Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_Z CONF68 water EM64L-G16RevC.01 2-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 79 79 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C10H19ClNO5P)] C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 280.53746099999984 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.707,-1.8741,1.3172;2.6092,-.1435,.2526;1.4287,.0917,1.3225;-2.9089,.6563,1.77;1.8836,-.4002,-1.135;3.1876,1.3229,.0837;3.544,-1.1825,.7234;-2.7526,.2294,-.4497;-4.1232,.6633,-.6978;-2.012,-.2825,-1.5983;-2.2683,.2767,.7931;-5.143,-.436,-.4632;-1.3721,.8049,-2.4396;-.853,-.1845,.9826;.1979,.6273,1.0084;.1527,2.0968,.7871;1.6804,-1.7217,-1.661;4.3117,1.5478,-.7851;-4.3441,1.5314,-.0781;-4.1723,1.0044,-1.7318;-1.2578,-.9939,-1.2689;-2.7155,-.858,-2.2026;-6.1429,-.066,-.6908;-4.953,-1.2979,-1.1037;-5.1388,-.7725,.5733;-2.1116,1.521,-2.8001;-.6152,1.3529,-1.8794;-.8906,.3607,-3.311;.6492,2.3751,-.1436;-.8667,2.4713,.7429;.6633,2.6099,1.6031;1.1824,-2.3723,-.9438;2.6293,-2.1649,-1.9583;1.048,-1.6086,-2.5369;4.6093,2.5832,-.6482;4.0348,1.3879,-1.8266;5.1471,.8988,-.5244; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997625/Gau-2170207.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997625/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_Z/gaussian/water/CONF6 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Phosphamidon_Z CONF68 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7286 1.6104 1.5868 1.5854 1.4748 1.3786 1.2283 1.4368 1.4384 1.4589 1.4594 1.3347 1.5177 1.0893 1.0899 1.5165 1.0878 1.0914 1.5006 1.0902 1.0905 1.0897 1.0906 1.0895 1.0902 1.3283 1.4868 1.0909 1.0868 1.0908 1.0889 1.0887 1.0863 1.086 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 105.6282 101.7202 110.8221 102.9019 117.0677 117.0241 124.0446 122.2526 119.6104 116.5645 119.257 124.137 112.9292 109.3125 107.2583 110.6729 110.072 106.3294 113.5252 110.0507 107.0739 110.1427 110.0572 105.6533 124.214 119.1073 116.6746 109.7615 111.382 111.6064 107.7831 107.8722 108.2933 111.5953 111.6265 109.7291 108.1098 107.6214 108.0068 113.8648 121.7915 124.1125 118.2553 116.4275 125.2512 111.4201 112.0304 109.8368 107.7182 107.7667 107.9042 111.9033 110.5566 106.3701 109.5885 109.089 109.2481 106.6818 110.842 111.1985 109.275 109.1261 109.6457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -29.3581 77.7889 -157.086 -99.1987 154.5129 24.6819 178.3157 -72.429 57.4287 106.9457 -75.8521 53.2698 -69.1894 172.3136 -172.9787 68.1515 -54.0911 92.3892 -143.9402 -29.0526 -85.3642 38.3064 153.194 83.7258 -152.3087 -37.9426 -98.6423 25.3232 139.6893 0.682 179.9295 -176.8902 2.3573 -178.3552 -59.0686 62.1047 58.7278 178.0144 -60.8123 -58.5183 60.7683 -178.0585 -57.2576 63.8438 -176.4563 178.8269 -60.0718 59.6282 62.7316 -176.1671 -56.4671 89.6623 -84.8855 -89.6255 95.8267 -0.4954 -177.4272 173.637 -3.2947 70.7065 -168.5358 -48.6327 -112.3115 8.4462 128.3493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 544 A 526 A 831 544 1849.2672691889 37 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= 526 RedAO= T EigKep= 1.95D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 Berny optimization. local minimum Step number 26 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00146 0.00197 0.00305 0.00458 0.00486 0.00535 0.00929 0.00960 0.01240 0.01325 0.01761 0.02047 0.02590 0.03010 0.03490 0.04355 0.04533 0.04824 0.04956 0.05426 0.05535 0.05638 0.05667 0.05792 0.05842 0.07061 0.07373 0.07630 0.09526 0.09885 0.10239 0.10358 0.10715 0.10728 0.12851 0.13137 0.13236 0.13402 0.15015 0.15489 0.15568 0.15841 0.15965 0.15996 0.16000 0.16000 0.16003 0.16008 0.16013 0.16048 0.16073 0.16150 0.16337 0.16512 0.20376 0.21680 0.21870 0.22590 0.23336 0.24708 0.24949 0.25051 0.25186 0.25882 0.26244 0.28304 0.28906 0.30616 0.30686 0.31757 0.32541 0.33659 0.33959 0.34580 0.34709 0.34727 0.34740 0.34750 0.34784 0.34807 0.34830 0.34832 0.34868 0.34879 0.34889 0.34938 0.34987 0.35163 0.35217 0.35273 0.35344 0.35982 0.36921 0.37949 0.39793 0.41309 0.48023 0.48477 0.53580 0.54673 0.56887 0.62462 0.70512 0.84591 0.92213 -2.46702734e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32148 3.05600 3.01196 3.00128 2.80629 2.64637 2.35072 2.75904 2.75993 2.78480 2.78964 2.53253 2.88439 2.05942 2.06148 2.88110 2.05546 2.06335 2.84860 2.06598 2.06595 2.06477 2.06563 2.06153 2.06580 2.51783 2.81720 2.06502 2.05776 2.06689 2.05979 2.05964 2.05410 2.05443 2.06086 2.06087 1.86132 1.78027 1.92579 1.79567 2.03007 2.04584 2.16562 2.12711 2.10798 2.03802 2.08059 2.16379 1.95745 1.89067 1.86899 1.93320 1.93233 1.87813 1.97541 1.90911 1.85819 1.92732 1.92872 1.86042 2.16569 2.07957 2.03787 1.91643 1.93595 1.93344 1.88914 1.89233 1.89539 1.93939 1.93753 1.91003 1.89673 1.88789 1.89097 1.98708 2.13549 2.15862 2.06147 2.02410 2.19587 1.93089 1.94671 1.90255 1.89797 1.88313 1.90130 1.92939 1.91161 1.84135 1.92920 1.92182 1.92872 1.84160 1.91484 1.92062 1.92572 1.92463 1.93434 -0.49877 1.37828 -2.71844 -1.52969 2.88739 0.62657 -3.12056 -1.19321 1.05788 1.98221 -1.21914 0.92709 -1.20277 3.00428 -3.09801 1.11078 -1.02191 1.56811 -2.57609 -0.55502 -1.53249 0.60649 2.62756 1.49471 -2.63152 -0.62761 -1.69003 0.46693 2.47084 -0.00239 3.12731 -3.09985 0.02985 -3.12181 -1.03455 1.07172 1.04669 3.13395 -1.04296 -1.03536 1.05191 -3.12501 -0.98538 1.12765 -3.06913 -3.13230 -1.01927 1.06714 1.09681 -3.07334 -0.98694 1.56834 -1.50676 -1.56197 1.64611 -0.01138 -3.08673 3.05821 -0.01713 1.12573 -3.04242 -0.94228 -2.08086 0.03418 2.13432 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -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 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2.06087 1.86133 1.78025 1.92579 1.79566 2.03008 2.04585 2.16563 2.12710 2.10797 2.03802 2.08059 2.16378 1.95745 1.89067 1.86899 1.93320 1.93233 1.87813 1.97541 1.90910 1.85819 1.92732 1.92872 1.86043 2.16568 2.07958 2.03786 1.91643 1.93595 1.93344 1.88914 1.89234 1.89539 1.93939 1.93753 1.91001 1.89673 1.88789 1.89097 1.98709 2.13548 2.15863 2.06146 2.02412 2.19586 1.93089 1.94671 1.90255 1.89799 1.88311 1.90130 1.92939 1.91161 1.84134 1.92920 1.92182 1.92872 1.84158 1.91486 1.92060 1.92571 1.92464 1.93435 -0.49882 1.37822 -2.71850 -1.52957 2.88753 0.62670 -3.12069 -1.19334 1.05776 1.98225 -1.21908 0.92700 -1.20287 3.00419 -3.09841 1.11038 -1.02233 1.56812 -2.57608 -0.55501 -1.53249 0.60649 2.62756 1.49470 -2.63153 -0.62762 -1.69003 0.46692 2.47083 -0.00238 3.12734 -3.09985 0.02987 -3.12179 -1.03452 1.07174 1.04671 3.13398 -1.04294 -1.03534 1.05193 -3.12499 -0.98548 1.12756 -3.06923 -3.13240 -1.01935 1.06705 1.09671 -3.07344 -0.98704 1.56837 -1.50675 -1.56196 1.64611 -0.01136 -3.08672 3.05825 -0.01711 1.12570 -3.04242 -0.94228 -2.08087 0.03419 2.13432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000871 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.473679e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7576 1.6172 1.5939 1.5882 1.485 1.4004 1.2439 1.46 1.4605 1.4737 1.4762 1.3402 1.5264 1.0898 1.0909 1.5246 1.0877 1.0919 1.5074 1.0933 1.0933 1.0926 1.0931 1.0909 1.0932 1.3324 1.4908 1.0928 1.0889 1.0938 1.09 1.0899 1.087 1.0872 1.0906 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.6458 102.002 110.3394 102.8842 116.3144 117.2182 124.0811 121.8745 120.7784 116.7697 119.209 123.976 112.1538 108.3273 107.0855 110.7644 110.7142 107.6089 113.1829 109.3841 106.4663 110.4274 110.5077 106.5943 124.0846 119.1504 116.7615 109.8035 110.922 110.7781 108.2398 108.4227 108.5981 111.1188 111.0125 109.4365 108.6744 108.1679 108.3443 113.8511 122.3547 123.6801 118.1134 115.9725 125.814 110.632 111.5384 109.0082 108.7456 107.8951 108.9364 110.5457 109.5272 105.5014 110.5352 110.1122 110.5072 105.5157 109.7123 110.0434 110.3354 110.2731 110.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 -28.5776 78.9699 -155.755 -87.6447 165.4352 35.8997 -178.7948 -68.3657 60.612 113.572 -69.8513 53.1184 -68.9137 172.1328 -177.5028 63.6432 -58.5514 89.8461 -147.599 -31.8004 -87.8054 34.7495 150.5482 85.6404 -150.7749 -35.9594 -96.8316 26.7531 141.5686 -0.137 179.1815 -177.6084 1.7102 -178.8668 -59.2752 61.4052 59.9707 179.5623 -59.7573 -59.3219 60.2698 -179.0499 -56.4582 64.6099 -175.8479 -179.4677 -58.3996 61.1426 62.8424 -176.0895 -56.5473 89.8594 -86.331 -89.4944 94.3153 -0.652 -176.8564 175.2228 -0.9815 64.4995 -174.3176 -53.9885 -119.2244 1.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452721482 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.707,-1.8741,1.3172;2.6092,-.1435,.2526;1.4287,.0917,1.3225;-2.9089,.6563,1.77;1.8836,-.4002,-1.135;3.1876,1.3229,.0837;3.544,-1.1824,.7234;-2.7526,.2295,-.4497;-4.1232,.6632,-.6978;-2.012,-.2825,-1.5983;-2.2683,.2767,.7931;-5.143,-.436,-.4632;-1.3721,.8049,-2.4396;-.853,-.1845,.9826;.1979,.6273,1.0084;.1527,2.0968,.7871;1.6804,-1.7217,-1.661;4.3117,1.5478,-.7851;-4.3441,1.5314,-.0781;-4.1723,1.0044,-1.7318;-1.2578,-.9939,-1.2689;-2.7155,-.858,-2.2026;-6.1428,-.066,-.6908;-4.953,-1.2979,-1.1037;-5.1388,-.7725,.5733;-2.1116,1.521,-2.8001;-.6152,1.3529,-1.8794;-.8906,.3607,-3.311;.6492,2.3751,-.1436;-.8667,2.4713,.743;.6633,2.6099,1.6031;1.1824,-2.3723,-.9438;2.6293,-2.1649,-1.9583;1.048,-1.6087,-2.5369;4.6093,2.5832,-.6482;4.0348,1.3879,-1.8266;5.1471,.8988,-.5245; 0.000000 3.889153 0.000000 2.902768 1.610405 0.000000 3.384686 5.778545 4.397088 0.000000 3.859604 1.586783 2.547173 5.702886 0.000000 5.187572 1.585426 2.478760 6.360511 2.480906 0.000000 4.347669 1.474756 2.541012 6.790912 2.611991 2.610211 0.000000 3.425103 5.420448 4.543515 2.265766 4.728652 6.063539 6.558736 0.000000 4.708397 6.846888 5.935744 2.750404 6.115866 7.382050 8.013314 1.458897 0.000000 3.568820 4.980081 4.528850 3.609888 3.924835 5.695886 6.088517 1.459407 2.482450 0.000000 2.708953 4.925319 3.739364 1.228311 4.627506 5.600456 5.993094 1.334668 2.411009 2.469279 0.000000 4.991528 7.790633 6.830421 3.342279 7.058678 8.531807 8.799359 2.481308 1.517662 3.333913 3.217103 0.000000 4.661876 4.898823 4.744151 4.483795 3.708637 5.237014 6.174351 2.489281 3.259215 1.516518 3.395935 4.434605 0.000000 1.728556 3.538571 2.323453 2.356620 3.466910 4.405387 4.516297 2.414791 3.773161 2.830895 1.500569 4.533971 3.599960 0.000000 2.677934 2.641902 1.378579 3.198946 2.913999 3.205848 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3.069093 2.172597 3.789890 4.325176 1.093084 4.315196 4.478699 4.212941 4.840815 6.770547 3.587482 2.421618 3.072211 2.535376 4.872290 4.339604 5.088160 0.000000 4.532587 4.064246 3.919615 4.367890 3.022968 4.331479 5.411863 2.815682 3.815095 2.169630 3.308233 5.094956 1.090913 3.222134 3.008599 2.816225 3.522097 5.096022 4.221460 3.631012 2.501425 3.072984 5.879996 5.128229 5.566691 1.774416 0.000000 5.174671 4.997370 5.142773 5.499573 3.570775 5.510567 6.111128 3.434121 4.207601 2.151437 4.341236 5.187008 1.093176 4.333932 4.425620 4.539578 3.418162 6.032203 4.937612 3.748467 2.496251 2.470476 5.914824 4.879594 5.851928 1.770603 1.770816 0.000000 4.749291 3.096371 2.778137 4.463853 3.029068 2.685512 4.568666 4.119643 5.214624 4.104243 3.783035 6.555133 3.473708 3.216182 2.136507 1.092762 4.255027 3.699413 5.197048 5.350219 4.099543 5.169786 7.363949 6.841005 6.722258 3.944755 2.404318 4.088254 0.000000 4.423246 4.336518 3.379058 2.958112 4.298045 4.243432 5.715636 3.129457 3.985032 3.733073 2.603827 5.328003 3.515338 2.671307 2.144799 1.088920 5.221491 5.413815 3.714178 4.321639 3.982353 4.750061 6.055697 5.840344 5.402935 3.729668 2.745489 4.466171 1.773325 0.000000 4.705530 3.623691 2.678929 4.028021 4.200458 3.198537 4.877864 4.617683 5.644760 5.067284 3.794972 6.874133 4.840377 3.214015 2.116820 1.093752 5.388706 4.454913 5.375442 6.056354 4.995989 6.146053 7.670467 7.340958 6.786820 5.253250 3.880644 5.610212 1.767750 1.776246 0.000000 2.971186 2.901816 3.188066 5.533604 2.106366 4.322850 3.243912 4.394896 5.782782 3.472238 4.395926 6.332654 3.865011 3.313148 3.432229 4.566704 1.089995 5.113434 6.472322 6.020072 2.456340 4.033767 7.383002 5.939726 6.407470 4.954674 3.727097 3.714030 4.475292 5.117135 5.349691 0.000000 4.664152 2.999038 4.053798 7.161536 2.093648 4.193695 2.982467 5.943423 7.298620 4.855419 6.012847 7.953925 4.790539 4.877345 4.624872 5.500891 1.089914 4.476441 7.982305 7.370360 3.985423 5.367768 8.966674 7.513516 8.125079 5.848712 4.546398 4.322968 5.102308 6.205633 6.186274 1.791497 0.000000 4.472677 3.529495 4.202214 6.291403 2.039972 4.506904 4.163874 4.667789 5.890144 