Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Phoxim CONF99 gas EM64L-G16RevC.01 1-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 78 78 524 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C12H15N2O3PS)] C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 283.17876099999984 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8413,.2517,2.0164;-1.8185,-.0351,.1308;-1.9579,-1.5236,-.4014;-2.8628,.7588,-.7629;-.4552,.4438,-.6659;.6774,-.1048,-.1557;1.6449,2.1633,-2.5584;-2.6375,-2.5402,.3477;-3.3341,2.0707,-.4145;3.0515,-.1086,-.2653;-4.1378,-2.3541,.3422;-4.7167,1.9919,.1878;4.1951,.244,-.9761;3.1674,-.9182,.8657;1.73,.3627,-.7001;5.4384,-.2119,-.5666;4.4099,-1.3673,1.2692;5.5493,-1.0175,.5543;1.6573,1.3607,-1.735;-2.3567,-3.4743,-.1365;-2.2526,-2.557,1.3696;-2.6435,2.5584,.2771;-3.3347,2.6406,-1.3432;-4.6115,-3.2116,.8208;-4.4325,-1.464,.8982;-4.5259,-2.2761,-.6726;-4.6973,1.462,1.1396;-5.0955,2.9977,.3712;-5.4133,1.4882,-.4818;4.1231,.8743,-1.8534;2.2827,-1.1839,1.428;6.3204,.0669,-1.127;4.4921,-1.9903,2.1496;6.5205,-1.3696,.8754; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5997636/Gau-3360956.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5997636/" chk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/gas/CONF99/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 Phoxim CONF99 gas 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 0 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 -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 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.9075 1.5869 1.5873 1.65 1.434 1.4369 1.358 1.2739 1.1499 1.5118 1.0889 1.0922 1.5102 1.0922 1.0896 1.3919 1.3957 1.4688 1.0903 1.0901 1.0893 1.0896 1.0903 1.0896 1.3862 1.0826 1.3814 1.0814 1.4396 1.3849 1.0815 1.3898 1.0816 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.1325 118.264 116.3278 102.86 100.5383 97.2698 122.1014 122.4098 112.9834 112.3537 112.4055 104.696 109.4311 111.0892 110.7932 108.1795 110.4471 110.7191 105.7255 110.4689 111.5129 107.8467 119.5079 120.4457 120.0462 109.4398 111.5287 111.4527 107.5061 108.0887 108.6856 110.9465 109.6946 111.3724 107.9288 108.8645 107.9223 120.1841 120.4393 119.3765 119.997 119.7347 120.266 119.9401 121.3253 118.7326 120.1482 119.5792 120.2725 120.3513 119.5632 120.0848 119.8107 120.094 120.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A56 A57 7 7 19 19 15 15 4 4 -1 -2 182.2612 estimate D2E/DX2|estimate D2E/DX2 180.4361 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 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 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 26.9347 -105.3531 154.5977 31.3999 163.6101 -93.7842 54.9449 -73.8961 -178.4893 72.9523 -166.3508 -50.5942 -101.998 20.6885 137.2339 -174.156 179.5217 0.0415 173.3192 -67.8552 53.8169 56.3762 175.2019 -63.1261 -63.8976 54.9281 176.6001 65.4963 -175.3524 -55.942 -57.3364 61.8149 -178.7747 -177.2538 -58.1026 61.3079 0.3311 -179.7751 -179.5238 0.3699 -0.2345 179.2157 179.621 -0.9288 170.6601 -9.8464 -9.1941 170.2995 -0.1889 179.9095 179.9162 0.0146 -0.0043 179.6937 -179.4515 0.2465 -0.0516 -179.7589 179.8493 0.1421 0.1483 179.8556 -179.5481 0.1592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 543 A 524 A 832 543 1709.5081653717 34 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= 524 RedAO= T EigKep= 1.54D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.88D-07 NBFU= 523 Berny optimization. local minimum Step number 18 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00280 0.00526 0.00619 0.00675 0.01077 0.01506 0.01623 0.01843 0.01881 0.02184 0.02229 0.02240 0.02253 0.02270 0.02272 0.02281 0.02294 0.03591 0.05102 0.05188 0.05406 0.05506 0.05670 0.05771 0.05868 0.05896 0.05924 0.06988 0.07630 0.11452 0.11792 0.12304 0.13342 0.13730 0.13911 0.15586 0.15873 0.15971 0.15999 0.16000 0.16000 0.16001 0.16004 0.16011 0.16025 0.16085 0.16228 0.19863 0.20885 0.21570 0.21831 0.22002 0.22055 0.22953 0.23557 0.24124 0.25035 0.25141 0.25391 0.25564 0.30381 0.31327 0.32171 0.34465 0.34559 0.34732 0.34789 0.34837 0.34859 0.34874 0.34888 0.34923 0.35064 0.35721 0.35788 0.35797 0.35814 0.35870 0.36212 0.37408 0.39671 0.40233 0.41848 0.43105 0.43289 0.45955 0.47035 0.47704 0.47996 0.49812 0.53168 0.53670 0.53964 0.79744 1.34293 -2.09847713e-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 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 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 3.65296 3.01223 3.01590 3.14499 2.75328 2.76114 2.63260 2.43134 2.17988 2.86716 2.05926 2.06491 2.86254 2.06436 2.06085 2.64669 2.65395 2.79364 2.06684 2.06392 2.06314 2.06277 2.06702 2.06411 2.63236 2.04797 2.62273 2.04535 2.72615 2.63077 2.04780 2.64079 2.04821 2.04842 2.06825 2.05812 2.03191 1.78988 1.75528 1.70001 2.15318 2.13083 1.98325 1.95081 1.94796 1.80915 1.89404 1.95213 1.95097 1.90351 1.90985 1.91291 1.83334 1.94534 1.96081 1.89804 2.08467 2.09922 2.09929 1.91100 1.93708 1.93179 1.88788 1.89763 1.89750 1.92608 1.91631 1.92833 1.89633 1.90233 1.89383 2.09811 2.09634 2.08874 2.09411 2.08483 2.10423 2.08757 2.12056 2.07504 2.09693 2.08735 2.09890 2.10136 2.08697 2.09484 2.09118 2.09650 2.09550 3.17431 3.14459 0.52044 -1.78026 2.75538 0.76919 3.07592 -1.41624 0.99797 -1.26051 -3.08109 1.30919 -2.87011 -0.84832 -1.88503 0.25311 2.28957 -3.07646 3.13796 0.00140 3.04694 -1.15333 0.95524 1.02895 3.11186 -1.06275 -1.11130 0.97161 3.08018 1.11819 -3.07510 -0.98689 -1.00047 1.08942 -3.10555 -3.13578 -1.04589 1.04232 0.00426 -3.13701 -3.13744 0.00448 -0.00446 3.13119 3.13724 -0.01030 3.02503 -0.12147 -0.11667 3.02002 -0.00110 3.14105 3.14016 -0.00087 0.00151 3.13832 -3.13407 0.00274 -0.00188 -3.13950 3.13915 0.00153 0.00167 3.13929 -3.13512 0.00251 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 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3.07588 -1.41632 0.99800 -1.26047 -3.08106 1.30912 -2.87019 -0.84840 -1.88550 0.25258 2.28909 -3.07661 3.13788 0.00128 3.04689 -1.15337 0.95520 1.02891 3.11182 -1.06279 -1.11135 0.97157 3.08014 1.11816 -3.07515 -0.98691 -1.00046 1.08942 -3.10553 -3.13581 -1.04593 1.04231 0.00426 -3.13701 -3.13742 0.00450 -0.00446 3.13119 3.13722 -0.01031 3.02491 -0.12154 -0.11677 3.01996 -0.00111 3.14104 3.14016 -0.00087 0.00151 3.13832 -3.13407 0.00274 -0.00187 -3.13949 3.13915 0.00153 0.00167 3.13930 -3.13512 0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001690 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.392464e-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 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.9331 1.594 1.5959 1.6643 1.457 1.4611 1.3931 1.2866 1.1535 1.5172 1.0897 1.0927 1.5148 1.0924 1.0906 1.4006 1.4044 1.4783 1.0937 1.0922 1.0918 1.0916 1.0938 1.0923 1.393 1.0837 1.3879 1.0824 1.4426 1.3921 1.0836 1.3974 1.0839 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.5019 117.9217 116.42 102.5527 100.5702 97.4033 123.3683 122.0875 113.632 111.7729 111.6098 103.6567 108.5203 111.849 111.7822 109.063 109.4266 109.6018 105.0426 111.4595 112.346 108.7498 119.4428 120.2765 120.2807 109.492 110.9862 110.6835 108.1674 108.7264 108.7188 110.3563 109.7967 110.4852 108.6515 108.9955 108.5085 120.2129 120.1113 119.6758 119.9837 119.452 120.5634 119.6091 121.4991 118.8912 120.1453 119.5964 120.2582 120.399 119.5746 120.0258 119.8157 120.1208 120.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A56 7 19 15 4 -1 181.8747 -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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 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 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 29.8191 -102.0013 157.8714 44.0713 176.2375 -81.1448 57.1797 -72.2219 -176.5334 75.0112 -164.4453 -48.6053 -108.0041 14.502 131.1829 -176.2681 179.7918 0.08 174.5767 -66.0811 54.7311 58.9543 178.2965 -60.8914 -63.6729 55.6693 176.4815 64.0678 -176.1902 -56.5445 -57.3227 62.4194 -177.9349 -179.6672 -59.9252 59.7206 0.244 -179.7373 -179.7618 0.2569 -0.2554 179.4042 179.7505 -0.59 173.3212 -6.9595 -6.6847 173.0346 -0.0633 179.9687 179.9181 -0.0499 0.0866 179.8126 -179.5691 0.1569 -0.1075 -179.8799 179.8603 0.0879 0.0957 179.8683 -179.629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0327039009 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8413,.2517,2.0164;-1.8185,-.0351,.1308;-1.9579,-1.5236,-.4014;-2.8628,.7588,-.7629;-.4552,.4438,-.6659;.6774,-.1048,-.1557;1.6449,2.1633,-2.5584;-2.6375,-2.5402,.3477;-3.3341,2.0707,-.4145;3.0515,-.1086,-.2653;-4.1378,-2.3541,.3422;-4.7167,1.9919,.1878;4.1951,.244,-.9761;3.1674,-.9182,.8657;1.73,.3627,-.7001;5.4384,-.2119,-.5666;4.4099,-1.3673,1.2692;5.5493,-1.0175,.5543;1.6573,1.3607,-1.735;-2.3567,-3.4743,-.1365;-2.2526,-2.557,1.3696;-2.6435,2.5584,.277;-3.3347,2.6406,-1.3432;-4.6115,-3.2116,.8208;-4.4325,-1.464,.8982;-4.5259,-2.2761,-.6726;-4.6973,1.462,1.1396;-5.0955,2.9977,.3712;-5.4133,1.4882,-.4818;4.123,.8743,-1.8534;2.2827,-1.1839,1.428;6.3204,.0669,-1.127;4.4921,-1.9903,2.1496;6.5205,-1.3696,.8754; 0.000000 1.907477 0.000000 3.001856 1.586880 0.000000 3.004212 1.587263 2.481694 0.000000 3.025378 1.650044 2.489700 2.429996 0.000000 3.344980 2.513310 3.003071 3.694255 1.358012 0.000000 6.061060 4.905101 5.588035 5.051285 3.308892 3.442858 0.000000 3.348640 2.644437 1.433983 3.488192 3.833211 4.144028 6.993317 0.000000 3.383314 2.651187 3.848775 1.436876 3.316317 4.570791 5.421734 4.725104 0.000000 5.410623 4.886640 5.207200 5.998186 3.572476 2.376581 3.521090 6.217117 6.748850 0.000000 3.855843 3.286568 2.448374 3.540828 4.733485 5.337950 7.890514 1.511815 4.560484 7.556265 0.000000 3.826302 3.537151 4.507387 2.421011 4.613634 5.797483 6.931157 4.988831 1.510164 8.059898 4.387137 0.000000 6.737418 6.121011 6.427632 7.079815 4.664933 3.628878 3.562374 7.495875 7.767923 1.391926 8.827533 9.155861 0.000000 5.270583 5.116540 5.314187 6.467375 4.162189 2.811492 4.851537 6.049409 7.269188 1.395690 7.463325 8.431288 2.408139 0.000000 4.488402 3.666170 4.153111 4.610256 2.187015 1.273934 2.588925 5.347857 5.352000 1.468821 6.549721 6.708408 2.483318 2.481586 0.000000 7.738283 7.292545 7.513594 8.360066 5.930855 4.779911 4.898907 8.454419 9.065898 2.408123 9.854913 10.418865 1.386159 2.776355 3.755045 0.000000 6.500482 6.470227 6.585156 7.844815 5.540209 4.189909 5.895791 7.203478 8.638507 2.405046 8.654238 9.785111 2.771980 1.381448 3.748692 2.400653 0.000000 7.639937 7.445073 7.584703 8.697863 6.299079 5.007198 5.920329 8.329720 9.454618 2.781527 9.781152 10.704268 2.401556 2.404238 4.250329 1.384852 1.389831 0.000000 5.248115 4.184573 4.813258 4.662400 2.538972 2.366876 1.149885 6.164359 5.211655 2.502535 7.190112 6.687520 2.874618 3.773220 1.439555 4.258563 4.903472 5.103386 0.000000 4.334035 3.491269 2.008581 4.309015 4.387152 4.534289 7.325342 1.088944 5.637345 6.371271 2.157804 5.962697 7.580037 