Gaussian 16 GINC-CIBELES2-323 APULGAR Optimization Tetrachlorvinphos CONF118 water EM64L-G16RevC.01 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 92 92 512 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C10H9Cl4O4P)] C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 356.8903609999999 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.066,-2.1977,-1.5193;3.3952,2.1743,1.3623;4.5874,-.6983,.8847;-2.8191,2.1218,-2.109;-2.4223,-.1848,1.0731;-1.9641,-.1873,-.486;-3.8554,-.8349,.9522;-1.6402,-1.3783,1.7563;-2.2769,1.1434,1.7011;.4121,.2869,-.491;-.9544,.631,-.9175;.9571,-.9825,-.685;1.1837,1.2444,.157;2.4714,.9582,.5775;2.237,-1.2839,-.2596;2.9964,-.3117,.3721;-1.217,1.679,-1.6878;-4.8964,-.1846,.2019;-.6089,-1.1349,2.7272;.7657,2.2252,.3388;2.6519,-2.2682,-.426;-.4338,2.3006,-2.0984;-5.8316,-.6414,.5116;-4.7528,-.3441,-.8652;-4.9371,.8835,.413;.1768,-.4932,2.3305;-.1841,-2.1048,2.9679;-1.0233,-.6902,3.6297; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5911197/Gau-1097724.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5911197/" chk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/water/CONF11 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tetrachlorvinphos CONF118 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7224 1.717 1.7156 1.7147 1.6251 1.5782 1.5821 1.4763 1.3694 1.4386 1.4372 1.4723 1.395 1.39 1.3269 1.382 1.3846 1.0815 1.3894 1.386 1.081 1.0809 1.086 1.0885 1.0895 1.0893 1.0859 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.4824 105.8877 112.4433 99.855 119.5138 116.5032 120.6144 120.7146 121.2462 122.3445 119.2905 118.3475 116.9568 120.5979 122.445 120.4816 118.3141 121.1628 121.0275 119.2485 119.723 119.5245 120.7698 119.7025 119.6535 120.439 119.9044 120.8116 119.0926 120.0949 122.1052 115.8014 122.0899 106.5194 110.4651 111.6635 109.3627 108.9592 109.7879 111.7976 106.2106 110.8673 108.9509 109.6368 109.2824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 160.7309 -95.7579 32.526 -62.6393 -170.9826 60.7881 111.6983 -144.3303 -14.1381 71.2401 -108.9597 -162.9974 78.3303 -44.1523 -56.5316 -175.2508 66.138 52.8777 -126.9186 -125.5762 54.6276 3.2065 -179.1771 -178.3258 -0.7093 179.7873 0.1487 1.2716 -178.367 3.6275 -175.654 -176.5834 4.135 177.7084 -1.6425 0.0417 -179.3092 179.4778 -1.1625 -0.8853 178.4744 -0.5112 179.8175 -179.8628 0.466 -179.5903 0.0866 -0.2359 179.441 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 531 A 512 A 838 531 2288.4110919323 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.14D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 5.90D-07 NBFU= 510 Berny optimization. local minimum Step number 31 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00296 0.00369 0.00458 0.01029 0.02097 0.02195 0.02234 0.02256 0.02282 0.02290 0.02298 0.02343 0.02558 0.02863 0.03192 0.03523 0.03742 0.04475 0.10217 0.10319 0.10704 0.10784 0.13323 0.14071 0.14706 0.15691 0.15898 0.15975 0.15997 0.16072 0.16124 0.16231 0.16373 0.16802 0.18122 0.21518 0.21559 0.22295 0.22820 0.23880 0.24498 0.24982 0.25078 0.25132 0.25442 0.26019 0.28527 0.29441 0.30246 0.33055 0.33771 0.33983 0.34912 0.35018 0.35109 0.35163 0.35291 0.35382 0.35799 0.35823 0.35864 0.35917 0.36949 0.41411 0.43002 0.43760 0.46248 0.47757 0.48275 0.49267 0.50905 0.52641 0.54100 0.57341 0.63251 0.83971 0.84693 -4.50969213e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.31341 3.30547 3.30223 3.29179 3.08721 2.99387 2.99658 2.80960 2.62888 2.76387 2.76370 2.79777 2.64924 2.63757 2.51332 2.61999 2.62752 2.04419 2.64023 2.63167 2.04361 2.04158 2.05406 2.05983 2.06063 2.05823 2.05421 2.05920 1.75187 1.84456 1.96966 1.76652 2.06924 2.02671 2.12941 2.10677 2.13769 2.13795 2.07936 2.06372 2.03709 2.09984 2.14620 2.10345 2.06189 2.11769 2.11348 2.07869 2.09061 2.06953 2.12520 2.08819 2.08656 2.10309 2.09352 2.12308 2.06362 2.09649 2.14558 2.00689 2.13069 1.84050 1.91210 1.92027 1.92922 1.92542 1.93417 1.92696 1.83378 1.91442 1.92343 1.93441 1.92846 2.92945 -1.52327 0.70944 -1.10605 -2.99888 1.04612 2.12009 -2.34338 -0.07805 0.95849 -2.19320 -3.05411 1.15257 -0.97789 -0.96946 -3.04294 1.16721 1.02116 -2.11005 -2.04855 1.10342 0.10664 -3.05397 -3.10623 0.01635 3.06558 -0.04542 -0.00719 -3.11820 0.06797 -3.06472 -3.08437 0.06613 3.11643 -0.02184 -0.00658 3.13833 -3.12863 -0.01149 -0.01782 3.09931 -0.00140 3.13783 -3.11773 0.02150 3.12674 -0.01256 -0.01815 3.12573 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00010 -0.00023 -0.00028 -0.00027 0.00006 -0.00015 -0.00016 -0.00003 0.00002 0.00026 0.00013 -0.00009 -0.00010 0.00012 0.00008 -0.00003 0.00002 -0.00001 -0.00003 0.00009 -0.00002 -0.00000 -0.00000 -0.00010 -0.00005 -0.00002 -0.00003 -0.00003 0.00020 -0.00005 -0.00022 0.00036 -0.00003 -0.00017 -0.00071 -0.00010 -0.00003 0.00037 -0.00034 -0.00002 0.00028 -0.00011 -0.00016 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00004 -0.00002 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00004 0.00005 -0.00002 -0.00035 0.00031 0.00006 -0.00017 0.00015 0.00010 0.00003 -0.00030 0.00001 -0.00001 0.00017 0.00371 0.00415 0.00374 0.00018 0.00008 0.00003 0.00127 0.00159 0.00172 0.00118 0.00127 0.00923 0.00934 0.00918 0.00615 0.00607 0.00601 -0.00120 -0.00130 -0.00131 -0.00140 -0.00027 -0.00023 -0.00018 -0.00014 0.00028 0.00034 0.00017 0.00023 0.00032 0.00008 0.00042 0.00018 0.00011 0.00018 0.00007 0.00014 0.00013 -0.00012 0.00007 -0.00018 -0.00019 -0.00022 0.00007 0.00004 -0.00005 -0.00002 -0.00012 -0.00009 0.00010 0.00023 0.00028 0.00026 -0.00006 0.00014 0.00016 0.00002 -0.00000 -0.00025 -0.00013 0.00008 0.00010 -0.00011 -0.00008 0.00003 -0.00002 0.00001 0.00002 -0.00009 0.00002 0.00000 -0.00000 0.00010 0.00004 0.00002 0.00003 0.00003 -0.00020 0.00005 0.00022 -0.00035 0.00003 0.00017 0.00063 0.00005 0.00003 -0.00035 0.00032 0.00002 -0.00029 0.00010 0.00019 0.00005 -0.00002 -0.00002 -0.00001 0.00005 -0.00003 0.00002 -0.00002 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00000 0.00004 -0.00004 0.00002 0.00036 -0.00033 -0.00006 0.00018 -0.00016 -0.00009 -0.00002 0.00029 -0.00001 -0.00000 -0.00016 -0.00380 -0.00424 -0.00383 -0.00029 -0.00020 -0.00015 -0.00133 -0.00165 -0.00178 -0.00084 -0.00087 -0.00968 -0.00980 -0.00962 -0.00587 -0.00580 -0.00574 0.00108 0.00111 0.00121 0.00124 0.00032 0.00028 0.00020 0.00016 -0.00032 -0.00036 -0.00018 -0.00022 -0.00032 -0.00009 -0.00036 -0.00013 -0.00011 -0.00018 -0.00007 -0.00015 -0.00012 0.00011 -0.00008 0.00016 0.00019 0.00022 -0.00005 -0.00003 0.00003 0.00001 0.00011 0.00008 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00007 -0.00004 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00009 -0.00009 -0.00012 -0.00012 -0.00012 -0.00006 -0.00005 -0.00005 0.00034 0.00040 -0.00045 -0.00046 -0.00045 0.00028 0.00027 0.00027 -0.00013 -0.00019 -0.00010 -0.00016 0.00004 0.00004 0.00001 0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00006 0.00005 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 3.31341 3.30547 3.30223 3.29178 3.08721 2.99387 2.99658 2.80960 2.62890 2.76387 2.76369 2.79776 2.64924 2.63758 2.51332 2.61999 2.62751 2.04419 2.64022 2.63167 2.04361 2.04158 2.05406 2.05983 2.06062 2.05823 2.05421 2.05920 1.75186 1.84456 1.96966 1.76652 2.06923 2.02671 2.12933 2.10673 2.13768 2.13797 2.07934 2.06372 2.03708 2.09983 2.14623 2.10346 2.06188 2.11770 2.11348 2.07869 2.09062 2.06952 2.12520 2.08819 2.08656 2.10309 2.09353 2.12308 2.06362 2.09649 2.14556 2.00689 2.13070 1.84050 1.91211 1.92025 1.92922 1.92543 1.93417 1.92698 1.83378 1.91441 1.92343 1.93440 1.92846 2.92935 -1.52336 0.70934 -1.10616 -2.99899 1.04600 2.12003 -2.34343 -0.07810 0.95883 -2.19280 -3.05456 1.15211 -0.97834 -0.96918 -3.04267 1.16748 1.02103 -2.11024 -2.04865 1.10327 0.10668 -3.05393 -3.10621 0.01637 3.06555 -0.04545 -0.00720 -3.11819 0.06796 -3.06473 -3.08431 0.06618 3.11643 -0.02185 -0.00659 3.13832 -3.12861 -0.01150 -0.01783 3.09929 -0.00139 3.13783 -3.11771 0.02152 3.12673 -0.01258 -0.01816 3.12572 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001063 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.977379e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7534 1.7492 1.7475 1.7419 1.6337 1.5843 1.5857 1.4868 1.3911 1.4626 1.4625 1.4805 1.4019 1.3957 1.33 1.3864 1.3904 1.0817 1.3972 1.3926 1.0814 1.0804 1.087 1.09 1.0904 1.0892 1.087 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3745 105.6855 112.8535 101.2141 118.5586 116.1219 122.006 120.709 122.4804 122.4953 119.1383 118.2425 116.7169 120.312 122.9684 120.5187 118.1378 121.3348 121.0935 119.1001 119.7833 118.5752 121.7652 119.6443 119.5514 120.4984 119.95 121.6434 118.2366 120.1199 122.9325 114.9862 122.0795 105.4529 109.5552 110.0233 110.5362 110.3183 110.8199 110.4069 105.0678 109.6883 110.2046 110.8335 110.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 167.845 -87.2767 40.6478 -63.3717 -171.823 59.9382 121.4721 -134.2656 -4.4718 54.9173 -125.6608 -174.9877 66.0373 -56.029 -55.546 -174.3477 66.876 58.508 -120.8971 -117.3734 63.2215 6.1098 -174.9797 -177.9736 0.9369 175.645 -2.6026 -0.4121 -178.6597 3.8941 -175.5956 -176.7214 3.7889 178.5584 -1.2515 -0.3773 179.8129 -179.257 -0.6583 -1.0212 177.5775 -0.0799 179.7843 -178.6325 1.2317 179.1491 -0.7197 -1.