Gaussian 16 GINC-HAMILTON13 APULGAR Optimization Monocrotophos CONF8 octanol EM64L-G16RevC.01 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 59 59 400 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14NO5P)] C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 209.0523609999999 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9526,.1331,.0554;-.4905,-.102,-.5798;-2.669,.9194,-1.1225;-2.5952,-1.3103,-.0714;-1.9716,.7664,1.3872;3.4098,-.657,1.2205;4.1024,.4007,-.635;.6566,-.4433,.1055;1.7746,.1242,-.357;.4978,-1.4402,1.1963;3.14,-.0954,.1612;-2.4753,2.3329,-1.268;-3.8282,-1.6084,.5985;5.501,.3318,-.2921;1.6764,.8049,-1.196;1.4572,-1.8272,1.5187;-.1172,-2.2755,.8582;.0085,-.9984,2.0668;3.8431,.8687,-1.4875;-2.9944,2.6263,-2.1768;-1.4185,2.5833,-1.3702;-2.8977,2.8763,-.4233;-4.0665,-2.6423,.3634;-4.637,-.969,.2433;-3.7261,-1.5018,1.6781;5.7459,.9623,.5656;6.0828,.6768,-1.1433;5.8095,-.689,-.064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6245990/Gau-2912528.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6245990/" chk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Monocrotophos CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6113 1.5871 1.5851 1.4749 1.3792 1.4341 1.4346 1.2289 1.344 1.4417 1.0066 1.3364 1.4863 1.4768 1.0848 1.0836 1.091 1.0919 1.0869 1.0909 1.0896 1.0867 1.0905 1.0896 1.0923 1.0872 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 100.9152 101.7388 115.4861 102.0551 116.8454 117.2596 126.5118 120.1777 120.0207 122.4245 119.2693 118.2677 114.7574 116.2181 128.9231 126.0743 117.2831 116.641 111.299 110.2637 111.1927 108.537 107.7035 107.7167 121.4702 124.9891 113.5345 106.6422 111.5075 111.1305 108.8043 109.1734 109.496 106.5618 111.3164 111.2067 108.9516 109.1513 109.5668 112.1321 108.5265 111.6452 108.1567 108.218 108.0255 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 162.8655 -92.2237 35.8947 -82.2861 173.0555 43.7828 168.8949 -87.0922 41.9206 -143.194 40.1373 175.6227 56.9766 -65.4945 179.8265 61.1572 -61.3238 -1.2262 177.9129 -178.9275 0.2116 -67.9492 172.6389 53.6856 109.7741 -9.6378 -128.5911 -178.1296 1.3867 -1.9717 177.5445 166.3391 45.8303 -73.5802 -9.7717 -130.2805 110.309 -12.5502 168.346 167.9308 -11.173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 414 A 400 A 630 414 1102.5695384369 28 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 2.98D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Berny optimization. local minimum Step number 18 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00194 0.00497 0.00980 0.01090 0.01285 0.01412 0.01845 0.01971 0.02082 0.02499 0.02924 0.03209 0.03433 0.05293 0.07343 0.07494 0.07644 0.07731 0.10210 0.10221 0.10703 0.10712 0.13016 0.13466 0.13709 0.15633 0.15844 0.15941 0.15977 0.15996 0.16000 0.16001 0.16003 0.16006 0.16017 0.16047 0.16112 0.16185 0.16871 0.19739 0.21332 0.21456 0.22247 0.23040 0.24379 0.24985 0.25162 0.27246 0.28032 0.31179 0.34111 0.34546 0.34578 0.34678 0.34727 0.34752 0.34806 0.34861 0.35017 0.35161 0.35190 0.35319 0.35415 0.35629 0.36855 0.39355 0.40422 0.42926 0.46881 0.48667 0.50865 0.53011 0.54234 0.59800 0.62614 0.83807 0.93911 -5.12525753e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.04948 3.00977 3.00505 2.80678 2.65727 2.75237 2.75400 2.34528 2.55903 2.74871 1.90782 2.52887 2.81029 2.79799 2.04986 2.05249 2.06727 2.07023 2.05614 2.06356 2.06178 2.05600 2.06312 2.06169 2.06641 2.05887 2.06588 1.77716 1.78868 2.00210 1.79499 2.02765 2.03663 2.18565 2.10136 2.10678 2.12831 2.08331 2.07148 2.00045 2.00432 2.27709 2.20209 2.03942 2.04163 1.93084 1.91087 1.92404 1.92101 1.89868 1.87765 2.11252 2.18262 1.98805 1.84455 1.92084 1.92230 1.92025 1.92397 1.93021 1.84264 1.92179 1.92129 1.92163 1.92357 1.93110 1.93748 1.89430 1.93599 1.90286 1.88994 1.90279 2.86627 -1.56337 0.66136 -1.38402 3.05055 0.80407 2.98939 -1.45403 0.78685 -2.19180 0.99906 3.14041 1.06770 -1.06489 -3.10648 1.10296 -1.03070 -0.00675 3.13389 -3.13409 0.00655 -1.06185 3.13030 1.04026 2.06558 -0.02545 -2.11549 -3.07218 0.05820 0.01065 3.14102 2.99667 0.87659 -1.18570 -0.08605 -2.20612 2.01476 -0.01231 3.13028 3.14051 -0.00008 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00005 0.00003 0.00005 -0.00006 -0.00006 0.00002 -0.00002 0.00005 -0.00000 -0.00001 0.00002 -0.00004 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00007 0.00023 0.00018 -0.00000 -0.00001 0.00001 -0.00002 -0.00004 0.00007 -0.00006 0.00002 0.00004 -0.00001 -0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00000 0.00005 -0.00003 0.00000 0.00002 -0.00003 0.00000 0.00003 -0.00001 0.00000 -0.00000 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00001 0.00004 -0.00009 -0.00011 -0.00013 0.00011 0.00014 0.00015 -0.00015 -0.00014 -0.00013 0.00016 -0.00005 -0.00101 -0.00103 -0.00100 -0.00042 -0.00045 -0.00043 0.00012 0.00011 0.00008 0.00006 0.00031 0.00032 0.00029 0.00036 0.00036 0.00034 -0.00010 -0.00013 0.00015 0.00012 -0.00025 -0.00031 -0.00030 -0.00050 -0.00056 -0.00055 0.00000 0.00002 0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00002 -0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00005 -0.00000 -0.00000 -0.00004 -0.00004 -0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00004 -0.00002 -0.00002 -0.00000 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00029 -0.00025 -0.00027 -0.00011 -0.00012 -0.00015 -0.00014 -0.00014 -0.00010 -0.00013 0.00022 -0.00009 -0.00008 -0.00008 0.00006 0.00007 0.00007 -0.00003 -0.00001 -0.00015 -0.00012 0.00016 0.00017 0.00017 0.00028 0.00029 0.00029 0.00031 0.00029 -0.00011 -0.00013 -0.00012 -0.00010 -0.00012 0.00030 0.00032 0.00030 0.00045 0.00043 0.00047 0.00044 0.00001 -0.00013 -0.00007 0.00004 0.00007 -0.00004 -0.00004 0.00002 -0.00004 0.00003 -0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00000 -0.00010 0.00019 0.00015 -0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00009 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00006 0.00003 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00038 -0.00036 -0.00040 0.00000 0.00003 -0.00001 -0.00030 -0.00028 -0.00024 0.00003 0.00017 -0.00109 -0.00112 -0.00108 -0.00036 -0.00037 -0.00036 0.00010 0.00010 -0.00007 -0.00006 0.00047 0.00048 0.00047 0.00063 0.00065 0.00063 0.00020 0.00016 0.00003 -0.00001 -0.00037 -0.00041 -0.00042 -0.00020 -0.00024 -0.00025 0.00045 0.00044 0.00049 0.00048 3.04949 3.00964 3.00498 2.80681 2.65734 2.75234 2.75396 2.34530 2.55899 2.74874 1.90782 2.52887 2.81028 2.79797 2.04986 2.05249 2.06726 2.07022 2.05613 2.06356 2.06178 2.05599 2.06311 2.06169 2.06639 2.05886 2.06587 1.77718 1.78865 2.00208 1.79501 2.02767 2.03663 2.18555 2.10155 2.10693 2.12831 2.08331 2.07148 2.00042 2.00426 2.27719 2.20207 2.03942 2.04165 1.93083 1.91089 1.92398 1.92103 1.89868 1.87767 2.11251 2.18261 1.98806 1.84455 1.92087 1.92226 1.92026 1.92400 1.93019 1.84264 1.92180 1.92128 1.92164 1.92358 1.93108 1.93744 1.89428 1.93598 1.90288 1.88996 1.90282 2.86589 -1.56373 0.66096 -1.38402 3.05058 0.80406 2.98909 -1.45431 0.78661 -2.19177 0.99922 3.13932 1.06658 -1.06598 -3.10684 1.10259 -1.03105 -0.00665 3.13400 -3.13416 0.00649 -1.06138 3.13078 1.04072 2.06622 -0.02480 -2.11486 -3.07197 0.05836 0.01068 3.14101 2.99629 0.87618 -1.18612 -0.08626 -2.20637 2.01451 -0.01186 3.13072 3.14101 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.001798 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.543287e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6137 1.5927 1.5902 1.4853 1.4062 1.4565 1.4574 1.2411 1.3542 1.4546 1.0096 1.3382 1.4871 1.4806 1.0847 1.0861 1.094 1.0955 1.0881 1.092 1.091 1.088 1.0918 1.091 1.0935 1.0895 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.824 102.4841 114.7119 102.8453 116.1758 116.6905 125.2286 120.3992 120.7095 121.9432 119.3647 118.6871 114.6176 114.8392 130.4679 126.1702 116.85 116.9768 110.6291 109.4848 110.2391 110.0656 108.7863 107.5814 121.0383 125.0548 113.9069 105.6851 110.0559 110.1398 110.0223 110.2353 110.5931 105.5757 110.1102 110.0817 110.1011 110.2124 110.6439 111.0093 108.5356 110.9242 109.0261 108.2856 109.0217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 164.2253 -89.5748 37.893 -79.2986 174.7835 46.0698 171.2793 -83.3097 45.083 -125.5807 57.2417 179.9322 61.1748 -61.0138 -177.9881 63.1952 -59.0545 -0.3865 179.5589 -179.5701 0.3753 -60.8398 179.3528 59.6023 118.3492 -1.4583 -121.2088 -176.0228 3.3345 0.61 179.9672 171.6964 50.2251 -67.9359 -4.9304 -126.4016 115.4374 -0.7053 179.3518 179.9382 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0239198259 PCM SMD-Coulomb. 