 159.1854 81.4516 -155.9993 -40.586 170.9383 -10.5754 10.4354 -171.0784 179.9018 57.8719 -58.1292 -58.8228 179.1473 63.1461 58.5026 -63.5273 -179.5284 178.9093 57.6729 -60.9071 57.182 -64.0543 177.3657 -59.3108 179.4528 60.8728 179.8985 -59.9516 59.7649 -58.2722 61.8778 -178.4058 58.1767 178.3267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0188697325 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:2.9429,.5208,.0749;-2.2982,1.4555,-.6546;-2.2481,.2475,1.251;-3.6852,-.2535,-.4411;-3.4492,-2.7193,-.1998;-4.0934,-3.9634,.3961;-4.2332,-1.461,.1409;-3.3485,-5.2392,.0368;-2.7092,.4481,.1423;-1.3293,2.3436,-.1139;-.0015,1.7485,-.0416;1.1123,1.2932,.0036;-2.4223,-2.6216,.1653;-3.3884,-2.8229,-1.2876;-5.1288,-4.0357,.0502;-4.143,-3.8612,1.4843;-4.2965,-1.3343,1.2221;-5.2579,-1.5555,-.2188;-3.8262,-6.1167,.4743;-3.3168,-5.3874,-1.0442;-2.3182,-5.2122,.3955;-3.9252,-.0394,-1.3974;-1.3092,3.1958,-.793;-1.6333,2.7164,.8671; 0.000000 5.373559 0.000000 5.329550 2.256810 0.000000 6.693031 2.211295 2.275858 0.000000 7.171615 4.354327 3.514145 2.488742 0.000000 8.349907 5.804426 4.676298 3.825057 1.522536 0.000000 7.444940 3.589236 2.844586 1.448127 1.521162 2.519280 0.000000 8.530035 6.811822 5.726229 5.019901 2.533081 1.520460 3.881843 0.000000 5.652939 1.348629 1.217394 1.336124 3.270627 4.630566 2.442772 5.724175 0.000000 4.648630 1.421244 2.664746 3.521669 5.489442 6.904998 4.792930 7.848554 2.358520 0.000000 3.192218 2.395122 2.995199 4.211541 5.645597 7.040011 5.314238 7.748412 3.009400 1.456843 0.000000 1.988173 3.477229 3.733819 5.060168 6.078490 7.408449 6.014790 7.910286 3.916232 2.660524 1.204093 0.000000 6.218395 4.160612 3.072619 2.751461 1.094223 2.155515 2.150994 2.779627 3.083218 5.091784 5.000152 5.276862 0.000000 7.288470 4.460285 4.143935 2.721488 1.094352 2.152343 2.146874 2.755732 3.633974 5.684237 5.824232 6.234224 1.756312 0.000000 9.268978 6.217881 5.299640 4.078046 2.148610 1.094010 2.727560 2.148948 5.095845 7.426884 7.730122 8.206697 3.055774 2.507842 0.000000 8.449699 6.020425 4.530623 4.114916 2.149798 1.094052 2.752093 2.150637 4.735725 6.997921 7.137887 7.508502 2.497365 3.054590 1.749000 0.000000 7.560776 3.911263 2.588165 2.075644 2.158250 2.763299 1.090486 4.189565 2.619614 4.910793 5.435756 6.135350 2.507296 3.056038 3.060072 2.545151 0.000000 8.464592 4.244458 3.803911 2.053780 2.150804 2.744453 1.090110 4.157031 3.261992 5.536027 6.211060 6.981611 3.053591 2.498729 2.498087 3.075695 1.746291 0.000000 9.488722 7.806846 6.602755 5.935870 3.484099 2.171195 4.685315 1.090597 6.667417 8.840632 8.761041 8.917170 3.779102 3.760896 2.491385 2.491479 4.863310 4.830558 0.000000 8.679981 6.929229 6.177521 5.182279 2.801666 2.169197 4.202470 1.091532 5.985822 8.036393 7.932042 8.083579 3.148373 2.576957 2.511570 3.066720 4.745909 4.374066 1.759835 0.000000 7.787740 6.749923 5.526774 5.211263 2.801496 2.170492 4.219429 1.091330 5.679469 7.637259 7.349146 7.364898 2.602866 3.112318 3.066404 2.518011 4.431172 4.731865 1.760216 1.760805 0.000000 7.046376 2.330941 3.147841 1.008896 2.973625 4.317757 2.117114 5.424764 2.021628 3.750265 4.519937 5.395762 3.371732 2.836971 4.417549 4.791458 2.945615 2.337481 6.359744 5.394071 5.705690 0.000000 5.097946 2.006500 3.708364 4.203190 6.318192 7.773056 5.577400 8.717673 3.222509 1.089854 2.090266 3.180881 6.000005 6.386951 8.221619 7.938386 5.788449 6.204563 9.729523 8.818433 8.551337 4.204180 0.000000 5.137057 2.085112 2.573136 3.839563 5.829460 7.134029 4.973680 8.180732 2.613063 1.092584 2.103626 3.210766 5.441504 6.197385 7.647044 7.067182 4.860745 5.706675 9.109714 8.494633 7.972125 4.239713 1.758011 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:3.3275,-.8586,-.0137;-.9,2.4053,-.6049;-1.4136,1.2233,1.2477;-2.9166,1.5138,-.4364;-3.838,-.7942,-.302;-4.9823,-1.6306,.2539;-3.9586,.6665,.1053;-4.9044,-3.0882,-.172;-1.7289,1.6631,.1572;.367,2.7253,-.0462;1.274,1.5854,-.0237;2.055,.6689,-.0183;-2.8815,-1.1945,.0475;-3.829,-.8646,-1.394;-5.9348,-1.2048,-.0752;-4.9819,-1.5668,1.3461;-3.9592,.7587,1.1919;-4.9117,1.0683,-.2386;-5.7322,-3.6682,.2376;-4.9417,-3.185,-1.2586;-3.9772,-3.5525,.168;-3.0296,1.8574,-1.3782;.7771,3.5035,-.6896;.2656,3.1508,.955; 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0.000000 5.384834 0.000000 5.426650 2.283075 0.000000 6.608044 2.236473 2.290717 0.000000 6.775856 4.317202 3.434565 2.500899 0.000000 7.886453 5.782486 4.587252 3.852693 1.530656 0.000000 7.283433 3.620475 2.849743 1.463906 1.529252 2.539192 0.000000 7.854243 6.748007 5.590251 5.046755 2.546430 1.529897 3.907421 0.000000 5.657294 1.369545 1.226983 1.343863 3.216894 4.587448 2.451551 5.649848 0.000000 4.675776 1.449210 2.692917 3.568521 5.399949 6.823016 4.833756 7.677417 2.393783 0.000000 3.218025 2.412701 3.083285 4.212974 5.457448 6.844660 5.292267 7.431740 3.044397 1.457799 0.000000 2.010956 3.481950 3.830976 5.016714 5.797533 7.102765 5.929579 7.450891 3.932535 2.665100 1.207376 0.000000 5.804034 4.052459 2.928043 2.728998 1.095806 2.162754 2.151436 2.783272 2.968692 4.901206 4.735052 4.940398 0.000000 6.795198 4.431010 4.082036 2.746906 1.096242 2.162865 2.153130 2.780688 3.593936 5.592718 5.597826 5.887306 1.762185 0.000000 8.827528 6.248852 5.260949 4.132786 2.156872 1.096611 2.759378 2.160739 5.098312 7.420798 7.591356 7.943671 3.064263 2.510461 0.000000 8.088271 5.987084 4.429292 4.121831 2.155713 1.096491 2.760060 2.160633 4.680401 6.915784 6.979960 7.269547 2.506651 3.063661 1.756358 0.000000 7.519108 3.949257 2.608223 2.078801 2.165732 2.772323 1.091502 4.202151 2.635697 4.976579 5.481645 6.145124 2.514484 3.062706 3.080858 2.542221 0.000000 8.274460 4.296216 3.834688 2.067732 2.166710 2.798785 1.091474 4.219299 3.290497 5.619341 6.203374 6.892245 3.061662 2.496622 2.570675 3.123606 1.759359 0.000000 8.807269 7.755514 6.472010 5.969328 3.500162 2.181542 4.715022 1.093987 6.602644 8.684291 8.457649 8.467901 3.787480 3.786409 2.504886 2.504211 4.878219 4.904186 0.000000 7.905812 6.869886 6.051642 5.218390 2.810690 2.177284 4.229920 1.094919 5.918608 7.861917 7.580879 7.563232 3.144581 2.598096 2.522335 3.076983 4.761341 4.432812 1.768601 0.000000 7.063734 6.629816 5.338383 5.208587 2.808815 2.176918 4.229519 1.094887 5.559064 7.382593 6.962998 6.845490 2.599030 3.138096 3.076849 2.522347 4.428915 4.776278 1.768593 1.767982 0.000000 6.856333 2.333660 3.151743 1.010905 2.983581 4.361430 2.139408 5.465344 2.015670 3.776329 4.455348 5.264145 3.334427 2.855430 4.498687 4.816400 2.960708 2.368996 6.413786 5.443112 5.709118 0.000000 5.163546 2.018061 3.720496 4.246522 6.256940 7.722172 5.622320 8.589836 3.246058 1.090159 2.105336 3.209680 5.840886 6.333255 8.247520 7.876506 5.842693 6.292802 9.615524 8.694651 8.339867 4.240198 0.000000 5.170569 2.089494 2.515204 3.871303 5.702847 7.013442 5.000461 7.955751 2.603466 1.091609 2.109867 3.224620 5.187377 6.081318 7.625900 6.936542 4.905587 5.807811 8.900135 8.277379 7.641429 4.280211 1.772972 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:3.1938,-.8438,-.0233;-.9624,2.5344,-.5799;-1.574,1.3865,1.2964;-2.9557,1.5219,-.5256;-3.5755,-.8919,-.3157;-4.6216,-1.8701,.2244;-3.9521,.5647,-.0417;-4.2562,-3.3309,-.0464;-1.8232,1.7643,.156;.3128,2.8384,.038;1.2176,1.6954,.0243;1.9743,.755,-.0024;-2.6022,-1.1004,.1424;-3.4585,-1.0344,-1.3963;-5.5949,-1.6445,-.2276;-4.7373,-1.7139,1.3035;-4.0835,.7275,1.0296;-4.8976,.8115,-.5278;-5.0153,-4.0122,.3489;-4.1639,-3.5197,-1.121;-3.2997,-3.5886,.4199;-2.9667,1.7763,-1.5039;.7163,3.6544,-.5618;.1548,3.1976,1.0566; 0.6835995 0.1955775 0.1566654 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 -6.12415296e-01 1.49966575e-01 -1.25476971e+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 0.008062020 -0.003735722 0.000499650 -0.004723516 0.005345488 -0.012302442 0.005516034 -0.003193693 0.015884255 -0.004606846 -0.000360970 -0.004153146 