Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF130 gas EM64L-G16RevC.01 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 82 82 552 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C13H16NO4PS)] C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.1821609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.061,.4726,2.2099;-2.3997,-.3996,.5495;-1.1849,-1.321,-.0477;-2.7668,.5244,-.6976;-3.5374,-1.4997,.5886;1.6513,-.2402,-1.5544;.3817,-.7152,-1.5957;2.0447,-.0532,-.2904;3.3967,.4362,-.0662;.0223,-.8154,-.3528;1.0313,-.4026,.5446;-2.6876,1.9569,-.6885;-3.9303,-2.2771,-.557;3.8728,.5806,1.2369;4.2345,.7572,-1.1343;5.1591,1.0341,1.4675;5.5209,1.2122,-.8974;-1.2872,2.4472,-.9713;-5.093,-3.1486,-.1506;5.9882,1.3514,.4008;.9838,-.3805,1.6187;-3.3798,2.2797,-1.4655;-3.0469,2.3392,.2689;-4.2123,-1.6112,-1.3752;-3.0887,-2.8862,-.8921;3.2371,.3333,2.0772;3.8866,.6512,-2.1526;-.8955,2.0257,-1.8962;-1.2969,3.5332,-1.0691;-.6071,2.1961,-.157;-4.8195,-3.8221,.6606;-5.9464,-2.552,.169;-5.4048,-3.7552,-1.0009;5.516,1.139,2.4833;6.162,1.4575,-1.7335;6.9947,1.7045,.5815; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489514/Gau-3408623.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489514/" chk=opt-b3lyp-pople.chk #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 Isoxathion CONF130 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 35 36 32 31 16 16 16 16 14 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 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 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9059 1.6375 1.595 1.583 1.3439 1.4347 1.4392 1.3562 1.337 1.2976 1.4552 1.3588 1.3948 1.3949 1.4121 1.0753 1.5105 1.0895 1.0918 1.5088 1.092 1.0916 1.3833 1.0823 1.3848 1.0813 1.3878 1.0817 1.3867 1.0817 1.0893 1.0905 1.0903 1.0892 1.0892 1.09 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.3217 117.1913 115.1021 102.2134 98.6952 104.8605 122.5185 124.1126 123.4999 110.6847 104.9045 117.7794 108.9991 133.2146 119.7248 121.1619 119.1119 119.6927 127.4113 112.8443 102.5648 129.8981 127.5371 111.9679 104.8537 109.6923 111.0604 110.8316 108.2118 107.9371 109.729 109.5856 110.7981 110.7627 108.0234 120.4704 120.0809 119.4481 120.1689 120.3458 119.4852 120.1551 119.6784 120.1665 120.4037 119.5247 120.0715 111.5151 109.3814 111.3311 108.2045 108.7072 107.5721 111.3668 111.4937 109.3736 108.4725 107.9802 108.0329 119.6898 120.1364 120.1737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 -60.4853 68.4696 175.8407 8.4142 -119.9931 137.4467 -179.3409 -54.7997 50.389 -109.5436 73.2697 83.3612 -156.1172 -40.1191 -176.4795 -55.6437 62.8123 -0.2447 179.076 -0.0888 -177.0894 0.4861 -176.7264 2.8348 2.19 -178.2488 0.3531 -179.6788 -178.633 1.3352 179.4719 -0.2497 -0.0983 -179.8199 -179.5362 0.334 0.0276 179.8978 176.8135 -3.1557 -0.5347 179.4961 53.8417 173.4892 -67.7628 -63.0006 56.6469 175.3948 176.6783 -63.6742 55.0738 -60.255 61.0588 -179.5258 179.5793 -59.1069 60.3085 59.7143 -178.972 -59.5565 0.0732 -179.8491 179.7965 -0.1258 0.0685 179.9578 -179.8029 0.0865 0.0234 -179.9002 179.9453 0.0218 -0.0942 179.8293 -179.9829 -0.0594 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 572 A 552 A 876 572 1878.4010571498 36 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= 552 RedAO= T EigKep= 1.18D-06 NBF= 552 NBsUse= 550 1.00D-06 EigRej= 9.87D-07 NBFU= 550 Berny optimization. local minimum Step number 19 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00174 0.00569 0.00653 0.00903 0.01164 0.01838 0.01918 0.02113 0.02166 0.02200 0.02218 0.02233 0.02257 0.02260 0.02270 0.02277 0.02285 0.02335 0.02411 0.03418 0.03607 0.04663 0.05142 0.05405 0.05518 0.05697 0.05772 0.05903 0.05904 0.05950 0.11262 0.11801 0.12921 0.13524 0.13898 0.14580 0.15647 0.15919 0.15976 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16007 0.16024 0.16134 0.16593 0.19987 0.20627 0.21808 0.22000 0.22018 0.22177 0.23166 0.23766 0.24444 0.24804 0.25055 0.25093 0.27090 0.27968 0.30805 0.31533 0.32684 0.34602 0.34657 0.34737 0.34814 0.34853 0.34869 0.34903 0.34919 0.34970 0.35163 0.35737 0.35778 0.35787 0.35804 0.35910 0.36054 0.36768 0.38017 0.39392 0.42407 0.43181 0.43260 0.44146 0.45728 0.46905 0.47436 0.47956 0.48022 0.49519 0.52051 0.52685 0.54495 0.56606 0.61061 0.73765 -3.28669858e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.64361 3.13102 3.03400 3.00099 2.56729 2.75432 2.76644 2.63646 2.56336 2.47476 2.75674 2.58148 2.65136 2.65078 2.67959 2.03115 2.86588 2.06011 2.06427 2.85833 2.06424 2.06357 2.62651 2.04774 2.62891 2.04580 2.63708 2.04823 2.63509 2.04833 2.06239 2.06717 2.06350 2.06310 2.06323 2.06658 2.04833 2.02863 2.04837 2.02387 1.78474 1.71886 1.81331 2.13902 2.19212 2.14250 1.92031 1.82037 2.05259 1.90311 2.32749 2.09570 2.10677 2.08071 2.07960 2.22475 1.97852 1.80243 2.26441 2.21627 1.94954 1.80929 1.89617 1.94876 1.95052 1.90362 1.86892 1.88759 1.88691 1.95712 1.95707 1.90345 2.10011 2.09412 2.08895 2.09729 2.08574 2.10015 2.09790 2.08885 2.09644 2.10023 2.08746 2.09550 1.93292 1.90816 1.93687 1.90099 1.89654 1.88746 1.93129 1.93261 1.91156 1.89639 1.89533 1.89589 2.09014 2.09596 2.09709 -1.08108 1.17309 3.02859 0.25446 -1.98732 2.51425 3.12793 -0.97837 0.85342 -1.95229 1.21767 1.42495 -2.75747 -0.73455 -3.11983 -1.00738 1.05134 -0.00680 -3.13284 0.00645 -3.11231 0.00476 3.10726 -0.03306 -0.03134 3.11153 -0.00332 -3.13260 3.13546 0.00618 -3.14018 -0.00168 0.00016 3.13866 3.14052 -0.00260 0.00019 3.14026 3.11355 -0.03989 -0.00106 3.12868 0.93066 3.02541 -1.17731 -1.08638 1.00836 3.08882 3.05919 -1.12925 0.95121 -1.05101 1.05286 -3.13991 -3.11884 -1.01497 1.07545 1.01596 3.11983 -1.07293 -0.00053 3.14079 -3.13903 0.00228 -0.00017 3.14063 -3.14023 0.00057 0.00054 -3.14119 -3.14077 0.00068 -0.00020 3.14154 -3.14099 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00007 0.00005 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 -0.00000 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 3.64363 3.13101 3.03400 3.00098 2.56731 2.75434 2.76644 2.63645 2.56340 2.47473 2.75672 2.58147 2.65135 2.65078 2.67958 2.03115 2.86587 2.06011 2.06427 2.85833 2.06423 2.06356 2.62651 2.04774 2.62890 2.04580 2.63707 2.04823 2.63509 2.04833 2.06239 2.06716 2.06350 2.06310 2.06322 2.06657 2.04832 2.02862 2.04837 2.02386 1.78474 1.71887 1.81333 2.13895 2.19208 2.14249 1.92030 1.82039 2.05257 1.90310 2.32752 2.09569 2.10679 2.08071 2.07962 2.22473 1.97852 1.80244 2.26440 2.21627 1.94956 1.80928 1.89618 1.94875 1.95052 1.90362 1.86892 1.88761 1.88690 1.95711 1.95707 1.90345 2.10011 2.09412 2.08895 2.09729 2.08574 2.10015 2.09789 2.08886 2.09643 2.10023 2.08746 2.09550 1.93293 1.90815 1.93687 1.90098 1.89655 1.88745 1.93129 1.93261 1.91157 1.89639 1.89532 1.89589 2.09014 2.09596 2.09709 -1.08119 1.17297 3.02849 0.25431 -1.98744 2.51410 3.12802 -0.97828 0.85351 -1.95209 1.21786 1.42494 -2.75750 -0.73458 -3.11945 -1.00700 1.05173 -0.00680 -3.13286 0.00645 -3.11231 0.00477 3.10690 -0.03343 -0.03172 3.11114 -0.00332 -3.13261 3.13549 0.00620 -3.14020 -0.00172 0.00015 3.13863 3.14053 -0.00259 0.00019 3.14026 3.11355 -0.03988 -0.00107 3.12869 0.93073 3.02548 -1.17726 -1.08630 1.00844 3.08889 3.05928 -1.12917 0.95128 -1.05096 1.05291 -3.13985 -3.11881 -1.01494 1.07549 1.01600 3.11987 -1.07289 -0.00052 3.14079 -3.13901 0.00229 -0.00017 3.14063 -3.14022 0.00058 0.00054 -3.14120 -3.14076 0.00068 -0.00020 3.14154 -3.14099 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001327 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.409948e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9281 1.6569 1.6055 1.5881 1.3586 1.4575 1.4639 1.3952 1.3565 1.3096 1.4588 1.3661 1.403 1.4027 1.418 1.0748 1.5166 1.0902 1.0924 1.5126 1.0923 1.092 1.3899 1.0836 1.3912 1.0826 1.3955 1.0839 1.3944 1.0839 1.0914 1.0939 1.092 1.0917 1.0918 1.0936 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.2321 117.363 115.9594 102.2582 98.4832 103.895 122.5566 