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6.023380 2.259906 0.000000 2.683143 1.406165 3.842530 3.371739 3.157619 2.983975 3.649977 0.000000 3.669036 2.309950 4.573550 4.617475 3.951010 2.417309 2.377220 1.338221 0.000000 3.225766 2.438394 4.644796 3.296515 3.575036 3.041642 4.506101 1.487140 2.566259 0.000000 5.039390 3.733531 6.040908 5.877256 5.126489 1.241071 1.354182 2.514341 1.480632 3.177922 0.000000 2.646842 3.227017 1.456493 3.880858 3.152961 7.137221 6.696865 4.448454 4.803691 5.528042 6.228501 0.000000 2.649461 3.892950 3.279663 1.457354 3.161089 7.349536 8.288196 4.696792 5.946854 4.417284 7.154528 4.612188 0.000000 7.364129 6.064814 8.214369 8.312928 7.314815 2.768955 1.454553 4.949934 3.757139 5.575233 2.456383 8.127224 9.585205 0.000000 3.738735 2.434660 4.287082 4.907429 4.077167 3.338108 2.536039 2.068520 1.084742 3.494173 2.196836 4.227049 6.247930 3.990065 0.000000 4.263093 3.358977 5.674055 4.368661 4.454866 2.275629 4.147989 2.128243 2.739736 1.086133 2.799627 6.460778 5.429333 4.994670 3.801810 0.000000 3.390421 2.641017 4.668726 3.010298 4.079405 3.824407 5.266059 2.119817 3.278374 1.093954 3.969089 5.740635 4.136892 6.338570 4.102091 1.786544 0.000000 3.000883 2.781261 4.565576 3.009227 3.002735 3.701832 5.175616 2.130478 3.235786 1.095516 3.875575 5.486972 3.859438 6.224876 4.082704 1.773757 1.766606 0.000000 5.874694 4.583318 6.447642 7.019929 5.965803 3.157848 1.009573 3.832648 2.494678 4.942495 2.047890 6.189595 8.341296 2.131848 2.201172 4.780225 5.661482 5.589852 0.000000 3.521190 4.081773 2.040129 4.510555 4.150510 8.094645 7.562413 5.374902 5.720210 6.444896 7.154237 1.088062 5.123820 8.994163 5.076515 7.400627 6.541629 6.444948 6.988822 0.000000 2.921284 2.942657 2.098733 4.294779 3.438569 6.485832 5.801737 4.008995 4.095912 5.283697 5.474266 1.091990 5.266168 7.223445 3.361081 6.112837 5.579390 5.411316 5.217964 1.786039 0.000000 2.920985 3.771796 2.099060 4.235884 2.893338 7.389899 6.972916 4.840286 5.172354 5.843648 6.519224 1.091047 4.747297 8.357121 4.645503 6.746611 6.191715 5.626187 6.488283 1.787586 1.794696 0.000000 3.520416 4.512186 4.133932 2.039386 4.150819 7.738640 8.856697 5.213104 6.522106 4.710028 7.659670 5.534880 1.087988 10.113867 6.912604 5.659811 4.212061 4.226654 8.978267 5.973352 6.148181 5.768086 0.000000 2.941292 4.338296 3.036011 2.099979 3.467269 8.144943 8.865913 5.351369 6.517114 5.301447 7.821712 4.266576 1.091755 10.217619 6.654866 6.349632 5.045712 4.789927 8.806669 4.594017 5.090428 4.371560 1.786645 0.000000 2.910228 4.224177 3.810182 2.099053 2.886799 7.241415 8.281127 4.814124 6.030688 4.414078 7.130813 4.985985 1.091000 9.515929 6.406923 5.342685 4.341055 3.627239 8.394458 5.625275 5.618914 4.904086 1.787236 1.795014 0.000000 7.580731 6.427136 8.559153 8.526672 7.333171 2.809429 2.109962 5.233441 4.148226 5.692912 2.790821 8.491685 9.705179 1.093496 4.505253 5.032293 6.559734 6.190621 2.849485 9.425226 7.656246 8.598394 10.252096 10.377937 9.513405 0.000000 8.004448 6.708580 8.703578 9.058837 7.956242 3.824294 2.076128 5.725596 4.446243 6.505913 3.331457 8.453238 10.352216 1.089505 4.438253 6.004735 7.256246 7.153694 2.290395 9.259478 7.483461 8.679271 10.930029 10.912734 10.310831 1.777505 0.000000 7.795646 6.400700 8.685955 8.580971 7.880782 2.788303 2.108702 5.225085 4.146803 5.676730 2.781492 8.731661 9.880732 1.093216 4.510788 4.982429 6.314204 6.434006 2.862044 9.575169 7.839940 9.051546 10.305698 10.572377 9.863017 1.772285 1.777229 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.924,.1385,.1429;-.5532,.1803,-.7074;-2.7245,1.3726,-.4677;-2.6775,-1.1152,-.4811;-1.7408,.141,1.6168;3.4484,-1.3322,.1602;4.0118,.8487,-.0229;.6341,-.4914,-.3658;1.7161,.2924,-.2905;.4965,-1.9641,-.2118;3.1037,-.1558,-.0337;-2.4147,2.7325,-.048;-3.895,-1.6321,.1309;5.4248,.6061,.2224;1.5624,1.3556,-.4416;1.4708,-2.4292,-.0935;-.0124,-2.3766,-1.088;-.115,-2.1978,.6666;3.7025,1.7973,-.1771;-3.0924,3.3745,-.6068;-1.3795,2.9746,-.2974;-2.5873,2.8434,1.0236;-4.1764,-2.498,-.4647;-4.6836,-.8781,.0926;-3.6984,-1.9312,1.1615;5.5811,.1649,1.2106;5.9536,1.5573,.1704;5.8399,-.0737,-.5264; 1.2681232 0.2744514 0.2403953 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 3.30D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 -5.01442499e-01 1.81367721e+00 -1.35811433e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 15 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001188174 -0.004414078 -0.008443520 -0.007408369 0.003508844 -0.005957421 -0.003244516 -0.004542900 -0.000396531 0.005567567 -0.001585839 -0.001720740 -0.000451581 0.004633026 0.008388034 0.004205825 -0.008572635 0.015434934 0.003272717 0.003258007 -0.005664396 0.008980631 -0.004410423 0.006096944 0.000998958 0.002365018 -0.001788006 0.000727752 -0.003546063 0.002841637 -0.009963532 0.004060410 -0.007955562 0.000642725 0.012951573 -0.003074552 -0.011541614 -0.004527344 0.005238804 0.008471239 0.000091427 -0.000242044 -0.000905941 0.000155691 -0.000307811 0.002548690 0.000796981 -0.000232156 -0.002162335 -0.000361607 -0.001668090 -0.001555677 0.001631484 0.000712643 -0.000752166 0.000867676 -0.001961082 -0.001195879 -0.000904946 -0.001342012 0.002094797 -0.001653312 0.000152062 -0.000973110 -0.000704443 0.002077287 0.000808840 -0.001502275 -0.001057808 -0.000167990 0.001851973 -0.001604419 0.001899083 0.000663717 0.001375577 -0.000958694 0.000611534 0.002016392 0.000904928 0.000989105 -0.001737462 -0.001030522 -0.001710601 0.000819299 0.015434934 0.004350240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1047.75643601227 -1047.75643751120 -0.000001498929 -1047.75643750452 0.000000006679 -1047.75643753286 -0.000000028338 -1047.75643753314 -0.000000000275 -1047.75643753322 -0.000000000084 -1047.75643753321 0.000000000015 -1047.75643753320 0.000000000000 -1047.75643753 8 1.044461457309e+03 -4.663495367891e+03 1.473274694750e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43719.500S 2024-05-16T19:54:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.649564 -0.155509 -0.212028 -0.292085 -0.440763 -0.523216 -0.249002 0.050421 0.087091 -0.794243 0.048556 -0.317298 -0.309733 -0.259747 0.157545 0.196374 0.202923 0.212178 0.316338 0.185227 0.189056 0.191344 0.185084 0.190017 0.190272 0.172010 0.159509 0.170114 -0.00000 -77.21351 -19.17876 -19.16851 -19.16841 -19.10559 -19.09347 -14.34298 -10.28230 -10.26633 -10.22871 -10.22860 -10.19617 -10.18115 -10.16852 -6.69348 -4.85603 -4.85544 -4.85417 -1.12268 -1.06622 -1.05226 -1.04231 -0.98900 -0.92579 -0.81405 -0.74333 -0.73628 -0.70757 -0.69852 -0.64278 -0.59185 -0.56624 -0.53827 -0.52843 -0.50927 -0.49661 -0.47834 -0.47162 -0.46587 -0.45883 -0.45483 -0.45375 -0.43934 -0.43354 -0.42128 -0.39947 -0.39393 -0.38961 -0.38717 -0.37760 -0.36450 -0.35615 -0.34580 -0.33538 -0.32184 -0.31356 -0.27319 -0.27161 -0.25854 -0.04366 -0.00268 0.00953 0.01796 0.02311 0.03056 0.03187 0.03534 0.04657 0.05103 0.05526 0.05811 0.06359 0.06567 0.06976 0.07763 0.07807 0.08246 0.09045 0.09604 0.09757 0.10244 0.10724 0.11207 0.11493 0.11550 0.12218 0.12476 0.13105 0.13806 0.13995 0.14667 0.15169 0.16061 0.16226 0.16908 0.17200 0.17574 0.17724 0.18147 0.18716 0.19126 0.19507 0.20154 0.20395 0.21072 0.21821 0.22254 0.22317 0.22568 0.22900 0.23535 0.23927 0.24478 0.25582 0.26248 0.26596 0.27223 0.27805 0.28110 0.28366 0.28715 0.29291 0.29679 0.29876 0.30118 0.30885 0.31316 0.31973 0.33110 0.33189 0.33977 0.34275 0.34826 0.35067 0.36981 0.37421 0.38013 0.39096 0.41105 0.41735 0.41954 0.42758 0.43419 0.43963 0.44163 0.45006 0.45766 0.46831 0.48069 0.48449 0.50913 0.52406 0.53120 0.54302 0.54784 0.55117 0.55692 0.57243 0.58447 0.58948 0.60247 0.60827 0.62603 0.63083 0.63518 0.64695 0.65657 0.66220 0.66805 0.67468 0.68126 0.68624 0.69216 0.69547 0.71672 0.72222 0.72976 0.74002 0.74827 0.76825 0.77711 0.81057 0.82930 0.85183 0.85551 0.85755 0.87626 0.91424 0.93000 0.93578 0.94859 0.96632 0.98906 0.99218 1.00221 1.00951 1.02228 1.02821 1.03609 1.04657 1.05553 1.06431 1.06992 1.08523 1.11269 1.13836 1.14544 1.17013 1.17365 1.17884 1.19337 1.19605 1.21395 1.22443 1.23374 1.24611 1.27678 1.28101 1.29936 1.30844 1.34800 1.37242 1.39416 1.41312 1.43679 1.44367 1.44955 1.45577 1.46227 1.48485 1.48608 1.51401 1.54246 1.54359 1.54873 1.55553 1.56076 1.56522 1.56638 1.57234 1.58733 1.60214 1.61742 1.62623 1.64103 1.64741 1.66483 1.68186 1.68658 1.69327 1.69558 1.70260 1.72366 1.73513 1.74067 1.75105 1.77136 1.78326 1.79413 1.81342 1.83284 1.83550 1.86089 1.86962 1.89063 1.91346 1.98450 1.99065 1.99469 1.99982 2.00839 2.01812 2.07152 2.07365 2.08998 2.11234 2.12422 2.13400 2.14477 2.17161 2.17933 2.23151 2.28970 2.32730 2.36835 2.40263 2.42322 2.43576 2.45679 2.47084 2.47602 2.48644 2.49410 2.50287 2.50824 2.51937 2.52295 2.53138 2.53763 2.54360 2.55527 2.58181 2.59927 2.60857 2.61553 2.62035 2.64353 2.66559 2.70955 2.71762 2.73624 2.76249 2.76606 2.79438 2.81837 2.82987 2.84257 2.84803 2.86536 2.87252 2.87347 2.89807 2.90795 2.95349 2.96835 2.97365 2.97963 2.98342 3.00394 3.01081 3.01721 3.03684 3.04858 3.08340 3.08537 3.10996 3.12786 3.13182 3.19618 3.24616 3.28823 3.34290 3.36320 3.38222 3.44410 3.45808 3.60005 3.61769 3.63672 3.65608 3.74122 3.77870 3.78372 3.80228 3.80597 3.80908 3.81738 3.88216 3.91192 3.92374 3.98610 4.00188 4.05591 4.13860 4.39259 4.85334 4.98671 4.99289 5.01181 5.01426 5.03972 5.04885 5.06285 5.11638 5.13855 5.17619 5.26045 5.27293 5.42732 5.48134 5.59717 5.78201 7.29212 13.96950 13.97877 