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385759873 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 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.066,-2.1977,-1.5193;3.3952,2.1743,1.3623;4.5874,-.6983,.8847;-2.8191,2.1218,-2.1091;-2.4223,-.1848,1.0731;-1.9641,-.1873,-.486;-3.8554,-.8349,.9522;-1.6403,-1.3783,1.7563;-2.2769,1.1434,1.7011;.4121,.2869,-.491;-.9544,.631,-.9175;.9571,-.9825,-.685;1.1836,1.2444,.157;2.4714,.9582,.5775;2.237,-1.2839,-.2596;2.9964,-.3117,.3721;-1.217,1.6791,-1.6878;-4.8964,-.1846,.2019;-.6089,-1.1349,2.7272;.7657,2.2252,.3388;2.6519,-2.2682,-.426;-.4337,2.3006,-2.0984;-5.8317,-.6414,.5116;-4.7528,-.344,-.8652;-4.9371,.8835,.413;.1768,-.4932,2.3305;-.1841,-2.1048,2.9679;-1.0233,-.6901,3.6297; 0.000000 6.204903 0.000000 5.335729 3.146629 0.000000 5.227780 7.118309 8.471819 0.000000 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49.94892 163.41624 215.76395 215.79301 215.81316 215.86309 1-A. -0.7743 -0.3274 1.4449 1.6716 -139.0682 -140.5686 -152.2945 2.9967 0.9477 4.6368 4.9089 3.4085 -8.3174 2.9967 0.9477 4.6368 155.4523 -4.8539 5.7548 -17.1343 -20.8137 9.7909 -13.4491 -18.5129 -10.2766 2.7322 -5994.1735 -1853.2588 -1569.3197 -16.1707 -45.3850 12.8571 23.1267 51.7099 8.4645 -1460.1210 -1369.2596 -535.6156 -23.2084 -0.7757 -12.8677 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; 0.000000 6.279187 0.000000 5.383437 3.234759 0.000000 5.225643 7.236080 8.593799 0.000000 4.105719 6.029059 6.720147 4.240245 0.000000 3.185918 6.093782 6.715754 2.991891 1.633679 0.000000 4.873240 7.608781 8.147077 4.685128 1.584287 2.472054 0.000000 3.588157 5.891169 5.861188 5.512976 1.585722 2.565966 2.449821 0.000000 5.199731 5.407915 6.755588 4.437459 1.486777 2.601169 2.640564 2.607884 0.000000 2.745224 4.018685 4.549290 4.099901 3.178646 2.445225 4.588241 3.284668 3.490497 0.000000 3.102226 5.174679 6.026327 2.705965 2.648256 1.391142 3.804009 3.374846 3.083725 1.480514 0.000000 1.753382 4.526288 3.995784 5.122562 3.756291 3.095419 5.001814 3.287697 4.408824 1.401915 2.527329 0.000000 4.027971 2.705457 4.034578 4.765538 3.831911 3.490378 5.382727 3.971307 3.602069 1.395742 2.480398 2.401106 0.000000 4.530235 1.749177 2.750890 6.140265 4.806407 4.670901 6.371029 4.553216 4.564726 2.426074 3.767746 2.777566 1.390423 0.000000 2.699892 4.043109 2.701058 6.422247 4.738917 4.377360 6.042647 3.958739 5.222569 2.430874 3.797931 1.386440 2.783828 2.417472 0.000000 4.001784 2.754040 1.747463 6.854890 5.187047 5.025861 6.652030 4.536256 5.283499 2.802382 4.280101 2.401282 2.409773 1.397150 1.392622 0.000000 4.039439 5.672134 6.885124 1.741939 3.696865 2.360463 4.657482 4.652838 3.888229 2.470595 1.329991 3.569943 3.134052 4.472548 4.790757 5.156277 0.000000 5.797841 8.480075 9.336024 4.248088 2.648719 3.040540 1.462575 3.852293 3.300741 5.391186 4.284314 6.000566 6.166309 7.315715 7.168515 7.752571 4.761503 0.000000 4.311655 5.128950 4.985749 6.537759 2.672852 3.732787 3.713706 1.462485 3.029042 3.619184 4.173924 3.548289 3.858041 4.027474 3.721481 3.948793 5.454078 5.092838 0.000000 4.885967 2.828263 4.893991 4.440728 3.959207 3.684008 5.477565 4.449945 3.379959 2.141688 2.666005 3.381727 1.081739 2.144213 3.865275 3.389991 2.990770 6.066127 4.388648 0.000000 2.829784 4.901404 2.824364 7.254986 5.449126 5.106442 6.608418 4.455307 6.086416 3.410621 4.672005 2.147926 3.865251 3.396904 1.081432 2.147705 5.677516 7.798075 4.202682 4.946701 0.000000 4.459492 5.378807 6.723063 2.406525 4.630159 3.356057 5.700395 5.459003 4.672642 2.729961 2.112409 3.804570 3.100125 4.319467 4.856294 5.068603 1.080357 5.829747 6.087885 2.908786 5.760510 0.000000 6.462804 9.465855 10.167670 5.176982 3.515139 3.984018 2.041514 4.471172 4.229159 6.355671 5.287148 6.838822 7.177529 8.280021 7.978511 8.631604 5.782002 1.086961 5.711264 7.121889 8.521335 6.856782 0.000000 5.422194 8.523649 9.362472 3.424174 2.953805 2.719801 2.096300 4.201155 3.713718 5.140051 3.864340 5.764683 6.038004 7.272875 7.040174 7.705359 4.140520 1.090013 5.535741 5.949009 7.673219 5.205366 1.789097 0.000000 6.472602 8.311688 9.521264 4.281552 2.888167 3.456998 2.102459 4.271374 3.011475 5.611309 4.509683 6.415162 6.167354 7.335789 7.539654 7.945206 4.862633 1.090437 5.318447 5.889412 8.269491 5.875527 1.787083 1.795022 0.000000 4.257670 4.043610 4.195830 6.275326 2.922840 3.722835 4.272850 2.106180 2.949601 2.988008 3.794522 3.086300 2.928832 2.985815 3.134816 3.075143 5.007686 5.532024 1.089171 3.480531 3.810217 5.489429 6.292965 5.859278 5.645684 0.000000 4.228030 5.563500 4.748704 7.293370 3.525367 4.395806 4.386632 2.036439 4.085529 4.114047 4.822911 3.660631 4.452070 4.396154 3.578262 3.961694 6.141706 5.826967 1.087041 5.149357 3.780681 6.734005 6.345520 6.232406 6.184307 1.784875 0.000000 5.354572 5.575567 5.719114 7.059053 2.992095 4.360223 3.814879 2.097638 3.033159 4.501943 4.911890 4.595920 4.575804 4.742025 4.752875 4.814921 6.126286 5.135784 1.089684 4.920742 5.239763 6.800293 5.669115 5.763192 5.219875 1.793857 1.788418 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0865,-.4417,2.8686;-3.4756,1.2194,-2.0284;-4.685,-.5709,.379;3.2306,2.7706,.2035;1.9164,-1.1494,-.7379;2.0022,.0476,.3705;3.3114,-1.861,-.498;.9155,-2.2213,-.1348;1.598,-.6513,-2.1021;-.3356,.7614,.4374;1.1026,1.1087,.3811;-.8872,.0039,1.4801;-1.1648,1.1259,-.6244;-2.5011,.743,-.6562;-2.2149,-.3947,1.4576;-3.023,-.0311,.3833;1.5437,2.3631,.3533;4.5651,-1.1494,-.7446;-.307,-2.6302,-.8254;-.7483,1.6918,-1.4469;-2.6256,-.9814,2.2678;.8751,3.2082,.4307;5.3506,-1.885,-.5917;4.6653,-.3295,-.0334;4.5883,-.7783,-1.7697;-.9244,-1.7617,-1.051;-.8211,-3.2848,-.1262;-.0509,-3.1707,-1.7363; 0.3596642 0.1560046 0.1493267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.27D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.00D-07 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 -3.04620992e-01 -1.28801003e-01 5.68453894e-01 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 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.006491262 -0.012261827 -0.007756641 0.006282853 0.013512319 0.007370479 0.014645773 -0.006391404 0.004104693 -0.011413834 0.004959641 -0.004126479 -0.002424458 -0.008929800 -0.003029820 -0.009593234 -0.005805397 0.001590756 0.001843016 -0.003862570 0.005216764 -0.003377075 -0.002638914 -0.003458002 0.000519828 0.009241406 0.005165770 -0.001615204 0.002094130 -0.000429585 0.010071728 0.005257323 -0.003085902 0.004279062 0.003810094 0.003421296 -0.001418238 0.004999524 0.000141408 -0.005125388 -0.003279341 -0.003171677 0.001459866 -0.004844923 -0.000446933 -0.006185421 -0.000347101 -0.002398933 0.008509836 0.001313303 -0.001663357 -0.010998153 0.004754191 -0.006535170 0.011066784 0.000269647 0.009423382 -0.000248105 0.000133257 0.000163987 0.000150029 -0.000341199 -0.000115851 -0.000414524 0.000029757 0.000086621 -0.000597609 -0.001520488 0.001261261 0.002132338 -0.001006495 -0.001042386 0.001489847 0.001185367 0.001444229 -0.000004339 0.000872429 -0.002317816 -0.000314977 -0.002044975 -0.000565485 -0.002229138 0.000842044 0.000753391 0.014645773 0.005149359 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2869.93666643741 -2869.93676222384 -0.000095786431 -2869.93676105843 0.000001165408 -2869.93676371560 -0.000002657170 -2869.93676372545 -0.000000009843 -2869.93676374231 -0.000000016867 -2869.93676374309 -0.000000000777 -2869.93676374325 -0.000000000157 -2869.93676374321 0.000000000041 -2869.93676374325 -0.000000000043 -2869.93676374332 -0.000000000073 -2869.93676374 11 2.862383926671e+03 -1.135832884217e+04 3.343967587583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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) PT157018.900S 2024-01-15T16:56:04.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.310245 0.541459 0.502275 0.327714 0.562779 -0.106140 -0.189780 -0.190371 -0.385741 1.026364 -0.739517 -0.035443 -1.037696 0.291723 -0.659359 -0.166923 -1.171991 -0.367232 -0.374595 0.204702 0.207009 0.249120 0.193021 0.202688 0.207391 0.209018 0.191060 0.198224 -0.00000 -101.57488 -101.57314 -101.57024 -101.56858 -77.22027 -19.18664 -19.17382 -19.17162 -19.11291 -10.27149 -10.26929 -10.26459 -10.26456 -10.24056 -10.22857 -10.22804 -10.22597 -10.21322 -10.21259 -9.48945 -9.48768 -9.48502 -9.48285 -7.25423 -7.25246 -7.24970 -7.24744 -7.24433 -7.24369 -7.24251 -7.24196 -7.23985 -7.23934 -7.23794 -7.23715 -6.70005 -4.86261 -4.86187 -4.86092 -1.12867 -1.07369 -1.05601 -0.99604 -0.94085 -0.90224 -0.88703 -0.87727 -0.84464 -0.80257 -0.76129 -0.74625 -0.73243 -0.70396 -0.65822 -0.63916 -0.62663 -0.56940 -0.55381 -0.53739 -0.53034 -0.51222 -0.50401 -0.50000 -0.47947 -0.47451 -0.47004 -0.46304 -0.45912 -0.45393 -0.44094 -0.43723 -0.43197 -0.42125 -0.40376 -0.39134 -0.38568 -0.37648 -0.37066 -0.36634 -0.36443 -0.35247 -0.34644 -0.33623 -0.33351 -0.33071 -0.32783 -0.32558 -0.32365 -0.32110 -0.28603 -0.26767 -0.25560 -0.06199 -0.04775 -0.02844 -0.01276 -0.00303 -0.00002 0.00749 0.01339 0.01986 0.02231 0.02443 0.02774 0.03615 0.04102 0.04536 0.04912 0.05462 0.06050 0.06244 0.06792 0.07199 0.07364 0.07967 0.08109 0.08595 0.09077 0.09294 0.09444 0.09987 0.10122 0.10595 0.10651 0.10858 0.11291 0.11406 0.11746 0.11976 0.12400 0.12918 0.13165 0.13319 0.13785 0.13849 0.14391 0.14962 0.15569 0.15651 0.16260 0.16672 0.16944 0.17269 0.17610 0.17984 0.18327 0.18525 0.19503 0.19864 0.19979 0.20639 0.20677 0.20953 0.21356 0.21744 0.21937 0.22103 0.22380 0.23032 0.23503 0.23859 0.24106 0.24549 0.24993 0.25233 0.25717 0.26279 0.26639 0.27166 0.27484 0.27998 0.28134 0.28459 0.28803 0.29024 0.29922 0.30503 0.31197 0.31308 0.31778 0.32300 0.32530 0.32757 0.33214 0.34318 0.34882 0.34956 0.35769 0.36049 0.36810 0.38154 0.38408 0.40116 0.40863 0.41354 0.41953 0.42353 0.43164 0.44041 0.44565 0.44774 0.45266 0.46490 0.47042 0.47374 0.47504 0.47996 0.48207 0.48750 0.49720 0.50124 0.51554 0.51690 0.52280 0.52938 0.53868 0.54764 0.55794 0.56364 0.57397 0.57675 0.58708 0.59687 0.60067 0.60886 0.61906 0.62435 0.63705 0.63813 0.64933 0.65851 0.66308 0.66902 0.67344 0.67560 0.68099 0.68755 0.69670 0.70001 0.70588 0.71518 0.73028 0.73451 0.74643 0.75901 0.76984 0.77243 0.81388 0.82617 0.83467 0.83923 0.84747 0.85139 0.85280 0.86048 0.86353 0.87159 0.87490 0.88171 0.88703 0.88852 0.89474 0.89931 0.90587 0.91128 0.92016 0.92592 0.93267 0.94037 0.95242 0.95664 0.95792 0.96023 0.96963 0.98060 0.98773 0.99703 1.00018 1.00749 1.01434 1.02540 1.03158 1.04899 1.05456 1.07096 1.08502 1.08675 1.09564 1.11854 1.13026 1.13430 1.14829 1.16839 1.16976 1.18942 1.20288 1.22257 1.22673 1.23224 1.24189 1.25009 1.25846 1.26844 1.26949 1.28168 1.29826 1.30703 1.31505 1.32438 1.33679 1.35882 1.37725 1.39083 1.40631 1.40904 1.41084 1.46001 1.47096 1.48607 1.49362 1.52690 1.55255 1.55350 1.55978 1.56933 1.58202 1.58556 1.60466 1.61887 1.62853 1.64311 1.64882 1.66044 1.68011 1.69285 1.70291 1.70988 1.71077 1.72323 1.73084 1.74167 1.75915 1.77089 1.77546 1.79453 1.81428 1.82970 1.84750 1.85445 1.87046 1.88552 1.90475 1.91704 1.92995 1.94357 1.95336 1.99237 2.00018 2.00418 2.02181 2.04193 2.05363 2.08048 2.11528 2.13043 2.14848 2.15829 2.17114 2.17879 2.19723 2.22762 2.23877 2.25163 2.26607 2.28143 2.29368 2.32137 2.32638 2.36169 2.38009 2.41410 2.43464 2.44004 2.44429 2.46015 2.49181 2.50118 2.50662 2.51178 2.51679 2.54052 2.54652 2.55015 2.56886 2.59390 2.59840 2.60508 2.61733 2.63111 2.65351 2.67451 2.70548 2.71902 2.72422 2.74754 2.76774 2.78170 2.78552 2.80736 2.81375 2.81714 2.82656 2.83620 2.84129 2.86129 2.87360 2.88624 2.90735 2.93081 2.95424 