3.389216 5.062419 6.626271 3.149330 4.287867 4.207848 4.877147 1.086981 4.922433 6.637039 5.799315 2.749171 3.836423 7.566909 6.177472 6.980613 4.172546 3.133170 2.560817 4.426361 5.323398 5.784129 1.784498 1.788719 0.000000 7.335940 3.519878 4.510950 8.115259 4.044319 2.040694 4.222571 7.794690 9.002938 7.392737 7.420483 10.281034 6.569651 6.386535 5.110690 4.632784 5.398915 1.087158 9.067825 9.044001 7.062204 8.377806 11.146563 10.402821 10.426016 7.164024 5.554925 6.637235 3.876985 5.550678 4.468849 6.075849 5.534863 5.837329 0.000000 6.723964 2.940616 4.282687 7.877317 2.824726 2.096864 3.678022 7.099110 8.344430 6.396904 6.964146 9.545891 5.526538 5.923542 4.830551 4.632322 3.998029 1.090561 8.612579 8.283029 6.008967 7.273308 10.435962 9.499659 9.793492 6.227664 4.656268 5.354181 3.738931 5.502530 4.875202 4.860057 4.058008 4.309062 1.787533 0.000000 6.932492 2.908492 4.286369 8.459985 3.588202 2.100991 3.010802 8.046554 9.395391 7.478476 7.655532 10.508249 6.870685 6.397185 5.252574 5.280626 4.676133 1.090566 9.617836 9.504279 6.912832 8.399706 11.465755 10.482853 10.590447 7.666400 5.967571 6.782439 4.647201 6.305403 5.242009 5.352723 4.501653 5.317142 1.786861 1.795686 0.000000 C10H19ClNO5P 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7944,-2.1257,1.0117;-2.6763,-.282,.1192;-1.4869,-1.1382,-.5646;2.843,-1.2163,-1.5782;-1.9824,.9277,.891;-3.3348,.4311,-1.1379;-3.5484,-1.1676,.9318;2.7374,.5115,-.0898;4.1015,.9606,-.4203;2.0296,1.2585,.9687;2.2317,-.5598,-.7164;5.1597,.2582,.4262;1.3069,2.4962,.4489;.8394,-.9822,-.3223;-.2605,-.5952,-.9672;-.3053,.3156,-2.1465;-1.5176,.7978,2.2689;-4.4609,1.3464,-.973;4.2737,.7809,-1.4813;4.1318,2.039,-.259;1.3311,.5949,1.4734;2.7836,1.5378,1.7074;6.1526,.6335,.1644;4.9938,.443,1.4909;5.1415,-.8205,.2529;1.9973,3.167,-.069;.5054,2.2215,-.2383;.8682,3.041,1.289;-.8869,1.2123,-1.9187;.694,.6163,-2.4576;-.7953,-.2007,-2.977;-.8585,-.0643,2.3706;-2.3749,.7044,2.9353;-.9704,1.7134,2.4784;-4.7386,1.6501,-1.9793;-4.1484,2.2125,-.3885;-5.2928,.8324,-.4903; 0.6345544 0.2063813 0.1982823 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= 541 541 541 541 541 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.93D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 539 539 539 539 539 MxSgAt= 37 MxSgA2= 37. 1 3.57127323e-01 4.41393213e+00 1.23914924e+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 29 30 31 32 33 34 35 36 37 17 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000568889 -0.013936576 0.002530503 -0.004467145 0.006062702 0.001051895 0.010761481 -0.003527831 0.005102322 -0.011372404 0.007005826 0.016223282 0.001103119 0.005296533 -0.001410324 -0.004031758 0.001368454 0.004804924 0.006390091 -0.008025070 0.002198640 -0.000746270 0.000423691 -0.000051347 -0.006093068 0.005498995 -0.003200251 0.003913925 -0.006209578 -0.005462018 0.009848893 -0.003716801 -0.009554960 -0.003220711 -0.002974293 0.000796164 0.002321136 0.003661023 -0.002383965 -0.001163726 0.004980674 0.000338743 -0.009815037 0.007964780 -0.002544269 -0.000726442 0.004503780 -0.000552216 -0.003090802 -0.011043328 -0.006473729 0.009970622 0.003694413 -0.007314977 0.000905343 0.000073128 0.002154504 0.000458861 -0.000097713 -0.001096216 0.000616337 0.000262836 0.001074838 -0.001383076 -0.000202093 -0.000072865 -0.001984050 0.001024298 -0.000612990 0.001140584 -0.001316779 -0.001400450 0.000996975 -0.000163318 0.002084749 -0.001764560 0.000879981 -0.000238778 0.000900308 -0.000018168 0.001638922 0.000961293 -0.001438190 -0.001478132 0.002226112 -0.000852681 -0.001208115 -0.002398809 -0.000916686 -0.000229647 0.001692046 -0.000376816 0.001677850 -0.000794971 0.000657961 0.002292794 0.002130782 0.000638810 0.000372664 -0.000985266 0.001476687 -0.000799253 -0.000814835 0.001582279 0.001111588 -0.002291993 -0.000775481 -0.001031413 0.000238124 -0.001465448 0.001661533 0.016223282 0.004338418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1625.35152353011 -1625.35152419712 -0.000000667010 -1625.35152420321 -0.000000006088 -1625.35152420392 -0.000000000708 -1625.35152420412 -0.000000000204 -1625.35152420429 -0.000000000169 -1625.35152420408 0.000000000211 -1625.35152420422 -0.000000000136 -1625.35152420 8 1.620395754131e+03 -7.505517686175e+03 2.422806227620e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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) PT64790.800S Sat Feb 3 02:04:21 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.006959 0.513537 -0.135613 -0.430225 -0.235048 -0.291187 -0.346763 0.195256 -0.279408 -0.142156 -0.666301 -0.389089 -0.603606 1.133898 -0.647855 -0.524238 -0.316798 -0.289611 0.178880 0.179395 0.161924 0.188109 0.160078 0.151575 0.154954 0.158566 0.166451 0.166337 0.219326 0.192009 0.207096 0.198041 0.196293 0.190135 0.191437 0.192237 0.195404 -0.00000 -101.57031 -77.21898 -19.18503 -19.17125 -19.17123 -19.11145 -19.10784 -14.35908 -10.29587 -10.26822 -10.24507 -10.22806 -10.22761 -10.20638 -10.20252 -10.17663 -10.15711 -10.15657 -9.48482 -7.24950 -7.23965 -7.23918 -6.69868 -4.86155 -4.86060 -4.85921 -1.12735 -1.07063 -1.05537 -1.05349 -0.99607 -0.95140 -0.88971 -0.80422 -0.77176 -0.75517 -0.74069 -0.71074 -0.70662 -0.66843 -0.64297 -0.63105 -0.57849 -0.55498 -0.53626 -0.52921 -0.50938 -0.50233 -0.49590 -0.48402 -0.47063 -0.46725 -0.45650 -0.45185 -0.44406 -0.44132 -0.44089 -0.42874 -0.42329 -0.41097 -0.40381 -0.39336 -0.38740 -0.37997 -0.37700 -0.37098 -0.36986 -0.36684 -0.36228 -0.34884 -0.34698 -0.34571 -0.33962 -0.33142 -0.32513 -0.31729 -0.28949 -0.26348 -0.25485 -0.03425 -0.01519 -0.00136 0.01058 0.01568 0.01751 0.02790 0.02980 0.03400 0.03791 0.03932 0.04591 0.05470 0.05542 0.05763 0.06130 0.06545 0.07146 0.07979 0.08137 0.08370 0.08618 0.08923 0.09075 0.09533 0.09635 0.09993 0.10488 0.10673 0.11014 0.11301 0.11516 0.11803 0.12386 0.12630 0.12750 0.13046 0.13523 0.14034 0.14623 0.14929 0.15331 0.15468 0.16118 0.16333 0.16819 0.17245 0.17357 0.17572 0.17874 0.18009 0.18390 0.19044 0.19296 0.19404 0.19884 0.20070 0.20310 0.20995 0.21327 0.21624 0.21794 0.22322 0.23304 0.23542 0.23800 0.23876 0.24311 0.24638 0.25031 0.25285 0.25850 0.26631 0.26908 0.27235 0.27774 0.28311 0.28556 0.28884 0.29216 0.29266 0.29840 0.30385 0.30512 0.31088 0.31458 0.31648 0.32622 0.33075 0.33410 0.33969 0.34233 0.34639 0.34821 0.35155 0.35741 0.36514 0.37003 0.37332 0.37489 0.38638 0.39213 0.39470 0.39788 0.40966 0.41207 0.41756 0.42501 0.43054 0.43661 0.45181 0.45889 0.46500 0.47032 0.47197 0.49012 0.49293 0.49912 0.50439 0.51053 0.52100 0.52667 0.53257 0.53733 0.54202 0.54515 0.55390 0.56361 0.57310 0.58357 0.59054 0.59593 0.60484 0.60980 0.61511 0.62775 0.63384 0.63778 0.65116 0.65538 0.66449 0.66811 0.67078 0.67571 0.68287 0.68351 0.69639 0.70438 0.70846 0.70960 0.71851 0.72446 0.73383 0.73637 0.74021 0.74730 0.75679 0.76195 0.76579 0.77031 0.78210 0.79742 0.80093 0.81089 0.81694 0.82283 0.84363 0.85831 0.88176 0.88449 0.90104 0.91289 0.92371 0.92700 0.93868 0.94539 0.96469 0.97847 0.98145 0.99853 1.00572 1.01734 1.02218 1.02517 1.04933 1.06446 1.06486 1.07502 1.07812 1.08834 1.10765 1.11028 1.13652 1.14653 1.15984 1.16995 1.17667 1.17952 1.18727 1.19817 1.21350 1.22351 1.22594 1.24008 1.24776 1.26492 1.27051 1.29586 1.30264 1.32093 1.33377 1.33939 1.36511 1.37953 1.38102 1.39580 1.40601 1.42159 1.43029 1.44027 1.45382 1.46064 1.46710 1.47089 1.48119 1.49239 1.50116 1.51947 1.52365 1.52706 1.54560 1.55248 1.55473 1.55732 1.56811 1.57321 1.58467 1.59614 1.59803 1.60887 1.61379 1.61894 1.63060 1.63544 1.63984 1.65416 1.66436 1.67121 1.68171 1.68780 1.69627 1.70801 1.71761 1.71994 1.72890 1.73142 1.74521 1.74678 1.75800 1.76741 1.78695 1.79139 1.79829 1.80719 1.81292 1.81692 1.83440 1.84647 1.85466 1.87346 1.87454 1.88781 1.91527 1.92704 1.93611 1.96424 1.97678 1.99445 2.00995 2.01578 2.03086 2.06173 2.08367 2.10476 2.11307 2.12762 2.14186 2.15235 2.17076 2.17296 2.18134 2.20499 2.21891 2.23877 2.26273 2.26639 2.27930 2.29556 2.31725 2.36210 2.37964 2.38521 2.39345 2.42277 2.43982 2.44892 2.45515 2.47351 2.48063 2.48999 2.49405 2.50243 2.51332 2.52470 2.52724 2.53683 2.55270 2.55630 2.56210 2.57694 2.58841 2.59400 2.60477 2.61002 2.61978 2.63504 2.63561 2.64259 2.65867 2.66001 2.67074 2.68616 2.69604 2.70481 2.72278 2.73995 2.75386 2.75877 2.77213 2.77811 2.79368 2.81973 2.82138 2.83519 2.84758 2.85648 2.86565 2.87854 2.88605 2.90489 2.91101 2.92433 2.93409 2.94888 2.96243 2.96773 2.99003 2.99729 3.00361 3.01028 3.03045 3.05240 3.07892 3.08998 3.10487 3.10903 3.11853 3.15448 3.16996 3.19646 3.24671 3.27825 3.30142 3.33338 3.33723 3.39960 3.43451 3.45851 3.50478 3.51225 3.59054 3.62214 3.69789 3.78332 3.79208 3.79635 3.80241 3.81126 3.81580 3.82157 3.82855 3.83935 3.86192 3.86391 3.87383 3.89172 3.98117 3.98773 4.02639 4.03121 4.11712 4.24791 4.25643 4.31645 4.86494 4.95629 5.00468 5.01212 5.03916 5.04653 5.09291 5.11924 5.15026 5.15493 5.17521 5.24709 5.26200 5.44412 5.48270 5.59531 5.75824 7.30669 9.84676 13.95306 13.99829 14.11219 23.58255 23.84936 23.88536 23.90570 23.91574 23.93307 23.97600 23.98770 24.01306 24.20926 26.01120 26.24913 26.77528 35.55068 49.87930 49.89012 49.92115 49.94423 50.01344 163.40151 215.85167 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 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060204 0.545975 -0.155672 -0.439152 -0.263778 -0.316857 -0.349884 0.185533 -0.273647 -0.107826 -0.767574 -0.394896 -0.616580 1.122268 -0.601543 -0.512880 -0.306236 -0.296286 0.179818 0.181309 0.163658 0.188249 0.161533 0.152509 0.156196 0.160403 0.168760 0.168015 0.220617 0.194224 0.211774 0.196556 0.202258 0.194675 0.194815 0.195485 0.197977 -0.00000 4.43782228e-01 4.58165871e+00 1.03269088e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1280 11.6454 2.6248 11.9907 -122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536 0.7050 -5.2339 4.5289 -3.3187 17.7002 -1.1536 -15.3860 28.4448 22.5781 -6.7804 128.7133 -9.8674 -29.6810 24.4554 7.1672 -19.1932 -5131.4912 -1283.0113 -998.3196 -155.0032 268.0049 -16.6627 -11.7556 32.7418 -6.0474 -1140.8805 -1140.5645 -385.4159 -38.7104 54.6630 -1.9190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1625.3515242 2.196E-9 5.297E-6 -0.4271005,3.4448283,-3.0177278,12.7157321,3.7319627,2.6800716 C01 [X(C10H19Cl1N1O5P1)] -0.4449744 1.1509565 -4.5532721 -0.000000015 -0.000000366 0.000008118 0.000012344 -0.000017306 -0.000001830 -0.000018052 0.000008786 0.000009793 -0.000001365 0.000007880 -0.000005943 0.000000875 -0.000005073 -0.000004912 -0.000001349 0.000010510 0.000001988 -0.000004638 0.000005111 0.000006268 -0.000002693 -0.000000892 -0.000013169 0.000002058 0.000004399 -0.000002302 0.000001385 -0.000002793 0.000002976 0.000004507 0.000004076 0.000012317 -0.000002996 0.000001099 0.000000054 0.000001513 -0.000001386 -0.000002693 -0.000007631 0.000013854 -0.000004127 0.000007115 -0.000000622 0.000002539 -0.000005221 0.000007433 -0.000007359 -0.000001503 -0.000001773 0.000008849 0.000004219 -0.000002893 -0.000004429 0.000000394 0.000002842 -0.000005833 0.000001259 -0.000002256 -0.000004615 0.000000375 -0.000000699 0.000003414 -0.000001237 -0.000003100 0.000001617 0.000000825 0.000002972 -0.000003194 0.000000250 0.000000652 0.000001580 -0.000000448 0.000005626 -0.000000063 0.000001662 -0.000006531 -0.000004344 0.000001032 -0.000003397 -0.000001359 0.000001998 -0.000009214 0.000001227 0.000003026 -0.000000258 -0.000003405 0.000001064 0.000001844 -0.000005034 0.000001113 0.000005158 -0.000005724 -0.000001224 -0.000002515 0.000006564 0.000000001 -0.000004984 0.000008330 0.000000013 -0.000006034 0.000006132 0.000000056 -0.000002206 -0.000003294 0.000001375 -0.000005805 -0.000000414 -0.000000089 -0.000002137 0.000002278 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7665,-1.8975,1.4311;2.6558,-.1439,.2253;1.4505,.0336,1.2887;-2.9113,.7497,1.7825;1.9794,-.3041,-1.209;3.2644,1.3219,.1682;3.5629,-1.2398,.6515;-2.7681,.2154,-.4324;-4.1465,.6666,-.6935;-2.0301,-.3618,-1.5732;-2.2758,.3029,.811;-5.1688,-.443,-.4624;-1.336,.689,-2.4325;-.8672,-.1916,1.0196;.2064,.5964,.978;.2027,2.0618,.7041;1.5638,-1.6054,-1.7244;4.388,1.6309,-.7122;-4.3541,1.5229,-.0522;-4.1799,1.0128,-1.7275;-1.309,-1.0887,-1.2061;-2.7602,-.9181,-2.1645;-6.1733,-.0736,-.6859;-4.9676,-1.3004,-1.1102;-5.1479,-.779,.577;-2.0495,1.4312,-2.8;-.5567,1.2032,-1.8683;-.8728,.2046,-3.2961;.7845,2.2873,-.193;-.8092,2.4408,.5694;.6677,2.5827,1.546;.9157,-2.1111,-1.0087;2.4446,-2.2112,-1.9371;1.0168,-1.3941,-2.6396;4.6281,2.674,-.5222;4.0891,1.4941,-1.752;5.2404,.9962,-.4671; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization Phosphamidon_Z CONF68 water EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7665,-1.8975,1.4311;2.6558,-.1439,.2253;1.4505,.0336,1.2887;-2.9113,.7497,1.7825;1.9794,-.3041,-1.209;3.2644,1.3219,.1681;3.5629,-1.2398,.6515;-2.7681,.2154,-.4324;-4.1465,.6666,-.6935;-2.0301,-.3618,-1.5732;-2.2758,.3029,.811;-5.1688,-.443,-.4624;-1.336,.689,-2.4325;-.8672,-.1916,1.0196;.2064,.5964,.978;.2027,2.0618,.7041;1.5638,-1.6054,-1.7244;4.388,1.6309,-.7122;-4.3541,1.5229,-.0522;-4.1799,1.0128,-1.7275;-1.309,-1.0887,-1.2061;-2.7602,-.9181,-2.1645;-6.1733,-.0736,-.6859;-4.9676,-1.3004,-1.1102;-5.1479,-.779,.577;-2.0495,1.4312,-2.8;-.5567,1.2032,-1.8683;-.8728,.2046,-3.2961;.7845,2.2873,-.193;-.8092,2.4408,.5694;.6677,2.5827,1.546;.9157,-2.1111,-1.0087;2.4446,-2.2112,-1.9371;1.0168,-1.3941,-2.6396;4.6281,2.674,-.5222;4.0891,1.4941,-1.752;5.2404,.9962,-.4671; Optimization Phosphamidon_Z CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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_new/Phosphamidon_Z/gaussian/water/CONF68/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7576 1.6172 1.5939 1.5882 1.485 1.4004 1.2439 1.46 1.4605 1.4737 1.4762 1.3402 1.5264 1.0898 1.0909 1.5246 1.0877 1.0919 1.5074 1.0933 1.0933 1.0926 1.0931 1.0909 1.0932 1.3324 1.4908 1.0928 1.0889 1.0938 1.09 1.0899 1.087 1.0872 1.0906 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.6458 102.002 110.3394 102.8842 116.3144 117.2182 124.0811 121.8745 120.7784 116.7697 119.209 123.976 112.1538 108.3273 107.0855 110.7644 110.7142 107.6089 113.1829 109.3841 106.4663 110.4274 110.5077 106.5943 124.0846 119.1504 116.7615 109.8035 110.922 110.7781 108.2398 108.4227 108.5981 111.1188 111.0125 109.4365 108.6744 108.1679 108.3443 113.8511 122.3547 123.6801 118.1134 115.9725 125.814 110.632 111.5384 109.0082 108.7456 107.8951 108.9364 110.5457 109.5272 105.5014 110.5352 110.1122 110.5072 105.5157 109.7123 110.0434 110.3354 110.2731 110.8297 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 31 -28.5776 78.9699 -155.755 -87.6447 165.4352 35.8997 -178.7948 -68.3657 60.612 113.572 -69.8513 53.1184 -68.9137 172.1328 -177.5028 63.6432 -58.5514 89.8461 -147.599 -31.8004 -87.8054 34.7495 150.5482 85.6404 -150.7749 -35.9594 -96.8316 26.7531 141.5686 -0.137 179.1815 -177.6084 1.7102 -178.8668 -59.2752 61.4052 59.9707 179.5623 -59.7573 -59.3219 60.2698 -179.0499 -56.4582 64.6099 -175.8479 -179.4677 -58.3996 61.1426 62.8424 -176.0895 -56.5473 89.8594 -86.331 -89.4944 94.3153 -0.652 -176.8564 175.2228 -0.9815 64.4995 -174.3176 -53.9885 -119.2244 1.9586 122.2877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00149 0.00179 0.00239 0.00268 0.00278 0.00290 0.00332 0.00344 0.00477 0.00680 0.01247 0.01427 0.01879 0.02297 0.02963 0.04033 0.04273 0.04337 0.04388 0.04415 0.04438 0.04473 0.04766 0.04866 0.05352 0.05443 0.05634 0.07021 0.08126 0.08304 0.08309 0.08317 0.08338 0.08387 0.10621 0.10950 0.11716 0.12143 0.12213 0.12236 0.12331 0.12459 0.12554 0.12689 0.13389 0.13640 0.14097 0.14289 0.14487 0.14743 0.15213 0.16031 0.16273 0.16932 0.18123 0.18552 0.18715 0.18806 0.18859 0.19196 0.19723 0.20758 0.21499 0.22197 0.23042 0.23799 0.24619 0.26421 0.26907 0.28727 0.29367 0.29637 0.31316 0.31908 0.32796 0.33214 0.33338 0.33359 0.33441 0.33498 0.33628 0.33743 0.33828 0.33977 0.34011 0.34090 0.34241 0.34339 0.34497 0.34532 0.34633 0.34940 0.35073 0.35336 0.35521 0.35588 0.37434 0.38003 0.40141 0.45374 0.51218 0.59696 0.61953 0.70312 0.77433 Angle between quadratic step and forces= 78.80 degrees. 1 2 0.00020884 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.32148 3.05600 3.01196 3.00128 2.80629 2.64637 2.35072 2.75904 2.75993 2.78480 2.78964 2.53253 2.88439 2.05942 2.06148 2.88110 2.05546 2.06335 2.84860 2.06598 2.06595 2.06477 2.06563 2.06153 2.06580 2.51783 2.81720 2.06502 2.05776 2.06689 2.05979 2.05964 2.05410 2.05443 2.06086 2.06087 1.86132 1.78027 1.92579 1.79567 2.03007 2.04584 2.16562 2.12711 2.10798 2.03802 2.08059 2.16379 1.95745 1.89067 1.86899 1.93320 1.93233 1.87813 1.97541 1.90911 1.85819 1.92732 1.92872 1.86042 2.16569 2.07957 2.03787 1.91643 1.93595 1.93344 1.88914 1.89233 1.89539 1.93939 1.93753 1.91003 1.89673 1.88789 1.89097 1.98708 2.13549 2.15862 2.06147 2.02410 2.19587 1.93089 1.94671 1.90255 1.89797 1.88313 1.90130 1.92939 1.91161 1.84135 1.92920 1.92182 1.92872 1.84160 1.91484 1.92062 1.92572 1.92463 1.93434 -0.49877 1.37828 -2.71844 -1.52969 2.88739 0.62657 -3.12056 -1.19321 1.05788 1.98221 -1.21914 0.92709 -1.20277 3.00428 -3.09801 1.11078 -1.02191 1.56811 -2.57609 -0.55502 -1.53249 0.60649 2.62756 1.49471 -2.63152 -0.62761 -1.69003 0.46693 2.47084 -0.00239 3.12731 -3.09985 0.02985 -3.12181 -1.03455 1.07172 1.04669 3.13395 -1.04296 -1.03536 1.05191 -3.12501 -0.98538 1.12765 -3.06913 -3.13230 -1.01927 1.06714 1.09681 -3.07334 -0.98694 1.56834 -1.50676 -1.56197 1.64611 -0.01138 -3.08673 3.05821 -0.01713 1.12573 -3.04242 -0.94228 -2.08086 0.03418 2.13432 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00013 -0.00016 -0.00015 0.00024 0.00027 0.00024 -0.00010 -0.00010 -0.00008 0.00013 0.00011 -0.00031 -0.00032 -0.00031 -0.00051 -0.00050 -0.00051 0.00007 0.00007 0.00009 0.00004 0.00004 0.00005 -0.00006 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00021 -0.00020 -0.00021 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00005 0.00007 -0.00007 -0.00003 -0.00004 -0.00009 -0.00005 -0.00005 0.00004 0.00006 0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00003 -0.00000 -0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00013 -0.00016 -0.00015 0.00024 0.00027 0.00024 -0.00010 -0.00010 -0.00008 0.00013 0.00011 -0.00031 -0.00032 -0.00031 -0.00051 -0.00050 -0.00051 0.00007 0.00007 0.00009 0.00004 0.00004 0.00005 -0.00006 -0.00008 -0.00007 -0.00003 -0.00004 -0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 -0.00021 -0.00020 -0.00021 -0.00020 -0.00019 -0.00020 -0.00021 -0.00020 -0.00021 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00005 0.00005 0.00007 -0.00007 -0.00003 -0.00004 -0.00009 -0.00005 -0.00005 3.32152 3.05606 3.01197 3.00131 2.80628 2.64634 2.35071 2.75903 2.75995 2.78480 2.78963 2.53256 2.88440 2.05942 2.06148 2.88110 2.05545 2.06336 2.84858 2.06598 2.06595 2.06477 2.06563 2.06153 2.06580 2.51783 2.81721 2.06502 2.05775 2.06689 2.05979 2.05964 2.05410 2.05443 2.06086 2.06087 1.86133 1.78025 1.92577 1.79564 2.03009 2.04587 2.16563 2.12712 2.10797 2.03803 2.08058 2.16379 1.95745 1.89067 1.86899 1.93320 1.93232 1.87814 1.97541 1.90911 1.85819 1.92731 1.92872 1.86043 2.16568 2.07960 2.03785 1.91643 1.93594 1.93344 1.88915 1.89235 1.89539 1.93939 1.93752 1.91001 1.89673 1.88790 1.89097 1.98708 2.13547 2.15864 2.06147 2.02412 2.19584 1.93089 1.94671 1.90254 1.89800 1.88311 1.90131 1.92941 1.91160 1.84135 1.92920 1.92181 1.92872 1.84158 1.91486 1.92060 1.92571 1.92464 1.93435 -0.49890 1.37812 -2.71859 -1.52945 2.88766 0.62681 -3.12066 -1.19331 1.05780 1.98233 -1.21903 0.92678 -1.20309 3.00397 -3.09851 1.11028 -1.02243 1.56818 -2.57601 -0.55494 -1.53245 0.60654 2.62761 1.49464 -2.63160 -0.62768 -1.69006 0.46689 2.47081 -0.00238 3.12733 -3.09988 0.02984 -3.12178 -1.03451 1.07175 1.04672 3.13398 -1.04294 -1.03533 1.05193 -3.12499 -0.98559 1.12745 -3.06934 -3.13250 -1.01946 1.06694 1.09660 -3.07354 -0.98715 1.56835 -1.50677 -1.56198 1.64608 -0.01135 -3.08668 3.05827 -0.01706 1.12566 -3.04245 -0.94231 -2.08095 0.03413 2.13427 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001047 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.190262e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 2 3 4 5 6 8 8 8 9 9 9 10 10 10 11 12 12 12 13 13 13 14 15 16 16 16 17 17 17 18 18 18 14 3 5 6 7 15 11 17 18 9 10 11 12 19 20 13 21 22 14 23 24 25 26 27 28 15 16 29 30 31 32 33 34 35 36 37 1.7576 1.6172 1.5939 1.5882 1.485 1.4004 1.2439 1.46 1.4605 1.4737 1.4762 1.3402 1.5264 1.0898 1.0909 1.5246 1.0877 1.0919 1.5074 1.0933 1.0933 1.0926 1.0931 1.0909 1.0932 1.3324 1.4908 1.0928 1.0889 1.0938 1.09 1.0899 1.087 1.0872 1.0906 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 3 5 5 6 2 2 2 9 9 10 8 8 8 12 12 19 8 8 8 13 13 21 4 4 8 9 9 9 23 23 24 10 10 10 26 26 27 1 1 11 3 3 14 15 15 15 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 2 2 2 2 2 2 3 5 6 8 8 8 9 9 9 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 5 6 7 6 7 7 15 17 18 10 11 11 12 19 20 19 20 20 13 21 22 21 22 22 8 14 14 23 24 25 24 25 25 26 27 28 27 28 28 11 15 15 14 16 16 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 106.6458 102.002 110.3394 102.8842 116.3144 117.2182 124.0811 121.8745 120.7784 116.7697 119.209 123.976 112.1538 108.3273 107.0855 110.7644 110.7142 107.6089 113.1829 109.3841 106.4663 110.4274 110.5077 106.5943 124.0846 119.1504 116.7615 109.8035 110.922 110.7781 108.2398 108.4227 108.5981 111.1188 111.0125 109.4365 108.6744 108.1679 108.3443 113.8511 122.3547 123.6801 118.1134 115.9725 125.814 110.632 111.5384 109.0082 108.7456 107.8951 108.9364 110.5457 109.5272 105.5014 110.5352 110.1122 110.5072 105.5157 109.7123 110.0434 110.3354 110.2731 110.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 5 6 7 3 6 7 3 5 7 2 2 2 2 2 2 2 2 10 10 10 11 11 11 9 9 9 11 11 11 9 9 10 10 8 8 8 19 19 19 20 20 20 8 8 8 21 21 21 22 22 22 4 4 8 8 1 1 11 11 3 3 3 14 14 2 2 2 2 2 2 2 2 2 3 3 5 5 5 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 3 3 3 5 5 5 6 6 6 15 15 17 17 17 18 18 18 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 15 15 15 17 17 17 18 18 18 14 16 32 33 34 35 36 37 12 19 20 12 19 20 13 21 22 13 21 22 4 14 4 14 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 15 1 15 3 16 3 16 29 30 31 29 30 -28.5776 78.9699 -155.755 -87.6447 165.4352 35.8997 -178.7948 -68.3657 60.612 113.572 -69.8513 53.1184 -68.9137 172.1328 -177.5028 63.6432 -58.5514 89.8461 -147.599 -31.8004 -87.8054 34.7495 150.5482 85.6404 -150.7749 -35.9594 -96.8316 26.7531 141.5686 -0.137 179.1815 -177.6084 1.7102 -178.8668 -59.2752 61.4052 59.9707 179.5623 -59.7573 -59.3219 60.2698 -179.0499 -56.4582 64.6099 -175.8479 -179.4677 -58.3996 61.1426 62.8424 -176.0895 -56.5473 89.8594 -86.331 -89.4944 94.3153 -0.652 -176.8564 175.2228 -0.9815 64.4995 -174.3176 -53.9885 -119.2244 1.9586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 544 A 526 A 526 831 544 79 79 1836.9937680478 37 37 37 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 -0.0457572522 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.030042 0.000000 2.943534 1.617165 0.000000 3.425092 5.849469 4.447657 0.000000 4.129028 1.593861 2.575327 5.829108 0.000000 5.311115 1.588210 2.491147 6.408802 2.488314 0.000000 4.447939 1.485027 2.547545 6.866774 2.616142 2.623969 0.000000 3.455934 5.475489 4.559821 2.282970 4.838591 6.162498 6.585916 0.000000 4.744773 6.911788 5.971271 2.768293 6.223715 7.489542 8.054696 1.473655 0.000000 3.602900 5.023952 4.523428 3.643188 4.026433 5.822281 6.082907 1.476215 2.512075 0.000000 2.739406 4.986346 3.766425 1.243945 4.749256 5.669693 6.041184 1.340159 2.428006 2.487255 0.000000 5.008158 7.860529 6.863607 3.399840 7.188468 8.638987 8.838499 2.489544 1.526354 3.330477 3.247704 0.000000 4.684239 4.867529 4.694876 4.500194 3.670901 5.322394 6.101713 2.505126 3.305052 1.524610 3.398890 4.455696 0.000000 1.757649 3.611777 2.344097 2.376232 3.616968 4.481748 4.567271 2.426440 3.798053 2.846756 1.507415 4.556729 3.593426 0.000000 2.714973 2.667288 1.400397 3.223436 2.955884 3.245593 3.839856 3.313883 4.663270 3.525370 2.505017 5.661072 3.744184 1.332376 0.000000 4.140505 3.333478 2.451971 3.547067 3.523331 3.195053 4.711042 3.677880 4.776579 4.005669 3.041082 6.040573 3.753741 2.514417 1.490796 0.000000 3.933572 2.670154 3.431916 6.153987 1.460020 3.878515 3.126463 4.873412 6.231549 3.805997 4.981200 6.947836 3.764950 3.929141 3.740740 4.604150 0.000000 6.603963 2.651301 3.896698 7.764040 3.129273 1.460495 3.283464 7.300164 8.588850 6.775280 6.963494 9.782490 6.050725 5.825661 4.627456 4.439414 4.412921 0.000000 5.173938 7.210671 6.140732 2.458761 6.692448 7.624284 8.414617 2.090288 1.089797 3.356532 2.559779 2.167225 3.933174 4.030702 4.766233 4.650451 6.899536 8.767637 0.000000 5.486185 7.202729 6.462039 3.741480 6.319880 7.688109 8.407464 2.075166 1.090888 2.556425 3.251665 2.167416 2.947860 4.468955 5.170336 5.120601 6.312369 8.650022 1.759827 0.000000 2.811275 4.319873 3.885648 3.857290 3.380703 5.349342 5.216206 2.104317 