14.09805 23.67328 23.85757 23.90230 23.90435 23.93498 23.98084 24.21407 35.59916 49.87651 49.88562 49.90241 49.93197 50.03501 163.38082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.583874 -0.174873 -0.255536 -0.273351 -0.424675 -0.523680 -0.261787 -0.072509 0.242593 -0.672797 -0.028140 -0.313156 -0.311320 -0.254420 0.162979 0.197571 0.201103 0.205861 0.320243 0.187332 0.190299 0.193038 0.188973 0.191286 0.194153 0.172475 0.162192 0.172275 -0.00000 -6.04810202e-01 1.97753777e+00 -7.67020556e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5373 5.0264 -1.9496 5.6061 -70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071 12.2185 6.6350 -18.8536 20.8072 -0.6696 -0.3071 -17.3759 39.9135 -12.3970 -42.6629 61.6232 1.9042 6.9198 -2.4998 -2.4503 3.4345 -3821.0838 -860.4694 -292.3435 410.6612 -13.9012 20.4160 -4.8624 27.9524 -1.4732 -813.9478 -845.5204 -204.6763 2.6971 -8.4491 -0.3258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1047.7564375 1.596E-9 1.084E-5 9.2562453,-0.9257324,-8.3305129,12.7311411,-8.7592741,-8.6316262 C01 [X(C7H14N1O5P1)] -0.5933267 1.2512714 -1.7166988 -0.000037656 -0.000022924 -0.000035542 -0.000006659 -0.000000147 -0.000014912 0.000024415 -0.000012710 0.000034042 0.000005697 0.000026358 -0.000009022 0.000003707 0.000005701 0.000015201 0.000006912 -0.000003179 -0.000005006 -0.000015800 -0.000006961 0.000010029 0.000016928 -0.000000737 0.000032736 -0.000003175 0.000002991 -0.000008940 -0.000007924 0.000001699 -0.000009959 0.000010535 0.000013711 -0.000013157 -0.000004548 0.000012397 -0.000000740 -0.000000831 -0.000008332 0.000012482 0.000003760 0.000001270 0.000000429 -0.000001383 -0.000000780 -0.000000516 -0.000000154 -0.000001241 -0.000005315 0.000002404 -0.000001675 -0.000002281 0.000004286 -0.000001376 -0.000003516 0.000001176 0.000000406 -0.000003112 0.000000003 -0.000000709 0.000006095 -0.000002654 0.000001888 0.000007290 -0.000002520 -0.000003390 0.000005861 0.000002732 -0.000001197 -0.000002350 0.000002858 -0.000001959 0.000002938 0.000003241 -0.000004022 -0.000000752 -0.000001119 -0.000000907 -0.000004561 -0.000003528 0.000002652 -0.000000741 -0.000000705 0.000003173 -0.000006683 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9023,.1532,.0485;-.5307,-.2773,-.6845;-2.6956,.8646,-1.1353;-2.6623,-1.2355,.1989;-1.72,.9516,1.2876;3.4618,-1.0976,.8774;4.0374,.6355,-.4539;.6526,-.6627,-.0297;1.7389,.0327,-.3863;.5067,-1.8176,.8957;3.1238,-.2114,.077;-2.3785,2.2341,-1.5165;-3.883,-1.3341,.9888;5.4489,.5579,-.1114;1.5912,.8459,-1.0889;1.4784,-2.1491,1.2501;-.0039,-2.6362,.38;-.1066,-1.5366,1.7588;3.7335,1.3513,-1.0977;-3.0523,2.4748,-2.3362;-1.3418,2.2985,-1.8535;-2.5512,2.9076,-.6757;-4.1689,-2.3834,.9551;-4.6675,-.7172,.5461;-3.6888,-1.0292,2.0182;5.6021,.7205,.959;5.9831,1.3276,-.6675;5.8608,-.4206,-.3721; Gaussian 16 GINC-HAMILTON13 APULGAR Optimization Monocrotophos CONF8 octanol EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9023,.1532,.0485;-.5307,-.2773,-.6845;-2.6956,.8646,-1.1353;-2.6623,-1.2355,.1989;-1.72,.9516,1.2876;3.4618,-1.0976,.8774;4.0374,.6355,-.4539;.6526,-.6627,-.0297;1.7389,.0327,-.3863;.5067,-1.8176,.8957;3.1238,-.2114,.077;-2.3785,2.2341,-1.5165;-3.883,-1.3341,.9888;5.4489,.5579,-.1114;1.5912,.8459,-1.0889;1.4784,-2.1491,1.2501;-.0039,-2.6362,.38;-.1066,-1.5366,1.7588;3.7335,1.3513,-1.0977;-3.0523,2.4748,-2.3362;-1.3418,2.2985,-1.8535;-2.5512,2.9076,-.6757;-4.1689,-2.3834,.9551;-4.6675,-.7172,.5461;-3.6888,-1.0292,2.0182;5.6021,.7205,.959;5.9831,1.3276,-.6675;5.8608,-.4206,-.3721; Optimization Monocrotophos CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 4 6 7 7 7 8 8 9 9 10 10 10 12 12 12 13 13 13 14 14 14 2 3 4 5 8 12 13 11 11 14 19 9 10 11 15 16 17 18 20 21 22 23 24 25 26 27 28 1.6137 1.5927 1.5902 1.4853 1.4062 1.4565 1.4574 1.2411 1.3542 1.4546 1.0096 1.3382 1.4871 1.4806 1.0847 1.0861 1.094 1.0955 1.0881 1.092 1.091 1.088 1.0918 1.091 1.0935 1.0895 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 3 3 4 1 1 1 11 11 14 2 2 9 8 8 11 8 8 8 16 16 17 6 6 7 3 3 3 20 20 21 4 4 4 23 23 24 7 7 7 26 26 27 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 3 4 5 4 5 5 8 12 13 14 19 19 9 10 10 11 15 15 16 17 18 17 18 18 7 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 101.824 102.4841 114.7119 102.8453 116.1758 116.6905 125.2286 120.3992 120.7095 121.9432 119.3647 118.6871 114.6176 114.8392 130.4679 126.1702 116.85 116.9768 110.6291 109.4848 110.2391 110.0656 108.7863 107.5814 121.0383 125.0548 113.9069 105.6851 110.0559 110.1398 110.0223 110.2353 110.5931 105.5757 110.1102 110.0817 110.1011 110.2124 110.6439 111.0093 108.5356 110.9242 109.0261 108.2856 109.0217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 14 14 19 19 11 11 11 19 19 19 2 2 10 10 2 2 2 9 9 9 8 8 15 15 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 2 2 2 3 3 3 4 4 4 8 8 12 12 12 13 13 13 11 11 11 11 14 14 14 14 14 14 9 9 9 9 10 10 10 10 10 10 11 11 11 11 8 8 8 12 12 12 13 13 13 9 10 20 21 22 23 24 25 6 9 6 9 26 27 28 26 27 28 11 15 11 15 16 17 18 16 17 18 6 7 6 7 164.2253 -89.5748 37.893 -79.2986 174.7835 46.0698 171.2793 -83.3097 45.083 -125.5807 57.2417 179.9322 61.1748 -61.0138 -177.9881 63.1952 -59.0545 -0.3865 179.5589 -179.5701 0.3753 -60.8398 179.3528 59.6023 118.3492 -1.4583 -121.2088 -176.0228 3.3345 0.61 179.9672 171.6964 50.2251 -67.9359 -4.9304 -126.4016 115.4374 -0.7053 179.3518 179.9382 -0.0047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00059 0.00079 0.00114 0.00136 0.00179 0.00192 0.00292 0.00376 0.00415 0.00865 0.01491 0.01978 0.02113 0.03071 0.05415 0.05533 0.05550 0.05954 0.06013 0.08346 0.08369 0.08374 0.08386 0.10447 0.11021 0.11693 0.11812 0.11825 0.12272 0.12563 0.12773 0.12981 0.13658 0.13966 0.14270 0.14508 0.14813 0.16198 0.17012 0.17622 0.17995 0.18268 0.18761 0.18812 0.18940 0.19207 0.19340 0.21109 0.23355 0.26141 0.28997 0.31369 0.31803 0.32934 0.33004 0.33116 0.33226 0.33541 0.33794 0.33827 0.34323 0.34357 0.34367 0.34613 0.35322 0.35382 0.35467 0.35780 0.36953 0.37404 0.38840 0.40758 0.44439 0.46537 0.46957 0.59953 0.63064 0.72634 Angle between quadratic step and forces= 74.99 degrees. 1 2 3 0.00272791 0.00000649 0.00000000 0.00000590 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 3.04948 3.00977 3.00505 2.80678 2.65727 2.75237 2.75400 2.34528 2.55903 2.74871 1.90782 2.52887 2.81029 2.79799 2.04986 2.05249 2.06727 2.07023 2.05614 2.06356 2.06178 2.05600 2.06312 2.06169 2.06641 2.05887 2.06588 1.77716 1.78868 2.00210 1.79499 2.02765 2.03663 2.18565 2.10136 2.10678 2.12831 2.08331 2.07148 2.00045 2.00432 2.27709 2.20209 2.03942 2.04163 1.93084 1.91087 1.92404 1.92101 1.89868 1.87765 2.11252 2.18262 1.98805 1.84455 1.92084 1.92230 1.92025 1.92397 1.93021 1.84264 1.92179 1.92129 1.92163 1.92357 1.93110 1.93748 1.89430 1.93599 1.90286 1.88994 1.90279 2.86627 -1.56337 0.66136 -1.38402 3.05055 0.80407 2.98939 -1.45403 0.78685 -2.19180 0.99906 3.14041 1.06770 -1.06489 -3.10648 1.10296 -1.03070 -0.00675 3.13389 -3.13409 0.00655 -1.06185 3.13030 1.04026 2.06558 -0.02545 -2.11549 -3.07218 0.05820 0.01065 3.14102 2.99667 0.87659 -1.18570 -0.08605 -2.20612 2.01476 -0.01231 3.13028 3.14051 -0.00008 0.00000 -0.00004 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00011 -0.00010 0.00004 0.00002 0.00007 0.00003 0.00002 -0.00004 0.00001 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00020 0.00008 0.00001 0.00009 0.00004 -0.00004 0.00006 -0.00010 0.00008 0.00001 0.00001 -0.00002 -0.00012 0.00008 0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00004 0.00001 -0.00008 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00014 -0.00019 -0.00001 0.00011 -0.00003 -0.00004 0.00004 -0.00006 0.00001 0.00005 -0.00000 -0.00008 -0.00001 0.00007 -0.00000 0.00001 0.00001 -0.00077 -0.00071 -0.00069 0.00002 -0.00004 -0.00009 -0.00324 -0.00340 -0.00330 -0.00129 -0.00120 -0.00534 -0.00539 -0.00533 -0.00056 -0.00056 -0.00055 0.00032 0.00033 -0.00059 -0.00059 0.00144 0.00150 0.00145 0.00234 0.00240 0.00236 0.00006 0.00022 -0.00005 0.00011 0.00059 0.00068 0.00061 0.00071 0.00080 0.00073 0.00210 0.00210 0.00195 0.00194 0.00007 -0.00011 -0.00010 0.00004 0.00002 0.00007 0.00003 0.00002 -0.00004 0.00001 -0.00000 0.00001 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00003 -0.00001 0.00002 -0.00020 0.00008 0.00001 0.00009 0.00004 -0.00004 0.00006 -0.00010 0.00008 0.00001 0.00001 -0.00002 -0.00012 0.00008 0.00003 0.00005 -0.00003 -0.00002 -0.00004 0.00004 0.00001 -0.00008 0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00014 -0.00019 -0.00001 0.00011 -0.00003 -0.00004 0.00004 -0.00006 0.00001 0.00005 -0.00000 -0.00008 -0.00001 0.00007 -0.00000 0.00001 0.00001 -0.00077 -0.00071 -0.00069 0.00002 -0.00004 -0.00009 -0.00324 -0.00340 -0.00330 -0.00129 -0.00120 -0.00534 -0.00539 -0.00533 -0.00056 -0.00056 -0.00055 0.00032 0.00033 -0.00059 -0.00059 0.00144 0.00150 0.00145 0.00234 0.00240 0.00236 0.00006 0.00022 -0.00005 0.00011 0.00059 0.00068 0.00061 0.00071 0.00080 0.00073 0.00210 0.00210 0.00195 0.00194 3.04955 