2.97299 2.98110 3.00349 3.03481 3.04245 3.06838 3.07286 3.08282 3.08745 3.10934 3.11204 3.12631 3.14554 3.17569 3.19499 3.23740 3.28803 3.29776 3.33636 3.37852 3.43388 3.45550 3.50747 3.55679 3.59239 3.65121 3.77933 3.78933 3.80043 3.80921 3.82403 3.83490 3.92927 3.96785 4.01972 4.10722 4.13102 4.27926 4.81631 4.99330 5.03435 5.04344 5.06942 5.08442 5.13692 5.16354 5.19612 5.28147 5.41118 5.48068 5.61571 7.31503 9.76253 9.78414 9.79656 9.83487 13.95305 14.02379 14.11096 23.45730 23.66051 23.85049 23.90299 23.90611 23.92738 23.97142 24.04731 24.10142 24.20079 25.81779 25.85847 25.88171 25.95505 26.02799 26.08907 26.14296 26.32928 26.49619 26.57640 26.76089 26.83930 49.88228 49.89715 49.92326 49.94641 163.41091 215.75544 215.77546 215.79246 215.84021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.367832 0.560005 0.535084 0.330723 0.590304 -0.118185 -0.171171 -0.186345 -0.418631 0.856767 -0.695804 -0.014732 -0.957914 0.248580 -0.914103 -0.090683 -1.094132 -0.361815 -0.349743 0.207897 0.211503 0.250346 0.196743 0.202363 0.204798 0.215752 0.192643 0.201919 -0.00000 -2.72989882e-01 -8.90338736e-02 6.04025266e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6939 -0.2263 1.5353 1.6999 -138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016 5.6534 5.4636 -11.1170 1.6412 -3.9004 1.2016 150.3133 -14.6519 17.0040 -15.0004 -39.1041 -5.3556 -10.7012 -7.7147 -11.3932 4.0010 -5734.5065 -1938.1528 -1664.5617 -105.0224 -121.9497 15.0235 30.1545 43.3347 -33.8104 -1412.0698 -1298.8949 -589.9561 0.0398 -5.4606 0.9219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2869.9367637 2.389E-9 5.992E-6 4.3681032,-2.5138654,-1.8542378,-1.6381984,-0.1009455,-6.6950202 C01 [X(C10H9Cl4O4P1)] 0.3351129 -0.4901185 -0.3078641 0.000006034 -0.000002969 0.000004848 -0.000006594 0.000014704 -0.000003679 0.000003018 0.000016331 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; Gaussian 16 GINC-CIBELES2-323 APULGAR Optimization Tetrachlorvinphos CONF118 water EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; Optimization Tetrachlorvinphos CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/water/CONF118/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7534 1.7492 1.7475 1.7419 1.6337 1.5843 1.5857 1.4868 1.3911 1.4626 1.4625 1.4805 1.4019 1.3957 1.33 1.3864 1.3904 1.0817 1.3972 1.3926 1.0814 1.0804 1.087 1.09 1.0904 1.0892 1.087 1.0897 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3745 105.6855 112.8535 101.2141 118.5586 116.1219 122.006 120.709 122.4804 122.4953 119.1383 118.2425 116.7169 120.312 122.9684 120.5187 118.1378 121.3348 121.0935 119.1001 119.7833 118.5752 121.7652 119.6443 119.5514 120.4984 119.95 121.6434 118.2366 120.1199 122.9325 114.9862 122.0795 105.4529 109.5552 110.0233 110.5362 110.3183 110.8199 110.4069 105.0678 109.6883 110.2046 110.8335 110.4924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 14 167.845 -87.2767 40.6478 -63.3717 -171.823 59.9382 121.4721 -134.2656 -4.4718 54.9173 -125.6608 -174.9877 66.0373 -56.029 -55.546 -174.3477 66.876 58.508 -120.8971 -117.3734 63.2215 6.1098 -174.9797 -177.9736 0.9369 175.645 -2.6026 -0.4121 -178.6597 3.8941 -175.5956 -176.7214 3.7889 178.5584 -1.2515 -0.3773 179.8129 -179.257 -0.6583 -1.0212 177.5775 -0.0799 179.7843 -178.6325 1.2317 179.1491 -0.7197 -1.0401 179.0911 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00108 0.00168 0.00218 0.00468 0.00709 0.01136 0.01556 0.01722 0.01825 0.02072 0.02184 0.02412 0.02606 0.02775 0.03024 0.03068 0.03331 0.04176 0.04542 0.08261 0.08286 0.08298 0.08302 0.10303 0.10626 0.11323 0.11708 0.11976 0.12102 0.12671 0.13667 0.14381 0.14779 0.14852 0.15483 0.15679 0.16136 0.17103 0.17666 0.18675 0.18849 0.18903 0.19011 0.19559 0.19595 0.19654 0.20680 0.21994 0.22942 0.25394 0.25754 0.26286 0.27781 0.28773 0.31710 0.32330 0.33356 0.33777 0.34072 0.34112 0.34553 0.34577 0.35443 0.35576 0.36193 0.36426 0.36464 0.36752 0.38835 0.42379 0.42677 0.45271 0.46384 0.47349 0.50606 0.59300 0.62877 0.92946 Angle between quadratic step and forces= 75.16 degrees. 1 2 0.00029642 0.00000008 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 3.31341 3.30547 3.30223 3.29179 3.08721 2.99387 2.99658 2.80960 2.62888 2.76387 2.76370 2.79777 2.64924 2.63757 2.51332 2.61999 2.62752 2.04419 2.64023 2.63167 2.04361 2.04158 2.05406 2.05983 2.06063 2.05823 2.05421 2.05920 1.75187 1.84456 1.96966 1.76652 2.06924 2.02671 2.12941 2.10677 2.13769 2.13795 2.07936 2.06372 2.03709 2.09984 2.14620 2.10345 2.06189 2.11769 2.11348 2.07869 2.09061 2.06953 2.12520 2.08819 2.08656 2.10309 2.09352 2.12308 2.06362 2.09649 2.14558 2.00689 2.13069 1.84050 1.91210 1.92027 1.92922 1.92542 1.93417 1.92696 1.83378 1.91442 1.92343 1.93441 1.92846 2.92945 -1.52327 0.70944 -1.10605 -2.99888 1.04612 2.12009 -2.34338 -0.07805 0.95849 -2.19320 -3.05411 1.15257 -0.97789 -0.96946 -3.04294 1.16721 1.02116 -2.11005 -2.04855 1.10342 0.10664 -3.05397 -3.10623 0.01635 3.06558 -0.04542 -0.00719 -3.11820 0.06797 -3.06472 -3.08437 0.06613 3.11643 -0.02184 -0.00658 3.13833 -3.12863 -0.01149 -0.01782 3.09931 -0.00140 3.13783 -3.11773 0.02150 3.12674 -0.01256 -0.01815 3.12573 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 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-0.00002 -0.00004 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -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 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00028 -0.00032 -0.00030 -0.00002 -0.00004 -0.00003 -0.00036 -0.00037 -0.00037 0.00011 0.00010 -0.00045 -0.00046 -0.00045 0.00086 0.00084 0.00085 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -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 -0.00001 0.00004 -0.00002 -0.00004 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00003 -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 -0.00002 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00005 0.00001 -0.00004 -0.00001 -0.00001 0.00001 -0.00028 -0.00032 -0.00030 -0.00002 -0.00004 -0.00003 -0.00036 -0.00037 -0.00037 0.00011 0.00010 -0.00045 -0.00046 -0.00045 0.00086 0.00084 0.00085 -0.00003 -0.00001 0.00001 0.00003 0.00002 0.00004 -0.00002 0.00000 -0.00005 -0.00003 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 3.31342 3.30547 3.30223 3.29179 3.08722 2.99386 2.99658 2.80960 2.62889 2.76385 2.76369 2.79776 2.64923 2.63757 2.51332 2.61999 2.62752 2.04419 2.64023 2.63168 2.04361 2.04158 2.05406 2.05983 2.06063 2.05823 2.05421 2.05921 1.75186 1.84460 1.96965 1.76648 2.06926 2.02671 2.12940 2.10676 2.13770 2.13795 2.07935 2.06372 2.03708 2.09982 2.14623 2.10345 2.06189 2.11770 2.11348 2.07869 2.09062 2.06953 2.12520 2.08819 2.08656 2.10310 2.09352 2.12308 2.06361 2.09649 2.14556 2.00689 2.13070 1.84051 1.91212 1.92026 1.92922 1.92542 1.93416 1.92701 1.83379 1.91438 1.92342 1.93440 1.92846 2.92917 -1.52358 0.70914 -1.10606 -2.99892 1.04609 2.11973 -2.34375 -0.07842 0.95860 -2.19310 -3.05456 1.15211 -0.97834 -0.96860 -3.04210 1.16806 1.02113 -2.11006 -2.04854 1.10345 0.10666 -3.05393 -3.10624 0.01636 3.06554 -0.04546 -0.00721 -3.11820 0.06797 -3.06472 -3.08438 0.06611 3.11646 -0.02182 -0.00658 3.13833 -3.12861 -0.01148 -0.01782 3.09931 -0.00140 3.13782 -3.11773 0.02150 3.12673 -0.01257 -0.01815 3.12573 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.001289 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.970140e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 5 5 5 5 6 7 8 10 10 10 11 12 13 13 14 15 15 17 18 18 18 19 19 19 12 14 16 17 6 7 8 9 11 18 19 11 12 13 17 15 14 20 16 16 21 22 23 24 25 26 27 28 1.7534 1.7492 1.7475 1.7419 1.6337 1.5843 1.5857 1.4868 1.3911 1.4626 1.4625 1.4805 1.4019 1.3957 1.33 1.3864 1.3904 1.0817 1.3972 1.3926 1.0814 1.0804 1.087 1.09 1.0904 1.0892 1.087 1.0897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 6 6 6 7 7 8 5 5 5 11 11 12 6 6 10 1 1 10 10 10 14 2 2 13 12 12 16 3 3 14 4 4 11 7 7 7 23 23 24 8 8 8 26 26 27 5 5 5 5 5 5 6 7 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 8 9 8 9 9 11 18 19 12 13 13 10 17 17 10 15 15 14 20 20 13 16 16 16 21 21 14 15 15 11 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.3745 105.6855 112.8535 101.2141 118.5586 116.1219 122.006 120.709 122.4804 122.4953 119.1383 118.2425 116.7169 120.312 122.9684 120.5187 118.1378 121.3348 121.0935 119.1001 119.7833 118.5752 121.7652 119.6443 119.5514 120.4984 119.95 121.6434 118.2366 120.1199 122.9325 114.9862 122.0795 105.4529 109.5552 110.0233 110.5362 110.3183 110.8199 110.4069 105.0678 109.6883 110.2046 110.8335 110.4924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 7 8 9 6 8 9 6 7 9 5 5 5 5 5 5 5 5 12 12 13 13 11 11 13 13 11 11 12 12 6 6 10 10 1 1 10 10 10 10 20 20 2 2 13 13 12 12 21 5 5 5 5 5 5 5 5 5 6 6 7 7 7 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 7 7 7 8 8 8 11 11 18 18 18 19 19 19 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 11 11 11 18 18 18 19 19 19 10 17 23 24 25 26 27 28 6 17 6 17 1 15 1 15 14 20 14 20 4 22 4 22 16 21 16 21 2 16 2 16 3 15 3 15 3 14 3 167.845 -87.2767 40.6478 -63.3717 -171.823 59.9382 121.4721 -134.2656 -4.4718 54.9173 -125.6608 -174.9877 66.0373 -56.029 -55.546 -174.3477 66.876 58.508 -120.8971 -117.3734 63.2215 6.1098 -174.9797 -177.9736 0.9369 175.645 -2.6026 -0.4121 -178.6597 3.8941 -175.5956 -176.7214 3.7889 178.5584 -1.2515 -0.3773 179.8129 -179.257 -0.6583 -1.0212 177.5775 -0.0799 179.7843 -178.6325 1.2317 179.1491 -0.7197 -1.0401 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0657734800 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395608325 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.279187 0.000000 5.383437 3.234759 0.000000 5.225643 7.236080 8.593799 0.000000 4.105719 6.029059 6.720147 4.240245 0.000000 3.185918 6.093782 6.715754 2.991891 1.633679 0.000000 4.873240 7.608781 8.147077 4.685128 1.584287 2.472054 0.000000 3.588157 5.891169 5.861188 5.512976 1.585722 2.565966 2.449821 0.000000 5.199731 5.407915 6.755588 4.437459 1.486777 2.601169 2.640564 2.607884 0.000000 2.745224 4.018685 4.549290 4.099901 3.178646 2.445225 4.588241 3.284668 3.490497 0.000000 3.102226 5.174679 6.026327 2.705965 2.648256 1.391142 3.804009 3.374846 3.083725 1.480514 0.000000 1.753382 4.526288 3.995784 5.122562 3.756291 3.095419 5.001814 3.287697 4.408824 1.401915 2.527329 0.000000 4.027971 2.705457 4.034578 4.765538 3.831911 3.490378 5.382727 3.971307 3.602069 1.395742 2.480398 