3.375644 1.087700 2.634321 3.983499 2.159885 2.439993 3.147324 3.982388 2.964583 6.332130 4.174210 3.595906 0.000000 4.226414 5.970259 5.528154 4.287632 4.873792 6.837753 6.929273 2.070065 2.568471 1.091879 3.252561 2.987396 2.164030 3.774920 4.579228 5.088005 4.400346 7.726807 3.600142 2.436281 1.747471 0.000000 6.086162 8.876264 7.876045 4.172714 8.172676 9.578427 9.896537 3.426767 2.157709 4.246884 4.191968 1.093271 5.199138 5.574681 6.626978 6.866246 7.955317 10.697978 2.501986 2.497693 4.996185 3.814255 0.000000 4.946072 7.825416 6.980372 4.098645 7.018747 8.733609 8.710687 2.755814 2.171803 3.118340 3.675180 1.093254 4.346782 4.751669 5.893001 6.428670 6.567293 9.812127 3.076787 2.520411 3.665944 2.475953 1.771621 0.000000 4.601826 7.837398 6.686189 2.965227 7.362979 8.680294 8.723272 2.769670 2.169529 3.810256 3.078005 1.092630 5.073736 4.343392 5.542581 6.059320 7.143265 9.919840 2.514929 3.075448 4.244087 3.638209 1.773158 1.775099 0.000000 5.534288 5.811497 5.560633 4.712396 4.666323 6.087620 7.109545 2.756816 3.069093 2.172597 3.789890 4.325176 1.093084 4.315196 4.478699 4.212941 4.840815 6.770547 3.587482 2.421618 3.072211 2.535376 4.872290 4.339604 5.088160 0.000000 4.532587 4.064246 3.919615 4.367890 3.022968 4.331479 5.411863 2.815682 3.815095 2.169630 3.308233 5.094956 1.090913 3.222134 3.008599 2.816225 3.522097 5.096022 4.221460 3.631012 2.501425 3.072984 5.879996 5.128229 5.566691 1.774416 0.000000 5.174671 4.997370 5.142773 5.499573 3.570775 5.510567 6.111128 3.434121 4.207601 2.151437 4.341236 5.187008 1.093176 4.333932 4.425620 4.539578 3.418162 6.032203 4.937612 3.748467 2.496251 2.470476 5.914824 4.879594 5.851928 1.770603 1.770816 0.000000 4.749291 3.096371 2.778137 4.463853 3.029068 2.685512 4.568666 4.119643 5.214624 4.104243 3.783035 6.555133 3.473708 3.216182 2.136507 1.092762 4.255027 3.699413 5.197048 5.350219 4.099543 5.169786 7.363949 6.841005 6.722258 3.944755 2.404318 4.088254 0.000000 4.423246 4.336518 3.379058 2.958112 4.298045 4.243432 5.715636 3.129457 3.985032 3.733073 2.603827 5.328003 3.515338 2.671307 2.144799 1.088920 5.221491 5.413815 3.714178 4.321639 3.982353 4.750061 6.055697 5.840344 5.402935 3.729668 2.745489 4.466171 1.773325 0.000000 4.705530 3.623691 2.678929 4.028021 4.200458 3.198537 4.877864 4.617683 5.644760 5.067284 3.794972 6.874133 4.840377 3.214015 2.116820 1.093752 5.388706 4.454913 5.375442 6.056354 4.995989 6.146053 7.670467 7.340958 6.786820 5.253250 3.880644 5.610212 1.767750 1.776246 0.000000 2.971186 2.901816 3.188066 5.533604 2.106366 4.322850 3.243912 4.394896 5.782782 3.472238 4.395926 6.332654 3.865011 3.313148 3.432229 4.566704 1.089995 5.113434 6.472322 6.020072 2.456340 4.033767 7.383002 5.939726 6.407470 4.954674 3.727097 3.714030 4.475292 5.117135 5.349691 0.000000 4.664152 2.999038 4.053798 7.161536 2.093648 4.193695 2.982467 5.943423 7.298620 4.855419 6.012847 7.953925 4.790539 4.877345 4.624872 5.500891 1.089914 4.476441 7.982305 7.370360 3.985423 5.367768 8.966674 7.513516 8.125079 5.848712 4.546398 4.322968 5.102308 6.205633 6.186274 1.791497 0.000000 4.472677 3.529495 4.202214 6.291403 2.039972 4.506904 4.163874 4.667789 5.890144 3.389216 5.062419 6.626271 3.149330 4.287867 4.207848 4.877147 1.086981 4.922433 6.637039 5.799315 2.749171 3.836423 7.566909 6.177472 6.980613 4.172546 3.133170 2.560817 4.426361 5.323398 5.784129 1.784498 1.788719 0.000000 7.335940 3.519878 4.510950 8.115259 4.044319 2.040694 4.222571 7.794690 9.002938 7.392737 7.420483 10.281034 6.569651 6.386535 5.110690 4.632784 5.398915 1.087158 9.067825 9.044001 7.062204 8.377806 11.146563 10.402821 10.426016 7.164024 5.554925 6.637235 3.876985 5.550678 4.468849 6.075849 5.534863 5.837329 0.000000 6.723964 2.940616 4.282687 7.877317 2.824726 2.096864 3.678022 7.099110 8.344430 6.396904 6.964146 9.545891 5.526538 5.923542 4.830551 4.632322 3.998029 1.090561 8.612579 8.283029 6.008967 7.273308 10.435962 9.499659 9.793492 6.227664 4.656268 5.354181 3.738931 5.502530 4.875202 4.860057 4.058008 4.309062 1.787533 0.000000 6.932492 2.908492 4.286369 8.459985 3.588202 2.100991 3.010802 8.046554 9.395391 7.478476 7.655532 10.508249 6.870685 6.397185 5.252574 5.280626 4.676133 1.090566 9.617836 9.504279 6.912832 8.399706 11.465755 10.482853 10.590447 7.666400 5.967571 6.782439 4.647201 6.305403 5.242009 5.352723 4.501653 5.317142 1.786861 1.795686 0.000000 C10H19ClNO5P 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7944,-2.1257,1.0117;-2.6763,-.282,.1192;-1.4869,-1.1382,-.5646;2.843,-1.2163,-1.5782;-1.9824,.9277,.891;-3.3348,.4311,-1.1379;-3.5484,-1.1676,.9318;2.7374,.5115,-.0898;4.1015,.9606,-.4203;2.0296,1.2585,.9687;2.2317,-.5598,-.7164;5.1597,.2582,.4262;1.3069,2.4962,.4489;.8394,-.9822,-.3223;-.2605,-.5952,-.9672;-.3053,.3156,-2.1465;-1.5176,.7978,2.2689;-4.4609,1.3464,-.973;4.2737,.7809,-1.4813;4.1318,2.039,-.259;1.3311,.5949,1.4734;2.7836,1.5378,1.7074;6.1526,.6335,.1644;4.9938,.443,1.4909;5.1415,-.8205,.2529;1.9973,3.167,-.069;.5054,2.2215,-.2383;.8682,3.041,1.289;-.8869,1.2123,-1.9187;.694,.6163,-2.4576;-.7953,-.2007,-2.977;-.8585,-.0643,2.3706;-2.3749,.7044,2.9353;-.9704,1.7134,2.4784;-4.7386,1.6501,-1.9793;-4.1484,2.2125,-.3885;-5.2928,.8324,-.4903; 0.6345544 0.2063813 0.1982823 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= 526 RedAO= T EigKep= 1.93D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 538 537 538 538 538 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35152420437 -1625.35152420 1 1.620395754017e+03 -7.505517685302e+03 2.422806226860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11468 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686147143. 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= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.53D-14 1.00D-09 XBig12= 1.32D+02 4.60D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.53D-14 1.00D-09 XBig12= 1.99D+01 1.17D+00. 111 vectors produced by pass 2 Test12= 3.53D-14 1.00D-09 XBig12= 1.93D-01 7.61D-02. 111 vectors produced by pass 3 Test12= 3.53D-14 1.00D-09 XBig12= 7.81D-04 2.42D-03. 111 vectors produced by pass 4 Test12= 3.53D-14 1.00D-09 XBig12= 2.26D-06 1.47D-04. 92 vectors produced by pass 5 Test12= 3.53D-14 1.00D-09 XBig12= 4.89D-09 6.37D-06. 26 vectors produced by pass 6 Test12= 3.53D-14 1.00D-09 XBig12= 6.26D-12 2.27D-07. 3 vectors produced by pass 7 Test12= 3.53D-14 1.00D-09 XBig12= 7.75D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 676 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.388 -3.209 237.042 8.157 -1.791 238.874 250.191 -3.400 242.159 7.143 -3.263 245.172 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22282.900S Sat Feb 3 02:59:18 2024 -101.57031 -77.21898 -19.18503 -19.17125 -19.17123 -19.11145 -19.10784 -14.35908 -10.29587 -10.26822 -10.24507 -10.22806 -10.22761 -10.20638 -10.20252 -10.17663 -10.15711 -10.15657 -9.48482 -7.24950 -7.23965 -7.23918 -6.69868 -4.86155 -4.86060 -4.85921 -1.12735 -1.07063 -1.05537 -1.05349 -0.99607 -0.95140 -0.88971 -0.80422 -0.77176 -0.75517 -0.74069 -0.71074 -0.70662 -0.66843 -0.64297 -0.63105 -0.57849 -0.55498 -0.53626 -0.52921 -0.50938 -0.50233 -0.49590 -0.48402 -0.47063 -0.46725 -0.45650 -0.45185 -0.44406 -0.44132 -0.44089 -0.42874 -0.42329 -0.41097 -0.40381 -0.39336 -0.38740 -0.37997 -0.37700 -0.37098 -0.36986 -0.36684 -0.36228 -0.34884 -0.34698 -0.34571 -0.33962 -0.33142 -0.32513 -0.31729 -0.28949 -0.26348 -0.25485 -0.03425 -0.01519 -0.00136 0.01058 0.01568 0.01751 0.02790 0.02980 0.03400 0.03791 0.03932 0.04591 0.05470 0.05542 0.05763 0.06130 0.06545 0.07146 0.07979 0.08137 0.08370 0.08618 0.08923 0.09075 0.09533 0.09635 0.09993 0.10488 0.10673 0.11014 0.11301 0.11516 0.11803 0.12386 0.12630 0.12750 0.13046 0.13523 0.14034 0.14623 0.14929 0.15331 0.15468 0.16118 0.16333 0.16819 0.17245 0.17357 0.17572 0.17874 0.18009 0.18390 0.19044 0.19296 0.19404 0.19884 0.20070 0.20310 0.20995 0.21327 0.21624 0.21794 0.22322 0.23304 0.23542 0.23800 0.23876 0.24311 0.24638 0.25031 0.25285 0.25850 0.26631 0.26908 0.27235 0.27774 0.28311 0.28556 0.28884 0.29216 0.29266 0.29840 0.30385 0.30512 0.31088 0.31458 0.31648 0.32622 0.33075 0.33410 0.33969 0.34233 0.34639 0.34821 0.35155 0.35741 0.36514 0.37003 0.37332 0.37489 0.38638 0.39213 0.39470 0.39788 0.40966 0.41207 0.41756 0.42501 0.43054 0.43661 0.45181 0.45889 0.46500 0.47032 0.47197 0.49012 0.49293 0.49912 0.50439 0.51053 0.52100 0.52667 0.53257 0.53733 0.54202 0.54515 0.55390 0.56361 0.57310 0.58357 0.59054 0.59593 0.60484 0.60980 0.61511 0.62775 0.63384 0.63778 0.65116 0.65538 0.66449 0.66811 0.67078 0.67571 0.68287 0.68351 0.69639 0.70438 0.70846 0.70960 0.71851 0.72446 0.73383 0.73637 0.74021 0.74730 0.75679 0.76195 0.76579 0.77031 0.78210 0.79742 0.80093 0.81089 0.81694 0.82283 0.84363 0.85831 0.88176 0.88449 0.90104 0.91289 0.92371 0.92700 0.93868 0.94539 0.96469 0.97847 0.98145 0.99853 1.00572 1.01734 1.02218 1.02517 1.04933 1.06446 1.06486 1.07502 1.07812 1.08834 1.10765 1.11028 1.13652 1.14653 1.15984 1.16995 1.17667 1.17952 1.18727 1.19817 1.21350 1.22351 1.22594 1.24008 1.24776 1.26492 1.27051 1.29586 1.30264 1.32093 1.33377 1.33939 1.36511 1.37953 1.38102 1.39580 1.40601 1.42159 1.43029 1.44027 1.45382 1.46064 1.46710 1.47089 1.48119 1.49239 1.50116 1.51947 1.52365 1.52706 1.54560 1.55248 1.55473 1.55732 1.56811 1.57321 1.58467 1.59614 1.59803 1.60887 1.61379 1.61894 1.63060 1.63544 1.63984 1.65416 1.66436 1.67121 1.68171 1.68780 1.69627 1.70801 1.71761 1.71994 1.72890 1.73142 1.74521 1.74678 1.75800 1.76741 1.78695 1.79139 1.79829 1.80719 1.81292 1.81692 1.83440 1.84647 1.85466 1.87346 1.87454 1.88781 1.91527 1.92704 1.93611 1.96424 1.97678 1.99445 2.00995 2.01578 2.03086 2.06173 2.08367 2.10476 2.11307 2.12762 2.14186 2.15235 2.17076 2.17296 2.18134 2.20499 2.21891 2.23877 2.26273 2.26639 2.27930 2.29556 2.31725 2.36210 2.37964 2.38521 2.39345 2.42277 2.43982 2.44892 2.45515 2.47351 2.48063 2.48999 2.49405 2.50243 2.51332 2.52470 2.52724 2.53683 2.55270 2.55630 2.56210 2.57694 2.58841 2.59400 2.60477 2.61002 2.61978 2.63504 2.63561 2.64259 2.65867 2.66001 2.67074 2.68616 2.69604 2.70481 2.72278 2.73995 2.75386 2.75877 2.77213 2.77811 2.79368 2.81973 2.82138 2.83519 2.84758 2.85648 2.86565 2.87854 2.88605 2.90489 2.91101 2.92433 2.93409 2.94888 2.96243 2.96773 2.99003 2.99729 3.00361 3.01028 3.03045 3.05240 3.07892 3.08998 3.10487 3.10903 3.11853 3.15448 3.16996 3.19646 3.24671 3.27825 3.30142 3.33338 3.33723 3.39960 3.43451 3.45851 3.50478 3.51225 3.59054 3.62214 3.69789 3.78332 3.79208 3.79635 3.80241 3.81126 3.81580 3.82157 3.82855 3.83935 3.86192 3.86391 3.87383 3.89172 3.98117 3.98773 4.02639 4.03121 4.11712 4.24791 4.25643 4.31645 4.86494 4.95629 5.00468 5.01212 5.03916 5.04653 5.09291 5.11924 5.15026 5.15493 5.17521 5.24709 5.26200 5.44412 5.48270 5.59531 5.75824 7.30669 9.84676 13.95306 13.99829 14.11219 23.58255 23.84936 23.88536 23.90570 23.91574 23.93307 23.97600 23.98770 24.01306 24.20926 26.01120 26.24913 26.77528 35.55068 49.87930 49.89012 49.92115 49.94423 50.01344 163.40151 215.85167 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 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060204 0.545975 -0.155672 -0.439152 -0.263778 -0.316857 -0.349885 0.185533 -0.273647 -0.107826 -0.767574 -0.394896 -0.616580 1.122268 -0.601542 -0.512880 -0.306236 -0.296286 0.179818 0.181309 0.163658 0.188249 0.161533 0.152509 0.156196 0.160403 0.168760 0.168015 0.220617 0.194224 0.211774 0.196556 0.202258 0.194675 0.194815 0.195485 0.197977 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl P O O O O O N C C C C C C C C C C 0.060204 0.545975 -0.155672 -0.439152 -0.263778 -0.316857 -0.349885 0.185533 0.087480 0.244081 -0.767574 0.075342 -0.119402 1.122268 -0.601542 0.113735 0.287253 0.291991 -0.00000 4.43782174e-01 4.58165889e+00 1.03269069e+00 2.61387847e+02 -3.20905157e+00 2.37042151e+02 8.15728628e+00 -1.79095141e+00 2.38874069e+02 -15.1997 -10.4316 -0.0015 -0.0014 0.0020 8.7942 22.0359 35.2969 56.5806 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4285 35.0092 56.5161 59.9237 63.0316 74.5935 86.9205 103.6493 109.8954 117.6155 134.1696 138.2319 157.2061 164.0141 182.0280 185.6339 192.5219 220.6726 229.0433 232.2224 248.5576 272.4401 295.7304 330.9570 340.9797 364.9304 385.7045 423.9350 446.3260 463.5008 477.6607 515.5855 541.0587 573.8680 641.7308 657.2564 705.3327 745.7914 782.6453 797.4617 806.8977 810.9084 860.6204 941.6661 957.3372 1000.0722 1008.8747 1034.8931 1057.1307 1066.1057 1081.5492 