3.00966 3.00495 2.80681 2.65729 2.75244 2.75403 2.34530 2.55899 2.74871 1.90781 2.52888 2.81025 2.79798 2.04986 2.05249 2.06728 2.07020 2.05613 2.06357 2.06177 2.05599 2.06312 2.06167 2.06638 2.05886 2.06590 1.77697 1.78877 2.00211 1.79508 2.02769 2.03660 2.18571 2.10126 2.10686 2.12832 2.08332 2.07146 2.00033 2.00440 2.27713 2.20214 2.03939 2.04161 1.93080 1.91091 1.92404 1.92093 1.89871 1.87769 2.11251 2.18264 1.98804 1.84453 1.92098 1.92211 1.92024 1.92408 1.93019 1.84260 1.92183 1.92123 1.92163 1.92362 1.93110 1.93740 1.89429 1.93607 1.90286 1.88995 1.90280 2.86550 -1.56409 0.66067 -1.38400 3.05051 0.80398 2.98615 -1.45743 0.78355 -2.19309 0.99786 3.13506 1.06231 -1.07022 -3.10704 1.10240 -1.03125 -0.00642 3.13422 -3.13468 0.00596 -1.06042 3.13179 1.04170 2.06793 -0.02305 -2.11314 -3.07211 0.05841 0.01060 3.14113 2.99726 0.87727 -1.18510 -0.08534 -2.20533 2.01549 -0.01021 3.13238 -3.14073 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.011178 0.002728 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.103231e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1098.0188855621 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 -0.0238887590 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.613716 0.000000 1.592702 2.488788 0.000000 1.590203 2.498451 2.488291 0.000000 1.485282 2.610394 2.613395 2.618511 0.000000 5.570098 4.364936 6.768700 6.163151 5.587447 0.000000 5.980417 4.664100 6.771278 6.986606 6.023380 2.259906 0.000000 2.683143 1.406165 3.842530 3.371739 3.157619 2.983975 3.649977 0.000000 3.669036 2.309950 4.573550 4.617475 3.951010 2.417309 2.377220 1.338221 0.000000 3.225766 2.438394 4.644796 3.296515 3.575036 3.041642 4.506101 1.487140 2.566259 0.000000 5.039390 3.733531 6.040908 5.877256 5.126489 1.241071 1.354182 2.514341 1.480632 3.177922 0.000000 2.646842 3.227017 1.456493 3.880858 3.152961 7.137221 6.696865 4.448454 4.803691 5.528042 6.228501 0.000000 2.649461 3.892950 3.279663 1.457354 3.161089 7.349536 8.288196 4.696792 5.946854 4.417284 7.154528 4.612188 0.000000 7.364129 6.064814 8.214369 8.312928 7.314815 2.768955 1.454553 4.949934 3.757139 5.575233 2.456383 8.127224 9.585205 0.000000 3.738735 2.434660 4.287082 4.907429 4.077167 3.338108 2.536039 2.068520 1.084742 3.494173 2.196836 4.227049 6.247930 3.990065 0.000000 4.263093 3.358977 5.674055 4.368661 4.454866 2.275629 4.147989 2.128243 2.739736 1.086133 2.799627 6.460778 5.429333 4.994670 3.801810 0.000000 3.390421 2.641017 4.668726 3.010298 4.079405 3.824407 5.266059 2.119817 3.278374 1.093954 3.969089 5.740635 4.136892 6.338570 4.102091 1.786544 0.000000 3.000883 2.781261 4.565576 3.009227 3.002735 3.701832 5.175616 2.130478 3.235786 1.095516 3.875575 5.486972 3.859438 6.224876 4.082704 1.773757 1.766606 0.000000 5.874694 4.583318 6.447642 7.019929 5.965803 3.157848 1.009573 3.832648 2.494678 4.942495 2.047890 6.189595 8.341296 2.131848 2.201172 4.780225 5.661482 5.589852 0.000000 3.521190 4.081773 2.040129 4.510555 4.150510 8.094645 7.562413 5.374902 5.720210 6.444896 7.154237 1.088062 5.123820 8.994163 5.076515 7.400627 6.541629 6.444948 6.988822 0.000000 2.921284 2.942657 2.098733 4.294779 3.438569 6.485832 5.801737 4.008995 4.095912 5.283697 5.474266 1.091990 5.266168 7.223445 3.361081 6.112837 5.579390 5.411316 5.217964 1.786039 0.000000 2.920985 3.771796 2.099060 4.235884 2.893338 7.389899 6.972916 4.840286 5.172354 5.843648 6.519224 1.091047 4.747297 8.357121 4.645503 6.746611 6.191715 5.626187 6.488283 1.787586 1.794696 0.000000 3.520416 4.512186 4.133932 2.039386 4.150819 7.738640 8.856697 5.213104 6.522106 4.710028 7.659670 5.534880 1.087988 10.113867 6.912604 5.659811 4.212061 4.226654 8.978267 5.973352 6.148181 5.768086 0.000000 2.941292 4.338296 3.036011 2.099979 3.467269 8.144943 8.865913 5.351369 6.517114 5.301447 7.821712 4.266576 1.091755 10.217619 6.654866 6.349632 5.045712 4.789927 8.806669 4.594017 5.090428 4.371560 1.786645 0.000000 2.910228 4.224177 3.810182 2.099053 2.886799 7.241415 8.281127 4.814124 6.030688 4.414078 7.130813 4.985985 1.091000 9.515929 6.406923 5.342685 4.341055 3.627239 8.394458 5.625275 5.618914 4.904086 1.787236 1.795014 0.000000 7.580731 6.427136 8.559153 8.526672 7.333171 2.809429 2.109962 5.233441 4.148226 5.692912 2.790821 8.491685 9.705179 1.093496 4.505253 5.032293 6.559734 6.190621 2.849485 9.425226 7.656246 8.598394 10.252096 10.377937 9.513405 0.000000 8.004448 6.708580 8.703578 9.058837 7.956242 3.824294 2.076128 5.725596 4.446243 6.505913 3.331457 8.453238 10.352216 1.089505 4.438253 6.004735 7.256246 7.153694 2.290395 9.259478 7.483461 8.679271 10.930029 10.912734 10.310831 1.777505 0.000000 7.795646 6.400700 8.685955 8.580971 7.880782 2.788303 2.108702 5.225085 4.146803 5.676730 2.781492 8.731661 9.880732 1.093216 4.510788 4.982429 6.314204 6.434006 2.862044 9.575169 7.839940 9.051546 10.305698 10.572377 9.863017 1.772285 1.777229 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.924,.1385,.1429;-.5532,.1803,-.7074;-2.7245,1.3726,-.4677;-2.6775,-1.1152,-.4811;-1.7408,.141,1.6168;3.4484,-1.3322,.1602;4.0118,.8487,-.0229;.6341,-.4914,-.3658;1.7161,.2924,-.2905;.4965,-1.9641,-.2118;3.1037,-.1558,-.0337;-2.4147,2.7325,-.048;-3.895,-1.6321,.1309;5.4248,.6061,.2224;1.5624,1.3556,-.4416;1.4708,-2.4292,-.0935;-.0124,-2.3766,-1.088;-.115,-2.1978,.6666;3.7025,1.7973,-.1771;-3.0924,3.3745,-.6068;-1.3795,2.9746,-.2974;-2.5873,2.8434,1.0236;-4.1764,-2.498,-.4647;-4.6836,-.8781,.0926;-3.6984,-1.9312,1.1615;5.5811,.1649,1.2106;5.9536,1.5573,.1704;5.8399,-.0737,-.5264; 1.2681232 0.2744514 0.2403953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 3.30D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75643753322 -1047.75643753 1 1.044461456926e+03 -4.663495368161e+03 1.473274695402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 8688 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3251811979. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 80200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.31D-14 1.15D-09 XBig12= 1.34D+02 7.84D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.31D-14 1.15D-09 XBig12= 1.74D+01 8.40D-01. 84 vectors produced by pass 2 Test12= 2.31D-14 1.15D-09 XBig12= 1.60D-01 6.20D-02. 84 vectors produced by pass 3 Test12= 2.31D-14 1.15D-09 XBig12= 5.65D-04 2.75D-03. 84 vectors produced by pass 4 Test12= 2.31D-14 1.15D-09 XBig12= 1.16D-06 1.11D-04. 70 vectors produced by pass 5 Test12= 2.31D-14 1.15D-09 XBig12= 1.93D-09 3.44D-06. 20 vectors produced by pass 6 Test12= 2.31D-14 1.15D-09 XBig12= 3.14D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.31D-14 1.15D-09 XBig12= 4.57D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 513 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.532 19.844 175.695 4.684 -2.171 130.236 207.057 20.705 186.835 6.642 -2.460 146.236 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT15858.900S 2024-05-16T20:05:31.000 -77.21351 -19.17876 -19.16851 -19.16841 -19.10559 -19.09347 -14.34298 -10.28230 -10.26633 -10.22871 -10.22860 -10.19617 -10.18115 -10.16852 -6.69348 -4.85603 -4.85544 -4.85417 -1.12268 -1.06622 -1.05226 -1.04231 -0.98900 -0.92579 -0.81405 -0.74333 -0.73628 -0.70757 -0.69852 -0.64278 -0.59185 -0.56624 -0.53827 -0.52843 -0.50927 -0.49661 -0.47834 -0.47162 -0.46587 -0.45883 -0.45483 -0.45375 -0.43934 -0.43354 -0.42128 -0.39947 -0.39393 -0.38961 -0.38717 -0.37760 -0.36450 -0.35615 -0.34580 -0.33538 -0.32184 -0.31356 -0.27319 -0.27161 -0.25854 -0.04366 -0.00268 0.00953 0.01796 0.02311 0.03056 0.03187 0.03534 0.04657 0.05103 0.05526 0.05811 0.06359 0.06567 0.06976 0.07763 0.07807 0.08246 0.09045 0.09604 0.09757 0.10244 0.10724 0.11207 0.11493 0.11550 0.12218 0.12476 0.13105 0.13806 0.13995 0.14667 0.15169 0.16061 0.16226 0.16908 0.17200 0.17574 0.17724 0.18147 0.18716 0.19126 0.19507 0.20154 0.20395 0.21072 0.21821 0.22254 0.22317 0.22568 0.22900 0.23535 0.23927 0.24478 0.25582 0.26248 0.26596 0.27223 0.27805 0.28110 0.28366 0.28715 0.29291 0.29679 0.29876 0.30118 0.30885 0.31316 0.31973 0.33110 0.33189 0.33977 0.34275 0.34826 0.35067 0.36981 0.37421 0.38013 0.39096 0.41105 0.41735 0.41954 0.42758 0.43419 0.43963 0.44163 0.45006 0.45766 0.46831 0.48069 0.48449 0.50913 0.52406 0.53120 0.54302 0.54784 0.55117 0.55692 0.57243 0.58447 0.58948 0.60247 0.60827 0.62603 0.63083 0.63518 0.64695 0.65657 0.66220 0.66805 0.67468 0.68126 0.68624 0.69216 0.69547 0.71672 0.72222 0.72976 0.74002 0.74827 0.76825 0.77711 0.81057 0.82930 0.85183 0.85551 0.85755 0.87626 0.91424 0.93000 0.93578 0.94859 0.96632 0.98906 0.99218 1.00221 1.00951 1.02228 1.02821 1.03609 1.04657 1.05553 1.06431 1.06992 1.08523 1.11269 1.13836 1.14544 1.17013 1.17365 1.17884 1.19337 1.19605 1.21395 1.22443 1.23374 1.24611 1.27678 1.28101 1.29936 1.30844 1.34800 1.37242 1.39416 1.41312 1.43679 1.44367 1.44955 1.45577 1.46227 1.48485 1.48608 1.51401 1.54246 1.54359 1.54873 1.55553 1.56076 1.56522 1.56638 1.57234 1.58733 1.60214 1.61742 1.62623 1.64103 1.64741 1.66483 1.68186 1.68658 1.69327 1.69558 1.70260 1.72366 