2.401106 0.000000 4.530235 1.749177 2.750890 6.140265 4.806407 4.670901 6.371029 4.553216 4.564726 2.426074 3.767746 2.777566 1.390423 0.000000 2.699892 4.043109 2.701058 6.422247 4.738917 4.377360 6.042647 3.958739 5.222569 2.430874 3.797931 1.386440 2.783828 2.417472 0.000000 4.001784 2.754040 1.747463 6.854890 5.187047 5.025861 6.652030 4.536256 5.283499 2.802382 4.280101 2.401282 2.409773 1.397150 1.392622 0.000000 4.039439 5.672134 6.885124 1.741939 3.696865 2.360463 4.657482 4.652838 3.888229 2.470595 1.329991 3.569943 3.134052 4.472548 4.790757 5.156277 0.000000 5.797841 8.480075 9.336024 4.248088 2.648719 3.040540 1.462575 3.852293 3.300741 5.391186 4.284314 6.000566 6.166309 7.315715 7.168515 7.752571 4.761503 0.000000 4.311655 5.128950 4.985749 6.537759 2.672852 3.732787 3.713706 1.462485 3.029042 3.619184 4.173924 3.548289 3.858041 4.027474 3.721481 3.948793 5.454078 5.092838 0.000000 4.885967 2.828263 4.893991 4.440728 3.959207 3.684008 5.477565 4.449945 3.379959 2.141688 2.666005 3.381727 1.081739 2.144213 3.865275 3.389991 2.990770 6.066127 4.388648 0.000000 2.829784 4.901404 2.824364 7.254986 5.449126 5.106442 6.608418 4.455307 6.086416 3.410621 4.672005 2.147926 3.865251 3.396904 1.081432 2.147705 5.677516 7.798075 4.202682 4.946701 0.000000 4.459492 5.378807 6.723063 2.406525 4.630159 3.356057 5.700395 5.459003 4.672642 2.729961 2.112409 3.804570 3.100125 4.319467 4.856294 5.068603 1.080357 5.829747 6.087885 2.908786 5.760510 0.000000 6.462804 9.465855 10.167670 5.176982 3.515139 3.984018 2.041514 4.471172 4.229159 6.355671 5.287148 6.838822 7.177529 8.280021 7.978511 8.631604 5.782002 1.086961 5.711264 7.121889 8.521335 6.856782 0.000000 5.422194 8.523649 9.362472 3.424174 2.953805 2.719801 2.096300 4.201155 3.713718 5.140051 3.864340 5.764683 6.038004 7.272875 7.040174 7.705359 4.140520 1.090013 5.535741 5.949009 7.673219 5.205366 1.789097 0.000000 6.472602 8.311688 9.521264 4.281552 2.888167 3.456998 2.102459 4.271374 3.011475 5.611309 4.509683 6.415162 6.167354 7.335789 7.539654 7.945206 4.862633 1.090437 5.318447 5.889412 8.269491 5.875527 1.787083 1.795022 0.000000 4.257670 4.043610 4.195830 6.275326 2.922840 3.722835 4.272850 2.106180 2.949601 2.988008 3.794522 3.086300 2.928832 2.985815 3.134816 3.075143 5.007686 5.532024 1.089171 3.480531 3.810217 5.489429 6.292965 5.859278 5.645684 0.000000 4.228030 5.563500 4.748704 7.293370 3.525367 4.395806 4.386632 2.036439 4.085529 4.114047 4.822911 3.660631 4.452070 4.396154 3.578262 3.961694 6.141706 5.826967 1.087041 5.149357 3.780681 6.734005 6.345520 6.232406 6.184307 1.784875 0.000000 5.354572 5.575567 5.719114 7.059053 2.992095 4.360223 3.814879 2.097638 3.033159 4.501943 4.911890 4.595920 4.575804 4.742025 4.752875 4.814921 6.126286 5.135784 1.089684 4.920742 5.239763 6.800293 5.669115 5.763192 5.219875 1.793857 1.788418 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0865,-.4417,2.8686;-3.4756,1.2194,-2.0284;-4.685,-.5709,.379;3.2306,2.7706,.2035;1.9164,-1.1494,-.7379;2.0022,.0476,.3705;3.3114,-1.861,-.498;.9155,-2.2213,-.1348;1.598,-.6513,-2.1021;-.3356,.7614,.4374;1.1026,1.1087,.3811;-.8872,.0039,1.4801;-1.1648,1.1259,-.6244;-2.5011,.743,-.6562;-2.2149,-.3947,1.4576;-3.023,-.0311,.3833;1.5437,2.3631,.3533;4.5651,-1.1494,-.7446;-.307,-2.6302,-.8254;-.7483,1.6918,-1.4469;-2.6256,-.9814,2.2678;.8751,3.2082,.4307;5.3506,-1.885,-.5917;4.6653,-.3295,-.0334;4.5883,-.7783,-1.7697;-.9244,-1.7617,-1.051;-.8211,-3.2848,-.1262;-.0509,-3.1707,-1.7363; 0.3596642 0.1560046 0.1493267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.27D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.00D-07 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.93676374333 -2869.93676374327 0.000000000066 -2869.93676374 2 2.862383926514e+03 -1.135832884262e+04 3.343967588191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8618 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 84 IRICut= 210 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.42D-14 1.15D-09 XBig12= 2.50D+02 6.54D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.42D-14 1.15D-09 XBig12= 3.10D+01 1.06D+00. 84 vectors produced by pass 2 Test12= 4.42D-14 1.15D-09 XBig12= 3.16D-01 6.31D-02. 84 vectors produced by pass 3 Test12= 4.42D-14 1.15D-09 XBig12= 2.90D-03 5.03D-03. 84 vectors produced by pass 4 Test12= 4.42D-14 1.15D-09 XBig12= 1.30D-05 3.57D-04. 78 vectors produced by pass 5 Test12= 4.42D-14 1.15D-09 XBig12= 3.67D-08 1.41D-05. 46 vectors produced by pass 6 Test12= 4.42D-14 1.15D-09 XBig12= 6.65D-11 6.12D-07. 6 vectors produced by pass 7 Test12= 4.42D-14 1.15D-09 XBig12= 1.09D-13 2.36D-08. 1 vectors produced by pass 8 Test12= 4.42D-14 1.15D-09 XBig12= 2.04D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 551 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 282.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.333 39.581 244.547 26.361 -33.156 258.728 356.129 38.739 260.158 32.112 -43.078 285.620 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47830S 2024-01-15T17:29:33.000 -101.57488 -101.57314 -101.57024 -101.56858 -77.22027 -19.18664 -19.17382 -19.17162 -19.11291 -10.27149 -10.26929 -10.26459 -10.26456 -10.24056 -10.22857 -10.22804 -10.22597 -10.21322 -10.21259 -9.48945 -9.48768 -9.48502 -9.48285 -7.25423 -7.25246 -7.24970 -7.24744 -7.24433 -7.24369 -7.24251 -7.24196 -7.23985 -7.23934 -7.23794 -7.23715 -6.70005 -4.86261 -4.86187 -4.86092 -1.12867 -1.07369 -1.05601 -0.99604 -0.94085 -0.90224 -0.88703 -0.87727 -0.84464 -0.80257 -0.76129 -0.74625 -0.73243 -0.70396 -0.65822 -0.63916 -0.62663 -0.56940 -0.55381 -0.53739 -0.53034 -0.51222 -0.50401 -0.50000 -0.47947 -0.47451 -0.47004 -0.46304 -0.45912 -0.45393 -0.44094 -0.43723 -0.43197 -0.42125 -0.40376 -0.39134 -0.38568 -0.37648 -0.37066 -0.36634 -0.36443 -0.35247 -0.34644 -0.33623 -0.33351 -0.33071 -0.32783 -0.32558 -0.32365 -0.32110 -0.28603 -0.26767 -0.25560 -0.06199 -0.04775 -0.02844 -0.01276 -0.00303 -0.00002 0.00749 0.01339 0.01986 0.02231 0.02443 0.02774 0.03615 0.04102 0.04536 0.04912 0.05462 0.06050 0.06244 0.06792 0.07199 0.07364 0.07967 0.08109 0.08595 0.09077 0.09294 0.09444 0.09987 0.10122 0.10595 0.10651 0.10858 0.11291 0.11406 0.11746 0.11976 0.12400 0.12918 0.13165 0.13319 0.13785 0.13849 0.14391 0.14962 0.15569 0.15651 0.16260 0.16672 0.16944 0.17269 0.17610 0.17984 0.18327 0.18525 0.19503 0.19864 0.19979 0.20639 0.20677 0.20953 0.21356 0.21744 0.21937 0.22103 0.22380 0.23032 0.23503 0.23859 0.24106 0.24549 0.24993 0.25233 0.25717 0.26279 0.26639 0.27166 0.27484 0.27998 0.28134 0.28459 0.28803 0.29024 0.29922 0.30503 0.31197 0.31308 0.31778 0.32300 0.32530 0.32757 0.33214 0.34318 0.34882 0.34956 0.35769 0.36049 0.36810 0.38154 0.38408 0.40116 0.40863 0.41354 0.41953 0.42353 0.43164 0.44041 0.44565 0.44774 0.45266 0.46490 0.47042 0.47374 0.47504 0.47996 0.48207 0.48750 0.49720 0.50124 0.51554 0.51690 0.52280 0.52938 0.53868 0.54764 0.55794 0.56364 0.57397 0.57675 0.58708 0.59687 0.60067 0.60886 0.61906 0.62435 0.63705 0.63813 0.64933 0.65851 0.66308 0.66902 0.67344 0.67560 0.68099 0.68755 0.69670 0.70001 0.70588 0.71518 0.73028 0.73451 0.74643 0.75901 0.76984 0.77243 0.81388 0.82617 0.83467 0.83923 0.84747 0.85139 0.85280 0.86048 0.86353 0.87159 0.87490 0.88171 0.88703 0.88852 0.89474 0.89931 0.90587 0.91128 0.92016 0.92592 0.93267 0.94037 0.95242 0.95664 0.95792 0.96023 0.96963 0.98060 0.98773 0.99703 1.00018 1.00749 1.01434 1.02540 1.03158 1.04899 1.05456 1.07096 1.08502 1.08675 1.09564 1.11854 1.13026 1.13430 1.14829 1.16839 1.16976 1.18942 1.20288 1.22257 1.22673 1.23224 1.24189 1.25009 1.25846 1.26844 1.26949 1.28168 1.29826 1.30703 1.31505 1.32438 1.33679 1.35882 1.37725 1.39083 1.40631 1.40904 1.41084 1.46001 1.47096 1.48607 1.49362 1.52690 1.55255 1.55350 1.55978 1.56933 1.58202 1.58556 1.60466 1.61887 1.62853 1.64311 1.64882 1.66044 1.68011 1.69285 1.70291 1.70988 1.71077 1.72323 1.73084 1.74167 1.75915 1.77089 1.77546 1.79453 1.81428 1.82970 1.84750 1.85445 1.87046 1.88552 1.90475 1.91704 1.92995 1.94357 1.95336 1.99237 2.00018 2.00418 2.02181 2.04193 2.05363 2.08048 2.11528 2.13043 2.14848 2.15829 2.17114 2.17879 2.19723 2.22762 2.23877 2.25163 2.26607 2.28143 2.29368 2.32137 2.32638 2.36169 2.38009 2.41410 2.43464 2.44004 2.44429 2.46015 2.49181 2.50118 2.50662 2.51178 2.51679 2.54052 2.54652 2.55015 2.56886 2.59390 2.59840 2.60508 2.61733 2.63111 2.65351 2.67451 2.70548 2.71902 2.72422 2.74754 2.76774 2.78170 2.78552 2.80736 2.81375 2.81714 2.82656 2.83620 2.84129 2.86129 2.87360 2.88624 2.90735 2.93081 2.95424 2.97299 2.98110 3.00349 3.03481 3.04245 3.06838 3.07286 3.08282 3.08745 3.10934 3.11204 3.12631 3.14554 3.17569 3.19499 3.23740 3.28803 3.29776 3.33636 3.37852 3.43388 3.45550 3.50747 3.55679 3.59239 3.65121 3.77933 3.78933 3.80043 3.80921 3.82403 3.83490 3.92927 3.96785 4.01972 4.10722 4.13102 4.27926 4.81631 4.99330 5.03435 5.04344 5.06942 5.08442 5.13692 5.16354 5.19612 5.28147 5.41118 5.48068 5.61571 7.31503 9.76253 9.78414 9.79656 9.83487 13.95305 14.02379 14.11096 23.45730 23.66051 23.85049 23.90299 23.90611 23.92738 23.97142 24.04731 24.10142 24.20079 25.81779 25.85847 25.88171 25.95505 26.02799 26.08907 26.14296 26.32928 26.49619 26.57640 26.76089 26.83930 49.88228 49.89715 49.92326 49.94641 163.41091 215.75544 215.77546 215.79246 215.84021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.367832 0.560005 0.535084 0.330723 0.590304 -0.118185 -0.171171 -0.186345 -0.418631 0.856767 -0.695804 -0.014732 -0.957914 0.248580 -0.914103 -0.090683 -1.094132 -0.361815 -0.349743 0.207897 0.211503 0.250346 0.196743 0.202363 0.204798 0.215752 0.192643 0.201919 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl Cl P O O O O C C C C C C C C C C 0.367832 0.560005 0.535084 0.330723 0.590304 -0.118185 -0.171171 -0.186345 -0.418631 0.856767 -0.695804 -0.014732 -0.750017 0.248580 -0.702600 -0.090683 -0.843786 0.242088 0.260571 -0.00000 -2.72989910e-01 -8.90339368e-02 6.04025281e-01 3.44332573e+02 3.95809421e+01 2.44547203e+02 2.63614794e+01 -3.31564592e+01 2.58728332e+02 -9.6249 -2.1476 -0.0030 -0.0014 0.0016 8.1050 24.6160 31.7038 38.6533 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.1634 31.0707 38.6481 41.7549 61.4803 70.9864 85.2471 106.3259 113.6158 133.9636 152.0224 154.1344 192.1330 194.2602 198.2692 202.8675 224.1932 246.2445 256.5126 261.2968 330.4677 341.7985 348.8583 405.7863 418.3149 438.5354 