6.168753 5.633968 8.461242 7.225111 8.307699 6.484177 0.000000 2.911397 2.843036 2.071504 3.989279 4.047011 4.113949 7.273267 1.092155 5.076245 6.066348 2.156543 5.306677 7.410839 5.684664 5.354377 8.270445 6.768596 7.993986 6.346167 1.766553 0.000000 2.998336 2.725497 4.194398 2.089985 3.185797 4.278838 5.156172 5.099085 1.092228 6.311861 5.135207 2.151086 7.327543 6.796994 4.990326 8.585094 8.133000 8.943460 4.896853 6.053650 5.245349 0.000000 4.384544 3.410380 4.485842 2.024968 3.684551 5.004437 5.147896 5.494125 1.089600 7.035821 5.332248 2.162093 7.910476 7.734365 5.590472 9.257817 9.103074 9.793203 5.168276 6.309049 5.961950 1.763419 0.000000 4.593288 4.285659 3.374102 4.618490 5.731203 6.211154 8.913529 2.138093 5.573224 8.338436 1.090275 5.242917 9.629449 8.110021 7.436645 10.579433 9.218882 10.398391 8.169195 2.463633 2.508822 6.120609 6.368777 0.000000 3.302857 3.076324 2.795747 3.188188 4.680297 5.391650 7.876605 2.164130 3.927385 7.694245 1.090103 3.539617 8.992580 7.619540 6.623339 10.057320 8.850723 9.997714 7.211016 3.069336 2.483726 4.445964 4.803866 1.758422 0.000000 4.563793 3.605180 2.689657 3.461934 4.895722 5.661828 7.832182 2.162592 4.514657 7.891802 1.089316 4.358048 9.082876 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9683,-.834,1.8385;-1.7852,-.1538,.0384;-1.7895,-1.1919,-1.1712;-2.8247,.9538,-.4513;-.3936,.6964,-.294;.7731,-.0245,-.0493;1.6988,3.1716,-.995;-2.5085,-2.4587,-1.1374;-3.2081,2.0847,.3907;3.1617,.0957,-.0293;-4.0027,-2.2578,-1.3079;-4.6292,1.891,.878;4.3161,.8123,-.3694;3.2846,-1.192,.5175;1.8253,.69,-.244;5.5746,.249,-.1711;4.5422,-1.7461,.7117;5.6915,-1.0293,.3677;1.7341,2.0673,-.6633;-2.0779,-3.0211,-1.9654;-2.2722,-2.967,-.1995;-2.5083,2.1744,1.2247;-3.1051,2.9617,-.2492;-4.4966,-3.2314,-1.3742;-4.4246,-1.7192,-.4566;-4.2146,-1.6945,-2.2188;-4.6941,1.0097,1.5188;-4.9461,2.7658,1.4531;-5.3096,1.7667,.0326;4.234,1.8085,-.7881;2.393,-1.7421,.7894;6.4611,.8121,-.4382;4.6294,-2.7392,1.137;6.6711,-1.4664,.5236; 0.5736755 0.1587095 0.1404943 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= 534 534 534 534 534 MxSgAt= 34 MxSgA2= 34. 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= 524 RedAO= T EigKep= 1.60D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.24D-07 NBFU= 523 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= 534 534 534 534 534 MxSgAt= 34 MxSgA2= 34. 1 -1.13220033e-01 -1.06530686e+00 -2.20837799e-02 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 16 15 8 8 8 7 7 6 6 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 -0.000093750 0.002718277 0.014845502 -0.001751333 -0.000381819 -0.004793112 0.004183279 0.001129619 -0.005680247 -0.001522083 -0.005711375 -0.004010288 -0.012565344 0.009542976 -0.009054933 0.005992483 -0.012886106 0.011714269 -0.000310110 0.005939571 -0.006281884 -0.003885919 -0.010691764 0.004771184 -0.002964508 0.011916959 0.000251661 -0.002306363 0.000319276 -0.000506036 -0.004170448 0.000276539 0.000291330 -0.003350375 -0.000024023 0.001943951 0.001525039 0.003322432 -0.005156895 -0.003546549 -0.002478413 0.004661616 0.009490016 0.005479972 -0.006413661 0.004243138 0.001560056 -0.002809640 0.000139524 -0.003026627 0.004132612 0.005225128 -0.001917185 0.001703954 0.000495276 -0.003432577 0.003617637 0.000958814 -0.000227695 -0.001478513 0.001226531 0.000764024 0.000411974 0.001512456 -0.001150613 0.000199934 0.000265081 -0.000449876 -0.001704744 -0.000694193 -0.002101286 0.001224850 0.000284507 0.001660636 0.000304268 0.000397354 0.000453522 -0.002110178 0.000599062 -0.001236289 0.001011582 -0.000506433 0.002555193 0.000329072 -0.000229341 -0.001419743 -0.001823389 -0.000700604 0.000577539 -0.000579798 -0.000967926 0.000068059 -0.000054814 0.001351919 0.000384963 -0.000808884 0.000208274 -0.000954175 0.001338930 0.001467397 -0.000580047 0.000512691 0.014845502 0.004258011 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1541.32976454696 -1541.32976622912 -0.000001682160 -1541.32976622633 0.000000002790 -1541.32976624064 -0.000000014304 -1541.32976624184 -0.000000001204 -1541.32976624224 -0.000000000400 -1541.32976624221 0.000000000028 -1541.32976624225 -0.000000000043 -1541.32976624209 0.000000000169 -1541.32976624 9 1.537005748117e+03 -7.015507449607e+03 2.243928190908e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246124098 LenY= 4245828706 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) PT76723.300S Thu Feb 1 11:19:40 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 S P O O O N N C C 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 -0.063536 -0.345112 -0.034965 0.077762 0.420281 -0.348894 -0.184177 -0.236989 -0.219638 1.202551 -0.404455 -0.431481 -0.610145 0.252483 0.659071 -0.537683 -0.576832 -0.062963 -0.950415 0.161841 0.193782 0.204030 0.174512 0.144589 0.182688 0.159095 0.170683 0.146098 0.151318 0.152920 0.156828 0.132795 0.132312 0.131646 -0.00000 -88.81591 -77.21284 -19.20622 -19.16888 -19.16701 -14.40874 -14.33990 -10.27688 -10.24608 -10.24460 -10.23324 -10.21841 -10.20115 -10.19829 -10.19772 -10.19641 -10.19607 -10.17634 -10.17341 -7.90387 -6.69336 -5.86831 -5.86049 -5.86032 -4.85579 -4.85517 -4.85355 -1.14136 -1.08518 -1.05373 -0.94413 -0.91809 -0.87791 -0.79840 -0.78132 -0.77341 -0.77176 -0.73954 -0.70302 -0.67190 -0.64410 -0.64311 -0.62045 -0.60186 -0.55861 -0.55082 -0.53611 -0.51077 -0.50112 -0.49359 -0.48741 -0.47383 -0.46799 -0.45889 -0.45433 -0.44617 -0.44027 -0.43045 -0.41346 -0.40668 -0.39834 -0.39436 -0.39246 -0.38463 -0.37947 -0.37866 -0.37101 -0.36165 -0.35481 -0.34521 -0.33817 -0.32921 -0.32362 -0.32273 -0.27919 -0.26742 -0.25573 -0.25412 -0.09759 -0.03502 -0.02113 -0.00527 -0.00097 0.00286 0.00994 0.01418 0.01807 0.02214 0.02621 0.02839 0.03225 0.03449 0.03705 0.04334 0.04903 0.04940 0.05227 0.05746 0.05843 0.06581 0.07020 0.07230 0.07427 0.07781 0.07877 0.08130 0.08334 0.08554 0.09026 0.09389 0.09591 0.09967 0.10305 0.10608 0.11107 0.11455 0.11899 0.12632 0.12897 0.13335 0.13655 0.13884 0.14350 0.14553 0.14786 0.15097 0.15438 0.15493 0.16044 0.16251 0.16502 0.17345 0.17514 0.18040 0.18091 0.18238 0.18938 0.19052 0.19386 0.19902 0.20293 0.20483 0.20686 0.21133 0.21551 0.21920 0.22576 0.22759 0.23025 0.23421 0.23929 0.24016 0.24364 0.24891 0.25178 0.25316 0.25747 0.25923 0.26501 0.26823 0.27052 0.27121 0.27288 0.27968 0.28273 0.29070 0.29289 0.29746 0.30106 0.30445 0.30705 0.31430 0.31610 0.31872 0.32346 0.32551 0.33008 0.33514 0.33995 0.34938 0.35245 0.35984 0.36331 0.36951 0.37171 0.38704 0.39100 0.39480 0.39826 0.41108 0.42115 0.42513 0.44120 0.44698 0.45289 0.45776 0.47031 0.47717 0.48441 0.49308 0.50903 0.51482 0.51857 0.52594 0.52903 0.53441 0.53522 0.54443 0.55249 0.55546 0.56768 0.56921 0.57376 0.58069 0.58652 0.59334 0.60409 0.61148 0.61343 0.62375 0.63323 0.63490 0.63933 0.64932 0.65404 0.66705 0.67353 0.67676 0.67978 0.69083 0.69227 0.69485 0.70138 0.70492 0.70892 0.71780 0.72211 0.72779 0.73103 0.73476 0.74625 0.75634 0.76511 0.77281 0.77825 0.79666 0.81242 0.81712 0.82248 0.82600 0.84710 0.85346 0.85790 0.86491 0.87117 0.87640 0.88748 0.89456 0.89767 0.90645 0.92054 0.92694 0.93177 0.93751 0.94782 0.95836 0.96302 0.96967 0.97639 0.98945 0.99108 0.99822 1.01077 1.01370 1.02409 1.03345 1.04683 1.05554 1.06398 1.06857 1.07188 1.08383 1.08944 1.09681 1.10905 1.11910 1.12793 1.14746 1.16610 1.18200 1.19957 1.21267 1.22573 1.23455 1.25123 1.25491 1.26822 1.28541 1.29965 1.30916 1.31862 1.33798 1.38101 1.42087 1.42670 1.44739 1.45113 1.45885 1.46248 1.47600 1.48318 1.50247 1.50665 1.50853 1.51559 1.52477 1.53515 1.54633 1.55079 1.55341 1.55789 1.56392 1.56918 1.58240 1.58760 1.60413 1.62716 1.63174 1.64077 1.64131 1.64622 1.65444 1.66548 1.66907 1.67116 1.68886 1.69550 1.70945 1.71762 1.73517 1.74925 1.75039 1.76114 1.76277 1.78707 1.80225 1.81084 1.81314 1.81837 1.83801 1.83949 1.84883 1.85796 1.88951 1.89915 1.90671 1.91071 1.91255 1.92720 1.93462 1.93754 1.95108 1.96018 1.96773 1.97333 1.99792 2.01924 2.02136 2.05093 2.05624 2.06015 2.06588 2.08267 2.08460 2.09394 2.10508 2.14884 2.15983 2.17250 2.18895 2.26473 2.27029 2.28261 2.30043 2.30412 2.31565 2.32103 2.35523 2.38137 2.40061 2.40621 2.42659 2.44208 2.44775 2.45000 2.47596 2.48299 2.48904 2.49259 2.55928 2.56865 2.57480 2.57951 2.59528 2.60971 2.62393 2.63285 2.63724 2.64182 2.64476 2.65016 2.65530 2.68409 2.69834 2.70132 2.70540 2.72209 2.73829 2.74714 2.75969 2.77401 2.78276 2.78922 2.79185 2.79437 2.81433 2.83059 2.83709 2.84146 2.84997 2.85702 2.86722 2.88157 2.88393 2.89878 2.90887 2.91727 2.92478 2.96502 2.99984 3.01166 3.02417 3.03141 3.04539 3.06916 3.08709 3.09706 3.12322 3.15209 3.16059 3.19996 3.25059 3.26674 3.26863 3.29569 3.33765 3.36363 3.38679 3.44095 3.47601 3.51842 3.55828 3.62505 3.65850 3.77977 3.79558 3.79894 3.80533 3.81067 3.81735 3.82671 3.88638 3.96727 3.97354 3.98278 3.98600 4.01598 4.05792 4.12360 4.14956 4.20803 4.21672 4.26984 4.38411 4.60478 4.73088 4.82920 5.00918 5.06546 5.08395 5.10154 5.12160 5.18240 5.44096 5.50275 5.68259 7.25842 7.99049 13.98879 14.00015 14.03848 17.37813 17.39957 17.49353 23.60198 23.83090 23.83679 23.84025 23.93054 23.93966 23.95990 23.96586 24.04446 24.08573 24.17585 24.40939 35.55404 35.87850 49.88647 49.89830 49.92032 163.38527 189.19017 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 S P O O O N N C C 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 -0.072907 -0.246767 -0.056182 0.044377 0.416419 -0.376072 -0.175339 -0.193909 -0.180600 1.292936 -0.458522 -0.479745 -0.660179 0.222079 0.643370 -0.528002 -0.558901 -0.076007 -0.970211 0.164510 0.190401 0.203827 0.181125 0.145318 0.180551 0.159429 0.174297 0.147998 0.151195 0.155029 0.157468 0.134745 0.134524 0.133745 -0.00000 6.03927737e-02 -9.64224873e-01 -1.17205783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1535 -2.4508 -0.2979 2.4736 -98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410 20.6841 -6.1871 -14.4970 -6.7063 4.1253 6.8410 42.4206 -59.0775 -14.8116 -49.9979 -7.4819 -6.5847 -19.1827 -5.2350 9.4214 -24.5155 -7176.8806 -1977.3440 -771.3891 -97.0574 39.0698 -105.6174 82.6704 25.1765 21.4618 -1515.9934 -1547.6665 -444.6167 -7.1935 64.0889 -5.0194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1541.3297662 5.864E-9 3.126E-6 15.6734444,-1.4989353,-14.1745091,-3.4688298,3.2554964,-0.0379564 C01 [X(C12H15N2O3P1S1)] 0.0500016 -0.897501 0.372969 -0.000000033 0.000000478 0.000000899 -0.000011017 -0.000001655 -0.000001240 0.000004196 0.000007206 -0.000003934 0.000003099 -0.000009961 0.000009739 0.000007518 0.000002238 -0.000004946 0.000002301 -0.000000203 -0.000004495 -0.000000661 -0.000000267 -0.000000140 -0.000007519 -0.000006121 0.000005102 -0.000003471 0.000010313 -0.000001407 0.000002378 0.000002357 0.000001470 0.000006115 0.000001949 -0.000000327 0.000005429 -0.000005221 -0.000003904 -0.000001364 -0.000000165 -0.000000350 -0.000001099 0.000001087 -0.000001352 -0.000005400 -0.000003012 0.000003007 0.000000203 -0.000000122 -0.000002127 0.000001507 -0.000000327 -0.000000087 0.000000437 -0.000000154 0.000000184 0.000000903 0.000000601 -0.000002539 0.000000420 0.000000150 0.000000089 0.000000782 0.000000786 -0.000000277 -0.000002139 -0.000001263 0.000002380 0.000000814 0.000000479 0.000000526 -0.000000599 -0.000001036 0.000001196 -0.000000788 -0.000000392 0.000001274 -0.000000822 -0.000000588 0.000000833 -0.000000117 0.000000466 0.000001608 -0.000000831 0.000001067 0.000001030 -0.000000864 0.000000414 0.000001273 -0.000000211 0.000000440 -0.000000951 0.000000474 -0.000000087 0.000000080 -0.000000205 0.000000269 -0.000001088 0.000000239 0.000000119 -0.000000557 0.000000325 0.000000156 -0.000000966 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,.2141,2.1598;-1.8797,-.0925,.2519;-1.9754,-1.592,-.2803;-2.9509,.6666,-.6554;-.5152,.4281,-.5463;.6653,-.1213,-.0511;1.5233,2.1507,-2.5143;-2.692,-2.6478,.4231;-3.269,2.0797,-.4629;3.049,-.0983,-.2454;-4.1943,-2.5006,.2709;-4.6503,2.2068,.1456;4.176,.3116,-.9688;3.21,-.9507,.8591;1.7012,.3626,-.641;5.4449,-.1274,-.5979;4.4777,-1.3837,1.222;5.5994,-.9754,.4954;1.5813,1.3545,-1.6816;-2.3248,-3.5621,-.0424;-2.3874,-2.6343,1.4724;-2.5091,2.5434,.1703;-3.2124,2.5208,-1.4586;-4.6933,-3.3599,.7279;-4.5511,-1.5958,.7678;-4.4724,-2.4539,-.7838;-4.6689,1.761,1.1419;-4.9223,3.2629,.2298;-5.3918,1.7067,-.4815;4.0647,.9727,-1.8204;2.3402,-1.2597,1.4241;6.31,.1955,-1.165;4.5947,-2.039,2.0773;6.5872,-1.3152,.7849; Gaussian 16 GINC-HAMILTON17 APULGAR Optimization Phoxim CONF99 gas EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,.2141,2.1598;-1.8797,-.0925,.2519;-1.9754,-1.592,-.2803;-2.9509,.6666,-.6554;-.5152,.4281,-.5463;.6653,-.1213,-.0511;1.5233,2.1507,-2.5143;-2.6919,-2.6478,.4231;-3.269,2.0797,-.4629;3.049,-.0983,-.2454;-4.1943,-2.5006,.2709;-4.6503,2.2068,.1456;4.176,.3116,-.9688;3.21,-.9507,.8591;1.7012,.3626,-.641;5.4449,-.1274,-.5979;4.4777,-1.3837,1.222;5.5994,-.9754,.4954;1.5813,1.3545,-1.6816;-2.3248,-3.5621,-.0424;-2.3874,-2.6343,1.4724;-2.5091,2.5434,.1703;-3.2124,2.5208,-1.4586;-4.6933,-3.3599,.7279;-4.5511,-1.5958,.7678;-4.4724,-2.4539,-.7838;-4.6689,1.761,1.1419;-4.9223,3.2629,.2298;-5.3918,1.7067,-.4815;4.0647,.9727,-1.8204;2.3402,-1.2597,1.4241;6.31,.1955,-1.165;4.5947,-2.039,2.0773;6.5872,-1.3152,.7849; Optimization Phoxim CONF99 gas 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 0 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/Phoxim/gaussian/gas/CONF99/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 1 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 2 3 4 5 8 9 6 15 19 11 20 21 12 22 23 13 14 15 24 25 26 27 28 29 16 30 17 31 19 18 32 18 33 34 1.9331 1.594 1.5959 1.6643 1.457 1.4611 1.3931 1.2866 1.1535 1.5172 1.0897 1.0927 1.5148 1.0924 1.0906 1.4006 1.4044 1.4783 1.0937 1.0922 1.0918 1.0916 1.0938 1.0923 1.393 1.0837 1.3879 1.0824 1.4426 1.3921 1.0836 1.3974 1.0839 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 3 3 4 2 2 2 5 3 3 3 11 11 20 4 4 4 12 12 22 13 13 14 8 8 8 24 24 25 9 9 9 27 27 28 10 10 16 10 10 17 6 6 10 13 13 18 14 14 18 16 16 17 2 2 2 2 2 2 3 4 5 6 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 3 4 5 4 5 5 8 9 6 15 11 20 21 20 21 21 12 22 23 22 23 23 14 15 15 24 25 26 25 26 26 27 28 29 28 29 29 16 30 30 17 31 31 10 19 19 18 32 32 18 33 33 17 34 34 118.5019 117.9217 116.42 102.5527 100.5702 97.4033 123.3683 122.0875 113.632 111.7729 111.6098 103.6567 108.5203 111.849 111.7822 109.063 109.4266 109.6018 105.0426 111.4595 112.346 108.7498 119.4428 120.2765 120.2807 109.492 110.9862 110.6835 108.1674 108.7264 108.7188 110.3563 109.7967 110.4852 108.6515 108.9955 108.5085 120.2129 120.1113 119.6758 119.9837 119.452 120.5634 119.6091 121.4991 118.8912 120.1453 119.5964 120.2582 120.399 119.5746 120.0258 119.8157 120.1208 120.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A56 A57 7 7 19 19 15 15 4 4 -1 -2 181.8747 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1719 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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 5 5 3 3 3 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 14 14 15 15 13 13 15 15 13 13 14 14 10 10 30 30 10 10 31 31 13 13 32 32 14 14 33 33 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 5 6 6 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 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 8 8 8 9 9 9 6 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 8 9 9 9 6 6 6 11 20 21 12 22 23 15 10 19 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 16 30 16 30 17 31 17 31 6 19 6 19 18 32 18 32 18 33 18 33 17 34 17 34 16 34 16 34 29.8191 -102.0013 157.8714 44.0713 176.2375 -81.1448 57.1797 -72.2219 -176.5334 75.0112 -164.4453 -48.6053 -108.0041 14.502 131.1829 -176.2681 179.7918 0.08 174.5767 -66.0811 54.7311 58.9543 178.2965 -60.8914 -63.6729 55.6693 176.4815 64.0678 -176.1902 -56.5445 -57.3227 62.4194 -177.9349 -179.6672 -59.9252 59.7206 0.244 -179.7373 -179.7618 0.2569 -0.2554 179.4042 179.7505 -0.59 173.3212 -6.9595 -6.6847 173.0346 -0.0633 179.9687 179.9181 -0.0499 0.0866 179.8126 -179.5691 0.1569 -0.1075 -179.8799 179.8603 0.0879 0.0957 179.8683 -179.629 0.1436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00207 0.00249 0.00286 0.00303 0.00419 0.00601 0.00898 0.01063 0.01644 0.01712 0.01809 0.02207 0.02334 0.02484 0.02692 0.02806 0.02827 0.04024 0.04373 0.04398 0.04451 0.04475 0.04560 0.04579 0.05359 0.06032 0.06203 0.06941 0.07639 0.09494 0.09611 0.10894 0.11070 0.11682 0.12074 0.12301 0.12334 0.12388 0.12497 0.12517 0.12548 0.12830 0.13304 0.13550 0.14091 0.14640 0.15858 0.16416 0.16675 0.16764 0.17818 0.17961 0.19206 0.19424 0.19539 0.19949 0.20098 0.22602 0.24182 0.24668 0.25561 0.28415 0.28523 0.29166 0.30119 0.30343 0.31220 0.31987 0.33298 0.33361 0.33523 0.33538 0.33612 0.33674 0.33700 0.34330 0.34353 0.34889 0.34955 0.35104 0.35603 0.35699 0.35808 0.36133 0.36661 0.38877 0.41431 0.41547 0.42721 0.45944 0.46195 0.46382 0.50570 0.69287 1.24005 Angle between quadratic step and forces= 70.83 degrees. 1 2 0.00085422 0.00000049 0.00000034 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 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 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 3.65296 3.01223 3.01590 3.14499 2.75328 2.76114 2.63260 2.43134 2.17988 2.86716 2.05926 2.06491 2.86254 2.06436 2.06085 2.64669 2.65395 2.79364 2.06684 2.06392 2.06314 2.06277 2.06702 2.06411 2.63236 2.04797 2.62273 2.04535 2.72615 2.63077 2.04780 2.64079 2.04821 2.04842 2.06825 2.05812 2.03191 1.78988 1.75528 1.70001 2.15318 2.13083 1.98325 1.95081 1.94796 1.80915 1.89404 1.95213 1.95097 1.90351 1.90985 1.91291 1.83334 1.94534 1.96081 1.89804 2.08467 2.09922 2.09929 1.91100 1.93708 1.93179 1.88788 1.89763 1.89750 1.92608 1.91631 1.92833 1.89633 1.90233 1.89383 2.09811 2.09634 2.08874 2.09411 2.08483 2.10423 2.08757 2.12056 2.07504 2.09693 2.08735 2.09890 2.10136 2.08697 2.09484 2.09118 2.09650 2.09550 3.17431 3.14459 0.52044 -1.78026 2.75538 0.76919 3.07592 -1.41624 0.99797 -1.26051 -3.08109 1.30919 -2.87011 -0.84832 -1.88503 0.25311 2.28957 -3.07646 3.13796 0.00140 3.04694 -1.15333 0.95524 1.02895 3.11186 -1.06275 -1.11130 0.97161 3.08018 1.11819 -3.07510 -0.98689 -1.00047 1.08942 -3.10555 -3.13578 -1.04589 1.04232 0.00426 -3.13701 -3.13744 0.00448 -0.00446 3.13119 3.13724 -0.01030 3.02503 -0.12147 -0.11667 3.02002 -0.00110 3.14105 3.14016 -0.00087 0.00151 3.13832 -3.13407 0.00274 -0.00188 -3.13950 3.13915 0.00153 0.00167 3.13929 -3.13512 0.00251 0.00000 -0.00000 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-0.00004 0.00005 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00011 -0.00012 -0.00015 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00005 -0.00120 -0.00133 -0.00123 -0.00016 -0.00014 -0.00014 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00012 0.00010 0.00012 0.00006 0.00003 0.00006 0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 -0.00055 -0.00055 -0.00053 -0.00052 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 0.00005 0.00004 0.00002 -0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00007 -0.00004 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00012 0.00000 0.00007 -0.00004 0.00005 0.00004 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00002 -0.00011 -0.00012 -0.00015 -0.00009 -0.00009 -0.00010 -0.00005 -0.00005 -0.00005 -0.00120 -0.00133 -0.00123 -0.00016 -0.00014 -0.00014 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 -0.00005 -0.00003 0.00001 -0.00001 0.00002 0.00012 0.00010 0.00012 0.00006 0.00003 0.00006 0.00002 0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00004 -0.00005 -0.00055 -0.00055 -0.00053 -0.00052 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 3.65297 3.01222 3.01586 3.14504 2.75331 2.76116 2.63259 2.43133 2.17988 2.86714 2.05926 2.06491 2.86251 2.06435 2.06085 2.64669 2.65395 2.79365 2.06684 2.06392 2.06314 2.06278 2.06703 2.06411 2.63236 2.04797 2.62274 2.04536 2.72615 2.63077 2.04780 2.64079 2.04822 2.04842 2.06826 2.05808 2.03194 1.78989 1.75525 1.70004 2.15317 2.13090 1.98322 1.95082 1.94796 1.80914 1.89402 1.95214 1.95098 1.90352 1.90973 1.91292 1.83341 1.94529 1.96086 1.89809 2.08467 2.09922 2.09929 1.91099 1.93709 1.93180 1.88787 1.89762 1.89751 1.92606 1.91633 1.92836 1.89631 1.90232 1.89383 2.09811 2.09634 2.08874 2.09411 2.08483 2.10423 2.08757 2.12058 2.07503 2.09693 2.08735 2.09890 2.10136 2.08697 2.09485 2.09118 2.09650 2.09550 3.17431 3.14457 0.52041 -1.78025 2.75536 0.76908 3.07580 -1.41639 0.99789 -1.26060 -3.08119 1.30915 -2.87016 -0.84837 -1.88623 0.25178 2.28834 -3.07662 3.13782 0.00126 3.04691 -1.15337 0.95522 1.02893 3.11183 -1.06276 -1.11134 0.97156 3.08015 1.11821 -3.07511 -0.98687 -1.00035 1.08952 -3.10543 -3.13573 -1.04586 1.04238 0.00428 -3.13699 -3.13739 0.00453 -0.00447 3.13117 3.13720 -0.01035 3.02448 -0.12201 -0.11720 3.01950 -0.00112 3.14104 3.14015 -0.00087 0.00151 3.13831 -3.13406 0.00274 -0.00188 -3.13949 3.13915 0.00154 0.00168 3.13929 -3.13510 0.00251 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.004104 0.000854 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.957777e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 543 A 524 A 524 832 543 78 78 1693.2758625739 34 34 34 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 -0.0321182344 0.000000 1.933064 0.000000 3.036167 1.594003 0.000000 3.028701 1.595945 2.488710 0.000000 3.060945 1.664258 2.506766 2.449751 0.000000 3.425566 2.563066 3.031296 3.750055 1.393111 0.000000 6.125446 4.925825 5.589222 5.067165 3.316016 3.459187 0.000000 3.433287 2.686700 1.456972 3.495052 3.890862 4.228299 7.030034 0.000000 3.486008 2.675707 3.897141 1.461132 3.212092 4.526840 5.213352 4.844213 0.000000 5.538062 4.953665 5.241864 6.062328 3.615420 