1.73513 1.74067 1.75105 1.77136 1.78326 1.79413 1.81342 1.83284 1.83550 1.86089 1.86962 1.89063 1.91346 1.98450 1.99065 1.99469 1.99982 2.00839 2.01812 2.07152 2.07365 2.08998 2.11234 2.12422 2.13400 2.14477 2.17161 2.17933 2.23151 2.28970 2.32730 2.36835 2.40263 2.42322 2.43576 2.45679 2.47084 2.47602 2.48644 2.49410 2.50287 2.50824 2.51937 2.52295 2.53138 2.53763 2.54360 2.55527 2.58181 2.59927 2.60857 2.61553 2.62035 2.64353 2.66559 2.70955 2.71762 2.73624 2.76249 2.76606 2.79438 2.81837 2.82987 2.84257 2.84803 2.86536 2.87252 2.87347 2.89807 2.90795 2.95349 2.96835 2.97365 2.97963 2.98342 3.00394 3.01081 3.01721 3.03684 3.04858 3.08340 3.08537 3.10996 3.12786 3.13182 3.19618 3.24616 3.28823 3.34290 3.36320 3.38222 3.44410 3.45808 3.60005 3.61769 3.63672 3.65608 3.74122 3.77870 3.78372 3.80228 3.80597 3.80908 3.81738 3.88216 3.91192 3.92374 3.98610 4.00188 4.05591 4.13860 4.39259 4.85334 4.98671 4.99289 5.01181 5.01426 5.03972 5.04885 5.06285 5.11638 5.13855 5.17619 5.26045 5.27293 5.42732 5.48134 5.59717 5.78201 7.29212 13.96950 13.97877 14.09805 23.67328 23.85757 23.90230 23.90435 23.93498 23.98084 24.21407 35.59916 49.87651 49.88562 49.90241 49.93197 50.03501 163.38082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.583874 -0.174873 -0.255536 -0.273351 -0.424675 -0.523680 -0.261787 -0.072509 0.242593 -0.672797 -0.028140 -0.313156 -0.311320 -0.254420 0.162978 0.197572 0.201103 0.205861 0.320242 0.187332 0.190299 0.193038 0.188973 0.191286 0.194153 0.172475 0.162192 0.172275 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 P O O O O O N C C C C C C C 0.583874 -0.174873 -0.255536 -0.273351 -0.424675 -0.523680 0.058456 -0.072509 0.405572 -0.068263 -0.028140 0.257513 0.263091 0.252522 0.00000 -6.04809784e-01 1.97753763e+00 -7.67020474e-01 2.14531746e+02 1.98437200e+01 1.75695215e+02 4.68445553e+00 -2.17084871e+00 1.30236205e+02 -13.2046 -3.6489 -0.0017 -0.0014 0.0003 5.1098 23.2303 29.8003 39.0222 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 21.4755 27.6979 38.7385 42.3004 60.8220 70.6760 93.1433 104.5966 113.4105 133.2252 152.9666 165.7614 180.5629 212.3949 228.6641 252.4633 304.2776 310.0915 362.4711 367.8673 423.0264 439.9428 466.8524 488.2269 514.2665 566.4247 704.3548 755.3479 758.3360 803.8028 820.2027 873.9111 890.8277 986.0188 1012.3838 1019.8266 1052.4382 1062.7699 1090.4098 1148.1225 1159.6232 1168.7938 1169.6357 1189.6619 1193.4305 1194.5416 1225.4102 1264.8344 1382.0710 1416.2560 1448.3619 1452.8742 1470.4049 1472.6919 1474.0058 1475.1524 1478.9242 1481.2284 1482.2681 1482.9817 1493.2272 1545.3388 1629.9653 1714.2587 3030.8263 3032.9552 3047.0935 3048.3228 3083.6880 3086.5029 3130.2250 3131.9521 3137.6369 3158.3542 3160.3054 3168.0551 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Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9023,.1532,.0485;-.5307,-.2773,-.6845;-2.6956,.8646,-1.1353;-2.6623,-1.2355,.1989;-1.72,.9516,1.2876;3.4618,-1.0976,.8774;4.0374,.6355,-.4539;.6526,-.6627,-.0297;1.7389,.0327,-.3863;.5067,-1.8176,.8957;3.1238,-.2114,.077;-2.3785,2.2341,-1.5165;-3.883,-1.3341,.9888;5.4489,.5579,-.1114;1.5912,.8459,-1.0889;1.4784,-2.1491,1.2501;-.0039,-2.6362,.38;-.1066,-1.5366,1.7588;3.7335,1.3513,-1.0977;-3.0523,2.4748,-2.3362;-1.3418,2.2985,-1.8535;-2.5512,2.9076,-.6757;-4.1689,-2.3834,.9551;-4.6675,-.7172,.5461;-3.6888,-1.0292,2.0182;5.6021,.7205,.959;5.9831,1.3276,-.6675;5.8608,-.4206,-.3721; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Monocrotophos CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1098.0188855621 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 -0.0238887590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.613716 0.000000 1.592702 2.488788 0.000000 1.590203 2.498451 2.488291 0.000000 1.485282 2.610394 2.613395 2.618511 0.000000 5.570098 4.364936 6.768700 6.163151 5.587447 0.000000 5.980417 4.664100 6.771278 6.986606 6.023380 2.259906 0.000000 2.683143 1.406165 3.842530 3.371739 3.157619 2.983975 3.649977 0.000000 3.669036 2.309950 4.573550 4.617475 3.951010 2.417309 2.377220 1.338221 0.000000 3.225766 2.438394 4.644796 3.296515 3.575036 3.041642 4.506101 1.487140 2.566259 0.000000 5.039390 3.733531 6.040908 5.877256 5.126489 1.241071 1.354182 2.514341 1.480632 3.177922 0.000000 2.646842 3.227017 1.456493 3.880858 3.152961 7.137221 6.696865 4.448454 4.803691 5.528042 6.228501 0.000000 2.649461 3.892950 3.279663 1.457354 3.161089 7.349536 8.288196 4.696792 5.946854 4.417284 7.154528 4.612188 0.000000 7.364129 6.064814 8.214369 8.312928 7.314815 2.768955 1.454553 4.949934 3.757139 5.575233 2.456383 8.127224 9.585205 0.000000 3.738735 2.434660 4.287082 4.907429 4.077167 3.338108 2.536039 2.068520 1.084742 3.494173 2.196836 4.227049 6.247930 3.990065 0.000000 4.263093 3.358977 5.674055 4.368661 4.454866 2.275629 4.147989 2.128243 2.739736 1.086133 2.799627 6.460778 5.429333 4.994670 3.801810 0.000000 3.390421 2.641017 4.668726 3.010298 4.079405 3.824407 5.266059 2.119817 3.278374 1.093954 3.969089 5.740635 4.136892 6.338570 4.102091 1.786544 0.000000 3.000883 2.781261 4.565576 3.009227 3.002735 3.701832 5.175616 2.130478 3.235786 1.095516 3.875575 5.486972 3.859438 6.224876 4.082704 1.773757 1.766606 0.000000 5.874694 4.583318 6.447642 7.019929 5.965803 3.157848 1.009573 3.832648 2.494678 4.942495 2.047890 6.189595 8.341296 2.131848 2.201172 4.780225 5.661482 5.589852 0.000000 3.521190 4.081773 2.040129 4.510555 4.150510 8.094645 7.562413 5.374902 5.720210 6.444896 7.154237 1.088062 5.123820 8.994163 5.076515 7.400627 6.541629 6.444948 6.988822 0.000000 2.921284 2.942657 2.098733 4.294779 3.438569 6.485832 5.801737 4.008995 4.095912 5.283697 5.474266 1.091990 5.266168 7.223445 3.361081 6.112837 5.579390 5.411316 5.217964 1.786039 0.000000 2.920985 3.771796 2.099060 4.235884 2.893338 7.389899 6.972916 4.840286 5.172354 5.843648 6.519224 1.091047 4.747297 8.357121 4.645503 6.746611 6.191715 5.626187 6.488283 1.787586 1.794696 0.000000 3.520416 4.512186 4.133932 2.039386 4.150819 7.738640 8.856697 5.213104 6.522106 4.710028 7.659670 5.534880 1.087988 10.113867 6.912604 5.659811 4.212061 4.226654 8.978267 5.973352 6.148181 5.768086 0.000000 2.941292 4.338296 3.036011 2.099979 3.467269 8.144943 8.865913 5.351369 6.517114 5.301447 7.821712 4.266576 1.091755 10.217619 6.654866 6.349632 5.045712 4.789927 8.806669 4.594017 5.090428 4.371560 1.786645 0.000000 2.910228 4.224177 3.810182 2.099053 2.886799 7.241415 8.281127 4.814124 6.030688 4.414078 7.130813 4.985985 1.091000 9.515929 6.406923 5.342685 4.341055 3.627239 8.394458 5.625275 5.618914 4.904086 1.787236 1.795014 0.000000 7.580731 6.427136 8.559153 8.526672 7.333171 2.809429 2.109962 5.233441 4.148226 5.692912 2.790821 8.491685 9.705179 1.093496 4.505253 5.032293 6.559734 6.190621 2.849485 9.425226 7.656246 8.598394 10.252096 10.377937 9.513405 0.000000 8.004448 6.708580 8.703578 9.058837 7.956242 3.824294 2.076128 5.725596 4.446243 6.505913 3.331457 8.453238 10.352216 1.089505 4.438253 6.004735 7.256246 7.153694 2.290395 9.259478 7.483461 8.679271 10.930029 10.912734 10.310831 1.777505 0.000000 7.795646 6.400700 8.685955 8.580971 7.880782 2.788303 2.108702 5.225085 4.146803 5.676730 2.781492 8.731661 9.880732 1.093216 4.510788 4.982429 6.314204 6.434006 2.862044 9.575169 7.839940 9.051546 10.305698 10.572377 9.863017 1.772285 1.777229 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.924,.1385,.1429;-.5532,.1803,-.7074;-2.7245,1.3726,-.4677;-2.6775,-1.1152,-.4811;-1.7408,.141,1.6168;3.4484,-1.3322,.1602;4.0118,.8487,-.0229;.6341,-.4914,-.3658;1.7161,.2924,-.2905;.4965,-1.9641,-.2118;3.1037,-.1558,-.0337;-2.4147,2.7325,-.048;-3.895,-1.6321,.1309;5.4248,.6061,.2224;1.5624,1.3556,-.4416;1.4708,-2.4292,-.0935;-.0124,-2.3766,-1.088;-.115,-2.1978,.6666;3.7025,1.7973,-.1771;-3.0924,3.3745,-.6068;-1.3795,2.9746,-.2974;-2.5873,2.8434,1.0236;-4.1764,-2.498,-.4647;-4.6836,-.8781,.0926;-3.6984,-1.9312,1.1615;5.5811,.1649,1.2106;5.9536,1.5573,.1704;5.8399,-.0737,-.5264; 1.2681232 0.2744514 0.2403953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 3.30D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75643753326 -1047.75643753 1 1.044461457514e+03 -4.663495368602e+03 1.473274695255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT304.500S 2024-05-16T20:05:46.000 -77.21351 -19.17876 -19.16851 -19.16841 -19.10559 -19.09347 -14.34298 -10.28230 -10.26633 -10.22871 -10.22860 -10.19617 -10.18115 -10.16852 -6.69348 -4.85603 -4.85544 -4.85417 -1.12268 -1.06622 -1.05226 -1.04231 -0.98900 -0.92579 -0.81405 -0.74333 -0.73628 -0.70757 -0.69852 -0.64278 -0.59185 -0.56624 -0.53827 -0.52843 -0.50927 -0.49661 -0.47834 -0.47162 -0.46587 -0.45883 -0.45483 -0.45375 -0.43934 -0.43354 -0.42128 -0.39947 -0.39393 -0.38961 -0.38717 -0.37760 -0.36450 -0.35615 -0.34580 -0.33538 -0.32184 -0.31356 -0.27319 -0.27161 -0.25854 -0.04366 -0.00268 0.00953 0.01796 0.02311 0.03056 0.03187 0.03534 0.04657 0.05103 0.05526 0.05811 0.06359 0.06567 0.06976 0.07763 0.07807 0.08246 0.09045 0.09604 0.09757 