461.0652 462.9140 496.9633 527.1004 573.6905 643.3701 649.9981 679.9177 705.2744 730.1800 759.1088 777.8275 815.6706 818.5858 861.2349 883.7786 913.1949 929.0413 1000.5432 1032.1608 1064.0227 1108.8082 1155.7356 1171.9090 1177.9489 1192.3470 1195.9466 1217.0065 1251.6085 1287.4294 1291.6987 1296.0668 1367.2621 1471.8357 1475.4484 1477.1569 1478.3147 1478.9495 1484.6223 1501.4639 1566.0634 1612.4598 1700.7606 3057.6516 3069.9087 3144.6016 3160.0442 3172.4232 3176.6786 3212.7608 3216.1389 3234.4948 7.2248 6.0818 8.9871 13.8764 9.2376 2.4816 3.0732 2.0619 1.5315 4.5208 3.6981 7.6074 18.7962 4.4381 8.0587 3.5844 3.6429 5.9188 10.3301 10.6313 20.0969 8.9004 8.9998 7.6143 7.4154 9.6994 12.3582 3.7263 8.2884 8.1868 10.4101 8.4169 8.0640 7.5195 5.7851 5.2119 8.3087 8.1147 5.9977 1.4301 6.2225 1.4945 1.4842 10.8180 11.1103 9.1057 8.4129 4.2135 2.2966 1.2533 1.2282 1.5272 1.3353 5.6746 2.3504 1.2321 3.2149 2.9306 7.2105 1.1119 1.0459 1.0608 1.0672 1.0708 2.6319 1.0831 9.9314 6.8270 9.2626 1.0290 1.0285 1.1100 1.1082 1.1078 1.1086 1.0930 1.0937 1.0953 0.0025 0.0035 0.0079 0.0143 0.0206 0.0074 0.0132 0.0137 0.0116 0.0478 0.0504 0.1065 0.4088 0.0987 0.1866 0.0869 0.1079 0.2115 0.4005 0.4277 1.2931 0.6126 0.6453 0.7387 0.7645 1.0990 1.5479 0.4705 1.2061 1.3401 2.0186 2.0527 2.0074 2.0481 1.6954 1.6372 2.8209 2.8926 2.3511 0.5646 2.7193 0.6877 0.7292 5.5013 6.5531 5.7156 5.6118 3.0521 1.8074 1.0142 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tetrachlorvinphos CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0657734800 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395608325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.279187 0.000000 5.383437 3.234759 0.000000 5.225643 7.236080 8.593799 0.000000 4.105719 6.029059 6.720147 4.240245 0.000000 3.185918 6.093782 6.715754 2.991891 1.633679 0.000000 4.873240 7.608781 8.147077 4.685128 1.584287 2.472054 0.000000 3.588157 5.891169 5.861188 5.512976 1.585722 2.565966 2.449821 0.000000 5.199731 5.407915 6.755588 4.437459 1.486777 2.601169 2.640564 2.607884 0.000000 2.745224 4.018685 4.549290 4.099901 3.178646 2.445225 4.588241 3.284668 3.490497 0.000000 3.102226 5.174679 6.026327 2.705965 2.648256 1.391142 3.804009 3.374846 3.083725 1.480514 0.000000 1.753382 4.526288 3.995784 5.122562 3.756291 3.095419 5.001814 3.287697 4.408824 1.401915 2.527329 0.000000 4.027971 2.705457 4.034578 4.765538 3.831911 3.490378 5.382727 3.971307 3.602069 1.395742 2.480398 2.401106 0.000000 4.530235 1.749177 2.750890 6.140265 4.806407 4.670901 6.371029 4.553216 4.564726 2.426074 3.767746 2.777566 1.390423 0.000000 2.699892 4.043109 2.701058 6.422247 4.738917 4.377360 6.042647 3.958739 5.222569 2.430874 3.797931 1.386440 2.783828 2.417472 0.000000 4.001784 2.754040 1.747463 6.854890 5.187047 5.025861 6.652030 4.536256 5.283499 2.802382 4.280101 2.401282 2.409773 1.397150 1.392622 0.000000 4.039439 5.672134 6.885124 1.741939 3.696865 2.360463 4.657482 4.652838 3.888229 2.470595 1.329991 3.569943 3.134052 4.472548 4.790757 5.156277 0.000000 5.797841 8.480075 9.336024 4.248088 2.648719 3.040540 1.462575 3.852293 3.300741 5.391186 4.284314 6.000566 6.166309 7.315715 7.168515 7.752571 4.761503 0.000000 4.311655 5.128950 4.985749 6.537759 2.672852 3.732787 3.713706 1.462485 3.029042 3.619184 4.173924 3.548289 3.858041 4.027474 3.721481 3.948793 5.454078 5.092838 0.000000 4.885967 2.828263 4.893991 4.440728 3.959207 3.684008 5.477565 4.449945 3.379959 2.141688 2.666005 3.381727 1.081739 2.144213 3.865275 3.389991 2.990770 6.066127 4.388648 0.000000 2.829784 4.901404 2.824364 7.254986 5.449126 5.106442 6.608418 4.455307 6.086416 3.410621 4.672005 2.147926 3.865251 3.396904 1.081432 2.147705 5.677516 7.798075 4.202682 4.946701 0.000000 4.459492 5.378807 6.723063 2.406525 4.630159 3.356057 5.700395 5.459003 4.672642 2.729961 2.112409 3.804570 3.100125 4.319467 4.856294 5.068603 1.080357 5.829747 6.087885 2.908786 5.760510 0.000000 6.462804 9.465855 10.167670 5.176982 3.515139 3.984018 2.041514 4.471172 4.229159 6.355671 5.287148 6.838822 7.177529 8.280021 7.978511 8.631604 5.782002 1.086961 5.711264 7.121889 8.521335 6.856782 0.000000 5.422194 8.523649 9.362472 3.424174 2.953805 2.719801 2.096300 4.201155 3.713718 5.140051 3.864340 5.764683 6.038004 7.272875 7.040174 7.705359 4.140520 1.090013 5.535741 5.949009 7.673219 5.205366 1.789097 0.000000 6.472602 8.311688 9.521264 4.281552 2.888167 3.456998 2.102459 4.271374 3.011475 5.611309 4.509683 6.415162 6.167354 7.335789 7.539654 7.945206 4.862633 1.090437 5.318447 5.889412 8.269491 5.875527 1.787083 1.795022 0.000000 4.257670 4.043610 4.195830 6.275326 2.922840 3.722835 4.272850 2.106180 2.949601 2.988008 3.794522 3.086300 2.928832 2.985815 3.134816 3.075143 5.007686 5.532024 1.089171 3.480531 3.810217 5.489429 6.292965 5.859278 5.645684 0.000000 4.228030 5.563500 4.748704 7.293370 3.525367 4.395806 4.386632 2.036439 4.085529 4.114047 4.822911 3.660631 4.452070 4.396154 3.578262 3.961694 6.141706 5.826967 1.087041 5.149357 3.780681 6.734005 6.345520 6.232406 6.184307 1.784875 0.000000 5.354572 5.575567 5.719114 7.059053 2.992095 4.360223 3.814879 2.097638 3.033159 4.501943 4.911890 4.595920 4.575804 4.742025 4.752875 4.814921 6.126286 5.135784 1.089684 4.920742 5.239763 6.800293 5.669115 5.763192 5.219875 1.793857 1.788418 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0865,-.4417,2.8686;-3.4756,1.2194,-2.0284;-4.685,-.5709,.379;3.2306,2.7706,.2035;1.9164,-1.1494,-.7379;2.0022,.0476,.3705;3.3114,-1.861,-.498;.9155,-2.2213,-.1348;1.598,-.6513,-2.1021;-.3356,.7614,.4374;1.1026,1.1087,.3811;-.8872,.0039,1.4801;-1.1648,1.1259,-.6244;-2.5011,.743,-.6562;-2.2149,-.3947,1.4576;-3.023,-.0311,.3833;1.5437,2.3631,.3533;4.5651,-1.1494,-.7446;-.307,-2.6302,-.8254;-.7483,1.6918,-1.4469;-2.6256,-.9814,2.2678;.8751,3.2082,.4307;5.3506,-1.885,-.5917;4.6653,-.3295,-.0334;4.5883,-.7783,-1.7697;-.9244,-1.7617,-1.051;-.8211,-3.2848,-.1262;-.0509,-3.1707,-1.7363; 0.3596642 0.1560046 0.1493267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.27D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.00D-07 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.93676374295 -2869.93676374301 -0.000000000060 -2869.93676374 2 2.862383926550e+03 -1.135832884307e+04 3.343967588613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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. PT916.800S 2024-01-15T17:30:14.000 -101.57488 -101.57314 -101.57024 -101.56858 -77.22027 -19.18664 -19.17382 -19.17162 -19.11291 -10.27149 -10.26929 -10.26459 -10.26456 -10.24056 -10.22857 -10.22804 -10.22597 -10.21322 -10.21259 -9.48945 -9.48768 -9.48502 -9.48285 -7.25423 -7.25246 -7.24970 -7.24744 -7.24433 -7.24369 -7.24251 -7.24196 -7.23985 -7.23934 -7.23794 -7.23715 -6.70005 -4.86261 -4.86187 -4.86092 -1.12867 -1.07369 -1.05601 -0.99604 -0.94085 -0.90224 -0.88703 -0.87727 -0.84464 -0.80257 -0.76129 -0.74625 -0.73243 -0.70396 -0.65822 -0.63916 -0.62663 -0.56940 -0.55381 -0.53739 -0.53034 -0.51222 -0.50401 -0.50000 -0.47947 -0.47451 -0.47004 -0.46304 -0.45912 -0.45393 -0.44094 -0.43723 -0.43197 -0.42125 -0.40376 -0.39134 -0.38568 -0.37648 -0.37066 -0.36634 -0.36443 -0.35247 -0.34644 -0.33623 -0.33351 -0.33071 -0.32783 -0.32558 -0.32365 -0.32110 -0.28603 -0.26767 -0.25560 -0.06199 -0.04775 -0.02844 -0.01276 -0.00303 -0.00002 0.00749 0.01339 0.01986 0.02231 0.02443 0.02774 0.03615 0.04102 0.04536 0.04912 0.05462 0.06050 0.06244 0.06792 0.07199 0.07364 0.07967 0.08109 0.08595 0.09077 0.09294 0.09444 0.09987 0.10122 0.10595 0.10651 0.10858 0.11291 0.11406 0.11746 0.11976 0.12400 0.12918 0.13165 0.13319 0.13785 0.13849 0.14391 0.14962 0.15569 0.15651 0.16260 0.16672 0.16944 0.17269 0.17610 0.17984 0.18327 0.18525 0.19503 0.19864 0.19979 0.20639 0.20677 0.20953 0.21356 0.21744 0.21937 0.22103 0.22380 0.23032 0.23503 0.23859 0.24106 0.24549 0.24993 0.25233 0.25717 0.26279 0.26639 0.27166 0.27484 0.27998 0.28134 0.28459 0.28803 0.29024 0.29922 0.30503 0.31197 0.31308 0.31778 0.32300 0.32530 0.32757 0.33214 0.34318 0.34882 0.34956 0.35769 0.36049 0.36810 0.38154 0.38408 0.40116 0.40863 0.41354 0.41953 0.42353 0.43164 0.44041 0.44565 0.44774 0.45266 0.46490 0.47042 0.47374 0.47504 0.47996 0.48207 0.48750 0.49720 0.50124 0.51554 0.51690 0.52280 0.52938 0.53868 0.54764 0.55794 0.56364 0.57397 0.57675 0.58708 0.59687 0.60067 0.60886 0.61906 0.62435 0.63705 0.63813 0.64933 0.65851 0.66308 0.66902 0.67344 0.67560 0.68099 0.68755 0.69670 0.70001 0.70588 0.71518 0.73028 0.73451 0.74643 0.75901 0.76984 0.77243 0.81388 0.82617 0.83467 0.83923 0.84747 0.85139 0.85280 0.86048 0.86353 0.87159 0.87490 0.88171 0.88703 0.88852 0.89474 0.89931 0.90587 0.91128 0.92016 0.92592 0.93267 0.94037 0.95242 0.95664 0.95792 0.96023 0.96963 0.98060 0.98773 0.99703 1.00018 1.00749 1.01434 1.02540 1.03158 1.04899 1.05456 1.07096 1.08502 1.08675 1.09564 1.11854 1.13026 1.13430 1.14829 1.16839 1.16976 1.18942 1.20288 1.22257 1.22673 1.23224 1.24189 1.25009 1.25846 1.26844 1.26949 1.28168 1.29826 1.30703 1.31505 1.32438 1.33679 1.35882 1.37725 1.39083 1.40631 1.40904 1.41084 1.46001 1.47096 1.48607 1.49362 1.52690 1.55255 1.55350 1.55978 1.56933 1.58202 1.58556 1.60466 1.61887 1.62853 1.64311 1.64882 1.66044 1.68011 1.69285 1.70291 1.70988 1.71077 1.72323 1.73084 1.74167 1.75915 1.77089 1.77546 1.79453 1.81428 1.82970 1.84750 1.85445 1.87046 1.88552 1.90475 1.91704 1.92995 1.94357 1.95336 1.99237 2.00018 2.00418 2.02181 2.04193 2.05363 2.08048 2.11528 2.13043 2.14848 2.15829 2.17114 2.17879 2.19723 2.22762 2.23877 2.25163 2.26607 2.28143 2.29368 2.32137 2.32638 2.36169 2.38009 2.41410 2.43464 2.44004 2.44429 2.46015 2.49181 2.50118 2.50662 2.51178 2.51679 2.54052 2.54652 2.55015 2.56886 2.59390 2.59840 2.60508 2.61733 2.63111 2.65351 2.67451 2.70548 2.71902 2.72422 2.74754 2.76774 2.78170 2.78552 2.80736 2.81375 2.81714 2.82656 2.83620 2.84129 2.86129 2.87360 2.88624 2.90735 2.93081 2.95424 2.97299 2.98110 3.00349 3.03481 3.04245 3.06838 3.07286 3.08282 3.08745 3.10934 3.11204 3.12631 3.14554 3.17569 3.19499 3.23740 3.28803 3.29776 3.33636 3.37852 3.43388 3.45550 3.50747 3.55679 3.59239 3.65121 3.77933 3.78933 3.80043 3.80921 3.82403 3.83490 3.92927 3.96785 4.01972 4.10722 4.13102 4.27926 4.81631 4.99330 5.03435 5.04344 5.06942 5.08442 5.13692 5.16354 5.19612 5.28147 5.41118 5.48068 5.61571 7.31503 9.76253 9.78414 9.79656 9.83487 13.95305 14.02379 14.11096 