0.002048283 -0.000590032 -0.001042236 -0.001614283 -0.000630074 0.001487604 -0.004920495 -0.003745450 0.003161058 0.001022970 -0.003231568 -0.000359538 -0.005914528 -0.003501131 -0.004329009 0.010798581 0.009560084 0.003783051 -0.002756338 0.002518788 0.000323659 -0.001744099 0.000989474 -0.000581434 0.001121975 0.000716248 0.000639744 -0.000185233 0.000150827 -0.001504602 -0.001740305 0.000083302 -0.000812023 0.000122251 0.000435347 0.001768280 0.001241363 0.000884441 0.000994146 -0.001441487 -0.000193895 -0.000998515 -0.001073168 -0.001926622 0.001050783 0.000051237 0.000040823 -0.002385611 0.002283961 0.000457044 0.000869655 0.001152096 0.001860204 -0.001143454 -0.000952489 0.000093715 -0.001429302 -0.001747983 -0.002026628 0.000579428 0.015884255 0.003805556 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -528.790835700864 -528.790839268540 -0.000003567676 -528.790839286722 -0.000000018182 -528.790839300734 -0.000000014012 -528.790839303318 -0.000000002584 -528.790839303618 -0.000000000300 -528.790839303638 -0.000000000020 -528.790839303652 -0.000000000014 -528.790839304 8 5.183783889738e+02 -2.509751644468e+03 8.223779882335e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8346.100S 2022-12-15T12:27:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O O N C C C C C C C C H H H H H H H H H H H H 0.476055 -0.128613 -0.485119 -0.343891 -0.025571 -0.235624 -0.338443 -0.594135 0.200225 -0.010759 1.882828 -2.540884 0.152606 0.147168 0.148667 0.147384 0.177632 0.168191 0.145880 0.143758 0.143878 0.331461 0.214207 0.223099 -0.00000 -19.17489 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11777 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64399 -0.59372 -0.57890 -0.57299 -0.51814 -0.50360 -0.47287 -0.45976 -0.45521 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02275 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07120 0.07801 0.08237 0.09297 0.09460 0.09745 0.11044 0.11116 0.11460 0.11909 0.13164 0.14139 0.14803 0.15177 0.15481 0.15831 0.16495 0.17078 0.17938 0.18349 0.18389 0.19293 0.19495 0.19741 0.20194 0.20997 0.21484 0.22006 0.22548 0.23568 0.23592 0.24249 0.24907 0.25203 0.25430 0.26508 0.26855 0.27378 0.28130 0.28534 0.28851 0.29233 0.30273 0.30928 0.31334 0.31486 0.32852 0.34092 0.34927 0.36200 0.36980 0.39522 0.39959 0.40863 0.41855 0.42702 0.43923 0.45000 0.47609 0.48819 0.49294 0.52260 0.52419 0.52898 0.53749 0.54359 0.56147 0.56672 0.57701 0.59140 0.59801 0.61076 0.61820 0.63428 0.64005 0.64627 0.65872 0.66253 0.66686 0.67128 0.68093 0.68979 0.69277 0.69711 0.71319 0.71611 0.72087 0.73139 0.73978 0.75263 0.76246 0.77540 0.80386 0.82528 0.85864 0.87594 0.87866 0.89890 0.91171 0.92983 0.97089 0.97880 0.99023 1.03278 1.03736 1.04801 1.08049 1.09366 1.11389 1.11883 1.14436 1.16066 1.17606 1.19264 1.21734 1.23954 1.26270 1.26502 1.27774 1.28170 1.30527 1.33425 1.34070 1.37572 1.38997 1.40299 1.41489 1.46432 1.47082 1.48407 1.51948 1.54246 1.55282 1.56129 1.57207 1.58172 1.59720 1.60344 1.60841 1.61645 1.65205 1.66695 1.67665 1.68204 1.69423 1.70246 1.71251 1.72779 1.73351 1.74987 1.76552 1.77381 1.78729 1.80415 1.81551 1.83726 1.86451 1.87449 1.90184 1.91365 1.94370 1.95704 2.01698 2.02643 2.04899 2.07144 2.09284 2.11882 2.14881 2.15225 2.17406 2.20297 2.25563 2.28106 2.30429 2.33593 2.34978 2.35687 2.38433 2.40283 2.45821 2.46579 2.47816 2.51138 2.51836 2.53558 2.54505 2.56888 2.58188 2.59473 2.60747 2.63368 2.64852 2.67507 2.68870 2.70616 2.70732 2.71615 2.74452 2.76237 2.76818 2.77954 2.78253 2.79509 2.83055 2.84650 2.86764 2.87956 2.90680 2.91553 2.92662 2.93855 2.94875 2.94974 2.98781 3.01001 3.05203 3.06819 3.07694 3.17831 3.21061 3.22192 3.33986 3.35453 3.36531 3.44012 3.47712 3.59173 3.63236 3.79793 3.80863 3.81668 3.81909 3.85449 3.86877 3.87492 3.88661 3.96086 4.06875 4.10203 4.11583 4.21621 4.34674 4.81466 4.91531 5.03112 5.07250 5.21254 5.38430 5.68405 5.84280 11.96519 23.34875 23.81508 23.86589 23.88082 23.89303 23.92005 23.97926 24.87200 35.60790 49.90054 50.00730 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 0.474444 -0.153898 -0.480081 -0.320319 -0.035395 -0.240572 -0.342828 -0.589777 0.198996 -0.108731 1.866906 -2.425949 0.153912 0.148390 0.149865 0.147978 0.179300 0.171741 0.147119 0.144663 0.144838 0.326809 0.217698 0.224891 -0.00000 -4.18498855e-01 -1.82380208e-01 -1.32606992e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0637 -0.4636 -3.3705 3.5647 -66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438 11.9132 0.1794 -12.0926 -3.7648 8.0634 -3.3438 171.3325 -17.4302 -14.5893 92.8565 -37.6256 -23.5035 65.6908 -17.5516 -1.3117 10.4113 -4450.4341 -1723.0331 -239.0366 -357.7015 66.7867 -227.9640 0.6525 26.7503 -16.3851 -1074.2234 -835.1034 -340.5580 -33.5981 4.0772 -79.2329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -528.7908393 4.953E-9 6.877E-6 9.9496243,-0.5715061,-9.3781182,1.2390254,5.8638009,-0.2192828 C01 [X(C8H12I1N1O2)] -0.3584498 -0.356827 -1.3080724 0.000000157 -0.000000523 -0.000002447 -0.000011028 0.000014786 -0.000009625 -0.000003427 0.000006543 -0.000019244 -0.000005775 -0.000006324 -0.000004854 -0.000006882 0.000000942 0.000003154 0.000006032 -0.000003792 -0.000002882 0.000008185 0.000009002 -0.000008316 -0.000004024 0.000002850 0.000000017 0.000009902 -0.000011183 0.000037715 0.000013100 -0.000010721 0.000002988 -0.000002594 0.000005866 -0.000001251 -0.000000080 0.000001236 -0.000000071 0.000001015 0.000000048 -0.000000450 0.000001924 0.000000118 -0.000000910 -0.000001054 -0.000000140 0.000001201 0.000000718 -0.000000749 0.000000878 -0.000000903 -0.000002187 0.000002652 -0.000003133 -0.000001436 0.000003299 0.000001943 -0.000002076 -0.000000339 0.000000716 -0.000000673 -0.000001328 0.000002085 -0.000000716 -0.000001500 -0.000000661 -0.000002938 0.000000708 -0.000001706 0.000001214 -0.000000577 -0.000004509 0.000000851 0.000001182 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:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization iodocarb CONF10 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:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; Optimization iodocarb CONF10 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5830.0000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF10/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 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0958 1.0962 1.5299 1.0966 1.0965 1.0915 1.0915 1.094 1.0949 1.0949 1.4578 1.0902 1.0916 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 24 116.2284 121.5906 118.4967 117.0359 112.1618 109.7542 109.7374 108.9661 109.0728 107.0081 112.6128 109.2471 109.1637 109.6014 109.6001 106.4238 113.326 107.9904 107.1288 110.3404 110.4197 107.4032 111.4065 111.0095 110.9823 107.7988 107.8004 107.6793 123.0175 111.0175 125.9471 112.1888 104.3647 109.8465 110.6095 110.8877 108.7075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A38 A39 A40 A41 10 1 10 1 11 12 11 12 12 11 12 11 5 6 5 6 -1 -1 -2 -2 180.4096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.4928 179.2286 179.3451 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 2.8766 -178.5849 75.1643 -165.0424 -48.6554 -78.7769 43.7721 159.1854 81.4516 -155.9993 -40.586 170.9383 -10.5754 10.4354 -171.0784 179.9018 57.8719 -58.1292 -58.8228 179.1473 63.1461 58.5026 -63.5273 -179.5284 178.9093 57.6729 -60.9071 57.182 -64.0543 177.3657 -59.3108 179.4528 60.8728 179.8985 -59.9516 59.7649 -58.2722 61.8778 -178.4058 58.1767 178.3267 -61.9569 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00148 0.00189 0.00266 0.00311 0.00377 0.00523 0.01102 0.01809 0.02938 0.03355 0.03697 0.03776 0.03783 0.03886 0.04291 0.04481 0.04521 0.04709 0.06895 0.07168 0.07223 0.07697 0.08038 0.08503 0.08675 0.09827 0.11141 0.11237 0.11988 0.12194 0.12648 0.13638 0.13952 0.15716 0.16412 0.18347 0.18784 0.19074 0.19706 0.20407 0.22083 0.23368 0.24795 0.27499 0.28595 0.29418 0.30508 0.31750 0.32046 0.32334 0.32810 0.32935 0.33040 0.33388 0.33506 0.33548 0.33676 0.34021 0.34055 0.35597 0.37545 0.44738 0.46365 0.51137 0.75788 1.04170 Angle between quadratic step and forces= 75.10 degrees. 