125.599 122.7561 110.0258 104.2997 117.6045 109.0402 133.3551 120.0748 120.7092 119.216 119.1526 127.4691 113.361 103.2718 129.7411 126.9831 111.7006 103.6648 108.6428 111.656 111.7567 109.0693 107.0813 108.1509 108.1122 112.1346 112.1317 109.0597 120.3272 119.9844 119.6882 120.1661 119.5041 120.3297 120.2005 119.6826 120.1169 120.3342 119.6025 120.0633 110.7483 109.3295 110.9745 108.9185 108.6636 108.1434 110.6547 110.7303 109.5245 108.6553 108.5942 108.6267 119.7559 120.0894 120.1547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 -61.9414 67.2131 173.5252 14.5793 -113.8648 144.0562 179.2171 -56.0562 48.8972 -111.8578 69.7672 81.6438 -157.9912 -42.0869 -178.7532 -57.7189 60.2375 -0.3899 -179.4983 0.3696 -178.3222 0.2729 178.0328 -1.8943 -1.7956 178.2773 -0.1904 -179.485 179.6487 0.3541 -179.9191 -0.0964 0.0091 179.8318 179.9385 -0.1487 0.0108 179.9235 178.3934 -2.2857 -0.0607 179.2602 53.323 173.3431 -67.4552 -62.2452 57.7749 176.9766 175.2786 -64.7012 54.5005 -60.2185 60.3244 -179.9034 -178.6962 -58.1533 61.6189 58.2104 178.7532 -61.4745 -0.0302 179.954 -179.8534 0.1308 -0.0097 179.9449 -179.9217 0.0329 0.0312 -179.9771 -179.9529 0.0388 -0.0113 179.997 -179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0361152383 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.061,.4726,2.2099;-2.3997,-.3996,.5495;-1.1849,-1.321,-.0477;-2.7668,.5244,-.6976;-3.5374,-1.4997,.5886;1.6513,-.2402,-1.5544;.3817,-.7152,-1.5957;2.0447,-.0532,-.2904;3.3967,.4362,-.0662;.0223,-.8154,-.3528;1.0313,-.4026,.5446;-2.6876,1.9569,-.6886;-3.9303,-2.2771,-.557;3.8728,.5806,1.2369;4.2345,.7573,-1.1343;5.1591,1.0341,1.4675;5.5209,1.2122,-.8974;-1.2872,2.4472,-.9713;-5.093,-3.1486,-.1506;5.9882,1.3514,.4008;.9838,-.3805,1.6187;-3.3798,2.2797,-1.4655;-3.0469,2.3391,.2689;-4.2123,-1.6112,-1.3752;-3.0887,-2.8862,-.8921;3.2371,.3333,2.0772;3.8866,.6512,-2.1526;-.8955,2.0257,-1.8962;-1.2969,3.5332,-1.0691;-.6071,2.1961,-.157;-4.8195,-3.8221,.6606;-5.9464,-2.552,.169;-5.4048,-3.7552,-1.0009;5.516,1.139,2.4833;6.162,1.4575,-1.7335;6.9947,1.7045,.5815; 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5.744290 3.089049 4.423817 4.440859 5.451695 4.290039 6.951495 5.464044 0.000000 4.369204 3.522963 4.450153 2.015834 4.343243 5.574564 4.792909 5.914312 7.004878 4.696276 5.442215 1.090164 4.668774 7.687243 7.664693 8.856222 8.837445 2.169943 5.886617 9.381891 5.844864 0.000000 2.942073 2.878326 4.126121 2.082201 3.985539 5.585888 4.931354 5.507667 6.519551 4.397121 4.790480 1.092367 4.843125 6.902116 7.428419 8.070353 8.524194 2.172863 6.004029 8.815734 4.881140 1.777599 0.000000 4.689573 2.911075 3.362359 2.623872 2.081503 6.070300 4.707900 6.571946 8.013031 4.462503 5.739460 3.923933 1.092347 8.791042 8.808475 10.160320 10.176166 4.954905 2.173969 10.792312 6.137289 3.934394 4.453782 0.000000 4.706955 2.928207 2.574036 3.351425 2.080747 5.429246 4.058492 5.884373 7.337965 3.735040 5.019695 4.798881 1.091993 8.109820 8.162723 9.487347 9.533179 5.479783 2.173662 10.132341 5.423978 5.116689 5.341293 1.778966 0.000000 5.203096 5.841204 5.220054 6.495877 7.205275 4.039183 4.821586 2.695164 2.159256 4.222722 2.809880 6.459566 8.135214 1.083619 3.404568 2.144274 3.870320 5.525405 9.377736 3.394230 2.432277 7.479821 6.491410 8.447027 7.764770 0.000000 7.454958 6.969614 5.852971 6.859688 8.232675 2.455107 3.819624 2.698977 2.153006 4.511382 4.059801 6.807234 8.498716 3.400441 1.082591 3.872218 2.151364 5.481534 9.937403 3.398742 4.865070 7.433784 7.447874 8.471479 7.853981 4.298770 0.000000 4.644541 3.755675 3.746898 2.681120 5.014838 3.290280 2.914122 3.799860 4.777437 3.242512 3.813605 2.159569 5.304959 5.692038 5.236611 6.805846 6.431470 1.091370 6.787073 7.132029 4.530923 2.533853 3.076049 4.820405 5.235046 5.757644 4.925047 0.000000 4.690627 4.437647 4.909871 3.394260 5.802073 4.603073 4.468834 4.709447 5.388281 4.476117 4.651491 2.143548 6.374822 5.980434 5.913337 6.943506 6.886466 1.093898 7.767734 7.355264 5.071419 2.485842 2.532652 5.868386 6.528605 5.954066 5.830860 1.778158 0.000000 3.404213 3.252839 3.482768 2.792740 4.792842 3.417183 3.259425 3.240440 4.111089 2.932014 2.937676 2.162840 5.543576 4.642632 4.946179 5.793452 6.039154 1.091958 6.968341 6.409216 3.308843 3.076420 2.492868 5.321940 5.554262 4.469235 5.009888 1.773752 1.770002 0.000000 5.373241 4.177950 4.416074 4.971439 2.645698 7.686293 6.377531 7.882026 9.293319 5.745295 6.778616 6.358085 2.155161 9.820443 10.288605 11.200191 11.612424 7.354101 1.091747 12.031696 6.843853 6.654456 6.550059 3.076820 2.511929 9.263039 10.117356 7.363980 8.348434 7.358145 0.000000 5.359728 4.167569 4.917435 4.515943 2.647714 8.151749 6.809277 8.407762 9.835035 6.242733 7.327552 5.729979 2.156155 10.390063 10.808039 11.775629 12.145786 6.974462 1.091812 12.592461 7.421864 5.798907 5.852677 2.512982 3.077218 9.841934 10.603823 7.077490 7.845983 7.186518 1.773847 0.000000 6.332647 4.785040 4.976735 5.032822 3.351461 7.914228 6.527779 8.384573 9.839771 6.216441 7.460557 6.381499 2.142292 10.565248 10.668847 11.950602 12.042841 7.415351 1.093586 12.635006 7.744026 6.406586 6.770960 2.517362 2.516211 10.146256 10.328709 7.256573 8.362065 7.658781 1.774609 1.775023 0.000000 7.530427 8.261113 7.627831 8.778014 9.659597 5.791410 6.876197 4.622346 3.402596 6.526271 5.157114 8.541242 10.567627 2.144428 3.873508 1.083877 3.396870 7.411884 11.831916 2.154073 4.894508 9.499579 8.553143 10.832786 10.161317 2.463314 4.956091 7.605001 7.584897 6.424385 11.713335 12.300318 12.578875 0.000000 9.235138 9.100107 8.080935 9.057071 10.455099 4.829452 6.222579 4.629756 3.401420 6.723249 5.936384 8.812718 10.857684 3.870645 2.144759 3.396729 1.083931 7.384442 12.288043 2.152605 6.461875 9.469388 9.304645 10.859802 10.237737 4.954251 2.473293 7.002127 7.492881 6.816066 12.407495 12.925508 12.734864 4.294536 0.000000 9.272920 9.633000 8.797650 9.857962 11.056576 6.096080 7.427895 5.343015 3.884234 7.512187 6.355130 9.545103 11.738779 3.396340 3.398299 2.153822 2.153570 8.190650 13.108293 1.083927 6.479853 10.358975 9.775366 11.870765 11.214758 4.287770 4.294118 8.119822 8.247052 7.392367 13.098647 13.664455 13.717515 2.482761 2.481930 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8705,2.2117,-.936;2.3961,.4953,-.2321;1.4508,-.7946,-.6656;2.4687,.3433,1.3646;3.7965,-.0619,-.7323;-1.63,-1.6324,.6043;-.2462,-1.7923,.5254;-2.0278,-.6215,-.2081;-3.4511,-.3038,-.2444;.1361,-.8815,-.3344;-.9344,-.1017,-.8408;1.8961,1.271,2.332;4.3473,-1.3408,-.2803;-3.9144,.7586,-1.035;-4.3711,-1.0501,.5068;-5.2692,1.067,-1.0722;-5.7258,-.7365,.4648;.4139,1.0237,2.5367;5.6946,-1.505,-.9478;-6.1798,.3207,-.323;-.8682,.7076,-1.5451;2.4654,1.0784,3.2416;2.0938,2.2915,1.9966;4.4284,-1.3105,.8086;3.6486,-2.1306,-.5641;-3.2143,1.3451,-1.6182;-4.0189,-1.8718,1.1175;.2276,-.0212,2.7905;.0503,1.6568,3.3513;-.1516,1.2707,1.6358;5.5882,-1.5091,-2.0343;6.3672,-.6924,-.6658;6.143,-2.453,-.6377;-5.6155,1.8904,-1.6859;-6.4288,-1.3198,1.0483;-7.2359,.5625,-.3537; 0.6524959 0.1329799 0.1294389 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= 563 563 563 563 563 MxSgAt= 36 MxSgA2= 36. 