1090.8225 1098.7755 1115.0358 1167.7730 1168.9910 1191.3298 1191.3847 1195.1164 1217.5985 1230.0369 1249.1539 1315.1171 1339.9657 1381.8043 1395.4220 1403.5628 1410.4157 1417.4455 1455.2715 1465.7482 1470.2159 1472.2653 1472.6902 1474.2707 1474.7664 1476.2002 1478.4877 1479.4619 1482.9920 1483.8262 1487.1074 1496.9014 1511.3837 1601.2076 1726.3100 3030.4731 3037.5543 3041.2108 3055.1586 3060.2501 3070.8356 3076.1068 3094.7545 3097.4453 3099.7149 3102.4340 3123.8225 3125.9048 3140.7072 3142.6810 3145.3686 3147.9191 3168.9837 3172.1395 4.1724 4.0851 5.9058 3.6236 4.8738 3.5009 2.7419 2.3102 1.9204 1.4028 4.1407 4.0219 2.5810 1.8155 3.3399 3.6119 2.6723 2.1887 1.5500 1.1276 1.3813 6.1289 4.1673 3.0253 3.6568 4.3611 6.0004 3.9810 3.3986 7.9776 6.4539 5.4980 3.9574 5.4737 4.3325 5.5587 7.8212 8.5361 2.6070 1.1916 1.9764 5.0855 3.0389 4.5728 2.3039 3.1697 8.2199 8.9669 1.5846 1.7821 2.4462 2.1401 1.8247 1.7854 1.2536 1.2535 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Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_Z/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phosphamidon_Z CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 544 A 526 A 526 831 544 79 79 1836.9937680478 37 37 37 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 -0.0457572522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.030042 0.000000 2.943534 1.617165 0.000000 3.425092 5.849469 4.447657 0.000000 4.129028 1.593861 2.575327 5.829108 0.000000 5.311115 1.588210 2.491147 6.408802 2.488314 0.000000 4.447939 1.485027 2.547545 6.866774 2.616142 2.623969 0.000000 3.455934 5.475489 4.559821 2.282970 4.838591 6.162498 6.585916 0.000000 4.744773 6.911788 5.971271 2.768293 6.223715 7.489542 8.054696 1.473655 0.000000 3.602900 5.023952 4.523428 3.643188 4.026433 5.822281 6.082907 1.476215 2.512075 0.000000 2.739406 4.986346 3.766425 1.243945 4.749256 5.669693 6.041184 1.340159 2.428006 2.487255 0.000000 5.008158 7.860529 6.863607 3.399840 7.188468 8.638987 8.838499 2.489544 1.526354 3.330477 3.247704 0.000000 4.684239 4.867529 4.694876 4.500194 3.670901 5.322394 6.101713 2.505126 3.305052 1.524610 3.398890 4.455696 0.000000 1.757649 3.611777 2.344097 2.376232 3.616968 4.481748 4.567271 2.426440 3.798053 2.846756 1.507415 4.556729 3.593426 0.000000 2.714973 2.667288 1.400397 3.223436 2.955884 3.245593 3.839856 3.313883 4.663270 3.525370 2.505017 5.661072 3.744184 1.332376 0.000000 4.140505 3.333478 2.451971 3.547067 3.523331 3.195053 4.711042 3.677880 4.776579 4.005669 3.041082 6.040573 3.753741 2.514417 1.490796 0.000000 3.933572 2.670154 3.431916 6.153987 1.460020 3.878515 3.126463 4.873412 6.231549 3.805997 4.981200 6.947836 3.764950 3.929141 3.740740 4.604150 0.000000 6.603963 2.651301 3.896698 7.764040 3.129273 1.460495 3.283464 7.300164 8.588850 6.775280 6.963494 9.782490 6.050725 5.825661 4.627456 4.439414 4.412921 0.000000 5.173938 7.210671 6.140732 2.458761 6.692448 7.624284 8.414617 2.090288 1.089797 3.356532 2.559779 2.167225 3.933174 4.030702 4.766233 4.650451 6.899536 8.767637 0.000000 5.486185 7.202729 6.462039 3.741480 6.319880 7.688109 8.407464 2.075166 1.090888 2.556425 3.251665 2.167416 2.947860 4.468955 5.170336 5.120601 6.312369 8.650022 1.759827 0.000000 2.811275 4.319873 3.885648 3.857290 3.380703 5.349342 5.216206 2.104317 3.375644 1.087700 2.634321 3.983499 2.159885 2.439993 3.147324 3.982388 2.964583 6.332130 4.174210 3.595906 0.000000 4.226414 5.970259 5.528154 4.287632 4.873792 6.837753 6.929273 2.070065 2.568471 1.091879 3.252561 2.987396 2.164030 3.774920 4.579228 5.088005 4.400346 7.726807 3.600142 2.436281 1.747471 0.000000 6.086162 8.876264 7.876045 4.172714 8.172676 9.578427 9.896537 3.426767 2.157709 4.246884 4.191968 1.093271 5.199138 5.574681 6.626978 6.866246 7.955317 10.697978 2.501986 2.497693 4.996185 3.814255 0.000000 4.946072 7.825416 6.980372 4.098645 7.018747 8.733609 8.710687 2.755814 2.171803 3.118340 3.675180 1.093254 4.346782 4.751669 5.893001 6.428670 6.567293 9.812127 3.076787 2.520411 3.665944 2.475953 1.771621 0.000000 4.601826 7.837398 6.686189 2.965227 7.362979 8.680294 8.723272 2.769670 2.169529 3.810256 3.078005 1.092630 5.073736 4.343392 5.542581 6.059320 7.143265 9.919840 2.514929 3.075448 4.244087 3.638209 1.773158 1.775099 0.000000 5.534288 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3.985423 5.367768 8.966674 7.513516 8.125079 5.848712 4.546398 4.322968 5.102308 6.205633 6.186274 1.791497 0.000000 4.472677 3.529495 4.202214 6.291403 2.039972 4.506904 4.163874 4.667789 5.890144 3.389216 5.062419 6.626271 3.149330 4.287867 4.207848 4.877147 1.086981 4.922433 6.637039 5.799315 2.749171 3.836423 7.566909 6.177472 6.980613 4.172546 3.133170 2.560817 4.426361 5.323398 5.784129 1.784498 1.788719 0.000000 7.335940 3.519878 4.510950 8.115259 4.044319 2.040694 4.222571 7.794690 9.002938 7.392737 7.420483 10.281034 6.569651 6.386535 5.110690 4.632784 5.398915 1.087158 9.067825 9.044001 7.062204 8.377806 11.146563 10.402821 10.426016 7.164024 5.554925 6.637235 3.876985 5.550678 4.468849 6.075849 5.534863 5.837329 0.000000 6.723964 2.940616 4.282687 7.877317 2.824726 2.096864 3.678022 7.099110 8.344430 6.396904 6.964146 9.545891 5.526538 5.923542 4.830551 4.632322 3.998029 1.090561 8.612579 8.283029 6.008967 7.273308 10.435962 9.499659 9.793492 6.227664 4.656268 5.354181 3.738931 5.502530 4.875202 4.860057 4.058008 4.309062 1.787533 0.000000 6.932492 2.908492 4.286369 8.459985 3.588202 2.100991 3.010802 8.046554 9.395391 7.478476 7.655532 10.508249 6.870685 6.397185 5.252574 5.280626 4.676133 1.090566 9.617836 9.504279 6.912832 8.399706 11.465755 10.482853 10.590447 7.666400 5.967571 6.782439 4.647201 6.305403 5.242009 5.352723 4.501653 5.317142 1.786861 1.795686 0.000000 C10H19ClNO5P 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7944,-2.1257,1.0117;-2.6763,-.282,.1192;-1.4869,-1.1382,-.5646;2.843,-1.2163,-1.5782;-1.9824,.9277,.891;-3.3348,.4311,-1.1379;-3.5484,-1.1676,.9318;2.7374,.5115,-.0898;4.1015,.9606,-.4203;2.0296,1.2585,.9687;2.2317,-.5598,-.7164;5.1597,.2582,.4262;1.3069,2.4962,.4489;.8394,-.9822,-.3223;-.2605,-.5952,-.9672;-.3053,.3156,-2.1465;-1.5176,.7978,2.2689;-4.4609,1.3464,-.973;4.2737,.7809,-1.4813;4.1318,2.039,-.259;1.3311,.5949,1.4734;2.7836,1.5378,1.7074;6.1526,.6335,.1644;4.9938,.443,1.4909;5.1415,-.8205,.2529;1.9973,3.167,-.069;.5054,2.2215,-.2383;.8682,3.041,1.289;-.8869,1.2123,-1.9187;.694,.6163,-2.4576;-.7953,-.2007,-2.977;-.8585,-.0643,2.3706;-2.3749,.7044,2.9353;-.9704,1.7134,2.4784;-4.7386,1.6501,-1.9793;-4.1484,2.2125,-.3885;-5.2928,.8324,-.4903; 0.6345544 0.2063813 0.1982823 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= 526 RedAO= T EigKep= 1.93D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 538 537 538 538 538 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35152420430 -1625.35152420 1 1.620395754325e+03 -7.505517685404e+03 2.422806226654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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. PT351.200S Sat Feb 3 03:00:14 2024 -101.57031 -77.21898 -19.18503 -19.17125 -19.17123 -19.11145 -19.10784 -14.35908 -10.29587 -10.26822 -10.24507 -10.22806 -10.22761 -10.20638 -10.20252 -10.17663 -10.15711 -10.15657 -9.48482 -7.24950 -7.23965 -7.23918 -6.69868 -4.86155 -4.86060 -4.85921 -1.12735 -1.07063 -1.05537 -1.05349 -0.99607 -0.95140 -0.88971 -0.80422 -0.77176 -0.75517 -0.74069 -0.71074 -0.70662 -0.66843 -0.64297 -0.63105 -0.57849 -0.55498 -0.53626 -0.52921 -0.50938 -0.50233 -0.49590 -0.48402 -0.47063 -0.46725 -0.45650 -0.45185 -0.44406 -0.44132 -0.44089 -0.42874 -0.42329 -0.41097 -0.40381 -0.39336 -0.38740 -0.37997 -0.37700 -0.37098 -0.36986 -0.36684 -0.36228 -0.34884 -0.34698 -0.34571 -0.33962 -0.33142 -0.32513 -0.31729 -0.28949 -0.26348 -0.25485 -0.03425 -0.01519 -0.00136 0.01058 0.01568 0.01751 0.02790 0.02980 0.03400 0.03791 0.03932 0.04591 0.05470 0.05542 0.05763 0.06130 0.06545 0.07146 0.07979 0.08137 0.08370 0.08618 0.08923 0.09075 0.09533 0.09635 0.09993 0.10488 0.10673 0.11014 0.11301 0.11516 0.11803 0.12386 0.12630 0.12750 0.13046 0.13523 0.14034 0.14623 0.14929 0.15331 0.15468 0.16118 0.16333 0.16819 0.17245 0.17357 0.17572 0.17874 0.18009 0.18390 0.19044 0.19296 0.19404 0.19884 0.20070 0.20310 0.20995 0.21327 0.21624 0.21794 0.22322 0.23304 0.23542 0.23800 0.23876 0.24311 0.24638 0.25031 0.25285 0.25850 0.26631 0.26908 0.27235 0.27774 0.28311 0.28556 0.28884 0.29216 0.29266 0.29840 0.30385 0.30512 0.31088 0.31458 0.31648 0.32622 0.33075 0.33410 0.33969 0.34233 0.34639 0.34821 0.35155 0.35741 0.36514 0.37003 0.37332 0.37489 0.38638 0.39213 0.39470 0.39788 0.40966 0.41207 0.41756 0.42501 0.43054 0.43661 0.45181 0.45889 0.46500 0.47032 0.47197 0.49012 0.49293 0.49912 0.50439 0.51053 0.52100 0.52667 0.53257 0.53733 0.54202 0.54515 0.55390 0.56361 0.57310 0.58357 0.59054 0.59593 0.60484 0.60980 0.61511 0.62775 0.63384 0.63778 0.65116 0.65538 0.66449 0.66811 0.67078 0.67571 0.68287 0.68351 0.69639 0.70438 0.70846 0.70960 0.71851 0.72446 0.73383 0.73637 0.74021 0.74730 0.75679 0.76195 0.76579 0.77031 0.78210 0.79742 0.80093 0.81089 0.81694 0.82283 0.84363 0.85831 0.88176 0.88449 0.90104 0.91289 0.92371 0.92700 0.93868 0.94539 0.96469 0.97847 0.98145 0.99853 1.00572 1.01734 1.02218 1.02517 1.04933 1.06446 1.06486 1.07502 1.07812 1.08834 1.10765 1.11028 1.13652 1.14653 1.15984 1.16995 1.17667 1.17952 1.18727 1.19817 1.21350 1.22351 1.22594 1.24008 1.24776 1.26492 1.27051 1.29586 1.30264 1.32093 1.33377 1.33939 1.36511 1.37953 1.38102 1.39580 1.40601 1.42159 1.43029 1.44027 1.45382 1.46064 1.46710 1.47089 1.48119 1.49239 1.50116 1.51947 1.52365 1.52706 1.54560 1.55248 1.55473 1.55732 1.56811 1.57321 1.58467 1.59614 1.59803 1.60887 1.61379 1.61894 1.63060 1.63544 1.63984 1.65416 1.66436 1.67121 1.68171 1.68780 1.69627 1.70801 1.71761 1.71994 1.72890 1.73142 1.74521 1.74678 1.75800 1.76741 1.78695 1.79139 1.79829 1.80719 1.81292 1.81692 1.83440 1.84647 1.85466 1.87346 1.87454 1.88781 1.91527 1.92704 1.93611 1.96424 1.97678 1.99445 2.00995 2.01578 2.03086 2.06173 2.08367 2.10476 2.11307 2.12762 2.14186 2.15235 2.17076 2.17296 2.18134 2.20499 2.21891 2.23877 2.26273 2.26639 2.27930 2.29556 2.31725 2.36210 2.37964 2.38521 2.39345 2.42277 2.43982 2.44892 2.45515 2.47351 2.48063 2.48999 2.49405 2.50243 2.51332 2.52470 2.52724 2.53683 2.55270 2.55630 2.56210 2.57694 2.58841 2.59400 2.60477 2.61002 2.61978 2.63504 2.63561 2.64259 2.65867 2.66001 2.67074 2.68616 2.69604 2.70481 2.72278 2.73995 2.75386 2.75877 2.77213 2.77811 2.79368 2.81973 2.82138 2.83519 2.84758 2.85648 2.86565 2.87854 2.88605 2.90489 2.91101 2.92433 2.93409 2.94888 2.96243 2.96773 2.99003 2.99729 3.00361 3.01028 3.03045 3.05240 3.07892 3.08998 3.10487 3.10903 3.11853 3.15448 3.16996 3.19646 3.24671 3.27825 3.30142 3.33338 3.33723 3.39960 3.43451 3.45851 3.50478 3.51225 3.59054 3.62214 3.69789 3.78332 3.79208 3.79635 3.80241 3.81126 3.81580 3.82157 3.82855 3.83935 3.86192 3.86391 3.87383 3.89172 3.98117 3.98773 4.02639 4.03121 4.11712 4.24791 4.25643 4.31645 4.86494 4.95629 5.00468 5.01212 5.03916 5.04653 5.09291 5.11924 5.15026 5.15493 5.17521 5.24709 5.26200 5.44412 5.48270 5.59531 5.75824 7.30669 9.84676 13.95306 13.99829 14.11219 23.58255 23.84936 23.88536 23.90570 23.91574 23.93307 23.97600 23.98770 24.01306 24.20926 26.01120 26.24913 26.77528 35.55068 49.87930 49.89012 49.92115 49.94423 50.01344 163.40151 215.85167 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 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060204 0.545975 -0.155672 -0.439152 -0.263778 -0.316857 -0.349884 0.185533 -0.273647 -0.107826 -0.767574 -0.394896 -0.616580 1.122268 -0.601543 -0.512880 -0.306236 -0.296286 0.179818 0.181309 0.163658 0.188249 0.161533 0.152509 0.156196 0.160403 0.168760 0.168015 0.220617 0.194224 0.211774 0.196556 0.202258 0.194675 0.194815 0.195485 0.197977 -0.00000 1.1280 11.6454 2.6248 11.9907 -122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536 0.7050 -5.2339 4.5289 -3.3187 17.7002 -1.1536 -15.3860 28.4448 22.5781 -6.7804 128.7133 -9.8673 -29.6810 24.4554 7.1672 -19.1932 -5131.4912 -1283.0113 -998.3195 -155.0032 268.0049 -16.6627 -11.7556 32.7418 -6.0474 -1140.8805 -1140.5645 -385.4159 -38.7104 54.6630 -1.9190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Wavefunction Phosphamidon_Z CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3515242 RMSD=4.706e-09 Dipole=-0.4449744,1.1509563,-4.553272 Quadrupole=-0.4270997,3.444828,-3.0177282,12.7157312,3.731962,2.6800715 