23.45730 23.66051 23.85049 23.90299 23.90611 23.92738 23.97142 24.04731 24.10142 24.20079 25.81779 25.85847 25.88171 25.95505 26.02799 26.08907 26.14296 26.32928 26.49619 26.57640 26.76089 26.83930 49.88228 49.89715 49.92326 49.94641 163.41091 215.75544 215.77546 215.79246 215.84021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.367832 0.560005 0.535084 0.330723 0.590304 -0.118185 -0.171171 -0.186345 -0.418631 0.856767 -0.695804 -0.014732 -0.957914 0.248580 -0.914103 -0.090683 -1.094132 -0.361815 -0.349743 0.207897 0.211503 0.250346 0.196743 0.202363 0.204798 0.215752 0.192643 0.201919 0.00000 -0.6939 -0.2263 1.5353 1.6999 -138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016 5.6534 5.4636 -11.1170 1.6412 -3.9004 1.2016 150.3133 -14.6519 17.0040 -15.0004 -39.1041 -5.3556 -10.7012 -7.7147 -11.3932 4.0010 -5734.5066 -1938.1528 -1664.5617 -105.0224 -121.9497 15.0235 30.1545 43.3347 -33.8104 -1412.0698 -1298.8949 -589.9561 0.0398 -5.4606 0.9219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2024-01-15T00:00:00.000 0 Wavefunction Tetrachlorvinphos CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9367637 RMSD=3.193e-10 Dipole=0.3351129,-0.4901185,-0.307864 Quadrupole=4.3681033,-2.5138655,-1.8542378,-1.6381984,-0.1009457,-6.69502 PG=C01 [X(C10H9Cl4O4P1)] 0 0.0916058721 -2.207929836 -1.592951676 0 3.1662662367 2.2569607938 1.5755505303 0 4.3640654157 -0.7381367849 1.3340247604 0 -2.7729855042 2.05582338 -2.5530908823 0 -2.3250783486 -0.1708702058 1.0275363205 0 -2.0388880069 -0.0678179841 -0.5775754254 0 -3.7766138501 -0.80563417 1.0183531068 0 -1.4565968135 -1.3945815475 1.5401629267 0 -2.1184581879 1.1203820682 1.7349837904 0 0.3744073272 0.3260425228 -0.5754742509 0 -0.9720459229 0.6626789997 -1.0908972837 0 0.9234439743 -0.9591653904 -0.6857682113 0 1.0972660652 1.2954806047 0.1214904766 0 2.3257574179 0.9971279973 0.7003438368 0 2.1421347994 -1.274863901 -0.104954697 0 2.8425073469 -0.2967990435 0.5966593315 0 -1.1817802969 1.6030419092 -2.0077424734 0 -4.9053781434 -0.080208346 0.4363109549 0 -0.4363347846 -1.2532628964 2.5784102749 0 0.6766625658 2.285745419 0.233866183 0 2.5517009886 -2.2715916915 -0.1959704991 0 -0.3691135873 2.1388206558 -2.4764479831 0 -5.7799230068 -0.6920425313 0.6420145873 0 -4.7564285471 0.0248903284 -0.638349753 0 -5.006315008 0.8963147806 0.910933759 0 0.2879595301 -0.4897878417 2.2977019354 0 0.0460645598 -2.2257695761 2.6347949959 0 -0.9106006898 -1.0070485163 3.5280743793 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tetrachlorvinphos CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 531 A 512 A 512 838 531 92 92 2282.0657734800 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395608325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.279187 0.000000 5.383437 3.234759 0.000000 5.225643 7.236080 8.593799 0.000000 4.105719 6.029059 6.720147 4.240245 0.000000 3.185918 6.093782 6.715754 2.991891 1.633679 0.000000 4.873240 7.608781 8.147077 4.685128 1.584287 2.472054 0.000000 3.588157 5.891169 5.861188 5.512976 1.585722 2.565966 2.449821 0.000000 5.199731 5.407915 6.755588 4.437459 1.486777 2.601169 2.640564 2.607884 0.000000 2.745224 4.018685 4.549290 4.099901 3.178646 2.445225 4.588241 3.284668 3.490497 0.000000 3.102226 5.174679 6.026327 2.705965 2.648256 1.391142 3.804009 3.374846 3.083725 1.480514 0.000000 1.753382 4.526288 3.995784 5.122562 3.756291 3.095419 5.001814 3.287697 4.408824 1.401915 2.527329 0.000000 4.027971 2.705457 4.034578 4.765538 3.831911 3.490378 5.382727 3.971307 3.602069 1.395742 2.480398 2.401106 0.000000 4.530235 1.749177 2.750890 6.140265 4.806407 4.670901 6.371029 4.553216 4.564726 2.426074 3.767746 2.777566 1.390423 0.000000 2.699892 4.043109 2.701058 6.422247 4.738917 4.377360 6.042647 3.958739 5.222569 2.430874 3.797931 1.386440 2.783828 2.417472 0.000000 4.001784 2.754040 1.747463 6.854890 5.187047 5.025861 6.652030 4.536256 5.283499 2.802382 4.280101 2.401282 2.409773 1.397150 1.392622 0.000000 4.039439 5.672134 6.885124 1.741939 3.696865 2.360463 4.657482 4.652838 3.888229 2.470595 1.329991 3.569943 3.134052 4.472548 4.790757 5.156277 0.000000 5.797841 8.480075 9.336024 4.248088 2.648719 3.040540 1.462575 3.852293 3.300741 5.391186 4.284314 6.000566 6.166309 7.315715 7.168515 7.752571 4.761503 0.000000 4.311655 5.128950 4.985749 6.537759 2.672852 3.732787 3.713706 1.462485 3.029042 3.619184 4.173924 3.548289 3.858041 4.027474 3.721481 3.948793 5.454078 5.092838 0.000000 4.885967 2.828263 4.893991 4.440728 3.959207 3.684008 5.477565 4.449945 3.379959 2.141688 2.666005 3.381727 1.081739 2.144213 3.865275 3.389991 2.990770 6.066127 4.388648 0.000000 2.829784 4.901404 2.824364 7.254986 5.449126 5.106442 6.608418 4.455307 6.086416 3.410621 4.672005 2.147926 3.865251 3.396904 1.081432 2.147705 5.677516 7.798075 4.202682 4.946701 0.000000 4.459492 5.378807 6.723063 2.406525 4.630159 3.356057 5.700395 5.459003 4.672642 2.729961 2.112409 3.804570 3.100125 4.319467 4.856294 5.068603 1.080357 5.829747 6.087885 2.908786 5.760510 0.000000 6.462804 9.465855 10.167670 5.176982 3.515139 3.984018 2.041514 4.471172 4.229159 6.355671 5.287148 6.838822 7.177529 8.280021 7.978511 8.631604 5.782002 1.086961 5.711264 7.121889 8.521335 6.856782 0.000000 5.422194 8.523649 9.362472 3.424174 2.953805 2.719801 2.096300 4.201155 3.713718 5.140051 3.864340 5.764683 6.038004 7.272875 7.040174 7.705359 4.140520 1.090013 5.535741 5.949009 7.673219 5.205366 1.789097 0.000000 6.472602 8.311688 9.521264 4.281552 2.888167 3.456998 2.102459 4.271374 3.011475 5.611309 4.509683 6.415162 6.167354 7.335789 7.539654 7.945206 4.862633 1.090437 5.318447 5.889412 8.269491 5.875527 1.787083 1.795022 0.000000 4.257670 4.043610 4.195830 6.275326 2.922840 3.722835 4.272850 2.106180 2.949601 2.988008 3.794522 3.086300 2.928832 2.985815 3.134816 3.075143 5.007686 5.532024 1.089171 3.480531 3.810217 5.489429 6.292965 5.859278 5.645684 0.000000 4.228030 5.563500 4.748704 7.293370 3.525367 4.395806 4.386632 2.036439 4.085529 4.114047 4.822911 3.660631 4.452070 4.396154 3.578262 3.961694 6.141706 5.826967 1.087041 5.149357 3.780681 6.734005 6.345520 6.232406 6.184307 1.784875 0.000000 5.354572 5.575567 5.719114 7.059053 2.992095 4.360223 3.814879 2.097638 3.033159 4.501943 4.911890 4.595920 4.575804 4.742025 4.752875 4.814921 6.126286 5.135784 1.089684 4.920742 5.239763 6.800293 5.669115 5.763192 5.219875 1.793857 1.788418 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0865,-.4417,2.8686;-3.4756,1.2194,-2.0284;-4.685,-.5709,.379;3.2306,2.7706,.2035;1.9164,-1.1494,-.7379;2.0022,.0476,.3705;3.3114,-1.861,-.498;.9155,-2.2213,-.1348;1.598,-.6513,-2.1021;-.3356,.7614,.4374;1.1026,1.1087,.3811;-.8872,.0039,1.4801;-1.1648,1.1259,-.6244;-2.5011,.743,-.6562;-2.2149,-.3947,1.4576;-3.023,-.0311,.3833;1.5437,2.3631,.3533;4.5651,-1.1494,-.7446;-.307,-2.6302,-.8254;-.7483,1.6918,-1.4469;-2.6256,-.9814,2.2678;.8751,3.2082,.4307;5.3506,-1.885,-.5917;4.6653,-.3295,-.0334;4.5883,-.7783,-1.7697;-.9244,-1.7617,-1.051;-.8211,-3.2848,-.1262;-.0509,-3.1707,-1.7363; 0.3596642 0.1560046 0.1493267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 512 RedAO= T EigKep= 1.27D-06 NBF= 512 NBsUse= 510 1.00D-06 EigRej= 8.00D-07 NBFU= 510 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 522 522 522 522 522 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.93676374295 -2869.93676374300 -0.000000000051 -2869.93676374 2 2.862383926550e+03 -1.135832884307e+04 3.343967588613e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246150573 LenY= 4245868081 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 4.6440 266.98 0.1176 0.000 90 93 -0.18272 90 94 -0.11861 91 93 -0.20290 92 93 0.52534 92 94 -0.35884 -2869.76610155 2 Singlet-A 4.7023 263.67 0.1248 0.000 91 93 0.48062 92 93 0.39850 92 94 0.30294 3 Singlet-A 5.1400 241.21 0.1074 0.000 90 93 0.16563 90 94 -0.18017 91 93 -0.39650 91 94 0.13479 92 93 0.18506 92 94 0.45410 92 95 0.11043 4 Singlet-A 5.2884 234.45 0.0045 0.000 90 93 0.20530 90 94 0.12992 91 94 -0.28351 91 95 -0.20785 92 95 0.54147 5 Singlet-A 5.3346 232.42 0.0232 0.000 90 93 -0.31147 90 94 -0.10378 91 93 0.12354 91 94 0.47716 91 95 -0.14649 92 95 0.31489 92 96 0.11903 6 Singlet-A 5.6494 219.46 0.0933 0.000 90 93 0.17261 90 95 0.22436 91 94 0.11209 91 95 0.58752 92 95 0.19445 7 Singlet-A 5.7610 215.21 0.6756 0.000 90 93 0.42211 91 93 0.11128 91 94 0.33173 91 95 -0.17234 91 96 -0.10235 92 94 -0.20900 92 96 -0.27081 8 Singlet-A 5.9141 209.64 0.0455 0.000 90 93 0.23326 90 94 -0.30791 91 96 -0.19107 92 96 0.49572 92 98 -0.11165 9 Singlet-A 5.9916 206.93 0.0567 0.000 90 94 0.43315 91 93 -0.12270 91 94 0.14980 91 96 0.15850 92 96 0.22814 92 97 0.31660 92 98 -0.19116 92 99 -0.10361 10 Singlet-A 6.1032 203.15 0.0230 0.000 90 94 0.17024 90 95 0.46816 91 95 -0.11387 92 95 -0.15534 92 96 0.14385 92 97 -0.12916 92 98 0.29703 92 99 -0.14958 PT21548.400S 2024-01-15T17:45:23.000 -101.57488 -101.57314 -101.57024 -101.56858 -77.22027 -19.18664 -19.17382 -19.17162 -19.11291 -10.27149 -10.26929 -10.26459 -10.26456 -10.24056 -10.22857 -10.22804 -10.22597 -10.21322 -10.21259 -9.48945 -9.48768 -9.48502 -9.48285 -7.25423 -7.25246 -7.24970 -7.24744 -7.24433 -7.24369 -7.24251 -7.24196 -7.23985 -7.23934 -7.23794 -7.23715 -6.70005 -4.86261 -4.86187 -4.86092 -1.12867 -1.07369 -1.05601 -0.99604 -0.94085 -0.90224 -0.88703 -0.87727 -0.84464 -0.80257 -0.76129 -0.74625 -0.73243 -0.70396 -0.65822 -0.63916 -0.62663 -0.56940 -0.55381 -0.53739 -0.53034 -0.51222 -0.50401 -0.50000 -0.47947 -0.47451 -0.47004 -0.46304 -0.45912 -0.45393 -0.44094 -0.43723 -0.43197 -0.42125 -0.40376 -0.39134 -0.38568 -0.37648 -0.37066 -0.36634 -0.36443 -0.35247 -0.34644 -0.33623 -0.33351 -0.33071 -0.32783 -0.32558 -0.32365 -0.32110 -0.28603 -0.26767 -0.25560 -0.06199 -0.04775 -0.02844 -0.01276 -0.00303 -0.00002 0.00749 0.01339 0.01986 0.02231 0.02443 0.02774 0.03615 0.04102 0.04536 0.04912 0.05462 0.06050 0.06244 0.06792 0.07199 0.07364 0.07967 0.08109 0.08595 0.09077 0.09294 0.09444 0.09987 0.10122 0.10595 0.10651 0.10858 0.11291 0.11406 0.11746 0.11976 0.12400 0.12918 0.13165 0.13319 0.13785 0.13849 0.14391 0.14962 0.15569 0.15651 0.16260 0.16672 0.16944 0.17269 0.17610 0.17984 0.18327 0.18525 0.19503 0.19864 0.19979 0.20639 0.20677 0.20953 0.21356 0.21744 0.21937 0.22103 0.22380 0.23032 0.23503 0.23859 0.24106 0.24549 0.24993 0.25233 0.25717 0.26279 0.26639 0.27166 