2.391722 3.540306 6.317029 6.686344 0.000000 4.008250 3.340217 2.460284 3.526431 4.772968 5.420380 7.879292 1.517235 4.730093 7.648757 0.000000 3.927995 3.602030 4.665537 2.429360 4.554255 5.806411 6.722486 5.242019 1.514791 8.046456 4.731092 0.000000 6.861347 6.190697 6.475971 7.142643 4.711692 3.654461 3.578815 7.606853 7.668760 1.400570 8.916759 9.096046 0.000000 5.428250 5.197137 5.347775 6.547263 4.213526 2.827010 4.882989 6.156593 7.273794 1.404412 7.587699 8.500813 2.422338 0.000000 4.588063 3.718451 4.179479 4.662041 2.219418 1.286608 2.595814 5.430843 5.261424 1.478330 6.617161 6.660453 2.496967 2.500322 0.000000 7.880774 7.373770 7.570152 8.433467 5.986195 4.810805 4.923602 8.579199 8.990047 2.421885 9.965031 10.388205 1.392987 2.791957 3.775889 0.000000 6.669949 6.559320 6.628983 7.931777 5.598137 4.212953 5.931347 7.323937 8.651304 2.418021 8.795259 9.867700 2.786533 1.387891 3.772201 2.413611 0.000000 7.802122 7.534931 7.639382 8.782273 6.359535 5.037221 5.953613 8.458643 9.428653 2.796909 9.914349 10.738029 2.413757 2.417013 4.275234 1.392143 1.397447 0.000000 5.327714 4.220279 4.826622 4.697598 2.557891 2.382446 1.153544 6.221650 5.053365 2.515428 7.213389 6.549705 2.885857 3.797601 1.442615 4.277600 4.931320 5.129584 0.000000 4.389244 3.510375 2.014933 4.318566 4.410263 4.558449 7.318060 1.089713 5.735662 6.396617 2.172580 6.222816 7.623948 6.186004 5.654205 8.513154 7.253830 8.353048 6.489856 0.000000 2.965723 2.865003 2.080425 3.967543 4.118091 4.237321 7.354161 1.092705 5.171464 6.239923 2.174034 5.506110 7.597155 5.877272 5.492234 8.480310 6.982603 8.215595 6.450553 1.777438 0.000000 3.117561 2.711237 4.193957 2.097434 2.993867 4.150471 4.860204 5.200503 1.092411 6.167937 5.319030 2.167655 7.139280 6.737314 4.810483 8.425522 8.083561 8.845062 4.644847 6.111966 5.340295 0.000000 4.478704 3.395751 4.453457 2.037480 3.533545 4.898772 4.865955 5.524971 1.090552 6.894606 5.400925 2.177164 7.727116 7.659621 5.428546 9.094052 9.031498 9.679263 4.938540 6.308314 5.987182 1.774412 0.000000 4.739369 4.338123 3.395440 4.600304 5.781817 6.309509 8.917674 2.146078 5.747691 8.457481 1.093722 5.597246 9.748050 8.263477 7.524685 10.723361 9.394553 10.567908 8.209948 2.498828 2.529442 6.319085 6.446457 0.000000 3.476320 3.108455 2.780740 3.115243 4.702245 5.482233 7.855331 2.163750 4.082579 7.812165 1.092180 3.854425 9.100347 7.788415 6.701557 10.195130 9.042695 10.173072 7.232602 3.078809 2.501273 4.653974 4.867792 1.770308 0.000000 4.716819 3.656651 2.689082 3.474088 4.901197 5.689763 7.755312 2.159654 4.701567 7.899986 1.091767 4.755822 9.081699 7.998655 6.787195 10.188210 9.234322 10.259793 7.208180 2.527818 3.077360 5.453254 5.175975 1.776206 1.774869 0.000000 3.306348 3.465168 4.529899 2.716500 4.677505 5.780957 7.201547 4.884895 2.153251 8.058951 4.375533 1.091573 9.208037 8.337294 6.761069 10.434617 9.672440 10.646277 6.870391 5.935718 4.963187 2.494116 3.075924 5.137714 3.379649 4.638182 0.000000 4.687771 4.529558 5.702132 3.377968 5.297200 6.538566 7.093146 6.320416 2.147877 8.663975 5.809455 1.093821 9.639821 9.180681 7.282907 10.938827 10.532605 11.346338 7.042196 7.307650 6.538094 2.518871 2.515074 6.645480 4.902470 5.823415 1.775296 0.000000 4.603252 4.013731 4.753264 2.658935 5.041793 6.341530 7.221322 5.202774 2.155402 8.634825 4.438661 1.092282 9.681255 9.102208 7.220970 10.991419 10.481399 11.355792 7.084394 6.112263 5.629251 3.071586 2.523377 5.255608 3.629628 4.271749 1.777860 1.774279 0.000000 7.235320 6.384647 6.740323 7.118210 4.784902 3.985358 2.885840 7.986996 7.539919 2.158480 9.200447 9.018824 1.083736 3.407192 2.710906 2.147023 3.870256 3.393059 2.516352 8.034326 8.092081 7.045875 7.448652 10.097886 9.355560 9.257265 9.255860 9.498096 9.578925 0.000000 4.576619 4.532490 4.651864 6.002561 3.858058 2.505462 5.273496 5.315142 6.795194 2.153761 6.750507 7.906837 3.400844 1.082355 2.702787 3.874274 2.150683 3.400902 4.129866 5.404933 4.923588 6.288962 7.309776 7.373297 6.930564 7.260284 7.637479 8.638498 8.497885 4.299319 0.000000 8.885241 8.316297 8.522096 9.286857 6.857156 5.762291 5.343792 9.572931 9.787710 3.400903 10.939469 11.220125 2.146103 3.875598 4.641492 1.083647 3.398344 2.152373 4.895957 9.483647 9.518855 9.223433 9.806520 11.717393 11.176188 11.109651 11.327295 11.726817 11.818725 2.464736 4.957903 0.000000 6.903009 7.002745 6.994628 8.469034 6.251521 4.862909 6.933315 7.496804 9.233277 3.398648 8.984608 10.355122 3.870392 2.141476 4.640001 3.396152 1.083869 2.154868 5.892902 7.395415 7.033491 8.665970 9.707969 9.478028 9.249657 9.516825 10.056288 11.049728 10.968486 4.954112 2.473234 4.295133 0.000000 8.761685 8.571265 8.633060 9.847706 7.433409 6.098617 6.967104 9.381304 10.498846 3.880886 10.858670 11.793835 3.396429 3.397570 5.359212 2.151194 2.155356 1.083979 6.186247 9.228021 9.097042 9.899938 10.760060 11.464477 11.141805 11.228155 11.674302 12.398993 12.418990 4.287737 4.295224 2.482160 2.482827 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9683,-.834,1.8385;-1.7852,-.1538,.0384;-1.7895,-1.1919,-1.1712;-2.8247,.9538,-.4513;-.3936,.6964,-.294;.7731,-.0245,-.0493;1.6988,3.1716,-.995;-2.5085,-2.4587,-1.1374;-3.2081,2.0847,.3907;3.1617,.0957,-.0293;-4.0027,-2.2578,-1.3079;-4.6292,1.891,.878;4.3161,.8123,-.3694;3.2846,-1.192,.5175;1.8253,.69,-.244;5.5746,.249,-.1711;4.5422,-1.7461,.7117;5.6915,-1.0293,.3677;1.7341,2.0673,-.6633;-2.0779,-3.0211,-1.9654;-2.2722,-2.967,-.1995;-2.5083,2.1744,1.2247;-3.1051,2.9617,-.2492;-4.4966,-3.2314,-1.3742;-4.4246,-1.7192,-.4566;-4.2146,-1.6945,-2.2188;-4.6941,1.0097,1.5188;-4.9461,2.7658,1.4531;-5.3096,1.7667,.0326;4.234,1.8085,-.7881;2.393,-1.7421,.7894;6.4611,.8121,-.4382;4.6294,-2.7392,1.137;6.6711,-1.4664,.5236; 0.5736755 0.1587095 0.1404943 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= 524 RedAO= T EigKep= 1.60D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.24D-07 NBFU= 523 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= 534 534 534 534 534 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.32976624209 -1541.32976624 1 1.537005748241e+03 -7.015507448819e+03 2.243928189997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246124098 LenY= 4245828706 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.65% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.47D-14 1.00D-09 XBig12= 2.99D+02 8.72D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.47D-14 1.00D-09 XBig12= 7.41D+01 1.45D+00. 102 vectors produced by pass 2 Test12= 3.47D-14 1.00D-09 XBig12= 2.54D+00 1.18D-01. 102 vectors produced by pass 3 Test12= 3.47D-14 1.00D-09 XBig12= 1.58D-02 1.16D-02. 102 vectors produced by pass 4 Test12= 3.47D-14 1.00D-09 XBig12= 4.24D-05 3.50D-04. 94 vectors produced by pass 5 Test12= 3.47D-14 1.00D-09 XBig12= 6.15D-08 1.69D-05. 38 vectors produced by pass 6 Test12= 3.47D-14 1.00D-09 XBig12= 8.91D-11 8.19D-07. 3 vectors produced by pass 7 Test12= 3.47D-14 1.00D-09 XBig12= 1.12D-13 3.17D-08. 1 vectors produced by pass 8 Test12= 3.47D-14 1.00D-09 XBig12= 1.71D-16 1.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 646 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.870 -4.805 209.274 -1.801 -18.021 156.387 366.861 3.245 330.376 -5.161 -49.564 258.289 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43305.200S Thu Feb 1 11:50:01 2024 -88.81591 -77.21284 -19.20622 -19.16888 -19.16701 -14.40874 -14.33990 -10.27688 -10.24608 -10.24460 -10.23324 -10.21841 -10.20115 -10.19829 -10.19772 -10.19641 -10.19607 -10.17634 -10.17341 -7.90387 -6.69336 -5.86831 -5.86049 -5.86032 -4.85579 -4.85517 -4.85355 -1.14136 -1.08518 -1.05373 -0.94413 -0.91809 -0.87791 -0.79840 -0.78132 -0.77341 -0.77176 -0.73954 -0.70302 -0.67190 -0.64410 -0.64311 -0.62045 -0.60186 -0.55861 -0.55082 -0.53611 -0.51077 -0.50112 -0.49359 -0.48741 -0.47383 -0.46799 -0.45889 -0.45433 -0.44617 -0.44027 -0.43045 -0.41346 -0.40668 -0.39834 -0.39436 -0.39246 -0.38463 -0.37947 -0.37866 -0.37101 -0.36165 -0.35481 -0.34521 -0.33817 -0.32921 -0.32362 -0.32273 -0.27919 -0.26742 -0.25573 -0.25412 -0.09759 -0.03502 -0.02113 -0.00527 -0.00097 0.00286 0.00994 0.01418 0.01807 0.02214 0.02621 0.02839 0.03225 0.03449 0.03705 0.04334 0.04903 0.04940 0.05227 0.05746 0.05843 0.06581 0.07020 0.07230 0.07427 0.07781 0.07877 0.08130 0.08334 0.08554 0.09026 0.09389 0.09591 0.09967 0.10305 0.10608 0.11107 0.11455 0.11899 0.12632 0.12897 0.13335 0.13655 0.13884 0.14350 0.14553 0.14786 0.15097 0.15438 0.15493 0.16044 0.16251 0.16502 0.17345 0.17514 0.18040 0.18091 0.18238 0.18938 0.19052 0.19386 0.19902 0.20293 0.20483 0.20686 0.21133 0.21551 0.21920 0.22576 0.22759 0.23025 0.23421 0.23929 0.24016 0.24364 0.24891 0.25178 0.25316 0.25747 0.25923 0.26501 0.26823 0.27052 0.27121 0.27288 0.27968 0.28273 0.29070 0.29289 0.29746 0.30106 0.30445 0.30705 0.31430 0.31610 0.31872 0.32346 0.32551 0.33008 0.33514 0.33995 0.34938 0.35245 0.35984 0.36331 0.36951 0.37171 0.38704 0.39100 0.39480 0.39826 0.41108 0.42115 0.42513 0.44120 0.44698 0.45289 0.45776 0.47031 0.47717 0.48441 0.49308 0.50903 0.51482 0.51857 0.52594 0.52903 0.53441 0.53522 0.54443 0.55249 0.55546 0.56768 0.56921 0.57376 0.58069 0.58652 0.59334 0.60409 0.61148 0.61343 0.62375 0.63323 0.63490 0.63933 0.64932 0.65404 0.66705 0.67353 0.67677 0.67978 0.69083 0.69227 0.69485 0.70138 0.70492 0.70892 0.71780 0.72211 0.72779 0.73103 0.73476 0.74625 0.75634 0.76511 0.77281 0.77825 0.79666 0.81242 0.81712 0.82248 0.82600 0.84710 0.85346 0.85790 0.86491 0.87117 0.87640 0.88748 0.89456 0.89767 0.90645 0.92054 0.92694 0.93177 0.93751 0.94782 0.95836 0.96302 0.96967 0.97639 0.98945 0.99108 0.99822 1.01077 1.01370 1.02409 1.03345 1.04683 1.05554 1.06398 1.06857 1.07188 1.08383 1.08944 1.09681 1.10905 1.11910 1.12793 1.14746 1.16610 1.18200 1.19957 1.21267 1.22573 1.23455 1.25123 1.25491 1.26822 1.28541 1.29965 1.30916 1.31862 1.33798 1.38101 1.42087 1.42670 1.44739 1.45113 1.45885 1.46248 1.47600 1.48318 1.50247 1.50665 1.50853 1.51559 1.52477 1.53515 1.54633 1.55079 1.55341 1.55789 1.56392 1.56918 1.58240 1.58760 1.60413 1.62716 1.63174 1.64077 1.64131 1.64622 1.65444 1.66548 1.66907 1.67116 1.68886 1.69550 1.70945 1.71762 1.73517 1.74925 1.75039 1.76114 1.76277 1.78707 1.80225 1.81084 1.81314 1.81837 1.83801 1.83949 1.84883 1.85796 1.88951 1.89915 1.90671 1.91071 1.91255 1.92720 1.93462 1.93754 1.95108 1.96018 1.96773 1.97333 1.99792 2.01924 2.02136 2.05093 2.05624 2.06015 2.06588 2.08267 2.08460 2.09394 2.10508 2.14884 2.15983 2.17250 2.18895 2.26473 2.27029 2.28261 2.30043 2.30412 2.31565 2.32103 2.35523 2.38137 2.40061 2.40621 2.42659 2.44208 2.44775 2.45000 2.47596 2.48299 2.48904 2.49259 2.55928 2.56865 2.57480 2.57951 2.59528 2.60971 2.62393 2.63285 2.63724 2.64182 2.64476 2.65016 2.65530 2.68409 2.69834 2.70132 2.70540 2.72209 2.73829 2.74714 2.75969 2.77401 2.78276 2.78922 2.79185 2.79437 2.81433 2.83059 2.83709 