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= 552 RedAO= T EigKep= 1.13D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.54D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 -5.53975565e-01 1.62446598e-01 4.17482584e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 15 8 8 8 8 7 6 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 1 0.002335389 0.005913430 0.012124364 -0.002606878 -0.004111566 0.001307737 -0.006933216 -0.008022267 -0.000507319 -0.002582074 -0.005230789 -0.004366131 -0.001487342 0.000863905 0.004770897 0.016994260 0.006097470 -0.016293993 -0.016538003 -0.006583984 -0.014760014 0.009883389 0.003954805 0.009827873 -0.003807787 -0.001199192 -0.000473188 0.002240664 0.000170898 0.008602965 -0.002093268 -0.001228401 0.007758256 -0.001876084 0.011936580 -0.001799902 -0.003704711 -0.006702180 -0.009424378 -0.002303784 -0.000901980 0.005558829 -0.000342821 0.000090765 -0.006170716 0.001337149 0.000575440 0.005053922 0.002903445 0.001032106 -0.004046695 0.004170836 0.001636112 -0.000555605 -0.002639022 -0.001895883 0.000977144 0.005436164 0.001947139 0.000979395 -0.000360249 0.000052786 -0.000695297 -0.000876018 -0.000928356 -0.001203319 -0.000638819 -0.000784169 0.000861439 0.000588828 0.002790622 0.000370427 0.002624393 0.000793586 0.001307023 -0.000753686 -0.000269639 0.000593016 -0.001861086 -0.000660603 -0.000395040 -0.000193293 -0.001780139 -0.001277510 -0.000439688 0.002536251 -0.000058000 0.000532780 -0.001375447 0.001019207 0.001312111 -0.000443047 0.001781196 -0.000797853 0.001924543 0.000880351 -0.000509133 -0.001304650 -0.002268166 0.000545983 0.000167409 0.001484466 0.000989374 0.000386446 -0.001244082 0.001450051 0.000552000 0.000280849 0.016994260 0.004773655 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1600.55543646089 -1600.55543867008 -0.000002209194 -1600.55543868196 -0.000000011883 -1600.55543868553 -0.000000003568 -1600.55543868700 -0.000000001471 -1600.55543868712 -0.000000000111 -1600.55543868692 0.000000000193 -1600.55543868700 -0.000000000081 -1600.55543868703 -0.000000000031 -1600.55543869 9 1.596048043311e+03 -7.508920648297e+03 2.442065813583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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) PT30566.500S 2024-09-22T10:13:14.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.109944 -0.128596 -0.137055 -0.137823 0.058252 0.213432 -0.251476 0.373524 0.542089 -0.153403 -0.080314 -0.168467 -0.307230 -0.819367 0.250499 -0.298744 -0.257569 -0.380173 -0.510179 -0.169815 0.156014 0.158075 0.192542 0.179677 0.187592 0.126749 0.136114 0.170204 0.144702 0.178409 0.154971 0.152340 0.145997 0.129252 0.129621 0.130100 -0.00000 -88.81598 -77.21495 -19.22154 -19.18387 -19.16611 -19.16610 -14.36957 -10.28242 -10.26282 -10.24429 -10.24265 -10.21219 -10.19805 -10.19488 -10.19449 -10.19394 -10.19364 -10.19312 -10.17495 -10.17108 -7.90402 -6.69483 -5.86859 -5.86066 -5.86031 -4.85735 -4.85685 -4.85492 -1.16185 -1.11839 -1.06989 -1.05013 -0.89283 -0.87301 -0.82432 -0.79673 -0.77373 -0.76918 -0.76673 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1.00952 1.01361 1.02051 1.03930 1.04135 1.05183 1.06006 1.06511 1.07076 1.07455 1.08194 1.09596 1.10336 1.10929 1.11480 1.12184 1.14775 1.15662 1.17119 1.18701 1.20255 1.21566 1.23039 1.24179 1.25021 1.25794 1.26759 1.27431 1.28259 1.28303 1.29660 1.31263 1.31925 1.35138 1.37845 1.41531 1.43974 1.44598 1.44937 1.46381 1.47823 1.48737 1.50079 1.50274 1.51506 1.51786 1.52406 1.53923 1.54332 1.54690 1.55099 1.55551 1.55690 1.56341 1.57325 1.59126 1.60595 1.61699 1.61947 1.62807 1.63237 1.63566 1.64022 1.64667 1.64911 1.65439 1.65568 1.66855 1.69570 1.69901 1.70960 1.72339 1.73642 1.74560 1.75803 1.76195 1.76268 1.79056 1.79345 1.80276 1.81835 1.83149 1.83286 1.84664 1.85320 1.85541 1.86181 1.88158 1.88499 1.90239 1.90941 1.91257 1.92576 1.93495 1.94399 1.95243 1.95845 1.96496 1.96798 1.97334 2.00166 2.01455 2.02421 2.03405 2.03905 2.06333 2.07043 2.08910 2.09660 2.11583 2.12281 2.12921 2.14405 2.17035 2.17650 2.19370 2.25496 2.26897 2.28270 2.30987 2.32315 2.32884 2.33449 2.34543 2.35760 2.38989 2.39738 2.40658 2.41854 2.43571 2.45308 2.46237 2.46553 2.48846 2.50094 2.50921 2.51694 2.55006 2.57391 2.58052 2.60493 2.61681 2.62187 2.62911 2.63089 2.64531 2.65030 2.65416 2.66691 2.69187 2.69999 2.70698 2.71148 2.72106 2.74455 2.74748 2.76905 2.77734 2.77881 2.78505 2.79073 2.81965 2.82889 2.83348 2.83746 2.84322 2.85109 2.86506 2.86894 2.88262 2.89433 2.90341 2.91382 2.92359 2.93896 2.94989 2.96043 2.97582 2.99001 3.03623 3.05404 3.06960 3.09089 3.09725 3.12541 3.13208 3.17019 3.18704 3.20536 3.21234 3.23548 3.27285 3.30113 3.31121 3.32722 3.35592 3.36316 3.40631 3.41477 3.46546 3.48349 3.51682 3.54748 3.58793 3.64398 3.74436 3.79014 3.80226 3.80677 3.80904 3.81562 3.83123 3.84767 3.93335 3.96411 3.98106 3.98721 4.02272 4.09031 4.14565 4.15783 4.20350 4.22018 4.24638 4.40407 4.50311 4.75862 4.83866 5.00357 5.02030 5.03847 5.07540 5.13253 5.14181 5.16407 5.45957 5.46819 5.49107 5.68901 5.88671 7.23560 7.99591 13.93631 14.00257 14.04345 17.37131 17.39196 17.49086 23.59447 23.76837 23.84303 23.84518 23.90389 23.93761 23.94482 23.95799 23.97987 24.04787 24.08719 24.17038 24.17791 35.55982 49.89181 49.90376 49.91118 49.94800 163.35473 189.19585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.090810 -0.085276 -0.130569 -0.161209 0.059033 0.216073 -0.235064 0.190140 0.684336 -0.235302 0.086813 -0.161971 -0.317611 -0.723698 0.540232 -0.767229 -0.328259 -0.394164 -0.510353 -0.158366 0.158824 0.160769 0.193715 0.184602 0.193224 0.133735 0.139196 0.177131 0.147211 0.180871 0.156524 0.154568 0.147584 0.131852 0.131496 0.131949 -0.00000 -6.11485925e-01 3.45092254e-02 5.81217818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5542 0.0877 1.4773 2.1461 -107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785 17.4144 -12.8537 -4.5607 -11.2044 6.1400 3.6785 -20.2425 -8.6796 24.7809 10.8639 -39.6295 14.7253 18.4491 8.3726 3.1099 33.9263 -8179.4449 -1333.8491 -1036.3384 -229.6153 -19.5607 -48.8523 11.5479 23.3725 24.1169 -1717.1434 -1757.6285 -380.5072 -66.9111 17.6909 -8.6660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1600.5554387 2.613E-9 5.592E-6 11.1775864,-1.4024405,-9.7751458,6.1704109,9.1129007,-0.7663258 C01 [X(C13H16N1O4P1S1)] 0.4729015 0.580177 -0.3907415 0.000000848 -0.000002078 0.000001773 -0.000002329 0.000002318 -0.000008865 -0.000007409 -0.000006942 0.000008165 -0.000003795 -0.000012931 -0.000000179 0.000006575 0.000004977 0.000012158 -0.000005768 0.000000046 -0.000005085 0.000000254 0.000002825 0.000026757 -0.000005289 -0.000001725 0.000009761 0.000001482 -0.000000429 -0.000006385 0.000006637 0.000004622 -0.000033385 0.000007067 0.000000706 -0.000001634 0.000007663 0.000011437 0.000006705 -0.000002996 -0.000002177 -0.000007370 0.000001311 0.000000569 -0.000003422 -0.000000314 0.000000202 0.000001902 0.000001807 -0.000000079 -0.000001441 -0.000002163 -0.000000466 -0.000001934 -0.000006786 -0.000006697 0.000003324 0.000002909 0.000003077 0.000000914 -0.000000737 -0.000000370 -0.000000508 0.000000396 -0.000000000 -0.000000772 0.000000605 -0.000000740 0.000000247 0.000000237 -0.000000658 -0.000001143 -0.000000160 -0.000000412 0.000002540 -0.000001089 0.000000484 0.000002040 0.000001021 -0.000000210 -0.000000809 0.000000551 0.000000969 -0.000001895 0.000000401 0.000003484 0.000000002 -0.000000344 0.000000275 0.000001971 0.000000715 0.000002552 -0.000000588 -0.000000821 -0.000000635 0.000000054 -0.000000269 -0.000001590 0.000000965 -0.000001033 -0.000000383 0.000002271 0.000001008 -0.000000536 -0.000001889 -0.000000447 0.000000512 -0.000001748 0.000000261 0.000000002 -0.000002499 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0354,.3311,2.3489;-2.4161,-.4642,.6342;-1.216,-1.3992,-.0221;-2.7756,.5278,-.5759;-3.5878,-1.5358,.6097;1.6482,-.3122,-1.578;.3486,-.8189,-1.6062;2.0359,-.0991,-.2957;3.372,.4433,-.0748;.0056,-.9001,-.345;1.0206,-.4619,.543;-2.5545,1.9685,-.5863;-4.0115,-2.2184,-.614;3.8108,.7227,1.2282;4.2313,.6932,-1.155;5.0821,1.2411,1.4446;5.5027,1.2118,-.9315;-1.121,2.3132,-.9417;-5.16,-3.1289,-.24;5.9328,1.4872,.366;.969,-.4244,1.616;-3.2541,2.331,-1.3397;-2.8384,2.3723,.3881;-4.308,-1.4596,-1.3417;-3.157,-2.7739,-1.0061;3.1563,.537,2.0716;3.8979,.4782,-2.1623;-.8285,1.8331,-1.8772;-1.0267,3.3972,-1.0547;-.4353,1.9923,-.1549;-4.8434,-3.8622,.5043;-5.9923,-2.5529,.1692;-5.5079,-3.6624,-1.129;5.4101,1.4538,2.4555;6.1595,1.4005,-1.7728;6.924,1.8912,.5369; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF130 gas EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0354,.3311,2.3489;-2.4161,-.4642,.6342;-1.216,-1.3992,-.0221;-2.7756,.5278,-.5759;-3.5878,-1.5358,.6097;1.6482,-.3122,-1.578;.3486,-.8189,-1.6062;2.0359,-.0991,-.2957;3.372,.4433,-.0748;.0056,-.9001,-.345;1.0206,-.4619,.543;-2.5545,1.9685,-.5863;-4.0115,-2.2184,-.614;3.8108,.7227,1.2282;4.2313,.6932,-1.155;5.0821,1.2411,1.4446;5.5027,1.2118,-.9315;-1.121,2.3132,-.9417;-5.16,-3.1289,-.24;5.9328,1.4872,.366;.969,-.4244,1.616;-3.2541,2.331,-1.3397;-2.8384,2.3723,.3881;-4.308,-1.4596,-1.3417;-3.157,-2.7739,-1.0061;3.1563,.537,2.0716;3.8979,.4782,-2.1623;-.8285,1.8331,-1.8772;-1.0267,3.3972,-1.0547;-.4353,1.9923,-.1549;-4.8434,-3.8622,.5043;-5.9923,-2.5529,.1692;-5.5079,-3.6624,-1.129;5.4101,1.4538,2.4555;6.1595,1.4005,-1.7728;6.924,1.8912,.5369; Optimization Isoxathion CONF130 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 35 36 32 31 16 16 16 16 14 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9281 1.6569 1.6055 1.5881 1.3586 1.4575 1.4639 1.3952 1.3565 1.3096 1.4588 1.3661 1.403 1.4027 1.418 1.0748 1.5166 1.0902 1.0924 1.5126 1.0923 1.092 1.3899 1.0836 1.3912 1.0826 1.3955 1.0839 1.3944 1.0839 1.0914 1.0939 1.092 1.0917 1.0918 1.0936 1.0839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.2321 117.363 115.9594 102.2582 98.4832 103.895 122.5566 125.599 122.7561 110.0258 104.2997 117.6045 109.0402 133.3551 120.0748 120.7092 119.216 119.1526 127.4691 113.361 103.2718 129.7411 126.9831 111.7006 103.6648 108.6428 111.656 111.7567 109.0693 107.0813 108.1509 108.1122 112.1346 112.1317 109.0597 120.3272 119.9844 119.6882 120.1661 119.5041 120.3297 120.2005 119.6826 120.1169 120.3342 119.6025 120.0633 110.7483 109.3295 110.9745 108.9185 108.6636 108.1434 110.6547 110.7303 109.5245 108.6553 108.5942 108.6267 119.7559 120.0894 120.1547 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 -61.9414 67.2131 173.5252 14.5793 -113.8648 144.0562 179.2171 -56.0562 48.8972 -111.8578 69.7672 81.6438 -157.9912 -42.0869 -178.7532 -57.7189 60.2375 -0.3899 -179.4983 0.3696 -178.3222 0.2729 178.0328 -1.8943 -1.7956 178.2773 -0.1904 -179.485 179.6487 0.3541 -179.9191 -0.0964 0.0091 179.8318 179.9385 -0.1487 0.0108 179.9235 178.3934 -2.2857 -0.0607 179.2602 53.323 173.3431 -67.4552 -62.2452 57.7749 176.9766 175.2786 -64.7012 54.5005 -60.2185 60.3244 -179.9034 -178.6962 -58.1533 61.6189 58.2104 178.7532 -61.4745 -0.0302 179.954 -179.8534 0.1308 -0.0097 179.9449 -179.9217 0.0329 0.0312 -179.9771 -179.9529 0.0388 -0.0113 179.997 -179.9657 0.0426 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00096 0.00126 0.00245 0.00270 0.00307 0.00642 0.00670 0.01123 0.01185 0.01513 0.01595 0.01709 0.01777 0.01847 0.02166 0.02314 0.02455 0.02669 0.02794 0.02809 0.03025 0.04348 0.04455 0.04476 0.04481 0.04500 0.04551 0.04601 0.04912 0.06028 0.06251 0.09222 0.09544 0.09648 0.11072 0.11225 0.11737 0.12048 0.12077 0.12290 0.12428 0.12474 0.12504 0.12506 0.12843 0.13021 0.13474 0.14095 0.14817 0.15592 0.16029 0.16551 0.16768 0.17187 0.18813 0.19427 0.19566 0.19910 0.20400 0.21526 0.23033 0.23344 0.24167 0.25991 0.26818 0.27873 0.28430 0.29018 0.29828 0.30160 0.30504 0.31139 0.32043 0.33199 0.33236 0.33377 0.33571 0.33695 0.33756 0.33878 0.34366 0.34500 0.34855 0.34963 0.35481 0.35517 0.35751 0.35816 0.35963 0.36596 0.38005 0.41236 0.41419 0.41520 0.44666 0.45370 0.46059 0.46480 0.46932 0.50262 0.50645 0.57028 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00049370 0.00000015 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.64361 3.13102 3.03400 3.00099 2.56729 2.75432 2.76644 2.63646 2.56336 2.47476 2.75674 2.58148 2.65136 2.65078 2.67959 2.03115 2.86588 2.06011 2.06427 2.85833 2.06424 2.06357 2.62651 2.04774 2.62891 2.04580 2.63708 2.04823 2.63509 2.04833 2.06239 2.06717 2.06350 2.06310 2.06323 2.06658 2.04833 2.02863 2.04837 2.02387 1.78474 1.71886 1.81331 2.13902 2.19212 2.14250 1.92031 1.82037 2.05259 1.90311 2.32749 2.09570 2.10677 2.08071 2.07960 2.22475 1.97852 1.80243 2.26441 2.21627 1.94954 1.80929 1.89617 1.94876 1.95052 1.90362 1.86892 1.88759 1.88691 1.95712 1.95707 1.90345 2.10011 2.09412 2.08895 2.09729 2.08574 2.10015 2.09790 2.08885 2.09644 2.10023 2.08746 2.09550 1.93292 1.90816 1.93687 1.90099 1.89654 1.88746 1.93129 1.93261 1.91156 1.89639 1.89533 1.89589 2.09014 2.09596 2.09709 -1.08108 1.17309 3.02859 0.25446 -1.98732 2.51425 3.12793 -0.97837 0.85342 -1.95229 1.21767 1.42495 -2.75747 -0.73455 -3.11983 -1.00738 1.05134 -0.00680 -3.13284 0.00645 -3.11231 0.00476 3.10726 -0.03306 -0.03134 3.11153 -0.00332 -3.13260 3.13546 0.00618 -3.14018 -0.00168 0.00016 3.13866 3.14052 -0.00260 0.00019 3.14026 3.11355 -0.03989 -0.00106 3.12868 0.93066 3.02541 -1.17731 -1.08638 1.00836 3.08882 3.05919 -1.12925 0.95121 -1.05101 1.05286 -3.13991 -3.11884 -1.01497 1.07545 1.01596 3.11983 -1.07293 -0.00053 3.14079 -3.13903 0.00228 -0.00017 3.14063 -3.14023 0.00057 0.00054 -3.14119 -3.14077 0.00068 -0.00020 3.14154 -3.14099 0.00074 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00004 -0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00005 -0.00015 -0.00006 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00026 -0.00027 -0.00022 -0.00033 -0.00030 -0.00033 -0.00004 -0.00007 -0.00008 0.00054 0.00053 -0.00012 -0.00014 -0.00014 0.00045 0.00046 0.00046 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00069 -0.00071 -0.00074 -0.00076 0.00000 -0.00003 0.00005 0.00002 -0.00004 -0.00007 -0.00002 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00002 0.00005 0.00001 0.00004 0.00022 0.00019 0.00015 0.00025 0.00022 0.00018 0.00024 0.00021 0.00017 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00002 -0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00005 0.00004 -0.00003 0.00003 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00004 -0.00002 0.00002 0.00005 -0.00015 -0.00006 -0.00004 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00006 0.00000 -0.00000 0.00001 -0.00000 0.00003 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00004 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00026 -0.00027 -0.00022 -0.00033 -0.00030 -0.00033 -0.00004 -0.00007 -0.00008 0.00054 0.00053 -0.00012 -0.00014 -0.00014 0.00045 0.00046 0.00046 0.00001 -0.00005 -0.00001 -0.00002 -0.00001 -0.00069 -0.00071 -0.00074 -0.00076 0.00000 -0.00003 0.00005 0.00002 -0.00004 -0.00007 -0.00002 -0.00006 0.00003 0.00002 0.00001 0.00000 0.00002 0.00005 0.00001 0.00004 0.00022 0.00019 0.00015 0.00025 0.00022 0.00018 0.00024 0.00021 0.00017 0.00005 0.00006 0.00006 0.00004 0.00005 0.00005 0.00002 0.00003 0.00003 0.00002 -0.00000 0.00005 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 3.64362 3.13102 3.03399 3.00098 2.56733 2.75438 2.76648 2.63643 2.56339 2.47470 2.75674 2.58146 2.65136 2.65078 2.67961 2.03115 2.86585 2.06011 2.06426 2.85832 2.06423 2.06356 2.62651 2.04774 2.62890 2.04580 2.63707 2.04823 2.63509 2.04833 2.06239 2.06717 2.06350 2.06310 2.06322 2.06658 2.04833 2.02861 2.04839 2.02384 1.78472 1.71888 1.81336 2.13887 2.19206 2.14246 1.92031 1.82039 2.05257 1.90310 2.32752 2.09569 2.10679 2.08071 2.07966 2.22470 1.97852 1.80243 2.26442 2.21627 1.94958 1.80926 1.89617 1.94875 1.95053 1.90363 1.86893 1.88760 1.88688 1.95712 1.95707 1.90346 2.10012 2.09412 2.08895 2.09729 2.08575 2.10014 2.09789 2.08886 2.09644 2.10023 2.08746 2.09550 1.93296 1.90812 1.93690 1.90097 1.89656 1.88743 1.93130 1.93262 1.91157 1.89639 1.89531 1.89588 2.09013 2.09596 2.09709 -1.08134 1.17282 3.02837 0.25413 -1.98761 2.51393 3.12788 -0.97844 0.85334 -1.95174 1.21820 1.42483 -2.75761 -0.73470 -3.11938 -1.00693 1.05180 -0.00679 -3.13289 0.00644 -3.11233 0.00475 3.10657 -0.03377 -0.03208 3.11077 -0.00332 -3.13263 3.13551 0.00620 -3.14022 -0.00176 0.00014 3.13860 3.14055 -0.00258 0.00020 3.14026 3.11357 -0.03985 -0.00105 3.12872 0.93089 3.02560 -1.17716 -1.08613 1.00858 3.08900 3.05943 -1.12904 0.95138 -1.05096 1.05292 -3.13985 -3.11880 -1.01492 1.07550 1.01598 3.11986 -1.07290 -0.00051 3.14078 -3.13898 0.00231 -0.00016 3.14063 -3.14021 0.00058 0.00054 -3.14120 -3.14075 0.00069 -0.00021 3.14154 -3.14099 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001755 0.000494 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.906603e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 4 5 6 6 7 8 8 9 9 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 12 13 7 8 10 9 11 14 15 11 21 18 22 23 19 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9281 1.6569 1.6055 1.5881 1.3586 1.4575 1.4639 1.3952 1.3565 1.3096 1.4588 1.3661 1.403 1.4027 1.418 1.0748 1.5166 1.0902 1.0924 1.5126 1.0923 1.092 1.3899 1.0836 1.3912 1.0826 1.3955 1.0839 1.3944 1.0839 1.0914 1.0939 1.092 1.0917 1.0918 1.0936 1.0839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 1 1 1 3 3 4 2 2 2 7 6 6 6 9 8 8 14 3 3 7 8 8 10 4 4 4 18 18 22 5 5 5 19 19 24 9 9 16 9 9 17 14 14 20 15 15 20 12 12 12 28 28 29 13 13 13 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 12 13 8 10 9 11 11 14 15 15 7 11 11 10 21 21 18 22 23 22 23 23 19 24 25 24 25 25 16 26 26 17 27 27 20 34 34 20 35 35 28 29 30 29 30 30 31 32 33 32 33 33 17 36 36 116.2321 117.363 115.9594 102.2582 98.4832 103.895 122.5566 125.599 122.7561 110.0258 104.2997 117.6045 109.0402 133.3551 120.0748 120.7092 119.216 119.1526 127.4691 113.361 103.2718 129.7411 126.9831 111.7006 103.6648 108.6428 111.656 111.7567 109.0693 107.0813 108.1509 108.1122 112.1346 112.1317 109.0597 120.3272 119.9844 119.6882 120.1661 119.5041 120.3297 120.2005 119.6826 120.1169 120.3342 119.6025 120.0633 110.7483 109.3295 110.9745 108.9185 108.6636 108.1434 110.6547 110.7303 109.5245 108.6553 108.5942 108.6267 119.7559 120.0894 120.1547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 8 7 7 6 6 6 6 11 11 6 6 9 9 8 8 15 15 8 8 14 14 3 3 7 7 4 4 4 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 9 9 26 26 9 9 27 27 14 14 34 34 15 15 35 2 2 2 2 2 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 3 3 3 4 4 4 5 5 5 10 10 12 12 12 13 13 13 7 8 8 10 10 9 9 9 9 11 11 11 11 14 14 14 14 15 15 15 15 11 11 11 11 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 17 17 17 17 20 20 20 20 20 20 20 10 10 10 12 12 12 13 13 13 7 11 18 22 23 19 24 25 10 9 11 3 11 14 15 14 15 10 21 10 21 16 26 16 26 17 27 17 27 8 21 8 21 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 -61.9414 67.2131 173.5252 14.5793 -113.8648 144.0562 179.2171 -56.0562 48.8972 -111.8578 69.7672 81.6438 -157.9912 -42.0869 -178.7532 -57.7189 60.2375 -0.3899 -179.4983 0.3696 -178.3222 0.2729 178.0328 -1.8943 -1.7956 178.2773 -0.1904 -179.485 179.6487 0.3541 -179.9191 -0.0964 0.0091 179.8318 179.9385 -0.1487 0.0108 179.9235 178.3934 -2.2857 -0.0607 179.2602 53.323 173.3431 -67.4552 -62.2452 57.7749 176.9766 175.2786 -64.7012 54.5005 -60.2185 60.3244 -179.9034 -178.6962 -58.1533 61.6189 58.2104 178.7532 -61.4745 -0.0302 179.954 -179.8534 0.1308 -0.0097 179.9449 -179.9217 0.0329 0.0312 -179.9771 -179.9529 0.0388 -0.0113 179.997 -179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1870.2881602538 36 36 36 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 -0.0368075380 0.000000 1.928118 0.000000 3.047447 1.656862 0.000000 3.023409 1.605521 2.540171 0.000000 2.986670 1.588053 2.458335 2.514790 0.000000 5.422437 4.629830 3.435958 4.613012 5.805093 0.000000 4.759042 3.576131 2.300880 3.554682 4.573807 1.395154 0.000000 4.873833 4.562727 3.512847 4.860272 5.874557 1.356472 2.254465 0.000000 5.926757 5.901557 4.944421 6.168579 7.268053 2.408726 3.616542 1.458802 0.000000 3.596972 2.648293 1.358552 3.134892 3.772047 2.136359 1.309587 2.183154 3.634588 0.000000 3.637126 3.437882 2.490000 4.079545 4.732323 2.217019 2.279984 1.366063 2.594309 1.417976 0.000000 3.400799 2.725150 3.667530 1.457524 3.844248 4.883387 4.151780 5.042892 6.140919 3.852389 4.468014 0.000000 4.379984 2.679695 2.972606 3.011800 1.463937 6.049375 4.685461 6.415941 7.867133 4.236473 5.453982 4.433258 0.000000 5.965495 6.366803 5.597736 6.831836 7.760363 3.690929 4.732610 2.479515 1.403038 4.425820 3.107782 6.735094 8.557625 0.000000 7.188835 6.980596 5.944291 7.032742 8.319942 2.803980 4.191119 2.487125 1.402734 4.588156 3.811367 6.927952 8.758659 2.420215 0.000000 7.232189 7.732291 6.984899 8.144651 9.142005 4.831247 5.996456 3.755558 2.422732 5.792943 4.495486 7.935455 9.944878 1.389889 2.789633 0.000000 8.267906 8.244228 7.265312 8.314105 9.620903 4.194974 5.580651 3.760450 2.421611 5.917917 5.006478 8.099977 10.118643 2.786716 1.391158 2.413159 0.000000 3.948726 3.445944 3.825763 2.461497 4.827736 3.868643 3.522971 4.025247 4.943213 3.456982 3.806875 1.516559 5.384981 5.617961 5.596189 6.732242 6.714675 0.000000 5.332687 3.923504 4.312116 4.378352 2.394108 7.488314 6.127551 7.807931 9.251084 5.626894 6.776803 5.735139 1.512561 9.872473 10.180457 11.262131 11.533078 6.813386 0.000000 8.292117 8.578089 7.719264 8.811563 9.991985 5.037382 6.355414 4.259090 2.800307 6.429311 5.287749 8.554061 10.657450 2.414636 2.416444 1.395481 1.394432 7.221396 12.030173 0.000000 3.183409 3.524821 2.899614 4.442207 4.797105 3.267337 3.305018 2.213327 3.063692 2.235991 1.074836 4.794853 5.744290 3.089049 4.423817 4.440859 5.451695 4.290039 6.951495 5.464044 0.000000 4.369204 3.522963 4.450153 2.015834 4.343243 5.574564 4.792909 5.914312 7.004878 4.696276 5.442215 1.090164 4.668774 7.687243 7.664693 8.856222 8.837445 2.169943 5.886617 9.381891 5.844864 0.000000 2.942073 2.878326 4.126121 2.082201 3.985539 5.585888 4.931354 5.507667 6.519551 4.397121 4.790480 1.092367 4.843125 6.902116 7.428419 8.070353 8.524194 2.172863 6.004029 8.815734 4.881140 1.777599 0.000000 4.689573 2.911075 3.362359 2.623872 2.081503 6.070300 4.707900 6.571946 8.013031 4.462503 5.739460 3.923933 1.092347 8.791042 8.808475 10.160320 10.176166 4.954905 2.173969 10.792312 6.137289 3.934394 4.453782 0.000000 4.706955 2.928207 2.574036 3.351425 2.080747 5.429246 4.058492 5.884373 7.337965 3.735040 5.019695 4.798881 1.091993 8.109820 8.162723 9.487347 9.533179 5.479783 2.173662 10.132341 5.423978 5.116689 5.341293 1.778966 0.000000 5.203096 5.841204 5.220054 6.495877 7.205275 4.039183 4.821586 2.695164 2.159256 4.222722 2.809880 6.459566 8.135214 1.083619 3.404568 2.144274 3.870320 5.525405 9.377736 3.394230 2.432277 7.479821 6.491410 8.447027 7.764770 0.000000 7.454958 6.969614 5.852971 6.859688 8.232675 2.455107 3.819624 2.698977 2.153006 4.511382 4.059801 6.807234 8.498716 3.400441 1.082591 3.872218 2.151364 5.481534 9.937403 3.398742 4.865070 7.433784 7.447874 8.471479 7.853981 4.298770 0.000000 4.644541 3.755675 3.746898 2.681120 5.014838 3.290280 2.914122 3.799860 4.777437 3.242512 3.813605 2.159569 5.304959 5.692038 5.236611 6.805846 6.431470 1.091370 6.787073 7.132029 4.530923 2.533853 3.076049 4.820405 5.235046 5.757644 4.925047 0.000000 4.690627 4.437647 4.909871 3.394260 5.802073 4.603073 4.468834 4.709447 5.388281 4.476117 4.651491 2.143548 6.374822 5.980434 5.913337 6.943506 6.886466 1.093898 7.767734 7.355264 5.071419 2.485842 2.532652 5.868386 6.528605 5.954066 5.830860 1.778158 0.000000 3.404213 3.252839 3.482768 2.792740 4.792842 3.417183 3.259425 3.240440 4.111089 2.932014 2.937676 2.162840 5.543576 4.642632 4.946179 5.793452 6.039154 1.091958 6.968341 6.409216 3.308843 3.076420 2.492868 5.321940 5.554262 4.469235 5.009888 1.773752 1.770002 0.000000 5.373241 4.177950 4.416074 4.971439 2.645698 7.686293 6.377531 7.882026 9.293319 5.745295 6.778616 6.358085 2.155161 9.820443 10.288605 11.200191 11.612424 7.354101 1.091747 12.031696 6.843853 6.654456 6.550059 3.076820 2.511929 9.263039 10.117356 7.363980 8.348434 7.358145 0.000000 5.359728 4.167569 4.917435 4.515943 2.647714 8.151749 6.809277 8.407762 9.835035 6.242733 7.327552 5.729979 2.156155 10.390063 10.808039 11.775629 12.145786 6.974462 1.091812 12.592461 7.421864 5.798907 5.852677 2.512982 3.077218 9.841934 10.603823 7.077490 7.845983 7.186518 1.773847 0.000000 6.332647 4.785040 4.976735 5.032822 3.351461 7.914228 6.527779 8.384573 9.839771 6.216441 7.460557 6.381499 