0.27484 0.27998 0.28134 0.28459 0.28803 0.29024 0.29922 0.30503 0.31197 0.31308 0.31778 0.32300 0.32530 0.32757 0.33214 0.34318 0.34882 0.34956 0.35769 0.36049 0.36810 0.38154 0.38408 0.40116 0.40863 0.41354 0.41953 0.42353 0.43164 0.44041 0.44565 0.44774 0.45266 0.46490 0.47042 0.47374 0.47504 0.47996 0.48207 0.48750 0.49720 0.50124 0.51554 0.51690 0.52280 0.52938 0.53868 0.54764 0.55794 0.56364 0.57397 0.57675 0.58708 0.59687 0.60067 0.60886 0.61906 0.62435 0.63705 0.63813 0.64933 0.65851 0.66308 0.66902 0.67344 0.67560 0.68099 0.68755 0.69670 0.70001 0.70588 0.71518 0.73028 0.73451 0.74643 0.75901 0.76984 0.77243 0.81388 0.82617 0.83467 0.83923 0.84747 0.85139 0.85280 0.86048 0.86353 0.87159 0.87490 0.88171 0.88703 0.88852 0.89474 0.89931 0.90587 0.91128 0.92016 0.92592 0.93267 0.94037 0.95242 0.95664 0.95792 0.96023 0.96963 0.98060 0.98773 0.99703 1.00018 1.00749 1.01434 1.02540 1.03158 1.04899 1.05456 1.07096 1.08502 1.08675 1.09564 1.11854 1.13026 1.13430 1.14829 1.16839 1.16976 1.18942 1.20288 1.22257 1.22673 1.23224 1.24189 1.25009 1.25846 1.26844 1.26949 1.28168 1.29826 1.30703 1.31505 1.32438 1.33679 1.35882 1.37725 1.39083 1.40631 1.40904 1.41084 1.46001 1.47096 1.48607 1.49362 1.52690 1.55255 1.55350 1.55978 1.56933 1.58202 1.58556 1.60466 1.61887 1.62853 1.64311 1.64882 1.66044 1.68011 1.69285 1.70291 1.70988 1.71077 1.72323 1.73084 1.74167 1.75915 1.77089 1.77546 1.79453 1.81428 1.82970 1.84750 1.85445 1.87046 1.88552 1.90475 1.91704 1.92995 1.94357 1.95336 1.99237 2.00018 2.00418 2.02181 2.04193 2.05363 2.08048 2.11528 2.13043 2.14848 2.15829 2.17114 2.17879 2.19723 2.22762 2.23877 2.25163 2.26607 2.28143 2.29368 2.32137 2.32638 2.36169 2.38009 2.41410 2.43464 2.44004 2.44429 2.46015 2.49181 2.50118 2.50662 2.51178 2.51679 2.54052 2.54652 2.55015 2.56886 2.59390 2.59840 2.60508 2.61733 2.63111 2.65351 2.67451 2.70548 2.71902 2.72422 2.74754 2.76774 2.78170 2.78552 2.80736 2.81375 2.81714 2.82656 2.83620 2.84129 2.86129 2.87360 2.88624 2.90735 2.93081 2.95424 2.97299 2.98110 3.00349 3.03481 3.04245 3.06838 3.07286 3.08282 3.08745 3.10934 3.11204 3.12631 3.14554 3.17569 3.19499 3.23740 3.28803 3.29776 3.33636 3.37852 3.43388 3.45550 3.50747 3.55679 3.59239 3.65121 3.77933 3.78933 3.80043 3.80921 3.82403 3.83490 3.92927 3.96785 4.01972 4.10722 4.13102 4.27926 4.81631 4.99330 5.03435 5.04344 5.06942 5.08442 5.13692 5.16354 5.19612 5.28147 5.41118 5.48068 5.61571 7.31503 9.76253 9.78414 9.79656 9.83487 13.95305 14.02379 14.11096 23.45730 23.66051 23.85049 23.90299 23.90611 23.92738 23.97142 24.04731 24.10142 24.20079 25.81779 25.85847 25.88171 25.95505 26.02799 26.08907 26.14296 26.32928 26.49619 26.57640 26.76089 26.83930 49.88228 49.89715 49.92326 49.94641 163.41091 215.75544 215.77546 215.79246 215.84021 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 0.367832 0.560005 0.535084 0.330723 0.590304 -0.118185 -0.171171 -0.186345 -0.418631 0.856767 -0.695804 -0.014732 -0.957914 0.248580 -0.914103 -0.090683 -1.094132 -0.361815 -0.349743 0.207897 0.211503 0.250346 0.196743 0.202363 0.204798 0.215752 0.192643 0.201919 0.00000 -0.6939 -0.2263 1.5353 1.6999 -138.1512 -138.3409 -154.9215 1.6412 -3.9004 1.2016 5.6534 5.4636 -11.1170 1.6412 -3.9004 1.2016 150.3133 -14.6519 17.0040 -15.0004 -39.1041 -5.3556 -10.7012 -7.7147 -11.3932 4.0010 -5734.5066 -1938.1528 -1664.5617 -105.0224 -121.9497 15.0235 30.1545 43.3347 -33.8104 -1412.0698 -1298.8949 -589.9561 0.0398 -5.4606 0.9219 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2024-01-15T00:00:00.000 0 Electronic spectrum Tetrachlorvinphos CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2869.9367637 RMSD=1.379e-10 PG=C01 [X(C10H9Cl4O4P1)] 0 0.0916058721 -2.207929836 -1.592951676 0 3.1662662367 2.2569607938 1.5755505303 0 4.3640654157 -0.7381367849 1.3340247604 0 -2.7729855042 2.05582338 -2.5530908823 0 -2.3250783486 -0.1708702058 1.0275363205 0 -2.0388880069 -0.0678179841 -0.5775754254 0 -3.7766138501 -0.80563417 1.0183531068 0 -1.4565968135 -1.3945815475 1.5401629267 0 -2.1184581879 1.1203820682 1.7349837904 0 0.3744073272 0.3260425228 -0.5754742509 0 -0.9720459229 0.6626789997 -1.0908972837 0 0.9234439743 -0.9591653904 -0.6857682113 0 1.0972660652 1.2954806047 0.1214904766 0 2.3257574179 0.9971279973 0.7003438368 0 2.1421347994 -1.274863901 -0.104954697 0 2.8425073469 -0.2967990435 0.5966593315 0 -1.1817802969 1.6030419092 -2.0077424734 0 -4.9053781434 -0.080208346 0.4363109549 0 -0.4363347846 -1.2532628964 2.5784102749 0 0.6766625658 2.285745419 0.233866183 0 2.5517009886 -2.2715916915 -0.1959704991 0 -0.3691135873 2.1388206558 -2.4764479831 0 -5.7799230068 -0.6920425313 0.6420145873 0 -4.7564285471 0.0248903284 -0.638349753 0 -5.006315008 0.8963147806 0.910933759 0 0.2879595301 -0.4897878417 2.2977019354 0 0.0460645598 -2.2257695761 2.6347949959 0 -0.9106006898 -1.0070485163 3.5280743793 Gaussian 16 15-Jan-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C10H9Cl4O4P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0916,-2.2079,-1.593;3.1663,2.257,1.5756;4.3641,-.7381,1.334;-2.773,2.0558,-2.5531;-2.3251,-.1709,1.0275;-2.0389,-.0678,-.5776;-3.7766,-.8056,1.0184;-1.4566,-1.3946,1.5402;-2.1185,1.1204,1.735;.3744,.326,-.5755;-.972,.6627,-1.0909;.9234,-.9592,-.6858;1.0973,1.2955,.1215;2.3258,.9971,.7003;2.1421,-1.2749,-.105;2.8425,-.2968,.5967;-1.1818,1.603,-2.0077;-4.9054,-.0802,.4363;-.4363,-1.2533,2.5784;.6767,2.2857,.2339;2.5517,-2.2716,-.196;-.3691,2.1388,-2.4764;-5.7799,-.692,.642;-4.7564,.0249,-.6383;-5.0063,.8963,.9109;.288,-.4898,2.2977;.0461,-2.2258,2.6348;-.9106,-1.007,3.5281; oldchk=/home/apulgar/almacen/pesticidas/G1/Tetrachlorvinphos/gaussian/water/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tetrachlorvinphos CONF118 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 35 35 35 35 31 16 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 976 A 862 A 862 1283 976 92 92 2282.0657734800 28 28 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0395608325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.279187 0.000000 5.383437 3.234759 0.000000 5.225643 7.236080 8.593799 0.000000 4.105719 6.029059 6.720147 4.240245 0.000000 3.185918 6.093782 6.715754 2.991891 1.633679 0.000000 4.873240 7.608781 8.147077 4.685128 1.584287 2.472054 0.000000 3.588157 5.891169 5.861188 5.512976 1.585722 2.565966 2.449821 0.000000 5.199731 5.407915 6.755588 4.437459 1.486777 2.601169 2.640564 2.607884 0.000000 2.745224 4.018685 4.549290 4.099901 3.178646 2.445225 4.588241 3.284668 3.490497 0.000000 3.102226 5.174679 6.026327 2.705965 2.648256 1.391142 3.804009 3.374846 3.083725 1.480514 0.000000 1.753382 4.526288 3.995784 5.122562 3.756291 3.095419 5.001814 3.287697 4.408824 1.401915 2.527329 0.000000 4.027971 2.705457 4.034578 4.765538 3.831911 3.490378 5.382727 3.971307 3.602069 1.395742 2.480398 2.401106 0.000000 4.530235 1.749177 2.750890 6.140265 4.806407 4.670901 6.371029 4.553216 4.564726 2.426074 3.767746 2.777566 1.390423 0.000000 2.699892 4.043109 2.701058 6.422247 4.738917 4.377360 6.042647 3.958739 5.222569 2.430874 3.797931 1.386440 2.783828 2.417472 0.000000 4.001784 2.754040 1.747463 6.854890 5.187047 5.025861 6.652030 4.536256 5.283499 2.802382 4.280101 2.401282 2.409773 1.397150 1.392622 0.000000 4.039439 5.672134 6.885124 1.741939 3.696865 2.360463 4.657482 4.652838 3.888229 2.470595 1.329991 3.569943 3.134052 4.472548 4.790757 5.156277 0.000000 5.797841 8.480075 9.336024 4.248088 2.648719 3.040540 1.462575 3.852293 3.300741 5.391186 4.284314 6.000566 6.166309 7.315715 7.168515 7.752571 4.761503 0.000000 4.311655 5.128950 4.985749 6.537759 2.672852 3.732787 3.713706 1.462485 3.029042 3.619184 4.173924 3.548289 3.858041 4.027474 3.721481 3.948793 5.454078 5.092838 0.000000 4.885967 2.828263 4.893991 4.440728 3.959207 3.684008 5.477565 4.449945 3.379959 2.141688 2.666005 3.381727 1.081739 2.144213 3.865275 3.389991 2.990770 6.066127 4.388648 0.000000 2.829784 4.901404 2.824364 7.254986 5.449126 5.106442 6.608418 4.455307 6.086416 3.410621 4.672005 2.147926 3.865251 3.396904 1.081432 2.147705 5.677516 7.798075 4.202682 4.946701 0.000000 4.459492 5.378807 6.723063 2.406525 4.630159 3.356057 5.700395 5.459003 4.672642 2.729961 2.112409 3.804570 3.100125 4.319467 4.856294 5.068603 1.080357 5.829747 6.087885 2.908786 5.760510 0.000000 6.462804 9.465855 10.167670 5.176982 3.515139 3.984018 2.041514 4.471172 4.229159 6.355671 5.287148 6.838822 7.177529 8.280021 7.978511 8.631604 5.782002 1.086961 5.711264 7.121889 8.521335 6.856782 0.000000 5.422194 8.523649 9.362472 3.424174 2.953805 2.719801 2.096300 4.201155 3.713718 5.140051 3.864340 5.764683 6.038004 7.272875 7.040174 7.705359 4.140520 1.090013 5.535741 5.949009 7.673219 5.205366 1.789097 0.000000 6.472602 8.311688 9.521264 4.281552 2.888167 3.456998 2.102459 4.271374 3.011475 5.611309 4.509683 6.415162 6.167354 7.335789 7.539654 7.945206 4.862633 1.090437 5.318447 5.889412 8.269491 5.875527 1.787083 1.795022 0.000000 4.257670 4.043610 4.195830 6.275326 2.922840 3.722835 4.272850 2.106180 2.949601 2.988008 3.794522 3.086300 2.928832 2.985815 3.134816 3.075143 5.007686 5.532024 1.089171 3.480531 3.810217 5.489429 6.292965 5.859278 5.645684 0.000000 4.228030 5.563500 4.748704 7.293370 3.525367 4.395806 4.386632 2.036439 4.085529 4.114047 4.822911 3.660631 4.452070 4.396154 3.578262 3.961694 6.141706 5.826967 1.087041 5.149357 3.780681 6.734005 6.345520 6.232406 6.184307 1.784875 0.000000 5.354572 5.575567 5.719114 7.059053 2.992095 4.360223 3.814879 2.097638 3.033159 4.501943 4.911890 4.595920 4.575804 4.742025 4.752875 4.814921 6.126286 5.135784 1.089684 4.920742 5.239763 6.800293 5.669115 5.763192 5.219875 1.793857 1.788418 0.000000 C10H9Cl4O4P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8903609999999 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;1;2;3;4;6;7;8;9;5;20;21;22;23;24;25;26;27;28/rA:28nCl0Cl0Cl0Cl0P0O0O0O0O0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0865,-.4417,2.8686;-3.4756,1.2194,-2.0284;-4.685,-.5709,.379;3.2306,2.7706,.2035;1.9164,-1.1494,-.7379;2.0022,.0476,.3705;3.3114,-1.861,-.498;.9155,-2.2213,-.1348;1.598,-.6513,-2.1021;-.3356,.7614,.4374;1.1026,1.1087,.3811;-.8872,.0039,1.4801;-1.1648,1.1259,-.6244;-2.5011,.743,-.6562;-2.2149,-.3947,1.4576;-3.023,-.0311,.3833;1.5437,2.3631,.3533;4.5651,-1.1494,-.7446;-.307,-2.6302,-.8254;-.7483,1.6918,-1.4469;-2.6256,-.9814,2.2678;.8751,3.2082,.4307;5.3506,-1.885,-.5917;4.6653,-.3295,-.0334;4.5883,-.7783,-1.7697;-.9244,-1.7617,-1.051;-.8211,-3.2848,-.1262;-.0509,-3.1707,-1.7363; 