2.84146 2.84997 2.85702 2.86722 2.88157 2.88393 2.89878 2.90887 2.91727 2.92478 2.96502 2.99984 3.01166 3.02417 3.03141 3.04539 3.06916 3.08709 3.09706 3.12322 3.15209 3.16059 3.19996 3.25059 3.26674 3.26863 3.29569 3.33765 3.36363 3.38679 3.44095 3.47601 3.51842 3.55828 3.62505 3.65850 3.77977 3.79558 3.79894 3.80533 3.81067 3.81735 3.82671 3.88638 3.96727 3.97354 3.98278 3.98600 4.01598 4.05792 4.12360 4.14956 4.20803 4.21672 4.26984 4.38411 4.60478 4.73088 4.82920 5.00918 5.06546 5.08395 5.10154 5.12160 5.18240 5.44096 5.50275 5.68259 7.25842 7.99049 13.98879 14.00015 14.03848 17.37813 17.39957 17.49353 23.60198 23.83090 23.83679 23.84025 23.93054 23.93966 23.95990 23.96586 24.04446 24.08573 24.17585 24.40939 35.55404 35.87850 49.88647 49.89830 49.92032 163.38527 189.19017 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 S P O O O N N C C 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 -0.072907 -0.246767 -0.056182 0.044377 0.416419 -0.376072 -0.175339 -0.193909 -0.180600 1.292936 -0.458522 -0.479745 -0.660179 0.222080 0.643370 -0.528002 -0.558901 -0.076007 -0.970211 0.164510 0.190401 0.203827 0.181125 0.145318 0.180551 0.159429 0.174297 0.147998 0.151195 0.155029 0.157468 0.134745 0.134524 0.133745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N N C C C C C C C C C C C C -0.072907 -0.246767 -0.056182 0.044377 0.416419 -0.376072 -0.175339 0.161002 0.204353 1.292936 0.026776 -0.006255 -0.505151 0.379547 0.643370 -0.393257 -0.424377 0.057738 -0.970211 -0.00000 6.03921974e-02 -9.64224681e-01 -1.17206205e-01 2.84869789e+02 -4.80543128e+00 2.09273524e+02 -1.80069201e+00 -1.80209439e+01 1.56387405e+02 -0.0008 0.0013 0.0014 1.1336 3.6045 7.8286 17.1770 21.3274 28.0925 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9060 21.3222 28.0848 35.7430 37.2199 46.8234 61.6142 83.5033 118.8857 123.1995 144.7248 171.1540 189.4301 211.7956 229.2118 252.7401 267.5591 302.4519 316.4328 328.6051 357.5471 370.1363 402.2443 409.0338 436.9672 456.0515 480.5101 491.0168 501.6091 593.2132 631.7129 678.8851 686.1574 702.4040 754.8227 779.5312 787.8278 803.8764 819.3915 821.8991 857.0440 859.0003 941.1330 948.5271 957.0203 973.5203 996.6343 1012.9576 1014.5306 1031.5046 1044.1605 1064.1396 1076.1032 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oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/gas/CONF99/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Phoxim CONF99 gas Redundant internal coordinates found in file. 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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= 524 RedAO= T EigKep= 1.60D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.24D-07 NBFU= 523 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= 534 534 534 534 534 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.32976624206 -1541.32976624213 -0.000000000073 -1541.32976624 2 1.537005748257e+03 -7.015507449544e+03 2.243928190706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246124098 LenY= 4245828706 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. PT573S Thu Feb 1 11:50:25 2024 -88.81591 -77.21284 -19.20622 -19.16888 -19.16701 -14.40874 -14.33990 -10.27688 -10.24608 -10.24460 -10.23324 -10.21841 -10.20115 -10.19829 -10.19772 -10.19641 -10.19607 -10.17634 -10.17341 -7.90387 -6.69336 -5.86831 -5.86049 -5.86032 -4.85579 -4.85517 -4.85355 -1.14136 -1.08518 -1.05373 -0.94413 -0.91809 -0.87791 -0.79840 -0.78132 -0.77341 -0.77176 -0.73954 -0.70302 -0.67190 -0.64410 -0.64311 -0.62045 -0.60186 -0.55861 -0.55082 -0.53611 -0.51077 -0.50112 -0.49359 -0.48741 -0.47383 -0.46799 -0.45889 -0.45433 -0.44617 -0.44027 -0.43045 -0.41346 -0.40668 -0.39834 -0.39436 -0.39246 -0.38463 -0.37947 -0.37866 -0.37101 -0.36165 -0.35481 -0.34521 -0.33817 -0.32921 -0.32362 -0.32273 -0.27919 -0.26742 -0.25573 -0.25412 -0.09759 -0.03502 -0.02113 -0.00527 -0.00097 0.00286 0.00994 0.01418 0.01807 0.02214 0.02621 0.02839 0.03225 0.03449 0.03705 0.04334 0.04903 0.04940 0.05227 0.05746 0.05843 0.06581 0.07020 0.07230 0.07427 0.07781 0.07877 0.08130 0.08334 0.08554 0.09026 0.09389 0.09591 0.09967 0.10305 0.10608 0.11107 0.11455 0.11899 0.12632 0.12897 0.13335 0.13655 0.13884 0.14350 0.14553 0.14786 0.15097 0.15438 0.15493 0.16044 0.16251 0.16502 0.17345 0.17514 0.18040 0.18091 0.18238 0.18938 0.19052 0.19386 0.19902 0.20293 0.20483 0.20686 0.21133 0.21551 0.21920 0.22576 0.22759 0.23025 0.23421 0.23929 0.24016 0.24364 0.24891 0.25178 0.25316 0.25747 0.25923 0.26501 0.26823 0.27052 0.27121 0.27288 0.27968 0.28273 0.29070 0.29289 0.29746 0.30106 0.30445 0.30705 0.31430 0.31610 0.31872 0.32346 0.32551 0.33008 0.33514 0.33995 0.34938 0.35245 0.35984 0.36331 0.36951 0.37171 0.38704 0.39100 0.39480 0.39826 0.41108 0.42115 0.42513 0.44120 0.44698 0.45289 0.45776 0.47031 0.47717 0.48441 0.49308 0.50903 0.51482 0.51857 0.52594 0.52903 0.53441 0.53522 0.54443 0.55249 0.55546 0.56768 0.56921 0.57376 0.58069 0.58652 0.59334 0.60409 0.61148 0.61343 0.62375 0.63323 0.63490 0.63933 0.64932 0.65404 0.66705 0.67353 0.67676 0.67978 0.69083 0.69227 0.69485 0.70138 0.70492 0.70892 0.71780 0.72211 0.72779 0.73103 0.73476 0.74625 0.75634 0.76511 0.77281 0.77825 0.79666 0.81242 0.81712 0.82248 0.82600 0.84710 0.85346 0.85790 0.86491 0.87117 0.87640 0.88748 0.89456 0.89767 0.90645 0.92054 0.92694 0.93177 0.93751 0.94782 0.95836 0.96302 0.96967 0.97639 0.98945 0.99108 0.99822 1.01077 1.01370 1.02409 1.03345 1.04683 1.05554 1.06398 1.06857 1.07188 1.08383 1.08944 1.09681 1.10905 1.11910 1.12793 1.14746 1.16610 1.18200 1.19957 1.21267 1.22573 1.23455 1.25123 1.25491 1.26822 1.28541 1.29965 1.30916 1.31862 1.33798 1.38101 1.42087 1.42670 1.44739 1.45113 1.45885 1.46248 1.47600 1.48318 1.50247 1.50665 1.50853 1.51559 1.52477 1.53515 1.54633 1.55079 1.55341 1.55789 1.56392 1.56918 1.58240 1.58760 1.60413 1.62716 1.63174 1.64077 1.64131 1.64622 1.65444 1.66548 1.66907 1.67116 1.68886 1.69550 1.70945 1.71762 1.73517 1.74925 1.75039 1.76114 1.76277 1.78707 1.80225 1.81084 1.81314 1.81837 1.83801 1.83949 1.84883 1.85796 1.88951 1.89915 1.90671 1.91071 1.91255 1.92720 1.93462 1.93754 1.95108 1.96018 1.96773 1.97333 1.99792 2.01924 2.02136 2.05093 2.05624 2.06015 2.06588 2.08267 2.08460 2.09394 2.10508 2.14884 2.15983 2.17250 2.18895 2.26473 2.27029 2.28261 2.30043 2.30412 2.31565 2.32103 2.35523 2.38137 2.40061 2.40621 2.42659 2.44208 2.44775 2.45000 2.47596 2.48299 2.48904 2.49259 2.55928 2.56865 2.57480 2.57951 2.59528 2.60971 2.62393 2.63285 2.63724 2.64182 2.64476 2.65016 2.65530 2.68409 2.69834 2.70132 2.70540 2.72209 2.73829 2.74714 2.75969 2.77401 2.78276 2.78922 2.79185 2.79437 2.81433 2.83059 2.83709 2.84146 2.84997 2.85702 2.86722 2.88157 2.88393 2.89878 2.90887 2.91727 2.92478 2.96502 2.99984 3.01166 3.02417 3.03141 3.04539 3.06916 3.08709 3.09706 3.12322 3.15209 3.16059 3.19996 3.25059 3.26674 3.26863 3.29569 3.33765 3.36363 3.38679 3.44095 3.47601 3.51842 3.55828 3.62505 3.65850 3.77977 3.79558 3.79894 3.80533 3.81067 3.81735 3.82671 3.88638 3.96727 3.97354 3.98278 3.98600 4.01598 4.05792 4.12360 4.14956 4.20803 4.21672 4.26984 4.38411 4.60478 4.73088 4.82920 5.00918 5.06546 5.08395 5.10154 5.12160 5.18240 5.44096 5.50275 5.68259 7.25842 7.99049 13.98879 14.00015 14.03848 17.37813 17.39957 17.49353 23.60198 23.83090 23.83679 23.84025 23.93054 23.93966 23.95990 23.96586 24.04446 24.08573 24.17585 24.40939 35.55404 35.87850 49.88647 49.89830 49.92032 163.38527 189.19017 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 S P O O O N N C C 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 -0.072907 -0.246767 -0.056182 0.044377 0.416419 -0.376072 -0.175339 -0.193909 -0.180600 1.292936 -0.458522 -0.479745 -0.660179 0.222080 0.643370 -0.528002 -0.558901 -0.076007 -0.970211 0.164510 0.190401 0.203827 0.181125 0.145318 0.180551 0.159429 0.174297 0.147998 0.151195 0.155029 0.157468 0.134745 0.134524 0.133745 -0.00000 0.1535 -2.4508 -0.2979 2.4736 -98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410 20.6841 -6.1871 -14.4970 -6.7063 4.1253 6.8410 42.4205 -59.0775 -14.8116 -49.9979 -7.4819 -6.5847 -19.1827 -5.2350 9.4214 -24.5155 -7176.8808 -1977.3440 -771.3891 -97.0574 39.0698 -105.6174 82.6704 25.1765 21.4618 -1515.9934 -1547.6665 -444.6167 -7.1935 64.0889 -5.0194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-02-01T00:00:00.000 0 Wavefunction Phoxim CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3297662 RMSD=2.526e-09 Dipole=0.0500015,-0.897501,0.3729689 Quadrupole=15.673443,-1.498935,-14.174508,-3.4688289,3.2554951,-0.0379563 PG=C01[X(C12H15N2O3P1S1)] 0 -1.9297414338 0.2141167266 2.1597984056 0 -1.8796684382 -0.0925171531 0.2518666248 0 -1.9754395983 -1.5920023831 -0.2803148034 0 -2.9509106178 0.6666309828 -0.6554237096 0 -0.5152415173 0.428138131 -0.5462633002 0 0.665269858 -0.1213385037 -0.0510586352 0 1.5232575842 2.1506742382 -2.5143464223 0 -2.6919501726 -2.6477553633 0.4230806707 0 -3.2689728794 2.0796664684 -0.4628786042 0 3.0489725217 -0.0982825027 -0.2453923262 0 -4.1943480926 -2.5006166928 0.2709233956 0 -4.6503267718 2.2067840372 0.1456394484 0 4.1760162058 0.311609181 -0.9688267117 0 3.2100361222 -0.9506693313 0.8590838141 0 1.7011826637 0.3625756139 -0.6410352049 0 5.4448944114 -0.1274205096 -0.597863331 0 4.4777165109 -1.3837423717 1.2219547774 0 5.5994008325 -0.9753596807 0.4953835524 0 1.581325217 1.3545361005 -1.6816060079 0 -2.3248027329 -3.5621006124 -0.0423766317 0 -2.3874200894 -2.6343099318 1.4724070877 0 -2.5091070402 2.5433820184 0.1703142762 0 -3.2123542807 2.5207685609 -1.458633562 0 -4.6933370458 -3.3599291277 0.7278922029 0 -4.551077959 -1.5957982471 0.7678191626 0 -4.4723826306 -2.453934014 -0.7838151627 0 -4.6688751693 1.7610208984 1.1418737362 0 -4.9222911195 3.2629044469 0.2298411591 0 -5.3917852961 1.7067298779 -0.4814684771 0 4.0646575326 0.9726505259 -1.820359655 0 2.3401512312 -1.2597355559 1.4241239804 0 6.3099821215 0.1955337221 -1.1649749395 0 4.5946781771 -2.0390324338 2.0773413277 0 6.5871797316 -1.3151982437 0.7848886899 Gaussian 16 1-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,.2141,2.1598;-1.8797,-.0925,.2519;-1.9754,-1.592,-.2803;-2.9509,.6666,-.6554;-.5152,.4281,-.5463;.6653,-.1213,-.0511;1.5233,2.1507,-2.5143;-2.6919,-2.6478,.4231;-3.269,2.0797,-.4629;3.049,-.0983,-.2454;-4.1943,-2.5006,.2709;-4.6503,2.2068,.1456;4.176,.3116,-.9688;3.21,-.9507,.8591;1.7012,.3626,-.641;5.4449,-.1274,-.5979;4.4777,-1.3837,1.222;5.5994,-.9754,.4954;1.5813,1.3545,-1.6816;-2.3248,-3.5621,-.0424;-2.3874,-2.6343,1.4724;-2.5091,2.5434,.1703;-3.2124,2.5208,-1.4586;-4.6933,-3.3599,.7279;-4.5511,-1.5958,.7678;-4.4724,-2.4539,-.7838;-4.6689,1.761,1.1419;-4.9223,3.2629,.2298;-5.3918,1.7067,-.4815;4.0647,.9727,-1.8204;2.3402,-1.2597,1.4241;6.31,.1955,-1.165;4.5947,-2.039,2.0773;6.5872,-1.3152,.7849; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/gas/CONF99/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 