0.10244 0.10724 0.11207 0.11493 0.11550 0.12218 0.12476 0.13105 0.13806 0.13995 0.14667 0.15169 0.16061 0.16226 0.16908 0.17200 0.17574 0.17724 0.18147 0.18716 0.19126 0.19507 0.20154 0.20395 0.21072 0.21821 0.22254 0.22317 0.22568 0.22900 0.23535 0.23927 0.24478 0.25582 0.26248 0.26596 0.27223 0.27805 0.28110 0.28366 0.28715 0.29291 0.29679 0.29876 0.30118 0.30885 0.31316 0.31973 0.33110 0.33189 0.33977 0.34275 0.34826 0.35067 0.36981 0.37421 0.38013 0.39096 0.41105 0.41735 0.41954 0.42758 0.43419 0.43963 0.44163 0.45006 0.45766 0.46831 0.48069 0.48449 0.50913 0.52406 0.53120 0.54302 0.54784 0.55117 0.55692 0.57243 0.58447 0.58948 0.60247 0.60827 0.62603 0.63083 0.63518 0.64695 0.65657 0.66220 0.66805 0.67468 0.68126 0.68624 0.69216 0.69547 0.71672 0.72222 0.72976 0.74002 0.74827 0.76825 0.77711 0.81057 0.82930 0.85183 0.85551 0.85755 0.87626 0.91424 0.93000 0.93578 0.94859 0.96632 0.98906 0.99218 1.00221 1.00951 1.02228 1.02821 1.03609 1.04657 1.05553 1.06431 1.06992 1.08523 1.11269 1.13836 1.14544 1.17013 1.17365 1.17884 1.19337 1.19605 1.21395 1.22443 1.23374 1.24611 1.27678 1.28101 1.29936 1.30844 1.34800 1.37242 1.39416 1.41312 1.43679 1.44367 1.44955 1.45577 1.46227 1.48485 1.48608 1.51401 1.54246 1.54359 1.54873 1.55553 1.56076 1.56522 1.56638 1.57234 1.58733 1.60214 1.61742 1.62623 1.64103 1.64741 1.66483 1.68186 1.68658 1.69327 1.69558 1.70260 1.72366 1.73513 1.74067 1.75105 1.77136 1.78326 1.79413 1.81342 1.83284 1.83550 1.86089 1.86962 1.89063 1.91346 1.98450 1.99065 1.99469 1.99982 2.00839 2.01812 2.07152 2.07365 2.08998 2.11234 2.12422 2.13400 2.14477 2.17161 2.17933 2.23151 2.28970 2.32730 2.36835 2.40263 2.42322 2.43576 2.45679 2.47084 2.47602 2.48644 2.49410 2.50287 2.50824 2.51937 2.52295 2.53138 2.53763 2.54360 2.55527 2.58181 2.59927 2.60857 2.61553 2.62035 2.64353 2.66559 2.70955 2.71762 2.73624 2.76249 2.76606 2.79438 2.81837 2.82987 2.84257 2.84803 2.86536 2.87252 2.87347 2.89807 2.90795 2.95349 2.96835 2.97365 2.97963 2.98342 3.00394 3.01081 3.01721 3.03684 3.04858 3.08340 3.08537 3.10996 3.12786 3.13182 3.19618 3.24616 3.28823 3.34290 3.36320 3.38222 3.44410 3.45808 3.60005 3.61769 3.63672 3.65608 3.74122 3.77870 3.78372 3.80228 3.80597 3.80908 3.81738 3.88216 3.91192 3.92374 3.98610 4.00188 4.05591 4.13860 4.39259 4.85334 4.98671 4.99289 5.01181 5.01426 5.03972 5.04885 5.06285 5.11638 5.13855 5.17619 5.26045 5.27293 5.42732 5.48134 5.59717 5.78201 7.29212 13.96950 13.97877 14.09805 23.67328 23.85757 23.90230 23.90435 23.93498 23.98084 24.21407 35.59916 49.87651 49.88562 49.90241 49.93197 50.03501 163.38082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.583874 -0.174873 -0.255536 -0.273351 -0.424675 -0.523680 -0.261787 -0.072509 0.242593 -0.672797 -0.028140 -0.313156 -0.311320 -0.254420 0.162979 0.197571 0.201102 0.205861 0.320243 0.187332 0.190299 0.193038 0.188973 0.191286 0.194153 0.172475 0.162192 0.172275 -0.00000 -1.5373 5.0264 -1.9496 5.6061 -70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071 12.2185 6.6350 -18.8536 20.8072 -0.6696 -0.3071 -17.3758 39.9135 -12.3970 -42.6629 61.6233 1.9042 6.9198 -2.4998 -2.4503 3.4345 -3821.0838 -860.4694 -292.3435 410.6612 -13.9012 20.4160 -4.8624 27.9524 -1.4732 -813.9479 -845.5204 -204.6763 2.6971 -8.4491 -0.3258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Wavefunction Monocrotophos CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7564375 RMSD=2.081e-09 Dipole=-0.5933269,1.2512716,-1.716699 Quadrupole=9.2562444,-0.925732,-8.3305124,12.7311426,-8.7592754,-8.6316256 PG=C01 [X(C7H14N1O5P1)] 0 -1.9023283254 0.1532360751 0.0484841262 0 -0.530684432 -0.2773323487 -0.684511965 0 -2.6955968674 0.8645920227 -1.1353223036 0 -2.6623003591 -1.2354919187 0.1988922299 0 -1.7200494564 0.9516230363 1.2876024271 0 3.461835592 -1.0976142041 0.8774063001 0 4.0374082542 0.6354517839 -0.4538987172 0 0.6525525942 -0.6626833099 -0.0297173911 0 1.7388575502 0.0327300166 -0.3863377556 0 0.5067033385 -1.8176473409 0.89568542 0 3.1237688509 -0.2114435877 0.0769874862 0 -2.3784527323 2.234080309 -1.5164969662 0 -3.8830494816 -1.3341196971 0.9887806679 0 5.4489340793 0.557929877 -0.1113948957 0 1.5911932555 0.8459083132 -1.0889050163 0 1.4784055896 -2.1490719717 1.2501394311 0 -0.0039042327 -2.6362179549 0.3799745424 0 -0.1066337457 -1.5366033995 1.7588118909 0 3.7335359904 1.3513296968 -1.097652527 0 -3.0522920416 2.4748301797 -2.336166795 0 -1.341770074 2.2984763148 -1.8535194842 0 -2.5511873243 2.9076226153 -0.675730846 0 -4.1688508643 -2.3833570495 0.9550703525 0 -4.6674685633 -0.7171596024 0.546089524 0 -3.6888367434 -1.0292308436 2.0181514962 0 5.6021103437 0.7204746862 0.9590483277 0 5.9830570284 1.3276362273 -0.6675306595 0 5.8607825922 -0.4205998558 -0.3721288367 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9023,.1532,.0485;-.5307,-.2773,-.6845;-2.6956,.8646,-1.1353;-2.6623,-1.2355,.1989;-1.72,.9516,1.2876;3.4618,-1.0976,.8774;4.0374,.6355,-.4539;.6526,-.6627,-.0297;1.7389,.0327,-.3863;.5067,-1.8176,.8957;3.1238,-.2114,.077;-2.3785,2.2341,-1.5165;-3.883,-1.3341,.9888;5.4489,.5579,-.1114;1.5912,.8459,-1.0889;1.4784,-2.1491,1.2501;-.0039,-2.6362,.38;-.1066,-1.5366,1.7588;3.7335,1.3513,-1.0977;-3.0523,2.4748,-2.3362;-1.3418,2.2985,-1.8535;-2.5512,2.9076,-.6757;-4.1689,-2.3834,.9551;-4.6675,-.7172,.5461;-3.6888,-1.0292,2.0182;5.6021,.7205,.959;5.9831,1.3276,-.6675;5.8608,-.4206,-.3721; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Monocrotophos CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 414 A 400 A 400 630 414 59 59 1098.0188855621 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 -0.0238887590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.613716 0.000000 1.592702 2.488788 0.000000 1.590203 2.498451 2.488291 0.000000 1.485282 2.610394 2.613395 2.618511 0.000000 5.570098 4.364936 6.768700 6.163151 5.587447 0.000000 5.980417 4.664100 6.771278 6.986606 6.023380 2.259906 0.000000 2.683143 1.406165 3.842530 3.371739 3.157619 2.983975 3.649977 0.000000 3.669036 2.309950 4.573550 4.617475 3.951010 2.417309 2.377220 1.338221 0.000000 3.225766 2.438394 4.644796 3.296515 3.575036 3.041642 4.506101 1.487140 2.566259 0.000000 5.039390 3.733531 6.040908 5.877256 5.126489 1.241071 1.354182 2.514341 1.480632 3.177922 0.000000 2.646842 3.227017 1.456493 3.880858 3.152961 7.137221 6.696865 4.448454 4.803691 5.528042 6.228501 0.000000 2.649461 3.892950 3.279663 1.457354 3.161089 7.349536 8.288196 4.696792 5.946854 4.417284 7.154528 4.612188 0.000000 7.364129 6.064814 8.214369 8.312928 7.314815 2.768955 1.454553 4.949934 3.757139 5.575233 2.456383 8.127224 9.585205 0.000000 3.738735 2.434660 4.287082 4.907429 4.077167 3.338108 2.536039 2.068520 1.084742 3.494173 2.196836 4.227049 6.247930 3.990065 0.000000 4.263093 3.358977 5.674055 4.368661 4.454866 2.275629 4.147989 2.128243 2.739736 1.086133 2.799627 6.460778 5.429333 4.994670 3.801810 0.000000 3.390421 2.641017 4.668726 3.010298 4.079405 3.824407 5.266059 2.119817 3.278374 1.093954 3.969089 5.740635 4.136892 6.338570 4.102091 1.786544 0.000000 3.000883 2.781261 4.565576 3.009227 3.002735 3.701832 5.175616 2.130478 3.235786 1.095516 3.875575 5.486972 3.859438 6.224876 4.082704 1.773757 1.766606 0.000000 5.874694 4.583318 6.447642 7.019929 5.965803 3.157848 1.009573 3.832648 2.494678 4.942495 2.047890 6.189595 8.341296 2.131848 2.201172 4.780225 5.661482 5.589852 0.000000 3.521190 4.081773 2.040129 4.510555 4.150510 8.094645 7.562413 5.374902 5.720210 6.444896 7.154237 1.088062 5.123820 8.994163 5.076515 7.400627 6.541629 6.444948 6.988822 0.000000 2.921284 2.942657 2.098733 4.294779 3.438569 6.485832 5.801737 4.008995 4.095912 5.283697 5.474266 1.091990 5.266168 7.223445 3.361081 6.112837 5.579390 5.411316 5.217964 1.786039 0.000000 2.920985 3.771796 2.099060 4.235884 2.893338 7.389899 6.972916 4.840286 5.172354 5.843648 6.519224 1.091047 4.747297 8.357121 4.645503 6.746611 6.191715 5.626187 6.488283 1.787586 1.794696 0.000000 3.520416 4.512186 4.133932 2.039386 4.150819 7.738640 8.856697 5.213104 6.522106 4.710028 7.659670 5.534880 1.087988 10.113867 6.912604 5.659811 4.212061 4.226654 8.978267 5.973352 6.148181 5.768086 0.000000 2.941292 4.338296 3.036011 2.099979 3.467269 8.144943 8.865913 5.351369 6.517114 5.301447 7.821712 4.266576 1.091755 10.217619 6.654866 6.349632 5.045712 4.789927 8.806669 4.594017 5.090428 4.371560 1.786645 0.000000 2.910228 4.224177 3.810182 2.099053 2.886799 7.241415 8.281127 4.814124 6.030688 4.414078 7.130813 4.985985 1.091000 9.515929 6.406923 5.342685 4.341055 3.627239 8.394458 5.625275 5.618914 4.904086 1.787236 1.795014 0.000000 7.580731 6.427136 8.559153 8.526672 7.333171 2.809429 2.109962 5.233441 4.148226 5.692912 2.790821 8.491685 9.705179 1.093496 4.505253 5.032293 6.559734 6.190621 2.849485 9.425226 7.656246 8.598394 10.252096 10.377937 9.513405 0.000000 8.004448 6.708580 8.703578 9.058837 7.956242 3.824294 2.076128 5.725596 4.446243 6.505913 3.331457 8.453238 10.352216 1.089505 4.438253 6.004735 7.256246 7.153694 2.290395 