1 2 0.00034161 0.00000008 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.80016 2.58807 2.73861 2.31866 2.76638 2.53953 1.91033 2.89252 2.88987 2.07077 2.07160 2.89109 2.07229 2.07207 2.06264 2.06259 2.06734 2.06910 2.06904 2.75484 2.06010 2.06284 2.28161 2.02857 2.12216 2.06816 2.04266 1.95759 1.91557 1.91528 1.90182 1.90368 1.86764 1.96546 1.90672 1.90527 1.91291 1.91288 1.85745 1.97791 1.88479 1.86975 1.92580 1.92719 1.87454 1.94441 1.93748 1.93701 1.88144 1.88147 1.87936 2.14706 1.93762 2.19819 1.95806 1.82151 1.91718 1.93050 1.93536 1.89730 3.14874 3.11529 3.12813 3.13016 0.05021 -3.11690 1.31186 -2.88053 -0.84920 -1.37492 0.76397 2.77831 1.42160 -2.72270 -0.70836 2.98344 -0.18458 0.18213 -2.98588 3.13988 1.01006 -1.01455 -1.02665 3.12671 1.10211 1.02106 -1.10876 -3.13336 3.12256 1.00658 -1.06303 0.99801 -1.11796 3.09562 -1.03517 3.13204 1.06243 3.13982 -1.04635 1.04309 -1.01704 1.07997 -3.11377 1.01538 3.11239 -1.08135 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 0.00002 -0.00004 -0.00004 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00008 0.00003 0.00000 0.00056 0.00054 -0.00042 -0.00041 -0.00045 -0.00041 -0.00042 -0.00044 -0.00029 -0.00029 -0.00032 0.00028 0.00027 0.00016 0.00014 -0.00021 -0.00023 -0.00020 -0.00021 -0.00023 -0.00020 -0.00024 -0.00025 -0.00023 -0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00007 -0.00013 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00013 -0.00012 -0.00013 0.00001 0.00007 0.00002 -0.00004 -0.00004 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00006 0.00003 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00004 0.00003 -0.00002 -0.00003 0.00001 0.00003 -0.00002 -0.00004 -0.00008 0.00003 0.00000 0.00056 0.00054 -0.00042 -0.00041 -0.00045 -0.00041 -0.00042 -0.00044 -0.00029 -0.00029 -0.00032 0.00028 0.00027 0.00016 0.00014 -0.00021 -0.00023 -0.00020 -0.00021 -0.00023 -0.00020 -0.00024 -0.00025 -0.00023 -0.00000 -0.00001 0.00005 -0.00001 -0.00001 0.00005 0.00002 0.00001 0.00007 -0.00013 -0.00012 -0.00012 -0.00011 -0.00011 -0.00011 -0.00013 -0.00012 -0.00013 3.80016 2.58813 2.73863 2.31862 2.76634 2.53955 1.91033 2.89253 2.88986 2.07078 2.07160 2.89108 2.07230 2.07207 2.06265 2.06260 2.06734 2.06910 2.06904 2.75482 2.06011 2.06285 2.28161 2.02851 2.12218 2.06815 2.04268 1.95761 1.91557 1.91528 1.90181 1.90369 1.86762 1.96548 1.90672 1.90525 1.91291 1.91288 1.85743 1.97793 1.88479 1.86978 1.92579 1.92718 1.87450 1.94442 1.93749 1.93702 1.88144 1.88146 1.87935 2.14705 1.93758 2.19824 1.95810 1.82148 1.91715 1.93051 1.93538 1.89729 3.14870 3.11520 3.12815 3.13016 0.05076 -3.11636 1.31145 -2.88094 -0.84965 -1.37533 0.76355 2.77787 1.42131 -2.72299 -0.70868 2.98372 -0.18431 0.18229 -2.98574 3.13967 1.00983 -1.01475 -1.02687 3.12648 1.10190 1.02083 -1.10901 -3.13359 3.12255 1.00657 -1.06298 0.99801 -1.11797 3.09566 -1.03515 3.13205 1.06250 3.13969 -1.04647 1.04297 -1.01715 1.07987 -3.11388 1.01525 3.11226 -1.08148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001402 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.478311e-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 1.4492 1.227 1.4639 1.3439 1.0109 1.5307 1.5293 1.0958 1.0962 1.5299 1.0966 1.0965 1.0915 1.0915 1.094 1.0949 1.0949 1.4578 1.0902 1.0916 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 24 116.2284 121.5906 118.4967 117.0359 112.1618 109.7542 109.7374 108.9661 109.0728 107.0081 112.6128 109.2471 109.1637 109.6014 109.6001 106.4238 113.326 107.9904 107.1288 110.3404 110.4197 107.4032 111.4065 111.0095 110.9823 107.7988 107.8004 107.6793 123.0175 111.0175 125.9471 112.1888 104.3647 109.8465 110.6095 110.8877 108.7075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A38 A39 A40 10 1 10 11 12 11 12 11 12 5 6 5 -1 -1 -2 180.4096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.4928 179.2286 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 2.8766 -178.5849 75.1643 -165.0424 -48.6554 -78.7769 43.7721 159.1854 81.4516 -155.9993 -40.586 170.9383 -10.5754 10.4354 -171.0784 179.9018 57.8719 -58.1292 -58.8228 179.1473 63.1461 58.5026 -63.5273 -179.5284 178.9093 57.6729 -60.9071 57.182 -64.0543 177.3657 -59.3108 179.4528 60.8728 179.8985 -59.9516 59.7649 -58.2722 61.8778 -178.4058 58.1767 178.3267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0190940944 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384834 0.000000 5.426650 2.283075 0.000000 6.608044 2.236473 2.290717 0.000000 6.775856 4.317202 3.434565 2.500899 0.000000 7.886453 5.782486 4.587252 3.852693 1.530656 0.000000 7.283433 3.620475 2.849743 1.463906 1.529252 2.539192 0.000000 7.854243 6.748007 5.590251 5.046755 2.546430 1.529897 3.907421 0.000000 5.657294 1.369545 1.226983 1.343863 3.216894 4.587448 2.451551 5.649848 0.000000 4.675776 1.449210 2.692917 3.568521 5.399949 6.823016 4.833756 7.677417 2.393783 0.000000 3.218025 2.412701 3.083285 4.212974 5.457448 6.844660 5.292267 7.431740 3.044397 1.457799 0.000000 2.010956 3.481950 3.830976 5.016714 5.797533 7.102765 5.929579 7.450891 3.932535 2.665100 1.207376 0.000000 5.804034 4.052459 2.928043 2.728998 1.095806 2.162754 2.151436 2.783272 2.968692 4.901206 4.735052 4.940398 0.000000 6.795198 4.431010 4.082036 2.746906 1.096242 2.162865 2.153130 2.780688 3.593936 5.592718 5.597826 5.887306 1.762185 0.000000 8.827528 6.248852 5.260949 4.132786 2.156872 1.096611 2.759378 2.160739 5.098312 7.420798 7.591356 7.943671 3.064263 2.510461 0.000000 8.088271 5.987084 4.429292 4.121831 2.155713 1.096491 2.760060 2.160633 4.680401 6.915784 6.979960 7.269547 2.506651 3.063661 1.756358 0.000000 7.519108 3.949257 2.608223 2.078801 2.165732 2.772323 1.091502 4.202151 2.635697 4.976579 5.481645 6.145124 2.514484 3.062706 3.080858 2.542221 0.000000 8.274460 4.296216 3.834688 2.067732 2.166710 2.798785 1.091474 4.219299 3.290497 5.619341 6.203374 6.892245 3.061662 2.496622 2.570675 3.123606 1.759359 0.000000 8.807269 7.755514 6.472010 5.969328 3.500162 2.181542 4.715022 1.093987 6.602644 8.684291 8.457649 8.467901 3.787480 3.786409 2.504886 2.504211 4.878219 4.904186 0.000000 7.905812 6.869886 6.051642 5.218390 2.810690 2.177284 4.229920 1.094919 5.918608 7.861917 7.580879 7.563232 3.144581 2.598096 2.522335 3.076983 4.761341 4.432812 1.768601 0.000000 7.063734 6.629816 5.338383 5.208587 2.808815 2.176918 4.229519 1.094887 5.559064 7.382593 6.962998 6.845490 2.599030 3.138096 3.076849 2.522347 4.428915 4.776278 1.768593 1.767982 0.000000 6.856333 2.333660 3.151743 1.010905 2.983581 4.361430 2.139408 5.465344 2.015670 3.776329 4.455348 5.264145 3.334427 2.855430 4.498687 4.816400 2.960708 2.368996 6.413786 5.443112 5.709118 0.000000 5.163546 2.018061 3.720496 4.246522 6.256940 7.722172 5.622320 8.589836 3.246058 1.090159 2.105336 3.209680 5.840886 6.333255 8.247520 7.876506 5.842693 6.292802 9.615524 8.694651 8.339867 4.240198 0.000000 5.170569 2.089494 2.515204 3.871303 5.702847 7.013442 5.000461 7.955751 2.603466 1.091609 2.109867 3.224620 5.187377 6.081318 7.625900 6.936542 4.905587 5.807811 8.900135 8.277379 7.641429 4.280211 1.772972 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:3.1938,-.8438,-.0233;-.9624,2.5344,-.5799;-1.574,1.3865,1.2964;-2.9557,1.5219,-.5256;-3.5755,-.8919,-.3157;-4.6216,-1.8701,.2244;-3.9521,.5647,-.0417;-4.2562,-3.3309,-.0464;-1.8232,1.7643,.156;.3128,2.8384,.038;1.2176,1.6954,.0243;1.9743,.755,-.0024;-2.6022,-1.1004,.1424;-3.4585,-1.0344,-1.3963;-5.5949,-1.6445,-.2276;-4.7373,-1.7139,1.3035;-4.0835,.7275,1.0296;-4.8976,.8115,-.5278;-5.0153,-4.0122,.3489;-4.1639,-3.5197,-1.121;-3.2997,-3.5886,.4199;-2.9667,1.7763,-1.5039;.7163,3.6544,-.5618;.1548,3.1976,1.0566; 0.6835995 0.1955775 0.1566654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790839303608 -528.790839303652 -0.000000000043 -528.790839303645 0.000000000007 -528.790839304 3 5.183783882286e+02 -2.509751645001e+03 8.223779895122e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. Defaulting to unpruned grid for atomic number 53. 