Phoxim CONF99 gas 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 0 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 543 A 524 A 524 832 543 78 78 1693.2758625739 34 34 34 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 -0.0321182344 0.000000 1.933064 0.000000 3.036167 1.594003 0.000000 3.028701 1.595945 2.488710 0.000000 3.060945 1.664258 2.506766 2.449751 0.000000 3.425566 2.563066 3.031296 3.750055 1.393111 0.000000 6.125446 4.925825 5.589222 5.067165 3.316016 3.459187 0.000000 3.433287 2.686700 1.456972 3.495052 3.890862 4.228299 7.030034 0.000000 3.486008 2.675707 3.897141 1.461132 3.212092 4.526840 5.213352 4.844213 0.000000 5.538062 4.953665 5.241864 6.062328 3.615420 2.391722 3.540306 6.317029 6.686344 0.000000 4.008250 3.340217 2.460284 3.526431 4.772968 5.420380 7.879292 1.517235 4.730093 7.648757 0.000000 3.927995 3.602030 4.665537 2.429360 4.554255 5.806411 6.722486 5.242019 1.514791 8.046456 4.731092 0.000000 6.861347 6.190697 6.475971 7.142643 4.711692 3.654461 3.578815 7.606853 7.668760 1.400570 8.916759 9.096046 0.000000 5.428250 5.197137 5.347775 6.547263 4.213526 2.827010 4.882989 6.156593 7.273794 1.404412 7.587699 8.500813 2.422338 0.000000 4.588063 3.718451 4.179479 4.662041 2.219418 1.286608 2.595814 5.430843 5.261424 1.478330 6.617161 6.660453 2.496967 2.500322 0.000000 7.880774 7.373770 7.570152 8.433467 5.986195 4.810805 4.923602 8.579199 8.990047 2.421885 9.965031 10.388205 1.392987 2.791957 3.775889 0.000000 6.669949 6.559320 6.628983 7.931777 5.598137 4.212953 5.931347 7.323937 8.651304 2.418021 8.795259 9.867700 2.786533 1.387891 3.772201 2.413611 0.000000 7.802122 7.534931 7.639382 8.782273 6.359535 5.037221 5.953613 8.458643 9.428653 2.796909 9.914349 10.738029 2.413757 2.417013 4.275234 1.392143 1.397447 0.000000 5.327714 4.220279 4.826622 4.697598 2.557891 2.382446 1.153544 6.221650 5.053365 2.515428 7.213389 6.549705 2.885857 3.797601 1.442615 4.277600 4.931320 5.129584 0.000000 4.389244 3.510375 2.014933 4.318566 4.410263 4.558449 7.318060 1.089713 5.735662 6.396617 2.172580 6.222816 7.623948 6.186004 5.654205 8.513154 7.253830 8.353048 6.489856 0.000000 2.965723 2.865003 2.080425 3.967543 4.118091 4.237321 7.354161 1.092705 5.171464 6.239923 2.174034 5.506110 7.597155 5.877272 5.492234 8.480310 6.982603 8.215595 6.450553 1.777438 0.000000 3.117561 2.711237 4.193957 2.097434 2.993867 4.150471 4.860204 5.200503 1.092411 6.167937 5.319030 2.167655 7.139280 6.737314 4.810483 8.425522 8.083561 8.845062 4.644847 6.111966 5.340295 0.000000 4.478704 3.395751 4.453457 2.037480 3.533545 4.898772 4.865955 5.524971 1.090552 6.894606 5.400925 2.177164 7.727116 7.659621 5.428546 9.094052 9.031498 9.679263 4.938540 6.308314 5.987182 1.774412 0.000000 4.739369 4.338123 3.395440 4.600304 5.781817 6.309509 8.917674 2.146078 5.747691 8.457481 1.093722 5.597246 9.748050 8.263477 7.524685 10.723361 9.394553 10.567908 8.209948 2.498828 2.529442 6.319085 6.446457 0.000000 3.476320 3.108455 2.780740 3.115243 4.702245 5.482233 7.855331 2.163750 4.082579 7.812165 1.092180 3.854425 9.100347 7.788415 6.701557 10.195130 9.042695 10.173072 7.232602 3.078809 2.501273 4.653974 4.867792 1.770308 0.000000 4.716819 3.656651 2.689082 3.474088 4.901197 5.689763 7.755312 2.159654 4.701567 7.899986 1.091767 4.755822 9.081699 7.998655 6.787195 10.188210 9.234322 10.259793 7.208180 2.527818 3.077360 5.453254 5.175975 1.776206 1.774869 0.000000 3.306348 3.465168 4.529899 2.716500 4.677505 5.780957 7.201547 4.884895 2.153251 8.058951 4.375533 1.091573 9.208037 8.337294 6.761069 10.434617 9.672440 10.646277 6.870391 5.935718 4.963187 2.494116 3.075924 5.137714 3.379649 4.638182 0.000000 4.687771 4.529558 5.702132 3.377968 5.297200 6.538566 7.093146 6.320416 2.147877 8.663975 5.809455 1.093821 9.639821 9.180681 7.282907 10.938827 10.532605 11.346338 7.042196 7.307650 6.538094 2.518871 2.515074 6.645480 4.902470 5.823415 1.775296 0.000000 4.603252 4.013731 4.753264 2.658935 5.041793 6.341530 7.221322 5.202774 2.155402 8.634825 4.438661 1.092282 9.681255 9.102208 7.220970 10.991419 10.481399 11.355792 7.084394 6.112263 5.629251 3.071586 2.523377 5.255608 3.629628 4.271749 1.777860 1.774279 0.000000 7.235320 6.384647 6.740323 7.118210 4.784902 3.985358 2.885840 7.986996 7.539919 2.158480 9.200447 9.018824 1.083736 3.407192 2.710906 2.147023 3.870256 3.393059 2.516352 8.034326 8.092081 7.045875 7.448652 10.097886 9.355560 9.257265 9.255860 9.498096 9.578925 0.000000 4.576619 4.532490 4.651864 6.002561 3.858058 2.505462 5.273496 5.315142 6.795194 2.153761 6.750507 7.906837 3.400844 1.082355 2.702787 3.874274 2.150683 3.400902 4.129866 5.404933 4.923588 6.288962 7.309776 7.373297 6.930564 7.260284 7.637479 8.638498 8.497885 4.299319 0.000000 8.885241 8.316297 8.522096 9.286857 6.857156 5.762291 5.343792 9.572931 9.787710 3.400903 10.939469 11.220125 2.146103 3.875598 4.641492 1.083647 3.398344 2.152373 4.895957 9.483647 9.518855 9.223433 9.806520 11.717393 11.176188 11.109651 11.327295 11.726817 11.818725 2.464736 4.957903 0.000000 6.903009 7.002745 6.994628 8.469034 6.251521 4.862909 6.933315 7.496804 9.233277 3.398648 8.984608 10.355122 3.870392 2.141476 4.640001 3.396152 1.083869 2.154868 5.892902 7.395415 7.033491 8.665970 9.707969 9.478028 9.249657 9.516825 10.056288 11.049728 10.968486 4.954112 2.473234 4.295133 0.000000 8.761685 8.571265 8.633060 9.847706 7.433409 6.098617 6.967104 9.381304 10.498846 3.880886 10.858670 11.793835 3.396429 3.397570 5.359212 2.151194 2.155356 1.083979 6.186247 9.228021 9.097042 9.899938 10.760060 11.464477 11.141805 11.228155 11.674302 12.398993 12.418990 4.287737 4.295224 2.482160 2.482827 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9683,-.834,1.8385;-1.7852,-.1538,.0384;-1.7895,-1.1919,-1.1712;-2.8247,.9538,-.4513;-.3936,.6964,-.294;.7731,-.0245,-.0493;1.6988,3.1716,-.995;-2.5085,-2.4587,-1.1374;-3.2081,2.0847,.3907;3.1617,.0957,-.0293;-4.0027,-2.2578,-1.3079;-4.6292,1.891,.878;4.3161,.8123,-.3694;3.2846,-1.192,.5175;1.8253,.69,-.244;5.5746,.249,-.1711;4.5422,-1.7461,.7117;5.6915,-1.0293,.3677;1.7341,2.0673,-.6633;-2.0779,-3.0211,-1.9654;-2.2722,-2.967,-.1995;-2.5083,2.1744,1.2247;-3.1051,2.9617,-.2492;-4.4966,-3.2314,-1.3742;-4.4246,-1.7192,-.4566;-4.2146,-1.6945,-2.2188;-4.6941,1.0097,1.5188;-4.9461,2.7658,1.4531;-5.3096,1.7667,.0326;4.234,1.8085,-.7881;2.393,-1.7421,.7894;6.4611,.8121,-.4382;4.6294,-2.7392,1.137;6.6711,-1.4664,.5236; 0.5736755 0.1587095 0.1404943 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= 524 RedAO= T EigKep= 1.60D-06 NBF= 524 NBsUse= 523 1.00D-06 EigRej= 9.24D-07 NBFU= 523 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= 534 534 534 534 534 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.32976624206 -1541.32976624219 -0.000000000127 -1541.32976624 2 1.537005748257e+03 -7.015507449544e+03 2.243928190706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246124098 LenY= 4245828706 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 3.5976 344.63 0.0028 0.000 77 79 -0.14984 78 79 0.68565 -1541.19755852 2 Singlet-A 3.6977 335.30 0.0396 0.000 76 79 0.16369 77 79 0.67438 78 79 0.12823 3 Singlet-A 4.1962 295.47 0.0792 0.000 75 79 0.50477 76 79 0.46662 4 Singlet-A 4.2992 288.39 0.2766 0.000 75 79 -0.46072 76 79 0.48393 76 80 -0.13796 77 79 -0.10874 5 Singlet-A 4.8600 255.11 0.0020 0.000 73 79 0.48544 74 79 0.50398 6 Singlet-A 5.4565 227.22 0.0853 0.000 75 79 0.12611 75 81 0.25060 76 80 -0.21798 77 80 0.34125 78 80 0.49662 7 Singlet-A 5.5390 223.84 0.0038 0.000 76 80 -0.10702 77 80 0.50945 78 80 -0.46395 8 Singlet-A 5.5492 223.43 0.0680 0.000 72 79 -0.18011 73 79 0.46569 74 79 -0.44255 76 81 -0.12300 77 81 0.10201 9 Singlet-A 5.6758 218.44 0.0009 0.000 72 79 -0.35774 75 81 -0.19633 76 80 0.40945 76 81 0.10782 77 80 0.28187 77 81 -0.14720 78 80 0.14780 78 81 -0.13909 10 Singlet-A 5.7085 217.19 0.0868 0.000 72 79 0.53592 75 81 -0.14912 76 80 0.32625 77 80 0.16470 PT19486.800S Thu Feb 1 12:04:02 2024 -88.81591 -77.21284 -19.20622 -19.16888 -19.16701 -14.40874 -14.33990 -10.27688 -10.24608 -10.24460 -10.23324 -10.21841 -10.20115 -10.19829 -10.19772 -10.19641 -10.19607 -10.17634 -10.17341 -7.90387 -6.69336 -5.86831 -5.86049 -5.86032 -4.85579 -4.85517 -4.85355 -1.14136 -1.08518 -1.05373 -0.94413 -0.91809 -0.87791 -0.79840 -0.78132 -0.77341 -0.77176 -0.73954 -0.70302 -0.67190 -0.64410 -0.64311 -0.62045 -0.60186 -0.55861 -0.55082 -0.53611 -0.51077 -0.50112 -0.49359 -0.48741 -0.47383 -0.46799 -0.45889 -0.45433 -0.44617 -0.44027 -0.43045 -0.41346 -0.40668 -0.39834 -0.39436 -0.39246 -0.38463 -0.37947 -0.37866 -0.37101 -0.36165 -0.35481 -0.34521 -0.33817 -0.32921 -0.32362 -0.32273 -0.27919 -0.26742 -0.25573 -0.25412 -0.09759 -0.03502 -0.02113 -0.00527 -0.00097 0.00286 0.00994 0.01418 0.01807 0.02214 0.02621 0.02839 0.03225 0.03449 0.03705 0.04334 0.04903 0.04940 0.05227 0.05746 0.05843 0.06581 0.07020 0.07230 0.07427 0.07781 0.07877 0.08130 0.08334 0.08554 0.09026 0.09389 0.09591 0.09967 0.10305 0.10608 0.11107 0.11455 0.11899 0.12632 0.12897 0.13335 0.13655 0.13884 0.14350 0.14553 0.14786 0.15097 0.15438 0.15493 0.16044 0.16251 0.16502 0.17345 0.17514 0.18040 0.18091 0.18238 0.18938 0.19052 0.19386 0.19902 0.20293 0.20483 0.20686 0.21133 0.21551 0.21920 0.22576 0.22759 0.23025 0.23421 0.23929 0.24016 0.24364 0.24891 0.25178 0.25316 0.25747 0.25923 0.26501 0.26823 0.27052 0.27121 0.27288 0.27968 0.28273 0.29070 0.29289 0.29746 0.30106 0.30445 0.30705 0.31430 0.31610 0.31872 0.32346 0.32551 0.33008 0.33514 0.33995 0.34938 0.35245 0.35984 0.36331 0.36951 0.37171 0.38704 0.39100 0.39480 0.39826 0.41108 0.42115 0.42513 0.44120 0.44698 0.45289 0.45776 0.47031 0.47717 0.48441 0.49308 0.50903 0.51482 0.51857 0.52594 0.52903 0.53441 0.53522 0.54443 0.55249 0.55546 0.56768 0.56921 0.57376 0.58069 0.58652 0.59334 0.60409 0.61148 0.61343 0.62375 0.63323 0.63490 0.63933 0.64932 0.65404 0.66705 0.67353 0.67676 0.67978 0.69083 0.69227 0.69485 0.70138 0.70492 0.70892 0.71780 0.72211 0.72779 0.73103 0.73476 0.74625 0.75634 0.76511 0.77281 0.77825 0.79666 0.81242 0.81712 0.82248 0.82600 0.84710 0.85346 0.85790 0.86491 0.87117 0.87640 0.88748 0.89456 0.89767 0.90645 0.92054 0.92694 0.93177 0.93751 0.94782 0.95836 0.96302 0.96967 0.97639 0.98945 0.99108 0.99822 1.01077 1.01370 1.02409 1.03345 1.04683 1.05554 1.06398 1.06857 1.07188 1.08383 1.08944 1.09681 1.10905 1.11910 1.12793 1.14746 1.16610 1.18200 1.19957 1.21267 1.22573 1.23455 1.25123 1.25491 1.26822 1.28541 1.29965 1.30916 1.31862 1.33798 1.38101 1.42087 1.42670 1.44739 1.45113 1.45885 1.46248 1.47600 1.48318 1.50247 1.50665 1.50853 1.51559 1.52477 1.53515 1.54633 1.55079 1.55341 1.55789 1.56392 1.56918 1.58240 1.58760 1.60413 1.62716 1.63174 1.64077 1.64131 1.64622 1.65444 1.66548 1.66907 1.67116 1.68886 1.69550 1.70945 1.71762 1.73517 