2.142292 10.565248 10.668847 11.950602 12.042841 7.415351 1.093586 12.635006 7.744026 6.406586 6.770960 2.517362 2.516211 10.146256 10.328709 7.256573 8.362065 7.658781 1.774609 1.775023 0.000000 7.530427 8.261113 7.627831 8.778014 9.659597 5.791410 6.876197 4.622346 3.402596 6.526271 5.157114 8.541242 10.567627 2.144428 3.873508 1.083877 3.396870 7.411884 11.831916 2.154073 4.894508 9.499579 8.553143 10.832786 10.161317 2.463314 4.956091 7.605001 7.584897 6.424385 11.713335 12.300318 12.578875 0.000000 9.235138 9.100107 8.080935 9.057071 10.455099 4.829452 6.222579 4.629756 3.401420 6.723249 5.936384 8.812718 10.857684 3.870645 2.144759 3.396729 1.083931 7.384442 12.288043 2.152605 6.461875 9.469388 9.304645 10.859802 10.237737 4.954251 2.473293 7.002127 7.492881 6.816066 12.407495 12.925508 12.734864 4.294536 0.000000 9.272920 9.633000 8.797650 9.857962 11.056576 6.096080 7.427895 5.343015 3.884234 7.512187 6.355130 9.545103 11.738779 3.396340 3.398299 2.153822 2.153570 8.190650 13.108293 1.083927 6.479853 10.358975 9.775366 11.870765 11.214758 4.287770 4.294118 8.119822 8.247052 7.392367 13.098647 13.664455 13.717515 2.482761 2.481930 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8705,2.2117,-.936;2.3961,.4953,-.2321;1.4508,-.7946,-.6656;2.4687,.3433,1.3646;3.7965,-.0619,-.7323;-1.63,-1.6324,.6043;-.2462,-1.7923,.5254;-2.0278,-.6215,-.2081;-3.4511,-.3038,-.2444;.1361,-.8815,-.3344;-.9344,-.1017,-.8408;1.8961,1.271,2.332;4.3473,-1.3408,-.2803;-3.9144,.7586,-1.035;-4.3711,-1.0501,.5068;-5.2692,1.067,-1.0722;-5.7258,-.7365,.4648;.4139,1.0237,2.5367;5.6946,-1.505,-.9478;-6.1798,.3207,-.323;-.8682,.7076,-1.5451;2.4654,1.0784,3.2416;2.0938,2.2915,1.9966;4.4284,-1.3105,.8086;3.6486,-2.1306,-.5641;-3.2143,1.3451,-1.6182;-4.0189,-1.8718,1.1175;.2276,-.0212,2.7905;.0503,1.6568,3.3513;-.1516,1.2707,1.6358;5.5882,-1.5091,-2.0343;6.3672,-.6924,-.6658;6.143,-2.453,-.6377;-5.6155,1.8904,-1.6859;-6.4288,-1.3198,1.0483;-7.2359,.5625,-.3537; 0.6524959 0.1329799 0.1294389 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= 552 RedAO= T EigKep= 1.13D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.54D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55543868699 -1600.55543869 1 1.596048043711e+03 -7.508920649423e+03 2.442065814310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11163 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 108 IRICut= 270 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.38% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 3.85D-14 1.00D-09 XBig12= 3.16D+02 1.21D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 6.24D+01 1.40D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 5.58D-01 5.53D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 3.10D-03 3.34D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 1.19D-05 2.95D-04. 99 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 1.94D-08 1.31D-05. 40 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 2.38D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 2.83D-14 1.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 682 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 304.307 -15.475 189.200 -6.361 -23.550 171.920 395.293 -28.529 319.154 -9.719 -64.906 273.240 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17309.200S 2024-09-22T10:49:29.000 -88.81598 -77.21495 -19.22154 -19.18387 -19.16611 -19.16610 -14.36957 -10.28242 -10.26282 -10.24429 -10.24265 -10.21219 -10.19805 -10.19488 -10.19449 -10.19394 -10.19364 -10.19312 -10.17495 -10.17108 -7.90402 -6.69483 -5.86859 -5.86066 -5.86031 -4.85735 -4.85685 -4.85492 -1.16185 -1.11839 -1.06989 -1.05013 -0.89283 -0.87301 -0.82432 -0.79673 -0.77373 -0.76918 -0.76673 -0.74045 -0.67350 -0.66047 -0.64824 -0.64385 -0.62605 -0.60906 -0.57101 -0.55986 -0.53783 -0.53232 -0.50735 -0.49909 -0.49810 -0.48794 -0.48337 -0.47165 -0.46277 -0.45375 -0.44709 -0.44320 -0.43126 -0.42222 -0.41397 -0.40470 -0.40145 -0.39412 -0.39045 -0.38779 -0.37851 -0.36673 -0.36417 -0.36266 -0.34309 -0.34118 -0.32585 -0.31845 -0.31288 -0.29736 -0.27609 -0.25998 -0.25556 -0.24703 -0.06861 -0.03250 -0.00536 -0.00073 0.00230 0.00832 0.01220 0.01807 0.02038 0.02265 0.02697 0.03234 0.03740 0.03947 0.04304 0.04571 0.04734 0.05007 0.05094 0.05888 0.06038 0.06485 0.07052 0.07405 0.07521 0.07842 0.07866 0.08416 0.08734 0.09205 0.09392 0.09657 0.10043 0.10221 0.10667 0.11448 0.11790 0.12002 0.12418 0.12758 0.12886 0.13108 0.13423 0.13900 0.14300 0.14516 0.14802 0.15206 0.15284 0.15619 0.15824 0.16204 0.16250 0.17096 0.17246 0.17609 0.17772 0.18340 0.18534 0.18716 0.18877 0.19450 0.19672 0.19905 0.20301 0.20598 0.20657 0.21255 0.21445 0.21676 0.21863 0.22285 0.22644 0.22957 0.23043 0.23662 0.23688 0.24639 0.24786 0.24857 0.25258 0.25698 0.26323 0.26680 0.27112 0.27459 0.28079 0.28653 0.28733 0.29104 0.29292 0.30066 0.30080 0.30816 0.31008 0.31390 0.31874 0.32320 0.32700 0.33363 0.33622 0.33960 0.34113 0.34384 0.34846 0.35140 0.35959 0.36593 0.37175 0.37901 0.38641 0.38906 0.39638 0.40302 0.40596 0.41321 0.42267 0.42545 0.43735 0.44627 0.45037 0.45358 0.45992 0.46865 0.47292 0.47934 0.48982 0.49582 0.50269 0.51061 0.51923 0.52111 0.52873 0.53231 0.53283 0.54044 0.54679 0.55413 0.55649 0.55913 0.57044 0.58148 0.58230 0.58780 0.59192 0.60541 0.61275 0.61670 0.62010 0.62426 0.63167 0.63839 0.64416 0.65770 0.66239 0.66545 0.66867 0.67968 0.68593 0.69380 0.69761 0.69995 0.70441 0.70729 0.71444 0.72322 0.72695 0.73535 0.73665 0.74810 0.75245 0.76963 0.77260 0.79095 0.79935 0.81152 0.81689 0.82013 0.83031 0.83438 0.83820 0.84311 0.85420 0.85843 0.86242 0.87023 0.87161 0.88714 0.89137 0.90155 0.90606 0.91569 0.92694 0.93276 0.94667 0.94688 0.97121 0.97692 0.98862 0.99110 0.99710 1.00952 1.01361 1.02051 1.03930 1.04135 1.05183 1.06006 1.06511 1.07076 1.07455 1.08194 1.09596 1.10336 1.10929 1.11480 1.12184 1.14775 1.15662 1.17119 1.18701 1.20255 1.21566 1.23039 1.24179 1.25021 1.25794 1.26759 1.27431 1.28259 1.28303 1.29660 1.31263 1.31925 1.35138 1.37845 1.41531 1.43974 1.44598 1.44937 1.46381 1.47823 1.48737 1.50079 1.50274 1.51506 1.51786 1.52406 1.53923 1.54332 1.54690 1.55099 1.55551 1.55690 1.56341 1.57325 1.59126 1.60595 1.61699 1.61947 1.62807 1.63237 1.63566 1.64022 1.64667 1.64911 1.65439 1.65568 1.66855 1.69570 1.69901 1.70960 1.72339 1.73642 1.74560 1.75803 1.76195 1.76268 1.79056 1.79345 1.80276 1.81835 1.83149 1.83286 1.84664 1.85320 1.85541 1.86181 1.88158 1.88499 1.90239 1.90941 1.91257 1.92576 1.93495 1.94399 1.95243 1.95845 1.96496 1.96798 1.97334 2.00166 2.01455 2.02421 2.03405 2.03905 2.06333 2.07043 2.08910 2.09660 2.11583 2.12281 2.12921 2.14405 2.17035 2.17650 2.19370 2.25496 2.26897 2.28270 2.30987 2.32315 2.32884 2.33449 2.34543 2.35760 2.38989 2.39738 2.40658 2.41854 2.43571 2.45308 2.46237 2.46553 2.48846 2.50094 2.50921 2.51694 2.55006 2.57391 2.58052 2.60493 2.61681 2.62187 2.62911 2.63089 2.64531 2.65030 2.65416 2.66691 2.69187 2.69999 2.70698 2.71148 2.72106 2.74455 2.74748 2.76905 2.77734 2.77881 2.78505 2.79073 2.81965 2.82889 2.83348 2.83746 2.84322 2.85109 2.86506 2.86894 2.88262 2.89433 2.90341 2.91382 2.92359 2.93896 2.94989 2.96043 2.97582 2.99001 3.03623 3.05404 3.06960 3.09089 3.09725 3.12541 3.13208 3.17019 3.18704 3.20536 3.21234 3.23548 3.27285 3.30113 3.31121 3.32722 3.35592 3.36316 3.40631 3.41477 3.46546 3.48349 3.51682 3.54748 3.58793 3.64398 3.74436 3.79014 3.80226 3.80677 3.80904 3.81562 3.83123 3.84767 3.93335 3.96411 3.98106 3.98721 4.02272 4.09031 4.14565 4.15783 4.20350 4.22018 4.24638 4.40407 4.50311 4.75862 4.83866 5.00357 5.02030 5.03847 5.07540 5.13253 5.14181 5.16407 5.45957 5.46819 5.49107 5.68901 5.88671 7.23560 7.99591 13.93631 14.00257 14.04345 17.37131 17.39196 17.49086 23.59447 23.76837 23.84303 23.84518 23.90389 23.93761 23.94482 23.95799 23.97987 24.04787 24.08719 24.17038 24.17791 35.55982 49.89181 49.90376 49.91118 49.94800 163.35473 