7412 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=1370824751. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 52003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.66D-14 1.33D-09 XBig12= 1.11D+02 3.47D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.66D-14 1.33D-09 XBig12= 1.17D+01 6.57D-01. 72 vectors produced by pass 2 Test12= 1.66D-14 1.33D-09 XBig12= 1.62D-01 6.53D-02. 72 vectors produced by pass 3 Test12= 1.66D-14 1.33D-09 XBig12= 5.65D-04 3.86D-03. 72 vectors produced by pass 4 Test12= 1.66D-14 1.33D-09 XBig12= 1.40D-06 1.35D-04. 54 vectors produced by pass 5 Test12= 1.66D-14 1.33D-09 XBig12= 2.39D-09 4.37D-06. 20 vectors produced by pass 6 Test12= 1.66D-14 1.33D-09 XBig12= 3.38D-12 1.60D-07. 3 vectors produced by pass 7 Test12= 1.66D-14 1.33D-09 XBig12= 4.30D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 437 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.095 -31.746 194.229 3.982 -2.258 146.365 188.216 -40.311 194.817 5.719 -4.351 148.648 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4639.500S 2022-12-15T12:37:45.000 -19.17489 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11777 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64399 -0.59372 -0.57890 -0.57299 -0.51814 -0.50360 -0.47287 -0.45976 -0.45521 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02275 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07120 0.07801 0.08237 0.09297 0.09460 0.09745 0.11044 0.11116 0.11460 0.11909 0.13164 0.14139 0.14803 0.15177 0.15481 0.15831 0.16495 0.17078 0.17938 0.18349 0.18389 0.19293 0.19495 0.19741 0.20194 0.20997 0.21484 0.22006 0.22548 0.23568 0.23592 0.24249 0.24907 0.25203 0.25430 0.26508 0.26855 0.27378 0.28130 0.28534 0.28851 0.29233 0.30273 0.30928 0.31334 0.31486 0.32852 0.34092 0.34927 0.36200 0.36980 0.39522 0.39959 0.40863 0.41855 0.42702 0.43923 0.45000 0.47609 0.48819 0.49294 0.52260 0.52419 0.52898 0.53749 0.54359 0.56147 0.56672 0.57701 0.59140 0.59801 0.61076 0.61820 0.63428 0.64005 0.64627 0.65872 0.66253 0.66686 0.67128 0.68093 0.68979 0.69277 0.69711 0.71319 0.71611 0.72087 0.73139 0.73978 0.75263 0.76246 0.77540 0.80386 0.82528 0.85864 0.87594 0.87866 0.89890 0.91171 0.92983 0.97089 0.97880 0.99023 1.03278 1.03736 1.04801 1.08049 1.09366 1.11389 1.11883 1.14436 1.16066 1.17606 1.19264 1.21734 1.23954 1.26270 1.26502 1.27774 1.28170 1.30527 1.33425 1.34070 1.37572 1.38997 1.40299 1.41489 1.46432 1.47082 1.48407 1.51948 1.54246 1.55282 1.56129 1.57207 1.58172 1.59720 1.60344 1.60841 1.61645 1.65205 1.66695 1.67665 1.68204 1.69423 1.70246 1.71251 1.72779 1.73351 1.74987 1.76552 1.77381 1.78729 1.80415 1.81551 1.83726 1.86451 1.87449 1.90184 1.91365 1.94370 1.95704 2.01698 2.02643 2.04899 2.07144 2.09284 2.11882 2.14881 2.15225 2.17406 2.20297 2.25563 2.28106 2.30429 2.33593 2.34978 2.35687 2.38433 2.40283 2.45821 2.46579 2.47816 2.51138 2.51836 2.53558 2.54505 2.56888 2.58188 2.59473 2.60747 2.63368 2.64852 2.67507 2.68870 2.70616 2.70732 2.71615 2.74452 2.76237 2.76818 2.77954 2.78253 2.79509 2.83055 2.84650 2.86764 2.87956 2.90680 2.91553 2.92662 2.93855 2.94875 2.94974 2.98781 3.01001 3.05203 3.06819 3.07694 3.17831 3.21061 3.22192 3.33986 3.35453 3.36531 3.44012 3.47712 3.59173 3.63236 3.79793 3.80863 3.81668 3.81909 3.85449 3.86877 3.87492 3.88661 3.96086 4.06875 4.10203 4.11583 4.21621 4.34674 4.81466 4.91531 5.03112 5.07250 5.21254 5.38430 5.68405 5.84280 11.96519 23.34875 23.81508 23.86589 23.88082 23.89303 23.92005 23.97926 24.87200 35.60790 49.90054 50.00730 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 0.474444 -0.153898 -0.480081 -0.320319 -0.035395 -0.240572 -0.342828 -0.589777 0.198995 -0.108731 1.866906 -2.425949 0.153912 0.148390 0.149865 0.147978 0.179300 0.171741 0.147119 0.144663 0.144838 0.326809 0.217698 0.224891 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 0.474444 -0.153898 -0.480081 0.006490 0.266906 0.057271 0.008213 -0.153157 0.198995 0.333858 1.866906 -2.425949 -0.00000 -4.18498994e-01 -1.82379960e-01 -1.32606975e+00 1.95094564e+02 -3.17459103e+01 1.94229415e+02 3.98169263e+00 -2.25838271e+00 1.46364815e+02 -6.9550 -2.6293 -0.0005 0.0004 0.0007 5.4788 13.1687 24.2578 48.6593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9559 23.8758 48.6386 63.5741 73.4116 119.0823 125.4468 142.7873 208.2940 231.5748 237.9979 257.2410 311.9582 318.3756 351.0501 371.0333 433.8512 472.8217 524.3209 623.4535 685.6070 748.8274 778.2860 801.2929 889.4299 912.6579 955.7856 982.0492 1013.9947 1027.5513 1031.4341 1062.0277 1109.5406 1132.4287 1179.1807 1229.4969 1264.4180 1291.5998 1297.6430 1325.1065 1340.9417 1379.6315 1392.3159 1403.8313 1413.1217 1457.2860 1465.1474 1473.4671 1481.3796 1486.1857 1495.9966 1524.9476 1677.1558 2274.4848 3006.3258 3013.8452 3016.1366 3029.4627 3054.2523 3066.0710 3074.6476 3075.7793 3079.6185 3111.9965 3123.6494 3601.9507 5.9384 2.9481 5.9654 5.3583 1.9610 7.0588 2.6773 6.4363 3.4632 2.0813 8.0281 1.3069 3.8808 6.2421 3.9214 5.3148 2.7276 1.2654 5.5273 5.6544 4.1032 1.0928 9.1751 1.3236 2.3164 1.8446 3.0324 1.7469 3.7304 2.8349 2.8109 2.4247 4.5888 2.5079 1.9014 1.9522 1.4300 1.1059 1.2914 1.1176 1.1036 1.3957 1.2682 1.2597 1.4158 1.0845 1.0673 1.0715 1.0393 1.0859 1.1037 1.8248 9.8191 11.9004 1.0575 1.0439 1.0520 1.1009 1.1046 1.0596 1.0596 1.1032 1.1017 1.1072 1.1057 1.0780 0.0006 0.0010 0.0083 0.0128 0.0062 0.0590 0.0248 0.0773 0.0885 0.0658 0.2679 0.0510 0.2225 0.3728 0.2847 0.4311 0.3025 0.1667 0.8953 1.2949 1.1364 0.3610 3.2745 0.5007 1.0797 0.9052 1.6321 0.9926 2.2598 1.7636 1.7619 1.6113 3.3284 1.8949 1.5577 1.7388 1.3470 1.0870 1.2812 1.1562 1.1692 1.5652 1.4485 1.4626 1.6657 1.3570 1.3499 1.3706 1.3438 1.4132 1.4553 2.5003 16.2730 36.2725 5.6314 5.5864 5.6387 5.9529 6.0710 5.8691 5.9020 6.1493 6.1559 6.3179 6.3563 8.2406 0.7568 1.6357 1.7527 17.8953 3.9329 4.0849 1.1158 6.5916 1.5460 14.5756 8.4234 6.1033 14.7012 6.7366 18.6119 19.2687 1.4061 221.9650 14.1705 2.4847 13.9471 18.3784 41.6184 10.0247 28.9565 6.3095 80.6263 73.8465 12.6787 16.3320 116.0621 5.2771 304.4888 2.2569 1.6231 299.4213 109.3266 15.6009 1.5285 14.0346 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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 -528.7908393 1.121E-9 6.882E-6 0.1917983 0.2062298 -528.5846095 -528.5836653 -528.6454256 9.9496212,-0.5715043,-9.3781169,1.2390247,5.8638003,-0.2192829 C01 [X(C8H12I1N1O2)] -0.35845 -0.3568269 -1.3080722 0.1167423 0.0679257 0.0085226 0.1118095 0.2442579 -0.0097516 -0.0033523 -0.0003546 0.2942011 -1.466841 -0.5421394 0.0703439 -1.0135763 -1.4829691 0.3233096 0.1662396 0.4485155 -0.8514078 -0.9479688 -0.1500541 -0.404818 -0.1660817 -0.8099548 0.2510906 -0.4181126 0.0366482 -1.7889652 -1.3880224 -0.5703068 -0.4406727 -0.3986513 -1.1235205 -0.1489562 -0.3177919 -0.2187039 -0.7326861 0.0451302 0.0423123 0.019249 -0.023213 -0.0890337 0.0322759 0.1178019 0.0459255 0.2447216 0.2165757 0.0629519 0.051968 0.0207968 0.1081225 -0.0000302 0.0165452 -0.003646 0.2155908 0.5021988 0.1871571 0.0252312 0.1286696 0.7849841 -0.045727 -0.186832 -0.1876743 0.2703661 0.1009973 0.0238371 0.0119718 0.0242422 0.0042684 0.0020879 0.0252025 0.0170648 0.1477233 1.9356308 1.0930715 0.6934383 1.3241884 1.909306 -0.3897993 0.4752292 -0.2171909 2.4587728 1.6085707 0.0776976 0.0675518 0.3086989 0.669866 0.077127 0.2748915 0.145896 0.4258708 -0.7137372 0.2332335 -0.0135333 0.4033643 -0.3451066 -0.0171483 -0.0129752 -0.0708309 -0.0540151 0.2723681 -0.3976468 -0.0134257 -0.4036246 -0.1370877 0.013186 0.0027772 0.0160322 -0.4032486 -0.1856913 -0.0408925 -0.0730271 -0.0432231 0.0154605 -0.0068233 -0.1074794 -0.0151647 0.0402121 0.0635306 0.0125118 0.0334788 0.0155177 0.0206259 -0.0177245 0.0633112 -0.0147366 -0.2425536 -0.2370462 -0.0466397 -0.0869404 -0.0248858 0.0068972 -0.0028036 -0.1216004 -0.0088792 0.034742 0.0559267 0.0068243 0.0476074 0.0207082 0.0051832 -0.0481703 0.081318 -0.0211603 -0.2510139 0.0851251 0.0043978 0.021765 -0.0051799 -0.0039181 -0.0475956 0.0987353 0.0018236 -0.1286932 -0.145737 -0.0341575 -0.0787173 -0.0375992 -0.0013359 0.006985 -0.1115697 0.0031851 0.063191 0.03207 -0.0812283 0.059796 -0.0643141 -0.2017679 0.0877515 0.0519461 0.1064604 0.0475624 0.0683848 0.0408245 0.0238039 0.0320686 0.050648 -0.0265824 0.0551265 -0.0784041 -0.2231359 -0.1924652 0.0178077 -0.0990902 -0.0382279 0.049891 -0.0358805 -0.1180938 -0.022968 0.0413539 0.3687759 -0.1052035 0.039481 -0.1490761 0.2307836 -0.0191716 0.0255951 0.0388097 0.2993744 -0.0725967 0.0490843 -0.0152892 -0.0072249 0.005958 0.0459072 -0.03302 0.0988944 0.0837014 -0.1219212 0.0486317 0.0513054 -0.0151864 0.0884419 -0.0235561 -0.023892 -0.099542 0.0083358 217.6734695|-22.0525105|171.8615338|2.7494003|-0.4037791|146.1537905 0.000000162 -0.000000523 -0.000002446 -0.000011027 0.000014789 -0.000009632 -0.000003435 0.000006543 -0.000019252 -0.000005799 -0.000006334 -0.000004868 -0.000006882 0.000000942 0.000003153 0.000006032 -0.000003794 -0.000002882 0.000008185 0.000009002 -0.000008316 -0.000004022 0.000002852 0.000000020 0.000009935 -0.000011171 0.000037750 0.000013110 -0.000010733 0.000002985 -0.000002601 0.000005872 -0.000001247 -0.000000092 0.000001237 -0.000000074 0.000001017 0.000000048 -0.000000450 0.000001924 0.000000119 -0.000000910 -0.000001054 -0.000000140 0.000001201 0.000000718 -0.000000749 0.000000878 -0.000000903 -0.000002186 0.000002654 -0.000003134 -0.000001436 0.000003298 0.000001943 -0.000002076 -0.000000339 0.000000716 -0.000000673 -0.000001329 0.000002084 -0.000000716 -0.000001501 -0.000000661 -0.000002938 0.000000703 -0.000001707 0.000001213 -0.000000576 -0.000004508 0.000000851 0.000001180 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:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF10/op #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 CONF10 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 -0.0190940944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384834 0.000000 5.426650 2.283075 0.000000 6.608044 2.236473 2.290717 0.000000 6.775856 4.317202 3.434565 2.500899 0.000000 7.886453 5.782486 4.587252 3.852693 1.530656 0.000000 7.283433 3.620475 2.849743 1.463906 1.529252 2.539192 0.000000 7.854243 6.748007 5.590251 5.046755 2.546430 1.529897 3.907421 0.000000 5.657294 1.369545 1.226983 1.343863 3.216894 4.587448 2.451551 5.649848 0.000000 4.675776 1.449210 2.692917 3.568521 5.399949 6.823016 4.833756 7.677417 2.393783 0.000000 3.218025 2.412701 3.083285 4.212974 5.457448 6.844660 5.292267 7.431740 3.044397 1.457799 0.000000 2.010956 3.481950 3.830976 5.016714 5.797533 7.102765 5.929579 7.450891 3.932535 2.665100 1.207376 0.000000 5.804034 4.052459 2.928043 2.728998 1.095806 2.162754 2.151436 2.783272 2.968692 4.901206 4.735052 4.940398 0.000000 6.795198 4.431010 4.082036 2.746906 1.096242 2.162865 2.153130 2.780688 3.593936 5.592718 5.597826 5.887306 1.762185 0.000000 8.827528 6.248852 5.260949 4.132786 2.156872 1.096611 2.759378 2.160739 5.098312 7.420798 7.591356 7.943671 3.064263 2.510461 0.000000 8.088271 5.987084 4.429292 4.121831 2.155713 1.096491 2.760060 2.160633 4.680401 6.915784 6.979960 7.269547 2.506651 3.063661 1.756358 0.000000 7.519108 3.949257 2.608223 2.078801 2.165732 2.772323 1.091502 4.202151 2.635697 4.976579 5.481645 6.145124 2.514484 3.062706 3.080858 2.542221 0.000000 8.274460 4.296216 3.834688 2.067732 2.166710 2.798785 1.091474 4.219299 3.290497 5.619341 6.203374 6.892245 3.061662 2.496622 2.570675 3.123606 1.759359 0.000000 8.807269 7.755514 6.472010 5.969328 3.500162 2.181542 4.715022 1.093987 6.602644 8.684291 8.457649 8.467901 3.787480 3.786409 2.504886 2.504211 4.878219 4.904186 0.000000 7.905812 6.869886 6.051642 5.218390 2.810690 2.177284 4.229920 1.094919 5.918608 7.861917 7.580879 7.563232 3.144581 2.598096 2.522335 3.076983 4.761341 4.432812 1.768601 0.000000 7.063734 6.629816 5.338383 5.208587 2.808815 2.176918 4.229519 1.094887 5.559064 7.382593 6.962998 6.845490 2.599030 3.138096 3.076849 2.522347 4.428915 4.776278 1.768593 1.767982 0.000000 6.856333 2.333660 3.151743 1.010905 2.983581 4.361430 2.139408 5.465344 2.015670 3.776329 4.455348 5.264145 3.334427 2.855430 4.498687 4.816400 2.960708 2.368996 6.413786 5.443112 5.709118 0.000000 5.163546 2.018061 3.720496 4.246522 6.256940 7.722172 5.622320 8.589836 3.246058 1.090159 2.105336 3.209680 5.840886 6.333255 8.247520 7.876506 5.842693 6.292802 9.615524 8.694651 8.339867 4.240198 0.000000 5.170569 2.089494 2.515204 3.871303 5.702847 7.013442 5.000461 7.955751 2.603466 1.091609 2.109867 3.224620 5.187377 6.081318 7.625900 6.936542 4.905587 5.807811 8.900135 8.277379 7.641429 4.280211 1.772972 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:3.1938,-.8438,-.0233;-.9624,2.5344,-.5799;-1.574,1.3865,1.2964;-2.9557,1.5219,-.5256;-3.5755,-.8919,-.3157;-4.6216,-1.8701,.2244;-3.9521,.5647,-.0417;-4.2562,-3.3309,-.0464;-1.8232,1.7643,.156;.3128,2.8384,.038;1.2176,1.6954,.0243;1.9743,.755,-.0024;-2.6022,-1.1004,.1424;-3.4585,-1.0344,-1.3963;-5.5949,-1.6445,-.2276;-4.7373,-1.7139,1.3035;-4.0835,.7275,1.0296;-4.8976,.8115,-.5278;-5.0153,-4.0122,.3489;-4.1639,-3.5197,-1.121;-3.2997,-3.5886,.4199;-2.9667,1.7763,-1.5039;.7163,3.6544,-.5618;.1548,3.1976,1.0566; 0.6835995 0.1955775 0.1566654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790839303607 -528.790839303663 -0.000000000055 -528.790839304 2 5.183783881961e+02 -2.509751645051e+03 8.223779895940e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT133.600S 2022-12-15T12:38:05.000 -19.17489 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11777 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64399 -0.59372 -0.57890 -0.57299 -0.51814 -0.50360 -0.47287 -0.45976 -0.45521 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02275 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07120 0.07801 0.08237 0.09297 0.09460 0.09745 0.11044 0.11116 0.11460 0.11909 0.13164 0.14139 0.14803 0.15177 0.15481 0.15831 0.16495 0.17078 0.17938 0.18349 0.18389 0.19293 0.19495 0.19741 0.20194 0.20997 0.21484 0.22006 0.22548 0.23568 0.23592 0.24249 0.24907 0.25203 0.25430 0.26508 0.26855 0.27378 0.28130 0.28534 0.28851 0.29233 0.30273 0.30928 0.31334 0.31486 0.32852 0.34092 0.34927 0.36200 0.36980 0.39522 0.39959 0.40863 0.41855 0.42702 0.43923 0.45000 0.47609 0.48819 0.49294 0.52260 0.52419 0.52898 0.53749 0.54359 0.56147 0.56672 0.57701 0.59140 0.59801 0.61076 0.61820 0.63428 0.64005 0.64627 0.65872 0.66253 0.66686 0.67128 0.68093 0.68979 0.69277 0.69711 0.71319 0.71611 0.72087 0.73139 0.73978 0.75263 0.76246 0.77540 0.80386 0.82528 0.85864 0.87594 0.87866 0.89890 0.91171 0.92983 0.97089 0.97880 0.99023 1.03278 1.03736 1.04801 1.08049 1.09366 1.11389 1.11883 1.14436 1.16066 1.17606 1.19264 1.21734 1.23954 1.26270 1.26502 1.27774 1.28170 1.30527 1.33425 1.34070 1.37572 1.38997 1.40299 1.41489 1.46432 1.47082 1.48407 1.51948 1.54246 1.55282 1.56129 1.57207 1.58172 1.59720 1.60344 1.60841 1.61645 1.65205 1.66695 1.67665 1.68204 1.69423 1.70246 1.71251 1.72779 1.73351 1.74987 1.76552 1.77381 1.78729 1.80415 1.81551 1.83726 1.86451 1.87449 1.90184 1.91365 1.94370 1.95704 2.01698 2.02643 2.04899 2.07144 2.09284 2.11882 2.14881 2.15225 2.17406 2.20297 2.25563 2.28106 2.30429 2.33593 2.34978 2.35687 2.38433 2.40283 2.45821 2.46579 2.47816 2.51138 2.51836 2.53558 2.54505 2.56888 2.58188 2.59473 2.60747 2.63368 2.64852 2.67507 2.68870 2.70616 2.70732 2.71615 2.74452 2.76237 