1.74925 1.75039 1.76114 1.76277 1.78707 1.80225 1.81084 1.81314 1.81837 1.83801 1.83949 1.84883 1.85796 1.88951 1.89915 1.90671 1.91071 1.91255 1.92720 1.93462 1.93754 1.95108 1.96018 1.96773 1.97333 1.99792 2.01924 2.02136 2.05093 2.05624 2.06015 2.06588 2.08267 2.08460 2.09394 2.10508 2.14884 2.15983 2.17250 2.18895 2.26473 2.27029 2.28261 2.30043 2.30412 2.31565 2.32103 2.35523 2.38137 2.40061 2.40621 2.42659 2.44208 2.44775 2.45000 2.47596 2.48299 2.48904 2.49259 2.55928 2.56865 2.57480 2.57951 2.59528 2.60971 2.62393 2.63285 2.63724 2.64182 2.64476 2.65016 2.65530 2.68409 2.69834 2.70132 2.70540 2.72209 2.73829 2.74714 2.75969 2.77401 2.78276 2.78922 2.79185 2.79437 2.81433 2.83059 2.83709 2.84146 2.84997 2.85702 2.86722 2.88157 2.88393 2.89878 2.90887 2.91727 2.92478 2.96502 2.99984 3.01166 3.02417 3.03141 3.04539 3.06916 3.08709 3.09706 3.12322 3.15209 3.16059 3.19996 3.25059 3.26674 3.26863 3.29569 3.33765 3.36363 3.38679 3.44095 3.47601 3.51842 3.55828 3.62505 3.65850 3.77977 3.79558 3.79894 3.80533 3.81067 3.81735 3.82671 3.88638 3.96727 3.97354 3.98278 3.98600 4.01598 4.05792 4.12360 4.14956 4.20803 4.21672 4.26984 4.38411 4.60478 4.73088 4.82920 5.00918 5.06546 5.08395 5.10154 5.12160 5.18240 5.44096 5.50275 5.68259 7.25842 7.99049 13.98879 14.00015 14.03848 17.37813 17.39957 17.49353 23.60198 23.83090 23.83679 23.84025 23.93054 23.93966 23.95990 23.96586 24.04446 24.08573 24.17585 24.40939 35.55404 35.87850 49.88647 49.89830 49.92032 163.38527 189.19017 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 S P O O O N N C C 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 -0.072907 -0.246767 -0.056182 0.044377 0.416419 -0.376072 -0.175339 -0.193909 -0.180600 1.292936 -0.458522 -0.479745 -0.660179 0.222080 0.643370 -0.528002 -0.558901 -0.076007 -0.970211 0.164510 0.190401 0.203827 0.181125 0.145318 0.180551 0.159429 0.174297 0.147998 0.151195 0.155029 0.157468 0.134745 0.134524 0.133745 -0.00000 0.1535 -2.4508 -0.2979 2.4736 -98.5774 -125.4485 -133.7585 -6.7063 4.1253 6.8410 20.6841 -6.1871 -14.4970 -6.7063 4.1253 6.8410 42.4205 -59.0775 -14.8116 -49.9979 -7.4819 -6.5847 -19.1827 -5.2350 9.4214 -24.5155 -7176.8808 -1977.3440 -771.3891 -97.0574 39.0698 -105.6174 82.6704 25.1765 21.4618 -1515.9934 -1547.6665 -444.6167 -7.1935 64.0889 -5.0194 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-02-01T00:00:00.000 0 Electronic spectrum Phoxim CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.3297662 RMSD=2.524e-09 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.9297414338 0.2141167266 2.1597984056 0 -1.8796684382 -0.0925171531 0.2518666248 0 -1.9754395983 -1.5920023831 -0.2803148034 0 -2.9509106178 0.6666309828 -0.6554237096 0 -0.5152415173 0.428138131 -0.5462633002 0 0.665269858 -0.1213385037 -0.0510586352 0 1.5232575842 2.1506742382 -2.5143464223 0 -2.6919501726 -2.6477553633 0.4230806707 0 -3.2689728794 2.0796664684 -0.4628786042 0 3.0489725217 -0.0982825027 -0.2453923262 0 -4.1943480926 -2.5006166928 0.2709233956 0 -4.6503267718 2.2067840372 0.1456394484 0 4.1760162058 0.311609181 -0.9688267117 0 3.2100361222 -0.9506693313 0.8590838141 0 1.7011826637 0.3625756139 -0.6410352049 0 5.4448944114 -0.1274205096 -0.597863331 0 4.4777165109 -1.3837423717 1.2219547774 0 5.5994008325 -0.9753596807 0.4953835524 0 1.581325217 1.3545361005 -1.6816060079 0 -2.3248027329 -3.5621006124 -0.0423766317 0 -2.3874200894 -2.6343099318 1.4724070877 0 -2.5091070402 2.5433820184 0.1703142762 0 -3.2123542807 2.5207685609 -1.458633562 0 -4.6933370458 -3.3599291277 0.7278922029 0 -4.551077959 -1.5957982471 0.7678191626 0 -4.4723826306 -2.453934014 -0.7838151627 0 -4.6688751693 1.7610208984 1.1418737362 0 -4.9222911195 3.2629044469 0.2298411591 0 -5.3917852961 1.7067298779 -0.4814684771 0 4.0646575326 0.9726505259 -1.820359655 0 2.3401512312 -1.2597355559 1.4241239804 0 6.3099821215 0.1955337221 -1.1649749395 0 4.5946781771 -2.0390324338 2.0773413277 0 6.5871797316 -1.3151982437 0.7848886899 Gaussian 16 1-Feb-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C12H15N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9297,.2141,2.1598;-1.8797,-.0925,.2519;-1.9754,-1.592,-.2803;-2.9509,.6666,-.6554;-.5152,.4281,-.5463;.6653,-.1213,-.0511;1.5233,2.1507,-2.5143;-2.6919,-2.6478,.4231;-3.269,2.0797,-.4629;3.049,-.0983,-.2454;-4.1943,-2.5006,.2709;-4.6503,2.2068,.1456;4.176,.3116,-.9688;3.21,-.9507,.8591;1.7012,.3626,-.641;5.4449,-.1274,-.5979;4.4777,-1.3837,1.222;5.5994,-.9754,.4954;1.5813,1.3545,-1.6816;-2.3248,-3.5621,-.0424;-2.3874,-2.6343,1.4724;-2.5091,2.5434,.1703;-3.2124,2.5208,-1.4586;-4.6933,-3.3599,.7279;-4.5511,-1.5958,.7678;-4.4724,-2.4539,-.7838;-4.6689,1.761,1.1419;-4.9223,3.2629,.2298;-5.3918,1.7067,-.4815;4.0647,.9727,-1.8204;2.3402,-1.2597,1.4241;6.31,.1955,-1.165;4.5947,-2.039,2.0773;6.5872,-1.3152,.7849; oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phoxim/gaussian/gas/CONF99/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Phoxim CONF99 gas 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 32 31 16 16 16 14 14 12 12 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 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 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 0 1 0 0 0 2 2 0 0 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 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1006 A 892 A 892 1295 1006 78 78 1693.2758625739 34 34 34 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 -0.0321182344 0.000000 1.933064 0.000000 3.036167 1.594003 0.000000 3.028701 1.595945 2.488710 0.000000 3.060945 1.664258 2.506766 2.449751 0.000000 3.425566 2.563066 3.031296 3.750055 1.393111 0.000000 6.125446 4.925825 5.589222 5.067165 3.316016 3.459187 0.000000 3.433287 2.686700 1.456972 3.495052 3.890862 4.228299 7.030034 0.000000 3.486008 2.675707 3.897141 1.461132 3.212092 4.526840 5.213352 4.844213 0.000000 5.538062 4.953665 5.241864 6.062328 3.615420 2.391722 3.540306 6.317029 6.686344 0.000000 4.008250 3.340217 2.460284 3.526431 4.772968 5.420380 7.879292 1.517235 4.730093 7.648757 0.000000 3.927995 3.602030 4.665537 2.429360 4.554255 5.806411 6.722486 5.242019 1.514791 8.046456 4.731092 0.000000 6.861347 6.190697 6.475971 7.142643 4.711692 3.654461 3.578815 7.606853 7.668760 1.400570 8.916759 9.096046 0.000000 5.428250 5.197137 5.347775 6.547263 4.213526 2.827010 4.882989 6.156593 7.273794 1.404412 7.587699 8.500813 2.422338 0.000000 4.588063 3.718451 4.179479 4.662041 2.219418 1.286608 2.595814 5.430843 5.261424 1.478330 6.617161 6.660453 2.496967 2.500322 0.000000 7.880774 7.373770 7.570152 8.433467 5.986195 4.810805 4.923602 8.579199 8.990047 2.421885 9.965031 10.388205 1.392987 2.791957 3.775889 0.000000 6.669949 6.559320 6.628983 7.931777 5.598137 4.212953 5.931347 7.323937 8.651304 2.418021 8.795259 9.867700 2.786533 1.387891 3.772201 2.413611 0.000000 7.802122 7.534931 7.639382 8.782273 6.359535 5.037221 5.953613 8.458643 9.428653 2.796909 9.914349 10.738029 2.413757 2.417013 4.275234 1.392143 1.397447 0.000000 5.327714 4.220279 4.826622 4.697598 2.557891 2.382446 1.153544 6.221650 5.053365 2.515428 7.213389 6.549705 2.885857 3.797601 1.442615 4.277600 4.931320 5.129584 0.000000 4.389244 3.510375 2.014933 4.318566 4.410263 4.558449 7.318060 1.089713 5.735662 6.396617 2.172580 6.222816 7.623948 6.186004 5.654205 8.513154 7.253830 8.353048 6.489856 0.000000 2.965723 2.865003 2.080425 3.967543 4.118091 4.237321 7.354161 1.092705 5.171464 6.239923 2.174034 5.506110 7.597155 5.877272 5.492234 8.480310 6.982603 8.215595 6.450553 1.777438 0.000000 3.117561 2.711237 4.193957 2.097434 2.993867 4.150471 4.860204 5.200503 1.092411 6.167937 5.319030 2.167655 7.139280 6.737314 4.810483 8.425522 8.083561 8.845062 4.644847 6.111966 5.340295 0.000000 4.478704 3.395751 4.453457 2.037480 3.533545 4.898772 4.865955 5.524971 1.090552 6.894606 5.400925 2.177164 7.727116 7.659621 5.428546 9.094052 9.031498 9.679263 4.938540 6.308314 5.987182 1.774412 0.000000 4.739369 4.338123 3.395440 4.600304 5.781817 6.309509 8.917674 2.146078 5.747691 8.457481 1.093722 5.597246 9.748050 8.263477 7.524685 10.723361 9.394553 10.567908 8.209948 2.498828 2.529442 6.319085 6.446457 0.000000 3.476320 3.108455 2.780740 3.115243 4.702245 5.482233 7.855331 2.163750 4.082579 7.812165 1.092180 3.854425 9.100347 7.788415 6.701557 10.195130 9.042695 10.173072 7.232602 3.078809 2.501273 4.653974 4.867792 1.770308 0.000000 4.716819 3.656651 2.689082 3.474088 4.901197 5.689763 7.755312 2.159654 4.701567 7.899986 1.091767 4.755822 9.081699 7.998655 6.787195 10.188210 9.234322 10.259793 7.208180 2.527818 3.077360 5.453254 5.175975 1.776206 1.774869 0.000000 3.306348 3.465168 4.529899 2.716500 4.677505 5.780957 7.201547 4.884895 2.153251 8.058951 4.375533 1.091573 9.208037 8.337294 6.761069 10.434617 9.672440 10.646277 6.870391 5.935718 4.963187 2.494116 3.075924 5.137714 3.379649 4.638182 0.000000 4.687771 4.529558 5.702132 3.377968 5.297200 6.538566 7.093146 6.320416 2.147877 8.663975 5.809455 1.093821 9.639821 9.180681 7.282907 10.938827 10.532605 11.346338 7.042196 7.307650 6.538094 2.518871 2.515074 6.645480 4.902470 5.823415 1.775296 0.000000 4.603252 4.013731 4.753264 2.658935 5.041793 6.341530 7.221322 5.202774 2.155402 8.634825 4.438661 1.092282 9.681255 9.102208 7.220970 10.991419 10.481399 11.355792 7.084394 6.112263 5.629251 3.071586 2.523377 5.255608 3.629628 4.271749 1.777860 1.774279 0.000000 7.235320 6.384647 6.740323 7.118210 4.784902 3.985358 2.885840 7.986996 7.539919 2.158480 9.200447 9.018824 1.083736 3.407192 2.710906 2.147023 3.870256 3.393059 2.516352 8.034326 8.092081 7.045875 7.448652 10.097886 9.355560 9.257265 9.255860 9.498096 9.578925 0.000000 4.576619 4.532490 4.651864 6.002561 3.858058 2.505462 5.273496 5.315142 6.795194 2.153761 6.750507 7.906837 3.400844 1.082355 2.702787 3.874274 2.150683 3.400902 4.129866 5.404933 4.923588 6.288962 7.309776 7.373297 6.930564 7.260284 7.637479 8.638498 8.497885 4.299319 0.000000 8.885241 8.316297 8.522096 9.286857 6.857156 5.762291 5.343792 9.572931 9.787710 3.400903 10.939469 11.220125 2.146103 3.875598 4.641492 1.083647 3.398344 2.152373 4.895957 9.483647 9.518855 9.223433 9.806520 11.717393 11.176188 11.109651 11.327295 11.726817 11.818725 2.464736 4.957903 0.000000 6.903009 7.002745 6.994628 8.469034 6.251521 4.862909 6.933315 7.496804 9.233277 3.398648 8.984608 10.355122 3.870392 2.141476 4.640001 3.396152 1.083869 2.154868 5.892902 7.395415 7.033491 8.665970 9.707969 9.478028 9.249657 9.516825 10.056288 11.049728 10.968486 4.954112 2.473234 4.295133 0.000000 8.761685 8.571265 8.633060 9.847706 7.433409 6.098617 6.967104 9.381304 10.498846 3.880886 10.858670 11.793835 3.396429 3.397570 5.359212 2.151194 2.155356 1.083979 6.186247 9.228021 9.097042 9.899938 10.760060 11.464477 11.141805 11.228155 11.674302 12.398993 12.418990 4.287737 