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -0.7665050499 -1.8974798966 1.4311217962 0 2.6558274028 -0.1439269677 0.2253326347 0 1.4504729905 0.0336140874 1.2887344885 0 -2.9112964816 0.7497159431 1.7825156715 0 1.979410264 -0.3041200649 -1.2089587729 0 3.2643908753 1.3219485972 0.1681503847 0 3.5629030446 -1.2397856871 0.651493058 0 -2.7681222348 0.215388197 -0.4324216319 0 -4.1464946436 0.6665750421 -0.6935334686 0 -2.0300984838 -0.3618107859 -1.5731984625 0 -2.2758071027 0.3029180981 0.8109575297 0 -5.1688410202 -0.4430013882 -0.4624406723 0 -1.3360189041 0.6890215046 -2.4325241795 0 -0.8672045841 -0.1916481405 1.0196265308 0 0.2063503822 0.5963684773 0.977963235 0 0.2027287454 2.0617868946 0.7040888905 0 1.5638253297 -1.6053821652 -1.7243853743 0 4.3880325932 1.6308570541 -0.7122185681 0 -4.3540587698 1.5228805079 -0.0521939637 0 -4.1799436336 1.0128434447 -1.7274657919 0 -1.3089977995 -1.0886703131 -1.20607262 0 -2.7601788457 -0.9181424666 -2.1645337627 0 -6.1732553474 -0.0736217222 -0.6859418793 0 -4.9675659069 -1.3003969996 -1.1101786392 0 -5.1478741981 -0.7790343107 0.5770216772 0 -2.0494768332 1.4311547476 -2.8000147319 0 -0.556659875 1.2031749969 -1.8683098967 0 -0.872826552 0.2046231901 -3.296147727 0 0.7845376666 2.2872829909 -0.1930054927 0 -0.8091731076 2.4407979903 0.5693607625 0 0.6677007211 2.5826848266 1.5459675938 0 0.9156981903 -2.1110982226 -1.0086534717 0 2.4445612997 -2.2111586895 -1.9371083422 0 1.0168394906 -1.3941108327 -2.6396447202 0 4.6281130607 2.6740136889 -0.5222216606 0 4.089056823 1.4940821424 -1.7520406112 0 5.2403800995 0.9962290698 -0.4670944651 Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7665,-1.8975,1.4311;2.6558,-.1439,.2253;1.4505,.0336,1.2887;-2.9113,.7497,1.7825;1.9794,-.3041,-1.209;3.2644,1.3219,.1681;3.5629,-1.2398,.6515;-2.7681,.2154,-.4324;-4.1465,.6666,-.6935;-2.0301,-.3618,-1.5732;-2.2758,.3029,.811;-5.1688,-.443,-.4624;-1.336,.689,-2.4325;-.8672,-.1916,1.0196;.2064,.5964,.978;.2027,2.0618,.7041;1.5638,-1.6054,-1.7244;4.388,1.6309,-.7122;-4.3541,1.5229,-.0522;-4.1799,1.0128,-1.7275;-1.309,-1.0887,-1.2061;-2.7602,-.9181,-2.1645;-6.1733,-.0736,-.6859;-4.9676,-1.3004,-1.1102;-5.1479,-.779,.577;-2.0495,1.4312,-2.8;-.5567,1.2032,-1.8683;-.8728,.2046,-3.2961;.7845,2.2873,-.193;-.8092,2.4408,.5694;.6677,2.5827,1.546;.9157,-2.1111,-1.0087;2.4446,-2.2112,-1.9371;1.0168,-1.3941,-2.6396;4.6281,2.674,-.5222;4.0891,1.4941,-1.752;5.2404,.9962,-.4671; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_Z/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Phosphamidon_Z CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 544 A 526 A 526 831 544 79 79 1836.9937680478 37 37 37 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 -0.0457572522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.030042 0.000000 2.943534 1.617165 0.000000 3.425092 5.849469 4.447657 0.000000 4.129028 1.593861 2.575327 5.829108 0.000000 5.311115 1.588210 2.491147 6.408802 2.488314 0.000000 4.447939 1.485027 2.547545 6.866774 2.616142 2.623969 0.000000 3.455934 5.475489 4.559821 2.282970 4.838591 6.162498 6.585916 0.000000 4.744773 6.911788 5.971271 2.768293 6.223715 7.489542 8.054696 1.473655 0.000000 3.602900 5.023952 4.523428 3.643188 4.026433 5.822281 6.082907 1.476215 2.512075 0.000000 2.739406 4.986346 3.766425 1.243945 4.749256 5.669693 6.041184 1.340159 2.428006 2.487255 0.000000 5.008158 7.860529 6.863607 3.399840 7.188468 8.638987 8.838499 2.489544 1.526354 3.330477 3.247704 0.000000 4.684239 4.867529 4.694876 4.500194 3.670901 5.322394 6.101713 2.505126 3.305052 1.524610 3.398890 4.455696 0.000000 1.757649 3.611777 2.344097 2.376232 3.616968 4.481748 4.567271 2.426440 3.798053 2.846756 1.507415 4.556729 3.593426 0.000000 2.714973 2.667288 1.400397 3.223436 2.955884 3.245593 3.839856 3.313883 4.663270 3.525370 2.505017 5.661072 3.744184 1.332376 0.000000 4.140505 3.333478 2.451971 3.547067 3.523331 3.195053 4.711042 3.677880 4.776579 4.005669 3.041082 6.040573 3.753741 2.514417 1.490796 0.000000 3.933572 2.670154 3.431916 6.153987 1.460020 3.878515 3.126463 4.873412 6.231549 3.805997 4.981200 6.947836 3.764950 3.929141 3.740740 4.604150 0.000000 6.603963 2.651301 3.896698 7.764040 3.129273 1.460495 3.283464 7.300164 8.588850 6.775280 6.963494 9.782490 6.050725 5.825661 4.627456 4.439414 4.412921 0.000000 5.173938 7.210671 6.140732 2.458761 6.692448 7.624284 8.414617 2.090288 1.089797 3.356532 2.559779 2.167225 3.933174 4.030702 4.766233 4.650451 6.899536 8.767637 0.000000 5.486185 7.202729 6.462039 3.741480 6.319880 7.688109 8.407464 2.075166 1.090888 2.556425 3.251665 2.167416 2.947860 4.468955 5.170336 5.120601 6.312369 8.650022 1.759827 0.000000 2.811275 4.319873 3.885648 3.857290 3.380703 5.349342 5.216206 2.104317 3.375644 1.087700 2.634321 3.983499 2.159885 2.439993 3.147324 3.982388 2.964583 6.332130 4.174210 3.595906 0.000000 4.226414 5.970259 5.528154 4.287632 4.873792 6.837753 6.929273 2.070065 2.568471 1.091879 3.252561 2.987396 2.164030 3.774920 4.579228 5.088005 4.400346 7.726807 3.600142 2.436281 1.747471 0.000000 6.086162 8.876264 7.876045 4.172714 8.172676 9.578427 9.896537 3.426767 2.157709 4.246884 4.191968 1.093271 5.199138 5.574681 6.626978 6.866246 7.955317 10.697978 2.501986 2.497693 4.996185 3.814255 0.000000 4.946072 7.825416 6.980372 4.098645 7.018747 8.733609 8.710687 2.755814 2.171803 3.118340 3.675180 1.093254 4.346782 4.751669 5.893001 6.428670 6.567293 9.812127 3.076787 2.520411 3.665944 2.475953 1.771621 0.000000 4.601826 7.837398 6.686189 2.965227 7.362979 8.680294 8.723272 2.769670 2.169529 3.810256 3.078005 1.092630 5.073736 4.343392 5.542581 6.059320 7.143265 9.919840 2.514929 3.075448 4.244087 3.638209 1.773158 1.775099 0.000000 5.534288 5.811497 5.560633 4.712396 4.666323 6.087620 7.109545 2.756816 3.069093 2.172597 3.789890 4.325176 1.093084 4.315196 4.478699 4.212941 4.840815 6.770547 3.587482 2.421618 3.072211 2.535376 4.872290 4.339604 5.088160 0.000000 4.532587 4.064246 3.919615 4.367890 3.022968 4.331479 5.411863 2.815682 3.815095 2.169630 3.308233 5.094956 1.090913 3.222134 3.008599 2.816225 3.522097 5.096022 4.221460 3.631012 2.501425 3.072984 5.879996 5.128229 5.566691 1.774416 0.000000 5.174671 4.997370 5.142773 5.499573 3.570775 5.510567 6.111128 3.434121 4.207601 2.151437 4.341236 5.187008 1.093176 4.333932 4.425620 4.539578 3.418162 6.032203 4.937612 3.748467 2.496251 2.470476 5.914824 4.879594 5.851928 1.770603 1.770816 0.000000 4.749291 3.096371 2.778137 4.463853 3.029068 2.685512 4.568666 4.119643 5.214624 4.104243 3.783035 6.555133 3.473708 3.216182 2.136507 1.092762 4.255027 3.699413 5.197048 5.350219 4.099543 5.169786 7.363949 6.841005 6.722258 3.944755 2.404318 4.088254 0.000000 4.423246 4.336518 3.379058 2.958112 4.298045 4.243432 5.715636 3.129457 3.985032 3.733073 2.603827 5.328003 3.515338 2.671307 2.144799 1.088920 5.221491 5.413815 3.714178 4.321639 3.982353 4.750061 6.055697 5.840344 5.402935 3.729668 2.745489 4.466171 1.773325 0.000000 4.705530 3.623691 2.678929 4.028021 4.200458 3.198537 4.877864 4.617683 5.644760 5.067284 3.794972 6.874133 4.840377 3.214015 2.116820 1.093752 5.388706 4.454913 5.375442 6.056354 4.995989 6.146053 7.670467 7.340958 6.786820 5.253250 3.880644 5.610212 1.767750 1.776246 0.000000 2.971186 2.901816 3.188066 5.533604 2.106366 4.322850 3.243912 4.394896 5.782782 3.472238 4.395926 6.332654 3.865011 3.313148 3.432229 4.566704 1.089995 5.113434 6.472322 6.020072 2.456340 4.033767 7.383002 5.939726 6.407470 4.954674 3.727097 3.714030 4.475292 5.117135 5.349691 0.000000 4.664152 2.999038 4.053798 7.161536 2.093648 4.193695 2.982467 5.943423 7.298620 4.855419 6.012847 7.953925 4.790539 4.877345 4.624872 5.500891 1.089914 4.476441 7.982305 7.370360 3.985423 5.367768 8.966674 7.513516 8.125079 5.848712 4.546398 4.322968 5.102308 6.205633 6.186274 1.791497 0.000000 4.472677 3.529495 4.202214 6.291403 2.039972 4.506904 4.163874 4.667789 5.890144 3.389216 5.062419 6.626271 3.149330 4.287867 4.207848 4.877147 1.086981 4.922433 6.637039 5.799315 2.749171 3.836423 7.566909 6.177472 6.980613 4.172546 3.133170 2.560817 4.426361 5.323398 5.784129 1.784498 1.788719 0.000000 7.335940 3.519878 4.510950 8.115259 4.044319 2.040694 4.222571 7.794690 9.002938 7.392737 7.420483 10.281034 6.569651 6.386535 5.110690 4.632784 5.398915 1.087158 9.067825 9.044001 7.062204 8.377806 11.146563 10.402821 10.426016 7.164024 5.554925 6.637235 3.876985 5.550678 4.468849 6.075849 5.534863 5.837329 0.000000 6.723964 2.940616 4.282687 7.877317 2.824726 2.096864 3.678022 7.099110 8.344430 6.396904 6.964146 9.545891 5.526538 5.923542 4.830551 4.632322 3.998029 1.090561 8.612579 8.283029 6.008967 7.273308 10.435962 9.499659 9.793492 6.227664 4.656268 5.354181 3.738931 5.502530 4.875202 4.860057 4.058008 4.309062 1.787533 0.000000 6.932492 2.908492 4.286369 8.459985 3.588202 2.100991 3.010802 8.046554 9.395391 7.478476 7.655532 10.508249 6.870685 6.397185 5.252574 5.280626 4.676133 1.090566 9.617836 9.504279 6.912832 8.399706 11.465755 10.482853 10.590447 7.666400 5.967571 6.782439 4.647201 6.305403 5.242009 5.352723 4.501653 5.317142 1.786861 1.795686 0.000000 C10H19ClNO5P 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7944,-2.1257,1.0117;-2.6763,-.282,.1192;-1.4869,-1.1382,-.5646;2.843,-1.2163,-1.5782;-1.9824,.9277,.891;-3.3348,.4311,-1.1379;-3.5484,-1.1676,.9318;2.7374,.5115,-.0898;4.1015,.9606,-.4203;2.0296,1.2585,.9687;2.2317,-.5598,-.7164;5.1597,.2582,.4262;1.3069,2.4962,.4489;.8394,-.9822,-.3223;-.2605,-.5952,-.9672;-.3053,.3156,-2.1465;-1.5176,.7978,2.2689;-4.4609,1.3464,-.973;4.2737,.7809,-1.4813;4.1318,2.039,-.259;1.3311,.5949,1.4734;2.7836,1.5378,1.7074;6.1526,.6335,.1644;4.9938,.443,1.4909;5.1415,-.8205,.2529;1.9973,3.167,-.069;.5054,2.2215,-.2383;.8682,3.041,1.289;-.8869,1.2123,-1.9187;.694,.6163,-2.4576;-.7953,-.2007,-2.977;-.8585,-.0643,2.3706;-2.3749,.7044,2.9353;-.9704,1.7134,2.4784;-4.7386,1.6501,-1.9793;-4.1484,2.2125,-.3885;-5.2928,.8324,-.4903; 0.6345544 0.2063813 0.1982823 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= 526 RedAO= T EigKep= 1.93D-06 NBF= 526 NBsUse= 526 1.00D-06 EigRej= -1.00D+00 NBFU= 526 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= 538 537 538 538 538 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35152420429 -1625.35152420427 0.000000000023 -1625.35152420 2 1.620395754131e+03 -7.505517685906e+03 2.422806227349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324018424 LenY= 11323721944 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 4.8239 257.02 0.0011 0.000 78 80 -0.28206 79 80 0.63470 -1625.17424817 2 Singlet-A 5.5612 222.94 0.0673 0.000 77 80 0.52246 78 80 0.36144 78 81 0.12691 79 80 0.23004 3 Singlet-A 5.6135 220.87 0.0738 0.000 77 80 -0.41966 77 81 0.10917 78 80 0.49858 78 81 0.14169 79 80 0.15622 4 Singlet-A 5.7721 214.80 0.0562 0.000 77 81 -0.10226 78 80 -0.11242 78 81 0.45073 79 81 0.51832 5 Singlet-A 6.1453 201.76 0.1529 0.000 77 81 0.30114 78 80 -0.11552 78 81 0.44283 79 80 -0.10303 79 81 -0.35692 79 82 0.18577 6 Singlet-A 6.2127 199.57 0.0075 0.000 78 81 -0.12234 78 82 -0.13011 79 82 0.64201 79 85 0.10432 7 Singlet-A 6.4836 191.23 0.0119 0.000 78 82 0.55550 78 83 0.18275 78 85 0.10413 79 83 0.33623 8 Singlet-A 6.5305 189.85 0.0087 0.000 77 80 0.10056 78 82 -0.21573 78 83 -0.12298 79 82 -0.12648 79 83 0.48567 79 84 0.33051 79 88 0.13027 9 Singlet-A 6.6280 187.06 0.1661 0.000 77 81 0.55129 78 81 -0.14689 79 81 0.22076 79 84 -0.22720 10 Singlet-A 6.7321 184.17 0.0498 0.000 77 81 0.15814 78 81 -0.10195 78 82 0.27954 78 83 -0.31963 78 84 -0.10254 79 83 -0.30713 79 84 0.35662 79 88 0.10413 PT10759.500S Sat Feb 3 03:30:27 2024 -101.57031 -77.21898 -19.18503 -19.17125 -19.17123 -19.11145 -19.10784 -14.35908 -10.29587 -10.26822 -10.24507 -10.22806 -10.22761 -10.20638 -10.20252 -10.17663 -10.15711 -10.15657 -9.48482 -7.24950 -7.23965 -7.23918 -6.69868 -4.86155 -4.86060 -4.85921 -1.12735 -1.07063 -1.05537 -1.05349 -0.99607 -0.95140 -0.88971 -0.80422 -0.77176 -0.75517 -0.74069 -0.71074 -0.70662 -0.66843 -0.64297 -0.63105 -0.57849 -0.55498 -0.53626 -0.52921 -0.50938 -0.50233 -0.49590 -0.48402 -0.47063 -0.46725 -0.45650 -0.45185 -0.44406 -0.44132 -0.44089 -0.42874 -0.42329 -0.41097 -0.40381 -0.39336 -0.38740 -0.37997 -0.37700 -0.37098 -0.36986 -0.36684 -0.36228 -0.34884 -0.34698 -0.34571 -0.33962 -0.33142 -0.32513 -0.31729 -0.28949 -0.26348 -0.25485 -0.03425 -0.01519 -0.00136 0.01058 0.01568 0.01751 0.02790 0.02980 