9.259478 7.483461 8.679271 10.930029 10.912734 10.310831 1.777505 0.000000 7.795646 6.400700 8.685955 8.580971 7.880782 2.788303 2.108702 5.225085 4.146803 5.676730 2.781492 8.731661 9.880732 1.093216 4.510788 4.982429 6.314204 6.434006 2.862044 9.575169 7.839940 9.051546 10.305698 10.572377 9.863017 1.772285 1.777229 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.924,.1385,.1429;-.5532,.1803,-.7074;-2.7245,1.3726,-.4677;-2.6775,-1.1152,-.4811;-1.7408,.141,1.6168;3.4484,-1.3322,.1602;4.0118,.8487,-.0229;.6341,-.4914,-.3658;1.7161,.2924,-.2905;.4965,-1.9641,-.2118;3.1037,-.1558,-.0337;-2.4147,2.7325,-.048;-3.895,-1.6321,.1309;5.4248,.6061,.2224;1.5624,1.3556,-.4416;1.4708,-2.4292,-.0935;-.0124,-2.3766,-1.088;-.115,-2.1978,.6666;3.7025,1.7973,-.1771;-3.0924,3.3745,-.6068;-1.3795,2.9746,-.2974;-2.5873,2.8434,1.0236;-4.1764,-2.498,-.4647;-4.6836,-.8781,.0926;-3.6984,-1.9312,1.1615;5.5811,.1649,1.2106;5.9536,1.5573,.1704;5.8399,-.0737,-.5264; 1.2681232 0.2744514 0.2403953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 400 RedAO= T EigKep= 3.30D-06 NBF= 400 NBsUse= 400 1.00D-06 EigRej= -1.00D+00 NBFU= 400 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 413 413 413 413 413 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.75643753326 -1047.75643753 1 1.044461457514e+03 -4.663495368602e+03 1.473274695255e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246375363 LenY= 4246203526 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8437 255.97 0.0001 0.000 58 60 0.69643 -1047.57843645 2 Singlet-A 5.4473 227.60 0.6231 0.000 57 60 0.13018 59 60 0.68832 3 Singlet-A 5.7292 216.41 0.1943 0.000 57 60 0.68113 59 60 -0.12346 4 Singlet-A 6.1783 200.68 0.0010 0.000 59 61 0.63679 59 62 0.27282 5 Singlet-A 6.4933 190.94 0.0005 0.000 57 61 0.45674 57 62 0.15669 59 61 -0.19915 59 62 0.43718 59 64 -0.11187 6 Singlet-A 6.6087 187.61 0.0320 0.000 58 61 0.63961 58 62 0.25495 58 63 0.10967 7 Singlet-A 6.6275 187.08 0.0031 0.000 56 60 0.69772 8 Singlet-A 6.7083 184.82 0.0016 0.000 57 61 -0.42938 57 62 -0.22927 59 61 -0.17324 59 62 0.44479 59 63 -0.11176 9 Singlet-A 6.8430 181.19 0.0110 0.000 55 60 0.69446 10 Singlet-A 6.8941 179.84 0.0054 0.000 57 61 -0.17072 57 62 0.11631 59 63 0.60645 59 65 0.18292 59 67 0.12773 PT7269.900S 2024-05-16T20:10:55.000 -77.21351 -19.17876 -19.16851 -19.16841 -19.10559 -19.09347 -14.34298 -10.28230 -10.26633 -10.22871 -10.22860 -10.19617 -10.18115 -10.16852 -6.69348 -4.85603 -4.85544 -4.85417 -1.12268 -1.06622 -1.05226 -1.04231 -0.98900 -0.92579 -0.81405 -0.74333 -0.73628 -0.70757 -0.69852 -0.64278 -0.59185 -0.56624 -0.53827 -0.52843 -0.50927 -0.49661 -0.47834 -0.47162 -0.46587 -0.45883 -0.45483 -0.45375 -0.43934 -0.43354 -0.42128 -0.39947 -0.39393 -0.38961 -0.38717 -0.37760 -0.36450 -0.35615 -0.34580 -0.33538 -0.32184 -0.31356 -0.27319 -0.27161 -0.25854 -0.04366 -0.00268 0.00953 0.01796 0.02311 0.03056 0.03187 0.03534 0.04657 0.05103 0.05526 0.05811 0.06359 0.06567 0.06976 0.07763 0.07807 0.08246 0.09045 0.09604 0.09757 0.10244 0.10724 0.11207 0.11493 0.11550 0.12218 0.12476 0.13105 0.13806 0.13995 0.14667 0.15169 0.16061 0.16226 0.16908 0.17200 0.17574 0.17724 0.18147 0.18716 0.19126 0.19507 0.20154 0.20395 0.21072 0.21821 0.22254 0.22317 0.22568 0.22900 0.23535 0.23927 0.24478 0.25582 0.26248 0.26596 0.27223 0.27805 0.28110 0.28366 0.28715 0.29291 0.29679 0.29876 0.30118 0.30885 0.31316 0.31973 0.33110 0.33189 0.33977 0.34275 0.34826 0.35067 0.36981 0.37421 0.38013 0.39096 0.41105 0.41735 0.41954 0.42758 0.43419 0.43963 0.44163 0.45006 0.45766 0.46831 0.48069 0.48449 0.50913 0.52406 0.53120 0.54302 0.54784 0.55117 0.55692 0.57243 0.58447 0.58948 0.60247 0.60827 0.62603 0.63083 0.63518 0.64695 0.65657 0.66220 0.66805 0.67468 0.68126 0.68624 0.69216 0.69547 0.71672 0.72222 0.72976 0.74002 0.74827 0.76825 0.77711 0.81057 0.82930 0.85183 0.85551 0.85755 0.87626 0.91424 0.93000 0.93578 0.94859 0.96632 0.98906 0.99218 1.00221 1.00951 1.02228 1.02821 1.03609 1.04657 1.05553 1.06431 1.06992 1.08523 1.11269 1.13836 1.14544 1.17013 1.17365 1.17884 1.19337 1.19605 1.21395 1.22443 1.23374 1.24611 1.27678 1.28101 1.29936 1.30844 1.34800 1.37242 1.39416 1.41312 1.43679 1.44367 1.44955 1.45577 1.46227 1.48485 1.48608 1.51401 1.54246 1.54359 1.54873 1.55553 1.56076 1.56522 1.56638 1.57234 1.58733 1.60214 1.61742 1.62623 1.64103 1.64741 1.66483 1.68186 1.68658 1.69327 1.69558 1.70260 1.72366 1.73513 1.74067 1.75105 1.77136 1.78326 1.79413 1.81342 1.83284 1.83550 1.86089 1.86962 1.89063 1.91346 1.98450 1.99065 1.99469 1.99982 2.00839 2.01812 2.07152 2.07365 2.08998 2.11234 2.12422 2.13400 2.14477 2.17161 2.17933 2.23151 2.28970 2.32730 2.36835 2.40263 2.42322 2.43576 2.45679 2.47084 2.47602 2.48644 2.49410 2.50287 2.50824 2.51937 2.52295 2.53138 2.53763 2.54360 2.55527 2.58181 2.59927 2.60857 2.61553 2.62035 2.64353 2.66559 2.70955 2.71762 2.73624 2.76249 2.76606 2.79438 2.81837 2.82987 2.84257 2.84803 2.86536 2.87252 2.87347 2.89807 2.90795 2.95349 2.96835 2.97365 2.97963 2.98342 3.00394 3.01081 3.01721 3.03684 3.04858 3.08340 3.08537 3.10996 3.12786 3.13182 3.19618 3.24616 3.28823 3.34290 3.36320 3.38222 3.44410 3.45808 3.60005 3.61769 3.63672 3.65608 3.74122 3.77870 3.78372 3.80228 3.80597 3.80908 3.81738 3.88216 3.91192 3.92374 3.98610 4.00188 4.05591 4.13860 4.39259 4.85334 4.98671 4.99289 5.01181 5.01426 5.03972 5.04885 5.06285 5.11638 5.13855 5.17619 5.26045 5.27293 5.42732 5.48134 5.59717 5.78201 7.29212 13.96950 13.97877 14.09805 23.67328 23.85757 23.90230 23.90435 23.93498 23.98084 24.21407 35.59916 49.87651 49.88562 49.90241 49.93197 50.03501 163.38082 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.583874 -0.174873 -0.255536 -0.273351 -0.424675 -0.523680 -0.261787 -0.072509 0.242593 -0.672797 -0.028140 -0.313156 -0.311320 -0.254420 0.162979 0.197571 0.201102 0.205861 0.320243 0.187332 0.190299 0.193038 0.188973 0.191286 0.194153 0.172475 0.162192 0.172275 -0.00000 -1.5373 5.0264 -1.9496 5.6061 -70.2496 -75.8331 -101.3217 20.8072 -0.6696 -0.3071 12.2185 6.6350 -18.8536 20.8072 -0.6696 -0.3071 -17.3758 39.9135 -12.3970 -42.6629 61.6233 1.9042 6.9198 -2.4998 -2.4503 3.4345 -3821.0838 -860.4694 -292.3435 410.6612 -13.9012 20.4160 -4.8624 27.9524 -1.4732 -813.9479 -845.5204 -204.6763 2.6971 -8.4491 -0.3258 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Electronic spectrum Monocrotophos CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.7564375 RMSD=2.196e-09 PG=C01 [X(C7H14N1O5P1)] 0 -1.9023283254 0.1532360751 0.0484841262 0 -0.530684432 -0.2773323487 -0.684511965 0 -2.6955968674 0.8645920227 -1.1353223036 0 -2.6623003591 -1.2354919187 0.1988922299 0 -1.7200494564 0.9516230363 1.2876024271 0 3.461835592 -1.0976142041 0.8774063001 0 4.0374082542 0.6354517839 -0.4538987172 0 0.6525525942 -0.6626833099 -0.0297173911 0 1.7388575502 0.0327300166 -0.3863377556 0 0.5067033385 -1.8176473409 0.89568542 0 3.1237688509 -0.2114435877 0.0769874862 0 -2.3784527323 2.234080309 -1.5164969662 0 -3.8830494816 -1.3341196971 0.9887806679 0 5.4489340793 0.557929877 -0.1113948957 0 1.5911932555 0.8459083132 -1.0889050163 0 1.4784055896 -2.1490719717 1.2501394311 0 -0.0039042327 -2.6362179549 0.3799745424 0 -0.1066337457 -1.5366033995 1.7588118909 0 3.7335359904 1.3513296968 -1.097652527 0 -3.0522920416 2.4748301797 -2.336166795 0 -1.341770074 2.2984763148 -1.8535194842 0 -2.5511873243 2.9076226153 -0.675730846 0 -4.1688508643 -2.3833570495 0.9550703525 0 -4.6674685633 -0.7171596024 0.546089524 0 -3.6888367434 -1.0292308436 2.0181514962 0 5.6021103437 0.7204746862 0.9590483277 0 5.9830570284 1.3276362273 -0.6675306595 0 5.8607825922 -0.4205998558 -0.3721288367 Gaussian 16 16-May-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14NO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9023,.1532,.0485;-.5307,-.2773,-.6845;-2.6956,.8646,-1.1353;-2.6623,-1.2355,.1989;-1.72,.9516,1.2876;3.4618,-1.0976,.8774;4.0374,.6355,-.4539;.6526,-.6627,-.0297;1.7389,.0327,-.3863;.5067,-1.8176,.8957;3.1238,-.2114,.077;-2.3785,2.2341,-1.5165;-3.883,-1.3341,.9888;5.4489,.5579,-.1114;1.5912,.8459,-1.0889;1.4784,-2.1491,1.2501;-.0039,-2.6362,.38;-.1066,-1.5366,1.7588;3.7335,1.3513,-1.0977;-3.0523,2.4748,-2.3362;-1.3418,2.2985,-1.8535;-2.5512,2.9076,-.6757;-4.1689,-2.3834,.9551;-4.6675,-.7172,.5461;-3.6888,-1.0292,2.0182;5.6021,.7205,.959;5.9831,1.3276,-.6675;5.8608,-.4206,-.3721; oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Monocrotophos/gaussian/octanol/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Monocrotophos CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 31 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 764 A 680 A 680 980 764 59 59 1098.0188855621 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 -0.0238887590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.613716 0.000000 1.592702 2.488788 0.000000 1.590203 2.498451 2.488291 0.000000 1.485282 2.610394 2.613395 2.618511 0.000000 5.570098 4.364936 6.768700 6.163151 5.587447 0.000000 5.980417 4.664100 6.771278 6.986606 