189.19585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.090810 -0.085276 -0.130569 -0.161209 0.059033 0.216073 -0.235064 0.190140 0.684336 -0.235302 0.086813 -0.161971 -0.317611 -0.723698 0.540232 -0.767229 -0.328259 -0.394164 -0.510353 -0.158366 0.158824 0.160769 0.193715 0.184602 0.193224 0.133735 0.139196 0.177131 0.147211 0.180871 0.156524 0.154568 0.147584 0.131852 0.131496 0.131949 -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 20 S P O O O O N C C C C C C C C C C C C C -0.090810 -0.085276 -0.130569 -0.161209 0.059033 0.216073 -0.235064 0.190140 0.684336 -0.235302 0.245637 0.192514 0.060215 -0.589963 0.679429 -0.635377 -0.196763 0.111048 -0.051676 -0.026416 -0.00000 -6.11486256e-01 3.45098258e-02 5.81217680e-01 3.04306707e+02 -1.54752028e+01 1.89199815e+02 -6.36119182e+00 -2.35499964e+01 1.71920410e+02 -5.7395 -0.0020 -0.0017 0.0011 1.0977 2.6959 17.9446 19.9084 31.8965 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9298 19.8929 31.8953 37.0389 55.9837 60.0717 74.1457 93.5002 99.8404 112.7388 130.7301 184.3136 215.7234 219.8320 250.5363 267.0660 271.3566 303.4433 337.7330 346.1898 362.7696 400.4937 406.3976 418.0376 435.9834 486.6549 498.8538 519.3915 574.5330 631.8271 660.8444 677.4356 696.7086 701.7764 728.1759 776.6433 785.3227 793.9236 814.9596 818.4974 828.5268 855.1127 866.2508 938.0082 941.1283 949.4081 971.1896 987.0008 990.4845 1008.1350 1014.8709 1036.4643 1044.2830 1046.1249 1058.2073 1070.2449 1109.8008 1114.5845 1122.3606 1173.6504 1180.9643 1194.5124 1210.0211 1219.4535 1276.5811 1307.4845 1319.7524 1333.4312 1365.0346 1397.2992 1400.3523 1424.4836 1427.5836 1453.9662 1480.0254 1482.4557 1485.1246 1497.1438 1502.6771 1502.9285 1511.0154 1522.2738 1534.9349 1609.6504 1632.5679 1649.3089 3033.8198 3035.6762 3052.3315 3057.5414 3095.1186 3098.7851 3104.5045 3106.8419 3122.3699 3126.9285 3165.1456 3174.0831 3183.5771 3192.3813 3201.1356 3288.1784 3.9313 4.5137 3.0209 3.7604 3.3211 5.3159 2.6849 3.9580 5.2032 4.4041 7.2305 2.7774 3.7690 5.0515 1.6137 1.3222 3.3960 3.3804 5.3745 6.4358 5.4584 6.9843 2.8738 4.9229 5.7208 5.4172 4.6956 6.6587 8.7200 6.4672 8.4461 6.0474 1.8013 5.3067 3.5404 1.7352 5.1229 3.8108 1.9185 1.1829 1.0923 1.2633 11.1204 1.4155 2.6863 10.8657 9.9777 3.2943 1.3714 1.2929 6.2486 5.1641 5.3660 2.7601 2.3721 3.6298 1.7143 1.9740 2.0503 1.5069 1.5944 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oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF130 gas Redundant internal coordinates found in file. 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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 572 A 552 A 552 876 572 82 82 1870.2881602538 36 36 36 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 -0.0368075380 0.000000 1.928118 0.000000 3.047447 1.656862 0.000000 3.023409 1.605521 2.540171 0.000000 2.986670 1.588053 2.458335 2.514790 0.000000 5.422437 4.629830 3.435958 4.613012 5.805093 0.000000 4.759042 3.576131 2.300880 3.554682 4.573807 1.395154 0.000000 4.873833 4.562727 3.512847 4.860272 5.874557 1.356472 2.254465 0.000000 5.926757 5.901557 4.944421 6.168579 7.268053 2.408726 3.616542 1.458802 0.000000 3.596972 2.648293 1.358552 3.134892 3.772047 2.136359 1.309587 2.183154 3.634588 0.000000 3.637126 3.437882 2.490000 4.079545 4.732323 2.217019 2.279984 1.366063 2.594309 1.417976 0.000000 3.400799 2.725150 3.667530 1.457524 3.844248 4.883387 4.151780 5.042892 6.140919 3.852389 4.468014 0.000000 4.379984 2.679695 2.972606 3.011800 1.463937 6.049375 4.685461 6.415941 7.867133 4.236473 5.453982 4.433258 0.000000 5.965495 6.366803 5.597736 6.831836 7.760363 3.690929 4.732610 2.479515 1.403038 4.425820 3.107782 6.735094 8.557625 0.000000 7.188835 6.980596 5.944291 7.032742 8.319942 2.803980 4.191119 2.487125 1.402734 4.588156 3.811367 6.927952 8.758659 2.420215 0.000000 7.232189 7.732291 6.984899 8.144651 9.142005 4.831247 5.996456 3.755558 2.422732 5.792943 4.495486 7.935455 9.944878 1.389889 2.789633 0.000000 8.267906 8.244228 7.265312 8.314105 9.620903 4.194974 5.580651 3.760450 2.421611 5.917917 5.006478 8.099977 10.118643 2.786716 1.391158 2.413159 0.000000 3.948726 3.445944 3.825763 2.461497 4.827736 3.868643 3.522971 4.025247 4.943213 3.456982 3.806875 1.516559 5.384981 5.617961 5.596189 6.732242 6.714675 0.000000 5.332687 3.923504 4.312116 4.378352 2.394108 7.488314 6.127551 7.807931 9.251084 5.626894 6.776803 5.735139 1.512561 9.872473 10.180457 11.262131 11.533078 6.813386 0.000000 8.292117 8.578089 7.719264 8.811563 9.991985 5.037382 6.355414 4.259090 2.800307 6.429311 5.287749 8.554061 10.657450 2.414636 2.416444 1.395481 1.394432 7.221396 12.030173 0.000000 3.183409 3.524821 2.899614 4.442207 4.797105 3.267337 3.305018 2.213327 3.063692 2.235991 1.074836 4.794853 5.744290 3.089049 4.423817 4.440859 5.451695 4.290039 6.951495 5.464044 0.000000 4.369204 3.522963 4.450153 2.015834 4.343243 5.574564 4.792909 5.914312 7.004878 4.696276 5.442215 1.090164 4.668774 7.687243 7.664693 8.856222 8.837445 2.169943 5.886617 9.381891 5.844864 0.000000 2.942073 2.878326 4.126121 2.082201 3.985539 5.585888 4.931354 5.507667 6.519551 4.397121 4.790480 1.092367 4.843125 6.902116 7.428419 8.070353 8.524194 2.172863 6.004029 8.815734 4.881140 1.777599 0.000000 4.689573 2.911075 3.362359 2.623872 2.081503 6.070300 4.707900 6.571946 8.013031 4.462503 5.739460 3.923933 1.092347 8.791042 8.808475 10.160320 10.176166 4.954905 2.173969 10.792312 6.137289 3.934394 4.453782 0.000000 4.706955 2.928207 2.574036 3.351425 2.080747 5.429246 4.058492 5.884373 7.337965 3.735040 5.019695 4.798881 1.091993 8.109820 8.162723 9.487347 9.533179 5.479783 2.173662 10.132341 5.423978 5.116689 5.341293 1.778966 0.000000 5.203096 5.841204 5.220054 6.495877 7.205275 4.039183 4.821586 2.695164 2.159256 4.222722 2.809880 6.459566 8.135214 1.083619 3.404568 2.144274 3.870320 5.525405 9.377736 3.394230 2.432277 7.479821 6.491410 8.447027 7.764770 0.000000 7.454958 6.969614 5.852971 6.859688 8.232675 2.455107 3.819624 2.698977 2.153006 4.511382 4.059801 6.807234 8.498716 3.400441 1.082591 3.872218 2.151364 5.481534 9.937403 3.398742 4.865070 7.433784 7.447874 8.471479 7.853981 4.298770 0.000000 4.644541 3.755675 3.746898 2.681120 5.014838 3.290280 2.914122 3.799860 4.777437 3.242512 3.813605 2.159569 5.304959 5.692038 5.236611 6.805846 6.431470 1.091370 6.787073 7.132029 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2.156155 10.390063 10.808039 11.775629 12.145786 6.974462 1.091812 12.592461 7.421864 5.798907 5.852677 2.512982 3.077218 9.841934 10.603823 7.077490 7.845983 7.186518 1.773847 0.000000 6.332647 4.785040 4.976735 5.032822 3.351461 7.914228 6.527779 8.384573 9.839771 6.216441 7.460557 6.381499 2.142292 10.565248 10.668847 11.950602 12.042841 7.415351 1.093586 12.635006 7.744026 6.406586 6.770960 2.517362 2.516211 10.146256 10.328709 7.256573 8.362065 7.658781 1.774609 1.775023 0.000000 7.530427 8.261113 7.627831 8.778014 9.659597 5.791410 6.876197 4.622346 3.402596 6.526271 5.157114 8.541242 10.567627 2.144428 3.873508 1.083877 3.396870 7.411884 11.831916 2.154073 4.894508 9.499579 8.553143 10.832786 10.161317 2.463314 4.956091 7.605001 7.584897 6.424385 11.713335 12.300318 12.578875 0.000000 9.235138 9.100107 8.080935 9.057071 10.455099 4.829452 6.222579 4.629756 3.401420 6.723249 5.936384 8.812718 10.857684 3.870645 2.144759 3.396729 1.083931 7.384442 12.288043 2.152605 6.461875 9.469388 9.304645 10.859802 10.237737 4.954251 2.473293 7.002127 7.492881 6.816066 12.407495 12.925508 12.734864 4.294536 0.000000 9.272920 9.633000 8.797650 9.857962 11.056576 6.096080 7.427895 5.343015 3.884234 7.512187 6.355130 9.545103 11.738779 3.396340 3.398299 2.153822 2.153570 8.190650 13.108293 1.083927 6.479853 10.358975 9.775366 11.870765 11.214758 4.287770 4.294118 8.119822 8.247052 7.392367 13.098647 13.664455 13.717515 2.482761 2.481930 