2.76818 2.77954 2.78253 2.79509 2.83055 2.84650 2.86764 2.87956 2.90680 2.91553 2.92662 2.93855 2.94875 2.94974 2.98781 3.01001 3.05203 3.06819 3.07694 3.17831 3.21061 3.22192 3.33986 3.35453 3.36531 3.44012 3.47712 3.59173 3.63236 3.79793 3.80863 3.81668 3.81909 3.85449 3.86877 3.87492 3.88661 3.96086 4.06875 4.10203 4.11583 4.21621 4.34674 4.81466 4.91531 5.03112 5.07250 5.21254 5.38430 5.68405 5.84280 11.96519 23.34875 23.81508 23.86589 23.88082 23.89303 23.92005 23.97926 24.87200 35.60790 49.90054 50.00730 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 0.474444 -0.153898 -0.480081 -0.320319 -0.035395 -0.240572 -0.342828 -0.589777 0.198995 -0.108731 1.866906 -2.425949 0.153912 0.148390 0.149865 0.147978 0.179300 0.171741 0.147119 0.144663 0.144838 0.326809 0.217698 0.224891 -0.00000 -1.0637 -0.4636 -3.3705 3.5647 -66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438 11.9132 0.1794 -12.0926 -3.7648 8.0634 -3.3438 171.3324 -17.4302 -14.5893 92.8565 -37.6257 -23.5035 65.6908 -17.5516 -1.3117 10.4113 -4450.4341 -1723.0331 -239.0366 -357.7014 66.7866 -227.9640 0.6525 26.7503 -16.3851 -1074.2234 -835.1034 -340.5580 -33.5981 4.0772 -79.2329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-12-15T00:00:00.000 0 Wavefunction iodocarb CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7908393 RMSD=9.918e-10 Dipole=-0.35845,-0.3568269,-1.3080722 Quadrupole=9.9496213,-0.5715043,-9.3781169,1.2390248,5.8638003,-0.2192829 PG=C01 [X(C8H12I1N1O2)] 0 2.7784969523 0.0042302403 -0.1695079651 0 -2.3706345687 1.5213338669 -0.5952712371 0 -2.4356386805 0.2668389113 1.3111518526 0 -3.8207537076 -0.1758261842 -0.4588448597 0 -3.4608698946 -2.6379372864 -0.2078651833 0 -4.0343401973 -3.9303995425 0.3782932592 0 -4.3581401543 -1.4309770747 0.0692001858 0 -3.1456613433 -5.1453491016 0.1049209118 0 -2.8466483972 0.4961070779 0.1780173169 0 -1.2905027599 2.3033740618 -0.0278748565 0 -0.0176251269 1.5938378829 -0.066864491 0 1.0405589182 1.0144422895 -0.1148627722 0 -2.4679342415 -2.4480975648 0.2150177405 0 -3.3324599732 -2.7477041206 -1.2910125689 0 -5.0335865062 -4.1042343703 -0.0386518059 0 -4.1667673023 -3.8074378943 1.4597904275 0 -4.5078570568 -1.3081510755 1.1433860602 0 -5.3409900734 -1.5753411419 -0.3829956763 0 -3.5726365107 -6.0568716592 0.5334371961 0 -3.0221646493 -5.30726363 -0.9708954049 0 -2.1491296213 -5.0073308753 0.5369538603 0 -3.9594190352 0.0341686192 -1.4379280685 0 -1.2498943243 3.1987370123 -0.6484581138 0 -1.5417152801 2.5962381458 0.9932680795 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP TD-FC Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF10/op #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 CONF10 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 -0.0190940944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384834 0.000000 5.426650 2.283075 0.000000 6.608044 2.236473 2.290717 0.000000 6.775856 4.317202 3.434565 2.500899 0.000000 7.886453 5.782486 4.587252 3.852693 1.530656 0.000000 7.283433 3.620475 2.849743 1.463906 1.529252 2.539192 0.000000 7.854243 6.748007 5.590251 5.046755 2.546430 1.529897 3.907421 0.000000 5.657294 1.369545 1.226983 1.343863 3.216894 4.587448 2.451551 5.649848 0.000000 4.675776 1.449210 2.692917 3.568521 5.399949 6.823016 4.833756 7.677417 2.393783 0.000000 3.218025 2.412701 3.083285 4.212974 5.457448 6.844660 5.292267 7.431740 3.044397 1.457799 0.000000 2.010956 3.481950 3.830976 5.016714 5.797533 7.102765 5.929579 7.450891 3.932535 2.665100 1.207376 0.000000 5.804034 4.052459 2.928043 2.728998 1.095806 2.162754 2.151436 2.783272 2.968692 4.901206 4.735052 4.940398 0.000000 6.795198 4.431010 4.082036 2.746906 1.096242 2.162865 2.153130 2.780688 3.593936 5.592718 5.597826 5.887306 1.762185 0.000000 8.827528 6.248852 5.260949 4.132786 2.156872 1.096611 2.759378 2.160739 5.098312 7.420798 7.591356 7.943671 3.064263 2.510461 0.000000 8.088271 5.987084 4.429292 4.121831 2.155713 1.096491 2.760060 2.160633 4.680401 6.915784 6.979960 7.269547 2.506651 3.063661 1.756358 0.000000 7.519108 3.949257 2.608223 2.078801 2.165732 2.772323 1.091502 4.202151 2.635697 4.976579 5.481645 6.145124 2.514484 3.062706 3.080858 2.542221 0.000000 8.274460 4.296216 3.834688 2.067732 2.166710 2.798785 1.091474 4.219299 3.290497 5.619341 6.203374 6.892245 3.061662 2.496622 2.570675 3.123606 1.759359 0.000000 8.807269 7.755514 6.472010 5.969328 3.500162 2.181542 4.715022 1.093987 6.602644 8.684291 8.457649 8.467901 3.787480 3.786409 2.504886 2.504211 4.878219 4.904186 0.000000 7.905812 6.869886 6.051642 5.218390 2.810690 2.177284 4.229920 1.094919 5.918608 7.861917 7.580879 7.563232 3.144581 2.598096 2.522335 3.076983 4.761341 4.432812 1.768601 0.000000 7.063734 6.629816 5.338383 5.208587 2.808815 2.176918 4.229519 1.094887 5.559064 7.382593 6.962998 6.845490 2.599030 3.138096 3.076849 2.522347 4.428915 4.776278 1.768593 1.767982 0.000000 6.856333 2.333660 3.151743 1.010905 2.983581 4.361430 2.139408 5.465344 2.015670 3.776329 4.455348 5.264145 3.334427 2.855430 4.498687 4.816400 2.960708 2.368996 6.413786 5.443112 5.709118 0.000000 5.163546 2.018061 3.720496 4.246522 6.256940 7.722172 5.622320 8.589836 3.246058 1.090159 2.105336 3.209680 5.840886 6.333255 8.247520 7.876506 5.842693 6.292802 9.615524 8.694651 8.339867 4.240198 0.000000 5.170569 2.089494 2.515204 3.871303 5.702847 7.013442 5.000461 7.955751 2.603466 1.091609 2.109867 3.224620 5.187377 6.081318 7.625900 6.936542 4.905587 5.807811 8.900135 8.277379 7.641429 4.280211 1.772972 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:3.1938,-.8438,-.0233;-.9624,2.5344,-.5799;-1.574,1.3865,1.2964;-2.9557,1.5219,-.5256;-3.5755,-.8919,-.3157;-4.6216,-1.8701,.2244;-3.9521,.5647,-.0417;-4.2562,-3.3309,-.0464;-1.8232,1.7643,.156;.3128,2.8384,.038;1.2176,1.6954,.0243;1.9743,.755,-.0024;-2.6022,-1.1004,.1424;-3.4585,-1.0344,-1.3963;-5.5949,-1.6445,-.2276;-4.7373,-1.7139,1.3035;-4.0835,.7275,1.0296;-4.8976,.8115,-.5278;-5.0153,-4.0122,.3489;-4.1639,-3.5197,-1.121;-3.2997,-3.5886,.4199;-2.9667,1.7763,-1.5039;.7163,3.6544,-.5618;.1548,3.1976,1.0566; 0.6835995 0.1955775 0.1566654 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 333 333 333 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.790839303605 -528.790839304 1 5.183783881636e+02 -2.509751645026e+03 8.223779896013e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324392458 LenY= 11324281128 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9968 248.13 0.0029 0.000 45 46 0.70238 -528.607210392 2 Singlet-A 5.1482 240.83 0.0042 0.000 43 46 0.11086 44 46 0.69655 3 Singlet-A 5.7013 217.46 0.0003 0.000 45 47 0.60740 45 48 0.28888 4 Singlet-A 6.0059 206.44 0.0022 0.000 43 46 0.69488 44 46 -0.10780 5 Singlet-A 6.1324 202.18 0.0679 0.000 44 47 0.56102 44 48 0.18238 45 51 -0.18344 45 53 0.22701 6 Singlet-A 6.2927 197.03 0.0075 0.000 45 47 -0.27832 45 48 0.58889 45 49 -0.20359 45 50 0.13558 7 Singlet-A 6.4441 192.40 0.0016 0.000 43 47 0.39564 44 47 -0.24325 44 48 0.46792 44 49 -0.14806 8 Singlet-A 6.4832 191.24 0.0089 0.000 43 47 0.54592 44 48 -0.36121 44 49 0.11975 44 50 -0.13704 9 Singlet-A 6.5914 188.10 0.0006 0.000 44 49 0.17989 44 50 0.11668 44 51 -0.38187 44 53 0.42958 44 54 -0.18284 44 55 0.16399 10 Singlet-A 6.8127 181.99 0.0039 0.000 37 46 -0.12293 39 46 0.23497 42 46 0.58232 45 49 -0.15918 45 50 -0.11718 PT2887.900S 2022-12-15T12:44:49.000 -19.17489 -19.11186 -14.34324 -10.33109 -10.25428 -10.20431 -10.20092 -10.18452 -10.15887 -10.15865 -10.15001 -1.11777 -1.02785 -0.93842 -0.80357 -0.78954 -0.75242 -0.72104 -0.69046 -0.64399 -0.59372 -0.57890 -0.57299 -0.51814 -0.50360 -0.47287 -0.45976 -0.45521 -0.45115 -0.43810 -0.42026 -0.40801 -0.39019 -0.38265 -0.35154 -0.35005 -0.33462 -0.33241 -0.32852 -0.32671 -0.32067 -0.30390 -0.26804 -0.25882 -0.25316 -0.02923 0.00045 0.01109 0.01928 0.02275 0.02746 0.02964 0.03372 0.03937 0.04354 