4.295224 2.482160 2.482827 0.000000 C12H15N2O3PS 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 0 283.17876099999984 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;6;7;3;4;5;2;1;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9683,-.834,1.8385;-1.7852,-.1538,.0384;-1.7895,-1.1919,-1.1712;-2.8247,.9538,-.4513;-.3936,.6964,-.294;.7731,-.0245,-.0493;1.6988,3.1716,-.995;-2.5085,-2.4587,-1.1374;-3.2081,2.0847,.3907;3.1617,.0957,-.0293;-4.0027,-2.2578,-1.3079;-4.6292,1.891,.878;4.3161,.8123,-.3694;3.2846,-1.192,.5175;1.8253,.69,-.244;5.5746,.249,-.1711;4.5422,-1.7461,.7117;5.6915,-1.0293,.3677;1.7341,2.0673,-.6633;-2.0779,-3.0211,-1.9654;-2.2722,-2.967,-.1995;-2.5083,2.1744,1.2247;-3.1051,2.9617,-.2492;-4.4966,-3.2314,-1.3742;-4.4246,-1.7192,-.4566;-4.2146,-1.6945,-2.2188;-4.6941,1.0097,1.5188;-4.9461,2.7658,1.4531;-5.3096,1.7667,.0326;4.234,1.8085,-.7881;2.393,-1.7421,.7894;6.4611,.8121,-.4382;4.6294,-2.7392,1.137;6.6711,-1.4664,.5236; 0.5736755 0.1587095 0.1404943 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= 892 RedAO= T EigKep= 1.09D-06 NBF= 892 NBsUse= 891 1.00D-06 EigRej= 6.08D-07 NBFU= 891 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= 979 979 979 979 979 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1541.33396813250 -1541.42186347554 -0.087895343036 -1541.41832790720 0.003535568340 -1541.42407935134 -0.005751444140 -1541.42415761063 -0.000078259296 -1541.42420832158 -0.000050710946 -1541.42421030814 -0.000001986559 -1541.42421091094 -0.000000602804 -1541.42421095351 -0.000000042568 -1541.42421096726 -0.000000013747 -1541.42421096753 -0.000000000273 -1541.42421096765 -0.000000000117 -1541.42421097 12 1.536633004651e+03 -7.015837915917e+03 2.244536955959e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244675394 LenY= 4243662352 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. PT17519.100S Thu Feb 1 12:16:16 2024 -88.81199 -77.19743 -19.20435 -19.16767 -19.16569 -14.40717 -14.33747 -10.27429 -10.24342 -10.24212 -10.23159 -10.21700 -10.19962 -10.19681 -10.19628 -10.19494 -10.19467 -10.17447 -10.17169 -7.89941 -6.67411 -5.86287 -5.85666 -5.85652 -4.83712 -4.83627 -4.83449 -1.13446 -1.07874 -1.04822 -0.94006 -0.91387 -0.87551 -0.79439 -0.77898 -0.77126 -0.77006 -0.73175 -0.70021 -0.66804 -0.64169 -0.64078 -0.61872 -0.59820 -0.55615 -0.54783 -0.53274 -0.50865 -0.49920 -0.49172 -0.48579 -0.47206 -0.46647 -0.45734 -0.45246 -0.44464 -0.43853 -0.42857 -0.41249 -0.40605 -0.39752 -0.39333 -0.39154 -0.38316 -0.37796 -0.37733 -0.36957 -0.36013 -0.35355 -0.34382 -0.33724 -0.32845 -0.32221 -0.32131 -0.27901 -0.26655 -0.25431 -0.25279 -0.09697 -0.03547 -0.02118 -0.00509 -0.00152 0.00290 0.00905 0.01424 0.01688 0.02303 0.02526 0.02822 0.03100 0.03341 0.03635 0.04202 0.04839 0.04857 0.05103 0.05593 0.05763 0.06464 0.06894 0.07140 0.07318 0.07607 0.07629 0.07971 0.08226 0.08489 0.08944 0.09314 0.09395 0.09764 0.10143 0.10370 0.10899 0.11280 0.11627 0.12387 0.12600 0.12999 0.13360 0.13661 0.14164 0.14340 0.14484 0.14840 0.15018 0.15181 0.15416 0.15862 0.15926 0.16843 0.17027 0.17437 0.17535 0.17691 0.18330 0.18426 0.18787 0.19082 0.19575 0.19775 0.20054 0.20469 0.20733 0.21093 0.21710 0.21966 0.22098 0.22636 0.22973 0.23123 0.23521 0.23608 0.23992 0.24345 0.24692 0.25010 0.25435 0.25504 0.25801 0.26046 0.26315 0.26710 0.26845 0.27319 0.27677 0.27909 0.28517 0.28783 0.29110 0.29380 0.29549 0.29991 0.30367 0.30472 0.30791 0.31069 0.31577 0.32018 0.32462 0.32907 0.33002 0.33299 0.33811 0.34305 0.34583 0.34772 0.35054 0.35443 0.36035 0.36154 0.36625 0.36982 0.38060 0.38833 0.39067 0.39166 0.40128 0.41026 0.41081 0.41351 0.41598 0.42100 0.42563 0.43343 0.43543 0.43669 0.44243 0.45266 0.45490 0.45978 0.46556 0.46713 0.47198 0.47695 0.47953 0.48862 0.49499 0.49652 0.50191 0.50497 0.51029 0.51485 0.51644 0.52396 0.52538 0.53413 0.53526 0.54428 0.54545 0.54924 0.55537 0.55754 0.55820 0.56389 0.56910 0.57079 0.57421 0.57794 0.58168 0.58557 0.58986 0.59438 0.59937 0.60643 0.60812 0.61464 0.61610 0.61712 0.62078 0.62361 0.62726 0.63000 0.63885 0.64211 0.64715 0.65644 0.66092 0.66559 0.66749 0.67461 0.67547 0.68605 0.68942 0.69828 0.70152 0.70671 0.71123 0.71314 0.71571 0.71720 0.72486 0.72841 0.73719 0.74341 0.75155 0.75479 0.75733 0.75970 0.76753 0.77906 0.78604 0.79349 0.79680 0.79848 0.80229 0.80607 0.81441 0.82182 0.82369 0.82533 0.82890 0.83520 0.84021 0.84941 0.85419 0.86733 0.87343 0.88762 0.88844 0.89454 0.89901 0.90431 0.91096 0.91897 0.92076 0.92309 0.93235 0.93639 0.94549 0.95300 0.95453 0.96534 0.97058 0.97737 0.98849 0.99684 1.00439 1.00576 1.01235 1.01415 1.02749 1.03780 1.04790 1.05368 1.06152 1.06764 1.07129 1.07303 1.07947 1.08343 1.09072 1.09351 1.10301 1.10595 1.10975 1.11464 1.11892 1.13328 1.13582 1.14107 1.14304 1.14605 1.15044 1.15540 1.16193 1.16292 1.16955 1.17143 1.17531 1.17940 1.18073 1.18412 1.18906 1.19880 1.20079 1.20415 1.21349 1.21880 1.22012 1.22802 1.23414 1.24201 1.24529 1.25498 1.25690 1.26322 1.26502 1.26927 1.27394 1.27851 1.28112 1.28931 1.29326 1.29579 1.30216 1.30676 1.31318 1.31698 1.32574 1.32662 1.33074 1.33877 1.34563 1.35386 1.36343 1.36764 1.36874 1.37364 1.37542 1.38311 1.39207 1.39640 1.40092 1.40147 1.41004 1.41367 1.41984 1.42497 1.42990 1.43714 1.44034 1.44617 1.45905 1.46312 1.46535 1.46847 1.47530 1.48385 1.49385 1.49591 1.49786 1.50678 1.51424 1.52270 1.52533 1.53046 1.53749 1.54563 1.56172 1.57887 1.58316 1.59161 1.61005 1.62172 1.63164 1.63873 1.64667 1.65152 1.65395 1.66633 1.67190 1.68397 1.68754 1.69216 1.70512 1.71760 1.74333 1.74809 1.75388 1.77979 1.78953 1.79738 1.80070 1.80655 1.82093 1.83098 1.85539 1.86530 1.88345 1.89019 1.90105 1.90374 1.90727 1.91296 1.92553 1.93548 1.94628 1.95180 1.95939 1.96430 1.96817 1.98169 1.99141 2.00733 2.01326 2.02195 2.03420 2.04596 2.05038 2.06310 2.06965 2.08085 2.08738 2.09025 2.09790 2.10465 2.12403 2.13360 2.14327 2.16030 2.16566 2.18255 2.18521 2.19367 2.20715 2.21678 2.22936 2.24823 2.25107 2.28141 2.28985 2.29110 2.31620 2.33072 2.34176 2.35105 2.35804 2.36827 2.37635 2.38341 2.39878 2.43800 2.44013 2.46147 2.46638 2.47787 2.48405 2.49331 2.50446 2.51994 2.55742 2.58806 2.59380 2.62042 2.62950 2.65586 2.66300 2.66821 2.68031 2.68379 2.70682 2.70928 2.71332 2.74402 2.74508 2.75050 2.76555 2.78410 2.78999 2.79165 2.80784 2.81400 2.82020 2.83875 2.84837 2.85805 2.86358 2.86561 2.87121 2.87480 2.87971 2.89346 2.89833 2.90829 2.92322 2.93790 2.94480 2.94516 2.95839 2.96952 2.98044 2.98617 3.01353 3.01792 3.02493 3.03392 3.04509 3.05850 3.06178 3.06533 3.07319 3.09544 3.10865 3.11222 3.12188 3.12700 3.14380 3.15451 3.16786 3.17822 3.19228 3.19561 3.20108 3.20710 3.21136 3.21244 3.22629 3.23400 3.24586 3.25028 3.25671 3.26308 3.27593 3.28233 3.28549 3.31057 3.31558 3.32016 3.32831 3.33332 3.34204 3.35909 3.37317 3.37985 3.39055 3.39797 3.44462 3.45107 3.45985 3.47296 3.49335 3.51367 3.51955 3.52598 3.56019 3.56349 3.57089 3.58092 3.58313 3.59340 3.60045 3.60750 3.62026 3.63058 3.64202 3.64579 3.65297 3.66463 3.66965 3.68087 3.68537 3.69343 3.70895 3.71281 3.72123 3.74892 3.76217 3.78169 3.78466 3.80664 3.81341 3.82887 3.83170 3.84332 3.85339 3.86011 3.87451 3.89434 3.93613 3.93837 3.94405 4.00336 4.02247 4.04374 4.07107 4.07265 4.08164 4.09157 4.12676 4.13860 4.14786 4.15494 4.16341 4.17357 4.18799 4.20437 4.20729 4.22763 4.23357 4.23960 4.25501 4.26015 4.27986 4.28758 4.29197 4.29352 4.30273 4.31088 4.31784 4.32005 4.32299 4.32664 4.33096 4.33530 4.34455 4.35833 4.36942 4.37761 4.38558 4.40209 4.40909 4.41999 4.43585 4.43720 4.46131 4.46815 4.48515 4.49661 4.50619 4.50767 4.51563 4.53511 4.55024 4.56584 4.56986 4.58251 4.58606 4.60271 4.60842 4.61188 4.61961 4.65006 4.65425 4.66848 4.67806 4.68604 4.69588 4.71591 4.72834 4.73735 4.75854 4.76752 4.78937 4.80789 4.83442 4.86691 4.87356 4.90705 4.97571 5.01541 5.04981 5.09329 5.10955 5.13107 5.13879 5.16354 5.17788 5.18470 5.20746 5.22324 5.25732 5.26945 5.27498 5.31206 5.33709 5.36089 5.39585 5.40699 5.43363 5.44812 5.46432 5.47403 5.49940 5.51545 5.53650 5.55537 5.59669 5.64326 5.67963 5.69566 5.70394 5.73526 5.74142 5.75024 5.78333 5.80189 5.83249 5.84346 5.86198 5.88492 5.89310 5.92407 5.93431 5.94678 5.95726 5.96547 6.00987 6.08592 6.23661 6.31187 6.33718 6.35256 6.39895 6.41037 6.46380 6.65949 7.00283 7.01794 7.06491 7.07201 7.09858 7.12067 7.13053 7.15208 7.17459 7.18808 7.19533 7.20277 7.20366 7.20839 7.28662 7.29525 7.33675 7.33902 7.38245 7.39375 7.39728 7.41321 7.42985 7.43986 7.45370 7.45843 7.46596 7.51729 7.53477 7.58102 7.59242 7.61808 7.69736 7.70588 7.71329 7.84507 7.87532 7.87715 7.89999 7.90484 7.95203 7.95585 7.95654 7.95840 7.97170 8.02524 8.15024 8.17252 8.20078 8.22306 8.23602 8.25058 8.25553 8.27227 8.31472 8.32753 8.36663 8.37380 8.38798 8.46922 8.48307 8.79704 9.37540 10.19196 10.21147 10.26767 10.45417 10.58887 10.86591 10.90616 11.04527 11.16578 11.29389 14.24457 14.27085 14.32160 14.36384 14.38386 14.40338 14.40787 14.43650 14.45192 14.45864 14.53907 14.55225 14.69054 14.74186 14.82152 14.90832 14.91846 15.03427 17.52377 17.53531 17.78825 23.98256 24.21784 24.22671 24.47380 24.48567 24.92197 24.97913 25.20964 25.26552 25.36328 25.40444 25.78360 36.22038 37.02929 50.17046 50.17629 50.22142 164.36894 189.38210 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 S P O O O N N C C 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 -0.608769 0.939449 -0.572548 -0.437640 -0.152047 -0.749089 -1.072930 0.102917 0.213270 0.626531 -0.467565 -0.598836 -0.362059 0.132555 0.792955 -0.262696 -0.407654 -0.204490 0.700066 0.155774 0.184971 0.173427 0.159005 0.153277 0.175227 0.155049 0.178450 0.153006 0.156327 0.149783 0.178911 0.139712 0.139040 0.136620 -0.00000 0.1281 -2.4042 -0.4469 2.4487 -98.7185 -125.4930 -132.8440 -6.9243 4.4198 6.8142 20.3000 -6.4745 -13.8255 -6.9243 4.4198 6.8142 37.9553 -58.4712 -15.3457 -49.7521 -6.9780 -6.8094 -19.5700 -5.0825 9.3859 -23.1493 -7192.0454 -1981.7595 -770.0469 -96.4337 39.8976 -105.5426 81.4339 26.0914 21.8995 -1521.9831 -1541.9839 -444.9378 -6.6380 63.1651 -5.8130 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON17 APULGAR 2024-02-01T00:00:00.000 0 Single Point Phoxim CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1541.424211 RMSD=9.682e-09 Dipole=0.035726,-0.9101902,0.3137272 Quadrupole=15.4241083,-1.5529196,-13.8711887,-3.4740981,3.5748417,0.2488935 PG=C01 [X(C12H15N2O3P1S1)] 0 -1.9297414338 0.2141167266 2.1597984056 0 -1.8796684382 -0.0925171531 0.2518666248 0 -1.9754395983 -1.5920023831 -0.2803148034 0 -2.9509106178 0.6666309828 -0.6554237096 0 -0.5152415173 0.428138131 -0.5462633002 0 0.665269858 -0.1213385037 -0.0510586352 0 1.5232575842 2.1506742382 -2.5143464223 0 -2.6919501726 -2.6477553633 0.4230806707 0 -3.2689728794 2.0796664684 -0.4628786042 0 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2.0773413277 0 6.5871797316 -1.3151982437 0.7848886899