0.03400 0.03791 0.03932 0.04591 0.05470 0.05542 0.05763 0.06130 0.06545 0.07146 0.07979 0.08137 0.08370 0.08618 0.08923 0.09075 0.09533 0.09635 0.09993 0.10488 0.10673 0.11014 0.11301 0.11516 0.11803 0.12386 0.12630 0.12750 0.13046 0.13523 0.14034 0.14623 0.14929 0.15331 0.15468 0.16118 0.16333 0.16819 0.17245 0.17357 0.17572 0.17874 0.18009 0.18390 0.19044 0.19296 0.19404 0.19884 0.20070 0.20310 0.20995 0.21327 0.21624 0.21794 0.22322 0.23304 0.23542 0.23800 0.23876 0.24311 0.24638 0.25031 0.25285 0.25850 0.26631 0.26908 0.27235 0.27774 0.28311 0.28556 0.28884 0.29216 0.29266 0.29840 0.30385 0.30512 0.31088 0.31458 0.31648 0.32622 0.33075 0.33410 0.33969 0.34233 0.34639 0.34821 0.35155 0.35741 0.36514 0.37003 0.37332 0.37489 0.38638 0.39213 0.39470 0.39788 0.40966 0.41207 0.41756 0.42501 0.43054 0.43661 0.45181 0.45889 0.46500 0.47032 0.47197 0.49012 0.49293 0.49912 0.50439 0.51053 0.52100 0.52667 0.53257 0.53733 0.54202 0.54515 0.55390 0.56361 0.57310 0.58357 0.59054 0.59593 0.60484 0.60980 0.61511 0.62775 0.63384 0.63778 0.65116 0.65538 0.66449 0.66811 0.67078 0.67571 0.68287 0.68351 0.69639 0.70438 0.70846 0.70960 0.71851 0.72446 0.73383 0.73637 0.74021 0.74730 0.75679 0.76195 0.76579 0.77031 0.78210 0.79742 0.80093 0.81089 0.81694 0.82283 0.84363 0.85831 0.88176 0.88449 0.90104 0.91289 0.92371 0.92700 0.93868 0.94539 0.96469 0.97847 0.98145 0.99853 1.00572 1.01734 1.02218 1.02517 1.04933 1.06446 1.06486 1.07502 1.07812 1.08834 1.10765 1.11028 1.13652 1.14653 1.15984 1.16995 1.17667 1.17952 1.18727 1.19817 1.21350 1.22351 1.22594 1.24008 1.24776 1.26492 1.27051 1.29586 1.30264 1.32093 1.33377 1.33939 1.36511 1.37953 1.38102 1.39580 1.40601 1.42159 1.43029 1.44027 1.45382 1.46064 1.46710 1.47089 1.48119 1.49239 1.50116 1.51947 1.52365 1.52706 1.54560 1.55248 1.55473 1.55732 1.56811 1.57321 1.58467 1.59614 1.59803 1.60887 1.61379 1.61894 1.63060 1.63544 1.63984 1.65416 1.66436 1.67121 1.68171 1.68780 1.69627 1.70801 1.71761 1.71994 1.72890 1.73142 1.74521 1.74678 1.75800 1.76741 1.78695 1.79139 1.79829 1.80719 1.81292 1.81692 1.83440 1.84647 1.85466 1.87346 1.87454 1.88781 1.91527 1.92704 1.93611 1.96424 1.97678 1.99445 2.00995 2.01578 2.03086 2.06173 2.08367 2.10476 2.11307 2.12762 2.14186 2.15235 2.17076 2.17296 2.18134 2.20499 2.21891 2.23877 2.26273 2.26639 2.27930 2.29556 2.31725 2.36210 2.37964 2.38521 2.39345 2.42277 2.43982 2.44892 2.45515 2.47351 2.48063 2.48999 2.49405 2.50243 2.51332 2.52470 2.52724 2.53683 2.55270 2.55630 2.56210 2.57694 2.58841 2.59400 2.60477 2.61002 2.61978 2.63504 2.63561 2.64259 2.65867 2.66001 2.67074 2.68616 2.69604 2.70481 2.72278 2.73995 2.75386 2.75877 2.77213 2.77811 2.79368 2.81973 2.82138 2.83519 2.84758 2.85648 2.86565 2.87854 2.88605 2.90489 2.91101 2.92433 2.93409 2.94888 2.96243 2.96773 2.99003 2.99729 3.00361 3.01028 3.03045 3.05240 3.07892 3.08998 3.10487 3.10903 3.11853 3.15448 3.16996 3.19646 3.24671 3.27825 3.30142 3.33338 3.33723 3.39960 3.43451 3.45851 3.50478 3.51225 3.59054 3.62214 3.69789 3.78332 3.79208 3.79635 3.80241 3.81126 3.81580 3.82157 3.82855 3.83935 3.86192 3.86391 3.87383 3.89172 3.98117 3.98773 4.02639 4.03121 4.11712 4.24791 4.25643 4.31645 4.86494 4.95629 5.00468 5.01212 5.03916 5.04653 5.09291 5.11924 5.15026 5.15493 5.17521 5.24709 5.26200 5.44412 5.48270 5.59531 5.75824 7.30669 9.84676 13.95306 13.99829 14.11219 23.58255 23.84936 23.88536 23.90570 23.91574 23.93307 23.97600 23.98770 24.01306 24.20926 26.01120 26.24913 26.77528 35.55068 49.87930 49.89012 49.92115 49.94423 50.01344 163.40151 215.85167 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 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060204 0.545975 -0.155672 -0.439152 -0.263778 -0.316857 -0.349884 0.185533 -0.273647 -0.107826 -0.767574 -0.394896 -0.616580 1.122268 -0.601543 -0.512880 -0.306236 -0.296286 0.179818 0.181309 0.163658 0.188249 0.161533 0.152509 0.156196 0.160403 0.168760 0.168015 0.220617 0.194224 0.211774 0.196556 0.202258 0.194675 0.194815 0.195485 0.197977 -0.00000 1.1280 11.6454 2.6248 11.9907 -122.8206 -128.7595 -118.9966 -3.3187 17.7002 -1.1536 0.7050 -5.2339 4.5289 -3.3187 17.7002 -1.1536 -15.3860 28.4448 22.5781 -6.7804 128.7133 -9.8674 -29.6810 24.4554 7.1672 -19.1932 -5131.4912 -1283.0113 -998.3196 -155.0032 268.0049 -16.6627 -11.7556 32.7418 -6.0474 -1140.8805 -1140.5645 -385.4159 -38.7104 54.6630 -1.9190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Electronic spectrum Phosphamidon_Z CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.3515242 RMSD=2.378e-09 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -0.7665050499 -1.8974798966 1.4311217962 0 2.6558274028 -0.1439269677 0.2253326347 0 1.4504729905 0.0336140874 1.2887344885 0 -2.9112964816 0.7497159431 1.7825156715 0 1.979410264 -0.3041200649 -1.2089587729 0 3.2643908753 1.3219485972 0.1681503847 0 3.5629030446 -1.2397856871 0.651493058 0 -2.7681222348 0.215388197 -0.4324216319 0 -4.1464946436 0.6665750421 -0.6935334686 0 -2.0300984838 -0.3618107859 -1.5731984625 0 -2.2758071027 0.3029180981 0.8109575297 0 -5.1688410202 -0.4430013882 -0.4624406723 0 -1.3360189041 0.6890215046 -2.4325241795 0 -0.8672045841 -0.1916481405 1.0196265308 0 0.2063503822 0.5963684773 0.977963235 0 0.2027287454 2.0617868946 0.7040888905 0 1.5638253297 -1.6053821652 -1.7243853743 0 4.3880325932 1.6308570541 -0.7122185681 0 -4.3540587698 1.5228805079 -0.0521939637 0 -4.1799436336 1.0128434447 -1.7274657919 0 -1.3089977995 -1.0886703131 -1.20607262 0 -2.7601788457 -0.9181424666 -2.1645337627 0 -6.1732553474 -0.0736217222 -0.6859418793 0 -4.9675659069 -1.3003969996 -1.1101786392 0 -5.1478741981 -0.7790343107 0.5770216772 0 -2.0494768332 1.4311547476 -2.8000147319 0 -0.556659875 1.2031749969 -1.8683098967 0 -0.872826552 0.2046231901 -3.296147727 0 0.7845376666 2.2872829909 -0.1930054927 0 -0.8091731076 2.4407979903 0.5693607625 0 0.6677007211 2.5826848266 1.5459675938 0 0.9156981903 -2.1110982226 -1.0086534717 0 2.4445612997 -2.2111586895 -1.9371083422 0 1.0168394906 -1.3941108327 -2.6396447202 0 4.6281130607 2.6740136889 -0.5222216606 0 4.089056823 1.4940821424 -1.7520406112 0 5.2403800995 0.9962290698 -0.4670944651 Gaussian 16 3-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C10H19ClNO5P)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7665,-1.8975,1.4311;2.6558,-.1439,.2253;1.4505,.0336,1.2887;-2.9113,.7497,1.7825;1.9794,-.3041,-1.209;3.2644,1.3219,.1681;3.5629,-1.2398,.6515;-2.7681,.2154,-.4324;-4.1465,.6666,-.6935;-2.0301,-.3618,-1.5732;-2.2758,.3029,.811;-5.1688,-.443,-.4624;-1.336,.689,-2.4325;-.8672,-.1916,1.0196;.2064,.5964,.978;.2027,2.0618,.7041;1.5638,-1.6054,-1.7244;4.388,1.6309,-.7122;-4.3541,1.5229,-.0522;-4.1799,1.0128,-1.7275;-1.309,-1.0887,-1.2061;-2.7602,-.9181,-2.1645;-6.1733,-.0736,-.6859;-4.9676,-1.3004,-1.1102;-5.1479,-.779,.577;-2.0495,1.4312,-2.8;-.5567,1.2032,-1.8683;-.8728,.2046,-3.2961;.7845,2.2873,-.193;-.8092,2.4408,.5694;.6677,2.5827,1.546;.9157,-2.1111,-1.0087;2.4446,-2.2112,-1.9371;1.0168,-1.3941,-2.6396;4.6281,2.674,-.5222;4.0891,1.4941,-1.752;5.2404,.9962,-.4671; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosphamidon_Z/gaussian/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phosphamidon_Z CONF68 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 31 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 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 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 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 997 A 889 A 889 1284 997 79 79 1836.9937680478 37 37 37 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 -0.0457572522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.030042 0.000000 2.943534 1.617165 0.000000 3.425092 5.849469 4.447657 0.000000 4.129028 1.593861 2.575327 5.829108 0.000000 5.311115 1.588210 2.491147 6.408802 2.488314 0.000000 4.447939 1.485027 2.547545 6.866774 2.616142 2.623969 0.000000 3.455934 5.475489 4.559821 2.282970 4.838591 6.162498 6.585916 0.000000 4.744773 6.911788 5.971271 2.768293 6.223715 7.489542 8.054696 1.473655 0.000000 3.602900 5.023952 4.523428 3.643188 4.026433 5.822281 6.082907 1.476215 2.512075 0.000000 2.739406 4.986346 3.766425 1.243945 4.749256 5.669693 6.041184 1.340159 2.428006 2.487255 0.000000 5.008158 7.860529 6.863607 3.399840 7.188468 8.638987 8.838499 2.489544 1.526354 3.330477 3.247704 0.000000 4.684239 4.867529 4.694876 4.500194 3.670901 5.322394 6.101713 2.505126 3.305052 1.524610 3.398890 4.455696 0.000000 1.757649 3.611777 2.344097 2.376232 3.616968 4.481748 4.567271 2.426440 3.798053 2.846756 1.507415 4.556729 3.593426 0.000000 2.714973 2.667288 1.400397 3.223436 2.955884 3.245593 3.839856 3.313883 4.663270 3.525370 2.505017 5.661072 3.744184 1.332376 0.000000 4.140505 3.333478 2.451971 3.547067 3.523331 3.195053 4.711042 3.677880 4.776579 4.005669 3.041082 6.040573 3.753741 2.514417 1.490796 0.000000 3.933572 2.670154 3.431916 6.153987 1.460020 3.878515 3.126463 4.873412 6.231549 3.805997 4.981200 6.947836 3.764950 3.929141 3.740740 4.604150 0.000000 6.603963 2.651301 3.896698 7.764040 3.129273 1.460495 3.283464 7.300164 8.588850 6.775280 6.963494 9.782490 6.050725 5.825661 4.627456 4.439414 4.412921 0.000000 5.173938 7.210671 6.140732 2.458761 6.692448 7.624284 8.414617 2.090288 1.089797 3.356532 2.559779 2.167225 3.933174 4.030702 4.766233 4.650451 6.899536 8.767637 0.000000 5.486185 7.202729 6.462039 3.741480 6.319880 7.688109 8.407464 2.075166 1.090888 2.556425 3.251665 2.167416 2.947860 4.468955 5.170336 5.120601 6.312369 8.650022 1.759827 0.000000 2.811275 4.319873 3.885648 3.857290 3.380703 5.349342 5.216206 2.104317 3.375644 1.087700 2.634321 3.983499 2.159885 2.439993 3.147324 3.982388 2.964583 6.332130 4.174210 3.595906 0.000000 4.226414 5.970259 5.528154 4.287632 4.873792 6.837753 6.929273 2.070065 2.568471 1.091879 3.252561 2.987396 2.164030 3.774920 4.579228 5.088005 4.400346 7.726807 3.600142 2.436281 1.747471 0.000000 6.086162 8.876264 7.876045 4.172714 8.172676 9.578427 9.896537 3.426767 2.157709 4.246884 4.191968 1.093271 5.199138 5.574681 6.626978 6.866246 7.955317 10.697978 2.501986 2.497693 4.996185 3.814255 0.000000 4.946072 7.825416 6.980372 4.098645 7.018747 8.733609 8.710687 2.755814 2.171803 3.118340 3.675180 1.093254 4.346782 4.751669 5.893001 6.428670 6.567293 9.812127 3.076787 2.520411 3.665944 2.475953 1.771621 0.000000 4.601826 7.837398 6.686189 2.965227 7.362979 8.680294 8.723272 2.769670 2.169529 3.810256 3.078005 1.092630 5.073736 4.343392 5.542581 6.059320 7.143265 9.919840 2.514929 3.075448 4.244087 3.638209 1.773158 1.775099 0.000000 5.534288 5.811497 5.560633 4.712396 4.666323 6.087620 7.109545 2.756816 3.069093 2.172597 3.789890 4.325176 1.093084 4.315196 4.478699 4.212941 4.840815 6.770547 3.587482 2.421618 3.072211 2.535376 4.872290 4.339604 5.088160 0.000000 4.532587 4.064246 3.919615 4.367890 3.022968 4.331479 5.411863 2.815682 3.815095 2.169630 3.308233 5.094956 1.090913 3.222134 3.008599 2.816225 3.522097 5.096022 4.221460 3.631012 2.501425 3.072984 5.879996 5.128229 5.566691 1.774416 0.000000 5.174671 4.997370 5.142773 5.499573 3.570775 5.510567 6.111128 3.434121 4.207601 2.151437 4.341236 5.187008 1.093176 4.333932 4.425620 4.539578 3.418162 6.032203 4.937612 3.748467 2.496251 2.470476 5.914824 4.879594 5.851928 1.770603 1.770816 0.000000 4.749291 3.096371 2.778137 4.463853 3.029068 2.685512 4.568666 4.119643 5.214624 4.104243 3.783035 6.555133 3.473708 3.216182 2.136507 1.092762 4.255027 3.699413 5.197048 5.350219 4.099543 5.169786 7.363949 6.841005 6.722258 3.944755 2.404318 4.088254 0.000000 4.423246 4.336518 3.379058 2.958112 4.298045 4.243432 5.715636 3.129457 3.985032 3.733073 2.603827 5.328003 3.515338 2.671307 2.144799 1.088920 5.221491 5.413815 3.714178 4.321639 3.982353 4.750061 6.055697 5.840344 5.402935 3.729668 2.745489 4.466171 1.773325 0.000000 4.705530 3.623691 2.678929 4.028021 4.200458 3.198537 4.877864 4.617683 5.644760 5.067284 3.794972 6.874133 4.840377 3.214015 2.116820 1.093752 5.388706 4.454913 5.375442 6.056354 4.995989 6.146053 7.670467 7.340958 6.786820 5.253250 3.880644 5.610212 1.767750 1.776246 0.000000 2.971186 2.901816 3.188066 5.533604 2.106366 4.322850 3.243912 4.394896 5.782782 3.472238 4.395926 6.332654 3.865011 3.313148 3.432229 4.566704 1.089995 5.113434 6.472322 6.020072 2.456340 4.033767 7.383002 5.939726 6.407470 4.954674 3.727097 3.714030 4.475292 5.117135 5.349691 0.000000 4.664152 2.999038 4.053798 7.161536 2.093648 