0.05385 0.05534 0.06399 0.06947 0.07120 0.07801 0.08237 0.09297 0.09460 0.09745 0.11044 0.11116 0.11460 0.11909 0.13164 0.14139 0.14803 0.15177 0.15481 0.15831 0.16495 0.17078 0.17938 0.18349 0.18389 0.19293 0.19495 0.19741 0.20194 0.20997 0.21484 0.22006 0.22548 0.23568 0.23592 0.24249 0.24907 0.25203 0.25430 0.26508 0.26855 0.27378 0.28130 0.28534 0.28851 0.29233 0.30273 0.30928 0.31334 0.31486 0.32852 0.34092 0.34927 0.36200 0.36980 0.39522 0.39959 0.40863 0.41855 0.42702 0.43923 0.45000 0.47609 0.48819 0.49294 0.52260 0.52419 0.52898 0.53749 0.54359 0.56147 0.56672 0.57701 0.59140 0.59801 0.61076 0.61820 0.63428 0.64005 0.64627 0.65872 0.66253 0.66686 0.67128 0.68093 0.68979 0.69277 0.69711 0.71319 0.71611 0.72087 0.73139 0.73978 0.75263 0.76246 0.77540 0.80386 0.82528 0.85864 0.87594 0.87866 0.89890 0.91171 0.92983 0.97089 0.97880 0.99023 1.03278 1.03736 1.04801 1.08049 1.09366 1.11389 1.11883 1.14436 1.16066 1.17606 1.19264 1.21734 1.23954 1.26270 1.26502 1.27774 1.28170 1.30527 1.33425 1.34070 1.37572 1.38997 1.40299 1.41489 1.46432 1.47082 1.48407 1.51948 1.54246 1.55282 1.56129 1.57207 1.58172 1.59720 1.60344 1.60841 1.61645 1.65205 1.66695 1.67665 1.68204 1.69423 1.70246 1.71251 1.72779 1.73351 1.74987 1.76552 1.77381 1.78729 1.80415 1.81551 1.83726 1.86451 1.87449 1.90184 1.91365 1.94370 1.95704 2.01698 2.02643 2.04899 2.07144 2.09284 2.11882 2.14881 2.15225 2.17406 2.20297 2.25563 2.28106 2.30429 2.33593 2.34978 2.35687 2.38433 2.40283 2.45821 2.46579 2.47816 2.51138 2.51836 2.53558 2.54505 2.56888 2.58188 2.59473 2.60747 2.63368 2.64852 2.67507 2.68870 2.70616 2.70732 2.71615 2.74452 2.76237 2.76818 2.77954 2.78253 2.79509 2.83055 2.84650 2.86764 2.87956 2.90680 2.91553 2.92662 2.93855 2.94875 2.94974 2.98781 3.01001 3.05203 3.06819 3.07694 3.17831 3.21061 3.22192 3.33986 3.35453 3.36531 3.44012 3.47712 3.59173 3.63236 3.79793 3.80863 3.81668 3.81909 3.85449 3.86877 3.87492 3.88661 3.96086 4.06875 4.10203 4.11583 4.21621 4.34674 4.81466 4.91531 5.03112 5.07250 5.21254 5.38430 5.68405 5.84280 11.96519 23.34875 23.81508 23.86589 23.88082 23.89303 23.92005 23.97926 24.87200 35.60790 49.90054 50.00730 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 0.474444 -0.153898 -0.480081 -0.320319 -0.035395 -0.240572 -0.342828 -0.589777 0.198995 -0.108731 1.866906 -2.425949 0.153912 0.148390 0.149865 0.147978 0.179300 0.171741 0.147119 0.144663 0.144838 0.326809 0.217698 0.224891 -0.00000 -1.0637 -0.4636 -3.3705 3.5647 -66.3489 -78.0827 -90.3547 -3.7648 8.0634 -3.3438 11.9132 0.1794 -12.0926 -3.7648 8.0634 -3.3438 171.3324 -17.4302 -14.5893 92.8565 -37.6257 -23.5035 65.6908 -17.5516 -1.3117 10.4113 -4450.4341 -1723.0331 -239.0366 -357.7014 66.7866 -227.9640 0.6525 26.7503 -16.3851 -1074.2234 -835.1034 -340.5580 -33.5981 4.0772 -79.2329 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-12-15T00:00:00.000 0 Electronicspectrum iodocarb CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.7908393 RMSD=4.401e-09 PG=C01 [X(C8H12I1N1O2)] 0 2.7784969523 0.0042302403 -0.1695079651 0 -2.3706345687 1.5213338669 -0.5952712371 0 -2.4356386805 0.2668389113 1.3111518526 0 -3.8207537076 -0.1758261842 -0.4588448597 0 -3.4608698946 -2.6379372864 -0.2078651833 0 -4.0343401973 -3.9303995425 0.3782932592 0 -4.3581401543 -1.4309770747 0.0692001858 0 -3.1456613433 -5.1453491016 0.1049209118 0 -2.8466483972 0.4961070779 0.1780173169 0 -1.2905027599 2.3033740618 -0.0278748565 0 -0.0176251269 1.5938378829 -0.066864491 0 1.0405589182 1.0144422895 -0.1148627722 0 -2.4679342415 -2.4480975648 0.2150177405 0 -3.3324599732 -2.7477041206 -1.2910125689 0 -5.0335865062 -4.1042343703 -0.0386518059 0 -4.1667673023 -3.8074378943 1.4597904275 0 -4.5078570568 -1.3081510755 1.1433860602 0 -5.3409900734 -1.5753411419 -0.3829956763 0 -3.5726365107 -6.0568716592 0.5334371961 0 -3.0221646493 -5.30726363 -0.9708954049 0 -2.1491296213 -5.0073308753 0.5369538603 0 -3.9594190352 0.0341686192 -1.4379280685 0 -1.2498943243 3.1987370123 -0.6484581138 0 -1.5417152801 2.5962381458 0.9932680795 Gaussian 16 15-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(C8H12INO2)] RB3LYP Gen SP #P B3LYP/gen pseudo=read EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.99556999999993 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;1;4;2;3;13;14;15;16;17;18;19;20;21;22;23;24/rA:24nI0O0O0N0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7785,.0042,-.1695;-2.3706,1.5213,-.5953;-2.4356,.2668,1.3112;-3.8208,-.1758,-.4588;-3.4609,-2.6379,-.2079;-4.0343,-3.9304,.3783;-4.3581,-1.431,.0692;-3.1457,-5.1453,.1049;-2.8466,.4961,.178;-1.2905,2.3034,-.0279;-.0176,1.5938,-.0669;1.0406,1.0144,-.1149;-2.4679,-2.4481,.215;-3.3325,-2.7477,-1.291;-5.0336,-4.1042,-.0387;-4.1668,-3.8074,1.4598;-4.5079,-1.3082,1.1434;-5.341,-1.5753,-.383;-3.5726,-6.0569,.5334;-3.0222,-5.3073,-.9709;-2.1491,-5.0073,.537;-3.9594,.0342,-1.4379;-1.2499,3.1987,-.6485;-1.5417,2.5962,.9933; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/iodocarb/gaussian/water/CONF10/op #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 CONF10 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 -0.0190940944 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384834 0.000000 5.426650 2.283075 0.000000 6.608044 2.236473 2.290717 0.000000 6.775856 4.317202 3.434565 2.500899 0.000000 7.886453 5.782486 4.587252 3.852693 1.530656 0.000000 7.283433 3.620475 2.849743 1.463906 1.529252 2.539192 0.000000 7.854243 6.748007 5.590251 5.046755 2.546430 1.529897 3.907421 0.000000 5.657294 1.369545 1.226983 1.343863 3.216894 4.587448 2.451551 5.649848 0.000000 4.675776 1.449210 2.692917 3.568521 5.399949 6.823016 4.833756 7.677417 2.393783 0.000000 3.218025 2.412701 3.083285 4.212974 5.457448 6.844660 5.292267 7.431740 3.044397 1.457799 0.000000 2.010956 3.481950 3.830976 5.016714 5.797533 7.102765 5.929579 7.450891 3.932535 2.665100 1.207376 0.000000 5.804034 4.052459 2.928043 2.728998 1.095806 2.162754 2.151436 2.783272 2.968692 4.901206 4.735052 4.940398 0.000000 6.795198 4.431010 4.082036 2.746906 1.096242 2.162865 2.153130 2.780688 3.593936 5.592718 5.597826 5.887306 1.762185 0.000000 8.827528 6.248852 5.260949 4.132786 2.156872 1.096611 2.759378 2.160739 5.098312 7.420798 7.591356 7.943671 3.064263 2.510461 0.000000 8.088271 5.987084 4.429292 4.121831 2.155713 1.096491 2.760060 2.160633 4.680401 6.915784 6.979960 7.269547 2.506651 3.063661 1.756358 0.000000 7.519108 3.949257 2.608223 2.078801 2.165732 2.772323 1.091502 4.202151 2.635697 4.976579 5.481645 6.145124 2.514484 3.062706 3.080858 2.542221 0.000000 8.274460 4.296216 3.834688 2.067732 2.166710 2.798785 1.091474 4.219299 3.290497 5.619341 6.203374 6.892245 3.061662 2.496622 2.570675 3.123606 1.759359 0.000000 8.807269 7.755514 6.472010 5.969328 3.500162 2.181542 4.715022 1.093987 6.602644 8.684291 8.457649 8.467901 3.787480 3.786409 2.504886 2.504211 4.878219 4.904186 0.000000 7.905812 6.869886 6.051642 5.218390 2.810690 2.177284 4.229920 1.094919 5.918608 7.861917 7.580879 7.563232 3.144581 2.598096 2.522335 3.076983 4.761341 4.432812 1.768601 0.000000 7.063734 6.629816 5.338383 5.208587 2.808815 2.176918 4.229519 1.094887 5.559064 7.382593 6.962998 6.845490 2.599030 3.138096 3.076849 2.522347 4.428915 4.776278 1.768593 1.767982 0.000000 6.856333 2.333660 3.151743 1.010905 2.983581 4.361430 2.139408 5.465344 2.015670 3.776329 4.455348 5.264145 3.334427 2.855430 4.498687 4.816400 2.960708 2.368996 6.413786 5.443112 5.709118 0.000000 5.163546 2.018061 3.720496 4.246522 6.256940 7.722172 5.622320 8.589836 3.246058 1.090159 2.105336 3.209680 5.840886 6.333255 8.247520 7.876506 5.842693 6.292802 9.615524 8.694651 8.339867 4.240198 0.000000 5.170569 2.089494 2.515204 3.871303 5.702847 7.013442 5.000461 7.955751 2.603466 1.091609 2.109867 3.224620 5.187377 6.081318 7.625900 6.936542 4.905587 5.807811 8.900135 8.277379 7.641429 