0.3596642 0.1560046 0.1493267 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 862 RedAO= T EigKep= 1.32D-06 NBF= 862 NBsUse= 858 1.00D-06 EigRej= 9.62D-07 NBFU= 858 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 960 960 960 960 960 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -2869.93952476948 -2870.04496279461 -0.105438025133 -2870.04447121635 0.000491578263 -2870.04692251230 -0.002451295952 -2870.04699719601 -0.000074683715 -2870.04700437600 -0.000007179989 -2870.04700589987 -0.000001523867 -2870.04700594857 -0.000000048704 -2870.04700595686 -0.000000008290 -2870.04700595841 -0.000000001543 -2870.04700595856 -0.000000000156 -2870.04700595839 0.000000000170 -2870.04700596 12 2.862017654202e+03 -1.135888424304e+04 3.344779018712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244795577 LenY= 4243842025 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. PT23107.200S 2024-01-15T18:01:33.000 -101.57245 -101.57075 -101.56795 -101.56631 -77.20024 -19.18446 -19.17155 -19.16933 -19.10841 -10.26846 -10.26627 -10.26170 -10.26165 -10.23721 -10.22593 -10.22534 -10.22331 -10.21056 -10.20995 -9.48711 -9.48540 -9.48288 -9.48051 -7.25113 -7.24943 -7.24681 -7.24438 -7.24239 -7.24175 -7.24064 -7.24008 -7.23811 -7.23759 -7.23598 -7.23526 -6.67583 -4.83906 -4.83817 -4.83666 -1.11971 -1.06719 -1.04961 -0.98665 -0.93688 -0.89836 -0.88309 -0.87361 -0.84152 -0.79904 -0.75759 -0.74185 -0.72915 -0.70080 -0.65489 -0.63402 -0.62384 -0.56580 -0.55002 -0.53309 -0.52691 -0.50884 -0.50115 -0.49613 -0.47716 -0.47214 -0.46814 -0.46123 -0.45644 -0.45211 -0.43854 -0.43531 -0.42882 -0.41844 -0.40116 -0.39007 -0.38297 -0.37436 -0.36877 -0.36522 -0.36310 -0.35072 -0.34503 -0.33495 -0.33233 -0.32971 -0.32643 -0.32432 -0.32235 -0.31973 -0.28462 -0.26634 -0.25407 -0.06201 -0.04830 -0.02922 -0.01234 -0.00342 -0.00098 0.00665 0.01287 0.01855 0.02103 0.02280 0.02654 0.03470 0.03900 0.04381 0.04777 0.05150 0.05877 0.06124 0.06626 0.07024 0.07144 0.07775 0.07930 0.08386 0.08986 0.09117 0.09192 0.09767 0.09925 0.10284 0.10431 0.10678 0.11019 0.11131 0.11226 0.11750 0.12227 0.12539 0.12845 0.13063 0.13294 0.13479 0.14051 0.14599 0.14832 0.15175 0.15902 0.16016 0.16363 0.16828 0.17374 0.17436 0.17572 0.17756 0.18827 0.19058 0.19546 0.19718 0.19887 0.20104 0.20344 0.20719 0.20872 0.21326 0.21648 0.22221 0.22610 0.22821 0.23099 0.23294 0.23747 0.23779 0.24227 0.24304 0.25209 0.25794 0.25889 0.26119 0.26256 0.26670 0.26941 0.27425 0.27951 0.28096 0.28608 0.28847 0.29056 0.29388 0.30067 0.30352 0.30848 0.30964 0.31423 0.31633 0.31912 0.32422 0.32790 0.33046 0.33427 0.33939 0.34137 0.34423 0.34558 0.35317 0.35749 0.36084 0.36744 0.37109 0.37602 0.37940 0.38277 0.38661 0.39003 0.39456 0.39649 0.39985 0.40756 0.40985 0.41292 0.41531 0.42324 0.42793 0.42874 0.43193 0.44226 0.44465 0.44928 0.45394 0.45739 0.45994 0.46263 0.46648 0.47439 0.48293 0.49108 0.49383 0.49593 0.50025 0.50432 0.50757 0.51375 0.52099 0.52349 0.53063 0.53377 0.53814 0.54340 0.55002 0.55281 0.55783 0.55914 0.56740 0.57128 0.57743 0.57937 0.58527 0.58981 0.59260 0.59834 0.59914 0.60513 0.60851 0.61191 0.62156 0.62575 0.62891 0.63268 0.63542 0.64691 0.65058 0.65227 0.65849 0.66455 0.66861 0.67969 0.68002 0.68661 0.69297 0.69784 0.71267 0.71721 0.72502 0.73137 0.73613 0.74032 0.74879 0.75586 0.75840 0.76533 0.77713 0.78409 0.79211 0.80301 0.80526 0.80905 0.81334 0.82757 0.83068 0.83292 0.83845 0.84635 0.85327 0.85913 0.86554 0.87217 0.87739 0.88761 0.89067 0.90347 0.90649 0.91318 0.92912 0.93863 0.94715 0.95486 0.95956 0.96569 0.97478 0.98037 0.98624 0.99081 0.99762 1.00440 1.00980 1.01083 1.02064 1.02591 1.03246 1.03726 1.04049 1.04797 1.05369 1.06936 1.07028 1.07952 1.08164 1.09547 1.09954 1.10267 1.10812 1.10866 1.11338 1.11785 1.12228 1.13072 1.13546 1.14113 1.14506 1.14587 1.15083 1.15455 1.15702 1.15977 1.16782 1.17379 1.17641 1.18706 1.18766 1.19308 1.19367 1.20105 1.20790 1.21405 1.21635 1.22365 1.22568 1.23322 1.23952 1.24286 1.25237 1.25547 1.25907 1.26544 1.27118 1.27350 1.28146 1.28783 1.28857 1.29320 1.30059 1.30686 1.30776 1.31656 1.32015 1.32263 1.32594 1.33156 1.33725 1.34477 1.35258 1.35933 1.36394 1.36546 1.37671 1.38300 1.39158 1.39437 1.39669 1.40170 1.41329 1.42184 1.42446 1.43689 1.44019 1.44509 1.45264 1.45834 1.46538 1.48354 1.48727 1.49877 1.50303 1.51073 1.51881 1.53129 1.53846 1.55118 1.55790 1.57707 1.59034 1.59881 1.60511 1.62450 1.63419 1.64999 1.65758 1.66734 1.67332 1.68448 1.69352 1.69817 1.72741 1.73453 1.74137 1.75263 1.78159 1.78975 1.80367 1.80948 1.82390 1.83134 1.84490 1.85192 1.86177 1.88113 1.89174 1.90316 1.91246 1.91800 1.92603 1.92822 1.94104 1.95157 1.96688 1.96875 1.97337 1.98431 1.99732 2.00464 2.00940 2.02431 2.03486 2.04156 2.04899 2.05746 2.06214 2.07256 2.08027 2.08327 2.09260 2.09552 2.10051 2.10623 2.11034 2.11430 2.12733 2.13847 2.14059 2.14171 2.14914 2.16063 2.16936 2.17481 2.18061 2.18355 2.19106 2.20984 2.21481 2.22689 2.23633 2.24215 2.24385 2.24620 2.25736 2.27106 2.27700 2.27851 2.28440 2.30256 2.30472 2.31553 2.32545 2.33858 2.34840 2.35858 2.37219 2.39663 2.40196 2.41411 2.42623 2.43416 2.44484 2.45870 2.47531 2.48862 2.50228 2.51497 2.52086 2.54302 2.56048 2.59296 2.62279 2.63877 2.65728 2.66599 2.67074 2.68385 2.68847 2.70894 2.71823 2.74572 2.75725 2.77551 2.78270 2.79957 2.80754 2.82116 2.82174 2.83887 2.85736 2.86383 2.86872 2.88280 2.90243 2.91787 2.92454 2.92932 2.94012 2.94678 2.96707 2.97529 2.98198 2.99389 3.00311 3.00797 3.02200 3.02499 3.03671 3.05248 3.07101 3.07518 3.09003 3.09789 3.10841 3.11611 3.13463 3.14737 3.15661 3.16557 3.19082 3.19255 3.21402 3.22203 3.23657 3.24536 3.25362 3.27172 3.27775 3.30701 3.31155 3.31505 3.33478 3.33969 3.34936 3.35755 3.36881 3.38040 3.39346 3.40695 3.42185 3.43492 3.44920 3.45956 3.46317 3.48596 3.51134 3.51732 3.52586 3.53564 3.55002 3.55159 3.57388 3.58009 3.59159 3.59752 3.60229 3.60699 3.63391 3.64104 3.65316 3.65863 3.66210 3.66772 3.67873 3.68481 3.69224 3.70198 3.70761 3.73404 3.73984 3.75944 3.77859 3.78062 3.79502 3.80738 3.81964 3.83935 3.84706 3.86682 3.89345 3.92145 3.94299 3.96100 4.00307 4.03513 4.04987 4.08029 4.12035 4.15196 4.17002 4.18807 4.20896 4.22606 4.23513 4.24241 4.24774 4.26539 4.27275 4.29289 4.30270 4.32085 4.33571 4.33663 4.33917 4.35727 4.36558 4.38411 4.40770 4.43796 4.44321 4.45197 4.45746 4.46553 4.47415 4.47910 4.49444 4.50828 4.51356 4.52609 4.54750 4.56893 4.59101 4.66265 4.68303 4.72134 4.73238 4.75744 4.78552 4.88074 4.92233 4.95879 5.02011 5.04283 5.04948 5.05403 5.07147 5.08459 5.09854 5.10919 5.12085 5.13126 5.13821 5.15984 5.16460 5.16746 5.17030 5.19129 5.20521 5.20649 5.21423 5.22565 5.24303 5.24976 5.25463 5.26740 5.27322 5.28568 5.29227 5.30672 5.31835 5.32042 5.33348 5.34134 5.35647 5.37031 5.38773 5.40713 5.42556 5.43783 5.47287 5.49067 5.51589 5.52184 5.54549 5.57127 5.58788 5.60410 5.63019 5.66951 5.71765 5.72759 5.74809 5.76365 5.76989 5.81309 5.81687 5.82220 5.83755 5.83981 5.85546 5.87634 5.87880 5.90991 5.95846 5.96736 6.00428 6.01522 6.12028 6.19840 6.26614 6.35488 6.36758 6.43676 6.47953 6.55669 6.68061 7.10869 7.12973 7.13220 7.15093 7.16589 7.20449 7.24481 7.25555 7.27169 7.27792 7.28264 7.28508 7.29041 7.33512 7.34035 7.35711 7.38153 7.40090 7.42980 7.43604 7.46484 7.48683 7.56741 7.59873 7.60992 7.62574 7.67434 7.81409 7.83496 7.84926 7.87301 7.89615 7.90753 7.92148 7.93678 7.94833 7.95453 7.96701 8.03091 8.10824 8.12545 8.15162 8.22581 8.24839 8.30954 8.38073 8.39191 8.42913 8.48946 8.67233 9.34465 9.99363 10.03657 10.11023 10.14477 14.14972 14.24179 14.26794 14.36835 14.37503 14.38627 14.40163 14.41277 14.42519 14.43059 14.45300 14.47570 14.50801 14.52070 14.53076 14.57680 14.66251 14.80401 14.84364 14.86521 14.90923 15.02248 15.14262 23.86619 24.23267 24.25952 24.27343 24.86844 24.95049 25.29183 25.38050 25.70797 25.75660 25.95429 25.99128 26.19391 26.31884 26.52098 26.83628 27.01897 27.27989 27.86384 27.96388 28.49314 28.64262 50.12444 50.15185 50.16292 50.23464 164.62234 216.00761 216.05032 216.12839 216.16767 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H -0.787524 -0.349579 -0.346432 -0.345567 1.004053 -0.622392 -0.494034 -0.406229 -0.621114 0.756226 1.211286 0.751559 -0.875731 0.352578 -0.807046 0.709984 -0.455595 -0.147489 -0.247520 0.176436 0.177372 0.187899 0.172176 0.195888 0.189223 0.266607 0.171091 0.183875 -0.00000 -0.5883 -0.4128 1.7724 1.9125 -137.7511 -137.2252 -154.2701 0.8015 -3.4315 0.9592 5.3310 5.8569 -11.1880 0.8015 -3.4315 0.9592 149.3754 -17.2666 16.5975 -12.8880 -40.4143 -3.6812 -10.1792 -7.4483 -10.4743 3.3416 -5734.8291 -1926.7732 -1660.3047 -115.2491 -116.7704 5.6183 28.3794 41.2102 -32.5476 -1402.3387 -1296.6409 -589.0683 0.9114 -5.5265 1.0705 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-323 APULGAR 2024-01-15T00:00:00.000 0 Single Point Tetrachlorvinphos CONF118 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2870.047006 RMSD=7.733e-09 Dipole=0.2947332,-0.6061902,-0.3344376 Quadrupole=4.2611825,-2.2515484,-2.0096341,-0.9121993,-0.2940912,-6.6896018 PG=C01 [X(C10H9Cl4O4P1)] 0 0.0916058721 -2.207929836 -1.592951676 0 3.1662662367 2.2569607938 1.5755505303 0 4.3640654157 -0.7381367849 1.3340247604 0 -2.7729855042 2.05582338 -2.5530908823 0 -2.3250783486 -0.1708702058 1.0275363205 0 -2.0388880069 -0.0678179841 -0.5775754254 0 -3.7766138501 -0.80563417 1.0183531068 0 -1.4565968135 -1.3945815475 1.5401629267 0 -2.1184581879 1.1203820682 1.7349837904 0 0.3744073272 0.3260425228 -0.5754742509 0 -0.9720459229 0.6626789997 -1.0908972837 0 0.9234439743 -0.9591653904 -0.6857682113 0 1.0972660652 1.2954806047 0.1214904766 0 2.3257574179 0.9971279973 0.7003438368 0 2.1421347994 -1.274863901 -0.104954697 0 2.8425073469 -0.2967990435 0.5966593315 0 -1.1817802969 1.6030419092 -2.0077424734 0 -4.9053781434 -0.080208346 0.4363109549 0 -0.4363347846 -1.2532628964 2.5784102749 0 0.6766625658 2.285745419 0.233866183 0 2.5517009886 -2.2715916915 -0.1959704991 0 -0.3691135873 2.1388206558 -2.4764479831 0 -5.7799230068 -0.6920425313 0.6420145873 0 -4.7564285471 0.0248903284 -0.638349753 0 -5.006315008 0.8963147806 0.910933759 0 0.2879595301 -0.4897878417 2.2977019354 0 0.0460645598 -2.2257695761 2.6347949959 0 -0.9106006898 -1.0070485163 3.5280743793