4.193695 2.982467 5.943423 7.298620 4.855419 6.012847 7.953925 4.790539 4.877345 4.624872 5.500891 1.089914 4.476441 7.982305 7.370360 3.985423 5.367768 8.966674 7.513516 8.125079 5.848712 4.546398 4.322968 5.102308 6.205633 6.186274 1.791497 0.000000 4.472677 3.529495 4.202214 6.291403 2.039972 4.506904 4.163874 4.667789 5.890144 3.389216 5.062419 6.626271 3.149330 4.287867 4.207848 4.877147 1.086981 4.922433 6.637039 5.799315 2.749171 3.836423 7.566909 6.177472 6.980613 4.172546 3.133170 2.560817 4.426361 5.323398 5.784129 1.784498 1.788719 0.000000 7.335940 3.519878 4.510950 8.115259 4.044319 2.040694 4.222571 7.794690 9.002938 7.392737 7.420483 10.281034 6.569651 6.386535 5.110690 4.632784 5.398915 1.087158 9.067825 9.044001 7.062204 8.377806 11.146563 10.402821 10.426016 7.164024 5.554925 6.637235 3.876985 5.550678 4.468849 6.075849 5.534863 5.837329 0.000000 6.723964 2.940616 4.282687 7.877317 2.824726 2.096864 3.678022 7.099110 8.344430 6.396904 6.964146 9.545891 5.526538 5.923542 4.830551 4.632322 3.998029 1.090561 8.612579 8.283029 6.008967 7.273308 10.435962 9.499659 9.793492 6.227664 4.656268 5.354181 3.738931 5.502530 4.875202 4.860057 4.058008 4.309062 1.787533 0.000000 6.932492 2.908492 4.286369 8.459985 3.588202 2.100991 3.010802 8.046554 9.395391 7.478476 7.655532 10.508249 6.870685 6.397185 5.252574 5.280626 4.676133 1.090566 9.617836 9.504279 6.912832 8.399706 11.465755 10.482853 10.590447 7.666400 5.967571 6.782439 4.647201 6.305403 5.242009 5.352723 4.501653 5.317142 1.786861 1.795686 0.000000 C10H19ClNO5P 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 0 0 0 0 0 0 0 0 0 280.53746099999984 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;1;8;3;4;5;6;7;2;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0P0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7944,-2.1257,1.0117;-2.6763,-.282,.1192;-1.4869,-1.1382,-.5646;2.843,-1.2163,-1.5782;-1.9824,.9277,.891;-3.3348,.4311,-1.1379;-3.5484,-1.1676,.9318;2.7374,.5115,-.0898;4.1015,.9606,-.4203;2.0296,1.2585,.9687;2.2317,-.5598,-.7164;5.1597,.2582,.4262;1.3069,2.4962,.4489;.8394,-.9822,-.3223;-.2605,-.5952,-.9672;-.3053,.3156,-2.1465;-1.5176,.7978,2.2689;-4.4609,1.3464,-.973;4.2737,.7809,-1.4813;4.1318,2.039,-.259;1.3311,.5949,1.4734;2.7836,1.5378,1.7074;6.1526,.6335,.1644;4.9938,.443,1.4909;5.1415,-.8205,.2529;1.9973,3.167,-.069;.5054,2.2215,-.2383;.8682,3.041,1.289;-.8869,1.2123,-1.9187;.694,.6163,-2.4576;-.7953,-.2007,-2.977;-.8585,-.0643,2.3706;-2.3749,.7044,2.9353;-.9704,1.7134,2.4784;-4.7386,1.6501,-1.9793;-4.1484,2.2125,-.3885;-5.2928,.8324,-.4903; 0.6345544 0.2063813 0.1982823 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= 889 RedAO= T EigKep= 1.04D-06 NBF= 889 NBsUse= 889 1.00D-06 EigRej= -1.00D+00 NBFU= 889 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= 976 973 973 976 976 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1625.35661415814 -1625.45071148143 -0.094097323288 -1625.45032627870 0.000385202729 -1625.45240785085 -0.002081572147 -1625.45247921594 -0.000071365092 -1625.45248662096 -0.000007405017 -1625.45248808539 -0.000001464434 -1625.45248814964 -0.000000064247 -1625.45248817355 -0.000000023906 -1625.45248817431 -0.000000000769 -1625.45248817440 -0.000000000083 -1625.45248817464 -0.000000000246 -1625.45248817 12 1.620072830327e+03 -7.505966968191e+03 2.423477469468e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322615500 LenY= 11321620494 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. PT10143.100S Sat Feb 3 03:55:13 2024 -101.56790 -77.19884 -19.18279 -19.16890 -19.16879 -19.10730 -19.10644 -14.35756 -10.29241 -10.26533 -10.24175 -10.22539 -10.22481 -10.20456 -10.20084 -10.17475 -10.15584 -10.15522 -9.48248 -7.24645 -7.23770 -7.23725 -6.67436 -4.83786 -4.83685 -4.83481 -1.11831 -1.06419 -1.05138 -1.04712 -0.98683 -0.94871 -0.88578 -0.80100 -0.77050 -0.75330 -0.73568 -0.70763 -0.70425 -0.66532 -0.64173 -0.62742 -0.57479 -0.55108 -0.53206 -0.52687 -0.50701 -0.49950 -0.49440 -0.48149 -0.46893 -0.46534 -0.45476 -0.45029 -0.44299 -0.44004 -0.43759 -0.42680 -0.42200 -0.40954 -0.40254 -0.39283 -0.38617 -0.37883 -0.37483 -0.36999 -0.36739 -0.36593 -0.36087 -0.34829 -0.34555 -0.34512 -0.33808 -0.33008 -0.32368 -0.31614 -0.28816 -0.26270 -0.25354 -0.03325 -0.01494 -0.00157 0.00987 0.01522 0.01689 0.02679 0.02959 0.03271 0.03684 0.03788 0.04424 0.05298 0.05409 0.05591 0.05970 0.06404 0.06935 0.07834 0.07976 0.08162 0.08349 0.08795 0.08912 0.09326 0.09444 0.09796 0.10254 0.10566 0.10916 0.11062 0.11259 0.11563 0.12111 0.12422 0.12531 0.12812 0.13308 0.13653 0.14272 0.14530 0.14958 0.15007 0.15818 0.15961 0.16464 0.16773 0.16968 0.17137 0.17542 0.17687 0.17893 0.18540 0.18753 0.18837 0.19362 0.19496 0.19873 0.20429 0.20713 0.20858 0.21106 0.21503 0.22426 0.22472 0.22759 0.23101 0.23349 0.23552 0.23995 0.24397 0.24994 0.25314 0.25756 0.25874 0.26237 0.26535 0.26880 0.27497 0.27632 0.27833 0.28152 0.28406 0.29169 0.29281 0.29362 0.30141 0.30552 0.30759 0.31326 0.31671 0.31889 0.32263 0.32598 0.33001 0.33211 0.33687 0.33874 0.34245 0.34351 0.34701 0.35114 0.35341 0.35630 0.35851 0.36390 0.36975 0.37267 0.37969 0.38293 0.38606 0.39058 0.39250 0.40053 0.40253 0.40742 0.41661 0.41971 0.42210 0.42716 0.43639 0.43781 0.44138 0.44714 0.45395 0.45880 0.46244 0.47105 0.47204 0.47322 0.47826 0.48500 0.48946 0.49763 0.50531 0.50771 0.50885 0.51254 0.51520 0.52085 0.52530 0.53068 0.54007 0.54509 0.55009 0.55934 0.56360 0.56635 0.57126 0.57584 0.58119 0.58646 0.59308 0.59599 0.59757 0.60831 0.61111 0.61780 0.62091 0.62423 0.62632 0.63487 0.63628 0.63945 0.64928 0.65482 0.65643 0.66587 0.67148 0.67398 0.67556 0.68147 0.68485 0.68914 0.68993 0.69631 0.69997 0.70572 0.71265 0.71526 0.72738 0.73002 0.73792 0.74168 0.74350 0.74809 0.75606 0.75721 0.76190 0.77368 0.78014 0.78315 0.78758 0.79278 0.79536 0.80322 0.81177 0.81641 0.82471 0.83055 0.83291 0.84280 0.84755 0.85388 0.86161 0.86854 0.87605 0.88122 0.88992 0.90158 0.90625 0.91204 0.91690 0.92531 0.92798 0.93601 0.94305 0.94610 0.95041 0.95566 0.95994 0.96429 0.97324 0.97528 0.98191 0.98570 0.99213 0.99917 1.00303 1.00969 1.01834 1.02634 1.02887 1.03488 1.03889 1.04642 1.04955 1.05173 1.05592 1.06007 1.06740 1.08494 1.09009 1.09328 1.09890 1.10860 1.10950 1.11599 1.12304 1.12625 1.13013 1.13577 1.13864 1.14430 1.14665 1.15211 1.15399 1.16233 1.16676 1.17419 1.17713 1.18249 1.18807 1.19268 1.19577 1.20143 1.20447 1.21945 1.22047 1.22506 1.22633 1.23201 1.23559 1.24820 1.25018 1.25555 1.25964 1.26596 1.27019 1.27269 1.27968 1.28361 1.29012 1.29801 1.30088 1.30968 1.31291 1.31980 1.32338 1.32531 1.33366 1.33931 1.34340 1.34659 1.35238 1.35745 1.36459 1.37337 1.37737 1.37967 1.38240 1.39781 1.40167 1.40456 1.41026 1.41258 1.41669 1.42430 1.42935 1.43392 1.44107 1.45938 1.46017 1.46451 1.47293 1.47414 1.47939 1.49077 1.50122 1.50530 1.51975 1.52564 1.52937 1.53446 1.54547 1.54757 1.55744 1.56292 1.56703 1.57388 1.58638 1.59694 1.60064 1.61094 1.61968 1.62548 1.63582 1.64890 1.65673 1.67323 1.67965 1.68344 1.71123 1.72351 1.72699 1.74227 1.75144 1.76354 1.77528 1.78211 1.79745 1.82372 1.82476 1.83500 1.84276 1.84687 1.84908 1.86307 1.88011 1.88344 1.88554 1.89501 1.92158 1.92905 1.93530 1.94176 1.95114 1.95998 1.96747 1.98288 1.98662 1.99037 1.99925 2.02212 2.02770 2.03484 2.04633 2.05002 2.05653 2.06163 2.07378 2.08077 2.08427 2.09339 2.10250 2.11272 2.11988 2.13598 2.13831 2.14740 2.15381 2.16356 2.16887 2.17969 2.18921 2.19518 2.19914 2.21477 2.22403 2.23551 2.24444 2.25536 2.26564 2.27726 2.29797 2.30710 2.31463 2.32419 2.34253 2.35501 2.35934 2.37595 2.38961 2.40870 2.42092 2.42862 2.45532 2.46900 2.47230 2.48100 2.54575 2.54783 2.57950 2.58242 2.60928 2.62253 2.62939 2.66714 2.69342 2.70156 2.70681 2.72772 2.74173 2.76121 2.78330 2.79072 2.80370 2.80702 2.82141 2.82922 2.83832 2.85238 2.87320 2.88447 2.89471 2.90849 2.92280 2.92751 2.93450 2.93558 2.94792 2.96419 2.96909 2.97799 2.99032 2.99628 3.00363 3.01360 3.01671 3.02690 3.03111 3.04142 3.04932 3.06109 3.07223 3.07271 3.08465 3.09460 3.10000 3.11035 3.12142 3.13255 3.14759 3.15821 3.16120 3.18180 3.19121 3.20120 3.21319 3.22212 3.23083 3.23413 3.24540 3.25393 3.28050 3.28383 3.30017 3.30238 3.31508 3.32376 3.33029 3.33770 3.34426 3.34968 3.35288 3.36762 3.37045 3.38517 3.39493 3.39995 3.41406 3.41782 3.44247 3.46239 3.48256 3.49290 3.50715 3.52235 3.52372 3.52940 3.53541 3.54173 3.54838 3.57034 3.57480 3.58595 3.58868 3.60057 3.61621 3.63084 3.63960 3.64635 3.64971 3.66711 3.67767 3.68652 3.69611 3.70852 3.71116 3.71640 3.72349 3.73600 3.74919 3.75738 3.76722 3.77570 3.78099 3.78657 3.80174 3.81027 3.82859 3.84986 3.85430 3.86660 3.87127 3.88436 3.90308 3.92052 3.92897 3.93558 3.96906 3.98477 4.01050 4.03065 4.03575 4.05339 4.06126 4.10139 4.12030 4.13850 4.16738 4.17339 4.19473 4.20771 4.21851 4.22520 4.24822 4.26021 4.26577 4.27654 4.27944 4.28914 4.30052 4.32440 4.33276 4.33839 4.34709 4.35379 4.35487 4.35750 4.37232 4.37697 4.39780 4.40412 4.42038 4.42897 4.44142 4.44773 4.44873 4.45068 4.47169 4.47495 4.48902 4.49629 4.50418 4.51270 4.51827 4.51993 4.53283 4.55086 4.56884 4.57294 4.59606 4.60675 4.62045 4.63410 4.64124 4.65711 4.67339 4.71529 4.71796 4.72092 4.73059 4.73674 4.74912 4.75363 4.76674 4.77843 4.80730 4.82002 4.87984 4.92108 4.96715 4.98772 5.00143 5.01970 5.03556 5.05304 5.05696 5.08202 5.09432 5.10931 5.11994 5.14468 5.16032 5.16179 5.18661 5.18861 5.19485 5.21792 5.22892 5.23253 5.24445 5.27787 5.28571 5.29517 5.32133 5.33499 5.34187 5.36114 5.38197 5.40575 5.40744 5.42781 5.43871 5.46150 5.49601 5.50032 5.51402 5.54963 5.55382 5.57198 5.57620 5.58682 5.59326 5.61000 5.63141 5.63877 5.68838 5.70346 5.71090 5.71549 5.73486 5.75787 5.77760 5.78161 5.78788 5.80713 5.81321 5.81893 5.83077 5.83479 5.83988 5.84363 5.85159 5.86316 5.88427 5.89610 5.93061 5.96816 5.97294 5.98096 6.00481 6.15570 6.15989 6.26985 6.29935 6.33187 6.39723 6.47598 6.51745 6.62082 6.70661 6.93227 7.19759 7.22116 7.22934 7.23259 7.26892 7.27215 7.29048 7.29852 7.32882 7.33352 7.35288 7.35933 7.38309 7.40540 7.42182 7.43672 7.45842 7.48441 7.50765 7.53992 7.59927 7.63139 7.67381 7.71982 7.73931 7.81881 7.85583 7.91339 7.92691 7.93211 7.94425 7.94729 7.96157 7.96545 7.99404 8.06811 8.08367 8.10811 8.11924 8.12494 8.14826 8.22403 8.29015 8.31029 8.31888 8.32739 8.35939 8.42805 8.49330 8.50740 8.64843 10.15058 10.58403 10.67230 10.90399 11.23233 11.41727 14.17227 14.20541 14.24736 14.36643 14.37772 14.38815 14.40302 14.41789 14.42193 14.42524 14.43187 14.46207 14.46998 14.47401 14.50264 14.51791 14.52897 14.57860 14.65081 14.66410 14.79043 14.81484 14.83600 14.87901 14.89975 14.99707 15.09101 15.15159 24.19472 24.26023 24.27712 24.29414 24.32993 24.50492 24.51714 24.52523 25.15817 25.72527 26.37624 27.13297 28.44853 36.17352 50.12466 50.14753 50.15742 50.24903 50.44076 164.63702 216.18759 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 29 30 31 32 33 34 35 36 37 Cl P O O O O O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -1.105455 0.886401 -0.699363 -0.881551 -0.479485 -0.452280 -0.535281 -0.351155 -0.110395 -0.194400 0.876775 -0.358579 -0.501528 1.101166 -0.057904 -0.130368 -0.233793 -0.128569 0.160191 0.163954 0.196592 0.157964 0.153957 0.152697 0.165248 0.155956 0.219279 0.165438 0.191712 0.175929 0.180464 0.220359 0.177376 0.180933 0.170681 0.183763 0.183271 -0.00000 1.1326 11.5061 2.3856 11.8052 -122.9335 -127.8111 -118.4885 -3.0048 17.9249 -1.0248 0.1442 -4.7334 4.5892 -3.0048 17.9249 -1.0248 -14.5623 27.1374 21.0125 -7.9255 126.1348 -10.6657 -30.5841 23.7918 6.8452 -18.9325 -5138.0046 -1279.2743 -998.7100 -146.5951 265.9783 -14.6778 -10.7270 34.1005 -5.9417 -1137.1250 -1134.2399 -384.7671 -38.4473 52.9230 -1.1884 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS APULGAR 2024-02-03T00:00:00.000 0 Single Point Phosphamidon_Z CONF68 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1625.4524882 RMSD=3.988e-09 Dipole=-0.4496279,1.2096726,-4.461643 Quadrupole=-0.8512518,3.482231,-2.6309791,12.7429876,4.011355,2.6135517 PG=C01 [X(C10H19Cl1N1O5P1)] 0 -0.7665050499 -1.8974798966 1.4311217962 0 2.6558274028 -0.1439269677 0.2253326347 0 1.4504729905 0.0336140874 1.2887344885 0 -2.9112964816 0.7497159431 1.7825156715 0 1.979410264 -0.3041200649 -1.2089587729 0 3.2643908753 1.3219485972 0.1681503847 0 3.5629030446 -1.2397856871 0.651493058 0 -2.7681222348 0.215388197 -0.4324216319 0 -4.1464946436 0.6665750421 -0.6935334686 0 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