6.023380 2.259906 0.000000 2.683143 1.406165 3.842530 3.371739 3.157619 2.983975 3.649977 0.000000 3.669036 2.309950 4.573550 4.617475 3.951010 2.417309 2.377220 1.338221 0.000000 3.225766 2.438394 4.644796 3.296515 3.575036 3.041642 4.506101 1.487140 2.566259 0.000000 5.039390 3.733531 6.040908 5.877256 5.126489 1.241071 1.354182 2.514341 1.480632 3.177922 0.000000 2.646842 3.227017 1.456493 3.880858 3.152961 7.137221 6.696865 4.448454 4.803691 5.528042 6.228501 0.000000 2.649461 3.892950 3.279663 1.457354 3.161089 7.349536 8.288196 4.696792 5.946854 4.417284 7.154528 4.612188 0.000000 7.364129 6.064814 8.214369 8.312928 7.314815 2.768955 1.454553 4.949934 3.757139 5.575233 2.456383 8.127224 9.585205 0.000000 3.738735 2.434660 4.287082 4.907429 4.077167 3.338108 2.536039 2.068520 1.084742 3.494173 2.196836 4.227049 6.247930 3.990065 0.000000 4.263093 3.358977 5.674055 4.368661 4.454866 2.275629 4.147989 2.128243 2.739736 1.086133 2.799627 6.460778 5.429333 4.994670 3.801810 0.000000 3.390421 2.641017 4.668726 3.010298 4.079405 3.824407 5.266059 2.119817 3.278374 1.093954 3.969089 5.740635 4.136892 6.338570 4.102091 1.786544 0.000000 3.000883 2.781261 4.565576 3.009227 3.002735 3.701832 5.175616 2.130478 3.235786 1.095516 3.875575 5.486972 3.859438 6.224876 4.082704 1.773757 1.766606 0.000000 5.874694 4.583318 6.447642 7.019929 5.965803 3.157848 1.009573 3.832648 2.494678 4.942495 2.047890 6.189595 8.341296 2.131848 2.201172 4.780225 5.661482 5.589852 0.000000 3.521190 4.081773 2.040129 4.510555 4.150510 8.094645 7.562413 5.374902 5.720210 6.444896 7.154237 1.088062 5.123820 8.994163 5.076515 7.400627 6.541629 6.444948 6.988822 0.000000 2.921284 2.942657 2.098733 4.294779 3.438569 6.485832 5.801737 4.008995 4.095912 5.283697 5.474266 1.091990 5.266168 7.223445 3.361081 6.112837 5.579390 5.411316 5.217964 1.786039 0.000000 2.920985 3.771796 2.099060 4.235884 2.893338 7.389899 6.972916 4.840286 5.172354 5.843648 6.519224 1.091047 4.747297 8.357121 4.645503 6.746611 6.191715 5.626187 6.488283 1.787586 1.794696 0.000000 3.520416 4.512186 4.133932 2.039386 4.150819 7.738640 8.856697 5.213104 6.522106 4.710028 7.659670 5.534880 1.087988 10.113867 6.912604 5.659811 4.212061 4.226654 8.978267 5.973352 6.148181 5.768086 0.000000 2.941292 4.338296 3.036011 2.099979 3.467269 8.144943 8.865913 5.351369 6.517114 5.301447 7.821712 4.266576 1.091755 10.217619 6.654866 6.349632 5.045712 4.789927 8.806669 4.594017 5.090428 4.371560 1.786645 0.000000 2.910228 4.224177 3.810182 2.099053 2.886799 7.241415 8.281127 4.814124 6.030688 4.414078 7.130813 4.985985 1.091000 9.515929 6.406923 5.342685 4.341055 3.627239 8.394458 5.625275 5.618914 4.904086 1.787236 1.795014 0.000000 7.580731 6.427136 8.559153 8.526672 7.333171 2.809429 2.109962 5.233441 4.148226 5.692912 2.790821 8.491685 9.705179 1.093496 4.505253 5.032293 6.559734 6.190621 2.849485 9.425226 7.656246 8.598394 10.252096 10.377937 9.513405 0.000000 8.004448 6.708580 8.703578 9.058837 7.956242 3.824294 2.076128 5.725596 4.446243 6.505913 3.331457 8.453238 10.352216 1.089505 4.438253 6.004735 7.256246 7.153694 2.290395 9.259478 7.483461 8.679271 10.930029 10.912734 10.310831 1.777505 0.000000 7.795646 6.400700 8.685955 8.580971 7.880782 2.788303 2.108702 5.225085 4.146803 5.676730 2.781492 8.731661 9.880732 1.093216 4.510788 4.982429 6.314204 6.434006 2.862044 9.575169 7.839940 9.051546 10.305698 10.572377 9.863017 1.772285 1.777229 0.000000 C7H14NO5P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 209.0523609999999 AuxInfo=1/0/N:8;9;10;11;12;13;14;7;2;3;4;5;6;1;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nP0O0O0O0O0O0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.924,.1385,.1429;-.5532,.1803,-.7074;-2.7245,1.3726,-.4677;-2.6775,-1.1152,-.4811;-1.7408,.141,1.6168;3.4484,-1.3322,.1602;4.0118,.8487,-.0229;.6341,-.4914,-.3658;1.7161,.2924,-.2905;.4965,-1.9641,-.2118;3.1037,-.1558,-.0337;-2.4147,2.7325,-.048;-3.895,-1.6321,.1309;5.4248,.6061,.2224;1.5624,1.3556,-.4416;1.4708,-2.4292,-.0935;-.0124,-2.3766,-1.088;-.115,-2.1978,.6666;3.7025,1.7973,-.1771;-3.0924,3.3745,-.6068;-1.3795,2.9746,-.2974;-2.5873,2.8434,1.0236;-4.1764,-2.498,-.4647;-4.6836,-.8781,.0926;-3.6984,-1.9312,1.1615;5.5811,.1649,1.2106;5.9536,1.5573,.1704;5.8399,-.0737,-.5264; 1.2681232 0.2744514 0.2403953 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 680 RedAO= T EigKep= 2.24D-06 NBF= 680 NBsUse= 680 1.00D-06 EigRej= -1.00D+00 NBFU= 680 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 757 757 757 757 757 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -1047.76063172469 -1047.84427045928 -0.083638734584 -1047.84385496649 0.000415492784 -1047.84595116642 -0.002096199926 -1047.84601305000 -0.000061883584 -1047.84602058431 -0.000007534310 -1047.84602178865 -0.000001204338 -1047.84602182925 -0.000000040598 -1047.84602183500 -0.000000005758 -1047.84602183516 -0.000000000153 -1047.84602183526 -0.000000000100 -1047.84602184 11 1.044157917292e+03 -4.663879147139e+03 1.473872429713e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245539927 LenY= 4244955467 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.24624 4.25498 4.26262 4.26589 4.27448 4.28085 4.30047 4.30884 4.32433 4.33296 4.34438 4.34900 4.36324 4.36764 4.38534 4.40327 4.41087 4.42073 4.42671 4.44235 4.44468 4.46351 4.47749 4.48364 4.49544 4.51312 4.52178 4.53021 4.56619 4.58133 4.59154 4.62695 4.63778 4.70218 4.72574 4.72761 4.74847 4.77259 4.78193 4.81554 4.87098 4.94193 4.95207 5.01390 5.02998 5.04392 5.05092 5.06404 5.07873 5.09086 5.12124 5.13037 5.14961 5.16446 5.18612 5.21562 5.21710 5.22593 5.24867 5.26351 5.28589 5.30285 5.31381 5.33293 5.35343 5.35450 5.39405 5.39746 5.42898 5.45638 5.47055 5.52498 5.53564 5.56873 5.57855 5.58951 5.59822 5.60411 5.60848 5.63401 5.66881 5.70382 5.71677 5.74162 5.75757 5.75953 5.76521 5.78180 5.78991 5.80100 5.82271 5.82788 5.84971 5.85188 5.86768 5.89768 5.94795 5.99987 6.01137 6.11059 6.16560 6.23933 6.27087 6.32841 6.35700 6.37568 6.47537 6.53180 6.62383 6.82576 6.95309 7.10262 7.16991 7.26180 7.26642 7.27136 7.28813 7.32902 7.33240 7.34460 7.36192 7.37834 7.38727 7.46021 7.51065 7.58104 7.68106 7.70567 7.79851 7.87878 7.91395 7.92213 7.92790 7.93980 7.95313 7.99371 8.00183 8.06900 8.07349 8.10230 8.11698 8.12975 8.24194 8.41562 8.45888 8.49400 8.64481 10.36321 10.59145 10.79333 11.18629 11.31225 14.13779 14.21856 14.24361 14.36117 14.37206 14.37816 14.39646 14.40363 14.40489 14.42504 14.43773 14.44863 14.47402 14.48964 14.51669 14.52042 14.52884 14.56620 14.64261 14.66524 14.81940 14.82957 14.84507 14.88482 14.89303 15.00322 15.09072 15.11290 24.25209 24.25985 24.28658 24.37383 24.55172 25.14221 25.74349 36.12673 50.12485 50.14047 50.14224 50.19836 50.43018 164.60255 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 P O O O O O N C C C C C C C H H H H H H H H H H H H H H 0.945809 -0.646660 -0.500959 -0.468464 -0.623036 -0.896791 -0.758189 0.758127 -0.387789 -0.312359 0.672308 -0.127212 -0.119846 -0.021681 0.145200 0.200081 0.187145 0.186785 0.258356 0.165622 0.185048 0.180100 0.165386 0.176902 0.182290 0.153269 0.147603 0.152955 -0.00000 -1.5671 4.9478 -2.2091 5.6406 -70.2557 -75.7928 -100.3075 20.5741 -0.0409 -0.3162 11.8629 6.3259 -18.1888 20.5741 -0.0409 -0.3162 -19.2057 38.4690 -12.5013 -42.2867 62.2029 -0.1901 5.9875 -2.3355 -2.9172 3.4159 -3832.1577 -865.3527 -289.2310 401.4138 -9.1467 21.2765 -4.8868 28.0652 -1.5157 -813.6205 -840.9195 -204.1742 2.7896 -6.9511 -0.3100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON13 APULGAR 2024-05-16T00:00:00.000 0 Single Point Monocrotophos CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1047.8460218 RMSD=4.363e-09 Dipole=-0.6051585,1.1701031,-1.7858915 Quadrupole=8.989335,-0.9509741,-8.0383609,12.8379895,-8.2729351,-8.3068227 PG=C01 [X(C7H14N1O5P1)] 0 -1.9023283254 0.1532360751 0.0484841262 0 -0.530684432 -0.2773323487 -0.684511965 0 -2.6955968674 0.8645920227 -1.1353223036 0 -2.6623003591 -1.2354919187 0.1988922299 0 -1.7200494564 0.9516230363 1.2876024271 0 3.461835592 -1.0976142041 0.8774063001 0 4.0374082542 0.6354517839 -0.4538987172 0 0.6525525942 -0.6626833099 -0.0297173911 0 1.7388575502 0.0327300166 -0.3863377556 0 0.5067033385 -1.8176473409 0.89568542 0 3.1237688509 -0.2114435877 0.0769874862 0 -2.3784527323 2.234080309 -1.5164969662 0 -3.8830494816 -1.3341196971 0.9887806679 0 5.4489340793 0.557929877 -0.1113948957 0 1.5911932555 0.8459083132 -1.0889050163 0 1.4784055896 -2.1490719717 1.2501394311 0 -0.0039042327 -2.6362179549 0.3799745424 0 -0.1066337457 -1.5366033995 1.7588118909 0 3.7335359904 1.3513296968 -1.097652527 0 -3.0522920416 2.4748301797 -2.336166795 0 -1.341770074 2.2984763148 -1.8535194842 0 -2.5511873243 2.9076226153 -0.675730846 0 -4.1688508643 -2.3833570495 0.9550703525 0 -4.6674685633 -0.7171596024 0.546089524 0 -3.6888367434 -1.0292308436 2.0181514962 0 5.6021103437 0.7204746862 0.9590483277 0 5.9830570284 1.3276362273 -0.6675306595 0 5.8607825922 -0.4205998558 -0.3721288367