4.280211 1.772972 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:3.1938,-.8438,-.0233;-.9624,2.5344,-.5799;-1.574,1.3865,1.2964;-2.9557,1.5219,-.5256;-3.5755,-.8919,-.3157;-4.6216,-1.8701,.2244;-3.9521,.5647,-.0417;-4.2562,-3.3309,-.0464;-1.8232,1.7643,.156;.3128,2.8384,.038;1.2176,1.6954,.0243;1.9743,.755,-.0024;-2.6022,-1.1004,.1424;-3.4585,-1.0344,-1.3963;-5.5949,-1.6445,-.2276;-4.7373,-1.7139,1.3035;-4.0835,.7275,1.0296;-4.8976,.8115,-.5278;-5.0153,-4.0122,.3489;-4.1639,-3.5197,-1.121;-3.2997,-3.5886,.4199;-2.9667,1.7763,-1.5039;.7163,3.6544,-.5618;.1548,3.1976,1.0566; 0.6835995 0.1955775 0.1566654 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= 608 608 608 608 608 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -528.794016590861 -528.831824693276 -0.037808102416 -528.831754890629 0.000069802647 -528.832108448905 -0.000353558276 -528.832158393714 -0.000049944809 -528.832163330354 -0.000004936640 -528.832163578730 -0.000000248376 -528.832163603446 -0.000000024715 -528.832163605855 -0.000000002409 -528.832163606167 -0.000000000312 -528.832163606220 -0.000000000053 -528.832163606209 0.000000000011 -528.832163606210 -0.000000000002 -528.832163606 13 5.181926729215e+02 -2.509800349607e+03 8.225710851222e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323863434 LenY= 11323489502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2153.600S 2022-12-15T12:49:37.000 -19.17416 -19.11000 -14.34174 -10.32733 -10.25234 -10.20463 -10.19932 -10.18413 -10.15791 -10.15767 -10.14894 -1.11371 -1.02400 -0.93596 -0.80126 -0.78805 -0.74918 -0.71920 -0.68755 -0.64267 -0.59213 -0.57821 -0.57069 -0.51678 -0.50201 -0.47183 -0.45855 -0.45399 -0.44952 -0.43625 -0.41933 -0.40735 -0.38907 -0.38217 -0.35113 -0.34953 -0.33385 -0.33208 -0.32761 -0.32612 -0.32040 -0.30261 -0.26755 -0.25745 -0.25186 -0.02708 -0.00136 0.00944 0.01852 0.02164 0.02556 0.02845 0.03192 0.03774 0.04178 0.05163 0.05417 0.06234 0.06712 0.06952 0.07624 0.07987 0.09122 0.09230 0.09495 0.10797 0.10802 0.11154 0.11572 0.12954 0.13778 0.14549 0.14749 0.15256 0.15497 0.16129 0.16702 0.17266 0.17697 0.17938 0.18726 0.19014 0.19076 0.19762 0.20391 0.20799 0.21314 0.21653 0.22533 0.22894 0.23520 0.23966 0.24447 0.24507 0.25616 0.25773 0.26152 0.26738 0.27079 0.27786 0.28284 0.28936 0.29766 0.29904 0.30527 0.30835 0.31576 0.32733 0.33215 0.33768 0.34613 0.34820 0.35681 0.35812 0.36659 0.36830 0.37502 0.38349 0.38655 0.38967 0.39968 0.41312 0.41686 0.41777 0.42164 0.43439 0.44645 0.45356 0.45649 0.46191 0.46965 0.48245 0.48916 0.50427 0.50690 0.51420 0.52163 0.52500 0.53442 0.54399 0.55367 0.55702 0.56514 0.57366 0.57829 0.58675 0.59359 0.60171 0.60854 0.61164 0.61927 0.62894 0.63164 0.63691 0.64092 0.64279 0.64969 0.65697 0.66205 0.66933 0.68216 0.68246 0.68987 0.70688 0.71588 0.72252 0.72621 0.73523 0.75272 0.76152 0.76840 0.77175 0.77398 0.79204 0.80300 0.81053 0.82775 0.84278 0.85628 0.86059 0.87706 0.89767 0.90190 0.90760 0.92229 0.92753 0.93510 0.94824 0.95733 0.97090 0.98068 0.99867 1.00892 1.01108 1.04143 1.04912 1.05582 1.06952 1.07596 1.08022 1.09108 1.09621 1.10732 1.11288 1.12031 1.13790 1.14250 1.14966 1.15687 1.16737 1.17241 1.17714 1.18552 1.19316 1.19564 1.20074 1.21576 1.22525 1.24499 1.25321 1.26254 1.26616 1.27104 1.27517 1.29378 1.30303 1.31143 1.32415 1.33960 1.34870 1.35867 1.36163 1.36959 1.37926 1.39074 1.40608 1.41111 1.41945 1.43307 1.43818 1.44781 1.46166 1.46791 1.48640 1.49593 1.50812 1.51765 1.52462 1.53217 1.53852 1.54973 1.56560 1.57017 1.57938 1.59124 1.60443 1.61896 1.62783 1.64364 1.64621 1.66054 1.66512 1.67782 1.72197 1.74578 1.75438 1.76797 1.77619 1.81071 1.82063 1.83409 1.85063 1.88006 1.88987 1.89672 1.90775 1.91679 1.92368 1.93993 1.96108 1.97401 1.97774 2.01125 2.02876 2.04486 2.06439 2.07948 2.12539 2.13908 2.14968 2.17996 2.21364 2.23058 2.26472 2.28346 2.31149 2.32523 2.33984 2.35850 2.36921 2.37613 2.39240 2.40900 2.44806 2.47724 2.55641 2.64372 2.65120 2.66922 2.67357 2.70028 2.70675 2.71530 2.71907 2.72311 2.75488 2.77767 2.79707 2.81354 2.82822 2.84890 2.85530 2.87019 2.88240 2.90166 2.91041 2.92068 2.93165 2.95300 2.95820 2.97406 2.98432 2.99027 3.00731 3.03295 3.04232 3.06480 3.07785 3.08123 3.09950 3.10200 3.11156 3.11590 3.12536 3.13971 3.15250 3.16238 3.17423 3.18086 3.21027 3.21400 3.22205 3.23633 3.24608 3.25851 3.28396 3.28799 3.29418 3.31700 3.33680 3.34707 3.39150 3.39907 3.40494 3.46275 3.48762 3.52448 3.54600 3.57014 3.58230 3.59358 3.60201 3.61855 3.64470 3.65280 3.67207 3.67829 3.68470 3.71403 3.74191 3.78417 3.79791 3.81939 3.83282 3.85445 3.87676 3.88607 3.91963 3.92801 3.93890 3.94578 3.98371 3.98928 4.03809 4.04856 4.08226 4.10839 4.10990 4.13805 4.14263 4.14582 4.18425 4.18799 4.22085 4.22727 4.23244 4.27513 4.31061 4.31715 4.32215 4.34935 4.35527 4.36938 4.37839 4.39168 4.42463 4.45047 4.47815 4.49269 4.50358 4.51989 4.53819 4.54546 4.56866 4.59624 4.60479 4.61877 4.64572 4.65564 4.67706 4.71164 4.73622 4.77882 4.79527 4.81139 4.82795 4.85179 4.90820 4.96920 5.07818 5.10289 5.11613 5.15337 5.19950 5.25118 5.26605 5.28525 5.34354 5.37988 5.39007 5.42650 5.45874 5.46561 5.52946 5.55536 5.57025 5.59058 5.59678 5.66667 5.70004 5.73271 5.78179 5.79500 5.80031 5.83235 5.84723 5.88681 5.89990 5.96615 5.98413 6.05164 6.14422 6.28006 6.31848 6.43881 6.72097 6.97454 6.98401 6.99409 7.07558 7.11005 7.11988 7.16016 7.19972 7.25715 7.27243 7.29487 7.31468 7.32432 7.34277 7.35848 7.37216 7.39008 7.41552 7.42619 7.55193 7.60770 7.62492 7.66364 7.67114 7.69241 7.77004 7.81961 7.90300 8.03369 8.04529 8.08959 8.09508 8.12824 8.16883 8.19703 8.24486 8.29125 8.37101 8.39244 8.45318 8.54168 8.66565 10.38111 10.64312 10.81508 11.19200 11.36050 12.67598 14.39782 14.41090 14.44432 14.46964 14.54263 14.67238 14.80550 14.96796 15.08793 15.16687 23.87386 24.24085 24.37722 24.49397 24.54090 24.65906 25.17794 26.74594 36.16282 50.20966 50.46617 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 0.609293 -0.650816 -0.802676 -0.866659 -0.261404 -0.187794 0.073718 -0.555774 1.138895 -0.239094 -0.044884 -0.274661 0.165448 0.153296 0.155855 0.155268 0.170212 0.154052 0.147715 0.157722 0.156990 0.265973 0.184360 0.194967 -0.00000 -1.0538 -0.4916 -3.4105 3.6032 -65.8188 -77.6895 -90.0505 -4.2908 8.0649 -3.5239 12.0341 0.1635 -12.1976 -4.2908 8.0649 -3.5239 173.1234 -16.8792 -14.5116 93.0321 -38.2589 -23.4738 65.4899 -17.3533 -1.9114 10.5182 -4430.7084 -1721.5842 -238.3634 -364.8840 66.6590 -232.8861 -1.1982 26.4564 -16.5794 -1069.7852 -833.4370 -339.6121 -33.5893 4.3515 -79.5409 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-12-15T00:00:00.000 0 Single Point iodocarb CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-528.8321636 RMSD=2.543e-09 Dipole=-0.351126,-0.3658363,-1.3238323 Quadrupole=10.3045194,-0.8502832,-9.4542362,0.9961396,5.9076432,-0.3306349 PG=C01 [X(C8H12I1N1O2)] 0 2.7784969523 0.0042302403 -0.1695079651 0 -2.3706345687 1.5213338669 -0.5952712371 0 -2.4356386805 0.2668389113 1.3111518526 0 -3.8207537076 -0.1758261842 -0.4588448597 0 -3.4608698946 -2.6379372864 -0.2078651833 0 -4.0343401973 -3.9303995425 0.3782932592 0 -4.3581401543 -1.4309770747 0.0692001858 0 -3.1456613433 -5.1453491016 0.1049209118 0 -2.8466483972 0.4961070779 0.1780173169 0 -1.2905027599 2.3033740618 -0.0278748565 0 -0.0176251269 1.5938378829 -0.066864491 0 1.0405589182 1.0144422895 -0.1148627722 0 -2.4679342415 -2.4480975648 0.2150177405 0 -3.3324599732 -2.7477041206 -1.2910125689 0 -5.0335865062 -4.1042343703 -0.0386518059 0 -4.1667673023 -3.8074378943 1.4597904275 0 -4.5078570568 -1.3081510755 1.1433860602 0 -5.3409900734 -1.5753411419 -0.3829956763 0 -3.5726365107 -6.0568716592 0.5334371961 0 -3.0221646493 -5.30726363 -0.9708954049 0 -2.1491296213 -5.0073308753 0.5369538603 0 -3.9594190352 0.0341686192 -1.4379280685 0 -1.2498943243 3.1987370123 -0.6484581138 0 -1.5417152801 2.5962381458 0.9932680795