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8705,2.2117,-.936;2.3961,.4953,-.2321;1.4508,-.7946,-.6656;2.4687,.3433,1.3646;3.7965,-.0619,-.7323;-1.63,-1.6324,.6043;-.2462,-1.7923,.5254;-2.0278,-.6215,-.2081;-3.4511,-.3038,-.2444;.1361,-.8815,-.3344;-.9344,-.1017,-.8408;1.8961,1.271,2.332;4.3473,-1.3408,-.2803;-3.9144,.7586,-1.035;-4.3711,-1.0501,.5068;-5.2692,1.067,-1.0722;-5.7258,-.7365,.4648;.4139,1.0237,2.5367;5.6946,-1.505,-.9478;-6.1798,.3207,-.323;-.8682,.7076,-1.5451;2.4654,1.0784,3.2416;2.0938,2.2915,1.9966;4.4284,-1.3105,.8086;3.6486,-2.1306,-.5641;-3.2143,1.3451,-1.6182;-4.0189,-1.8718,1.1175;.2276,-.0212,2.7905;.0503,1.6568,3.3513;-.1516,1.2707,1.6358;5.5882,-1.5091,-2.0343;6.3672,-.6924,-.6658;6.143,-2.453,-.6377;-5.6155,1.8904,-1.6859;-6.4288,-1.3198,1.0483;-7.2359,.5625,-.3537; 0.6524959 0.1329799 0.1294389 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= 552 RedAO= T EigKep= 1.13D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.54D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55543868706 -1600.55543868696 0.000000000103 -1600.55543869 2 1.596048043462e+03 -7.508920649628e+03 2.442065814763e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 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. PT240.600S 2024-09-22T10:50:00.000 -88.81598 -77.21495 -19.22154 -19.18387 -19.16611 -19.16610 -14.36957 -10.28242 -10.26282 -10.24429 -10.24265 -10.21219 -10.19805 -10.19488 -10.19449 -10.19394 -10.19364 -10.19312 -10.17495 -10.17108 -7.90402 -6.69483 -5.86859 -5.86066 -5.86031 -4.85735 -4.85685 -4.85492 -1.16185 -1.11839 -1.06989 -1.05013 -0.89283 -0.87301 -0.82432 -0.79673 -0.77373 -0.76918 -0.76673 -0.74045 -0.67350 -0.66047 -0.64824 -0.64385 -0.62605 -0.60906 -0.57101 -0.55986 -0.53783 -0.53232 -0.50735 -0.49909 -0.49810 -0.48794 -0.48337 -0.47165 -0.46277 -0.45375 -0.44709 -0.44320 -0.43126 -0.42222 -0.41397 -0.40470 -0.40145 -0.39412 -0.39045 -0.38779 -0.37851 -0.36673 -0.36417 -0.36266 -0.34309 -0.34118 -0.32585 -0.31845 -0.31288 -0.29736 -0.27609 -0.25998 -0.25556 -0.24703 -0.06861 -0.03250 -0.00536 -0.00073 0.00230 0.00832 0.01220 0.01807 0.02038 0.02265 0.02697 0.03234 0.03740 0.03947 0.04304 0.04571 0.04734 0.05007 0.05094 0.05888 0.06038 0.06485 0.07052 0.07405 0.07521 0.07842 0.07866 0.08416 0.08734 0.09205 0.09392 0.09657 0.10043 0.10221 0.10667 0.11448 0.11790 0.12002 0.12418 0.12758 0.12886 0.13108 0.13423 0.13900 0.14300 0.14516 0.14802 0.15206 0.15284 0.15619 0.15824 0.16204 0.16250 0.17096 0.17246 0.17609 0.17772 0.18340 0.18534 0.18716 0.18877 0.19450 0.19672 0.19905 0.20301 0.20598 0.20657 0.21255 0.21445 0.21676 0.21863 0.22285 0.22644 0.22957 0.23043 0.23662 0.23688 0.24639 0.24786 0.24857 0.25258 0.25698 0.26323 0.26680 0.27112 0.27459 0.28079 0.28653 0.28733 0.29104 0.29292 0.30066 0.30080 0.30816 0.31008 0.31390 0.31874 0.32320 0.32700 0.33363 0.33622 0.33960 0.34113 0.34384 0.34846 0.35140 0.35959 0.36593 0.37175 0.37901 0.38641 0.38906 0.39638 0.40302 0.40596 0.41321 0.42267 0.42545 0.43735 0.44627 0.45037 0.45358 0.45992 0.46865 0.47292 0.47934 0.48982 0.49582 0.50269 0.51061 0.51923 0.52111 0.52873 0.53231 0.53283 0.54044 0.54679 0.55413 0.55649 0.55913 0.57044 0.58148 0.58230 0.58780 0.59192 0.60541 0.61275 0.61670 0.62010 0.62426 0.63167 0.63839 0.64416 0.65770 0.66239 0.66545 0.66867 0.67968 0.68593 0.69380 0.69761 0.69995 0.70441 0.70729 0.71444 0.72322 0.72695 0.73535 0.73665 0.74810 0.75245 0.76963 0.77260 0.79095 0.79935 0.81152 0.81689 0.82013 0.83031 0.83438 0.83820 0.84311 0.85420 0.85843 0.86242 0.87023 0.87161 0.88714 0.89137 0.90155 0.90606 0.91569 0.92694 0.93276 0.94667 0.94688 0.97121 0.97692 0.98862 0.99110 0.99710 1.00952 1.01361 1.02051 1.03930 1.04135 1.05183 1.06006 1.06511 1.07076 1.07455 1.08194 1.09596 1.10336 1.10929 1.11480 1.12184 1.14775 1.15662 1.17119 1.18701 1.20255 1.21566 1.23039 1.24179 1.25021 1.25794 1.26759 1.27431 1.28259 1.28303 1.29660 1.31263 1.31925 1.35138 1.37845 1.41531 1.43974 1.44598 1.44937 1.46381 1.47823 1.48737 1.50079 1.50274 1.51506 1.51786 1.52406 1.53923 1.54332 1.54690 1.55099 1.55551 1.55690 1.56341 1.57325 1.59126 1.60595 1.61699 1.61947 1.62807 1.63237 1.63566 1.64022 1.64667 1.64911 1.65439 1.65568 1.66855 1.69570 1.69901 1.70960 1.72339 1.73642 1.74560 1.75803 1.76195 1.76268 1.79056 1.79345 1.80276 1.81835 1.83149 1.83286 1.84664 1.85320 1.85541 1.86181 1.88158 1.88499 1.90239 1.90941 1.91257 1.92576 1.93495 1.94399 1.95243 1.95845 1.96496 1.96798 1.97334 2.00166 2.01455 2.02421 2.03405 2.03905 2.06333 2.07043 2.08910 2.09660 2.11583 2.12281 2.12921 2.14405 2.17035 2.17650 2.19370 2.25496 2.26897 2.28270 2.30987 2.32315 2.32884 2.33449 2.34543 2.35760 2.38989 2.39738 2.40658 2.41854 2.43571 2.45308 2.46237 2.46553 2.48846 2.50094 2.50921 2.51694 2.55006 2.57391 2.58052 2.60493 2.61681 2.62187 2.62911 2.63089 2.64531 2.65030 2.65416 2.66691 2.69187 2.69999 2.70698 2.71148 2.72106 2.74455 2.74748 2.76905 2.77734 2.77881 2.78505 2.79073 2.81965 2.82889 2.83348 2.83746 2.84322 2.85109 2.86506 2.86894 2.88262 2.89433 2.90341 2.91382 2.92359 2.93896 2.94989 2.96043 2.97582 2.99001 3.03623 3.05404 3.06960 3.09089 3.09725 3.12541 3.13208 3.17019 3.18704 3.20536 3.21234 3.23548 3.27285 3.30113 3.31121 3.32722 3.35592 3.36316 3.40631 3.41477 3.46546 3.48349 3.51682 3.54748 3.58793 3.64398 3.74436 3.79014 3.80226 3.80677 3.80904 3.81562 3.83123 3.84767 3.93335 3.96411 3.98106 3.98721 4.02272 4.09031 4.14565 4.15783 4.20350 4.22018 4.24638 4.40407 4.50311 4.75862 4.83866 5.00357 5.02030 5.03847 5.07540 5.13253 5.14181 5.16407 5.45957 5.46819 5.49107 5.68901 5.88671 7.23560 7.99591 13.93631 14.00257 14.04345 17.37131 17.39196 17.49086 23.59447 23.76837 23.84303 23.84518 23.90389 23.93761 23.94482 23.95799 23.97987 24.04787 24.08719 24.17038 24.17791 35.55982 49.89181 49.90376 49.91118 49.94800 163.35473 189.19585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.090810 -0.085276 -0.130569 -0.161209 0.059033 0.216073 -0.235064 0.190140 0.684336 -0.235302 0.086813 -0.161971 -0.317611 -0.723698 0.540232 -0.767229 -0.328259 -0.394164 -0.510353 -0.158366 0.158824 0.160769 0.193715 0.184602 0.193224 0.133735 0.139196 0.177131 0.147211 0.180871 0.156524 0.154568 0.147584 0.131852 0.131496 0.131949 -0.00000 -1.5542 0.0877 1.4773 2.1461 -107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785 17.4144 -12.8537 -4.5607 -11.2044 6.1400 3.6785 -20.2425 -8.6796 24.7809 10.8639 -39.6295 14.7253 18.4491 8.3726 3.1099 33.9263 -8179.4450 -1333.8491 -1036.3384 -229.6153 -19.5607 -48.8523 11.5479 23.3725 24.1169 -1717.1434 -1757.6285 -380.5072 -66.9111 17.6909 -8.6660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-22T00:00:00.000 0 Wavefunction Isoxathion CONF130 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5554387 RMSD=3.771e-09 Dipole=0.4729016,0.5801771,-0.3907413 Quadrupole=11.1775864,-1.4024403,-9.7751461,6.1704109,9.1129001,-0.7663263 PG=C01 [X(C13H16N1O4P1S1)] 0 -2.0353714975 0.3311441282 2.3488504881 0 -2.4161120669 -0.464182554 0.6341697075 0 -1.2160121226 -1.3991794656 -0.0221327866 0 -2.7756194058 0.5278397834 -0.5759312892 0 -3.587822369 -1.5358214882 0.6097326666 0 1.6481741522 -0.312241547 -1.5780276957 0 0.348569803 -0.8188860054 -1.6062392458 0 2.0359011294 -0.0990672913 -0.2957482382 0 3.3719924099 0.4433010166 -0.0748428525 0 0.005606245 -0.9000928152 -0.3449707286 0 1.0205603717 -0.4619297523 0.5430257438 0 -2.5544898888 1.9684548052 -0.5863095179 0 -4.0115153808 -2.2184392864 -0.6140435656 0 3.8108188665 0.7226868286 1.2281880865 0 4.2312878659 0.6931983264 -1.1550396996 0 5.0821293178 1.2410921543 1.4445628899 0 5.50267544 1.2117715794 -0.9314880338 0 -1.1210396616 2.3132047236 -0.9417225023 0 -5.1599713278 -3.1289344333 -0.2400271935 0 5.9327599957 1.4872393062 0.3660426494 0 0.9689803339 -0.4243984371 1.6159675208 0 -3.2541037688 2.3309813933 -1.3396839928 0 -2.8384012426 2.3723468805 0.3881289441 0 -4.3080168137 -1.4596275815 -1.3417208159 0 -3.1570200909 -2.7739019276 -1.0061490673 0 3.1562517563 0.5369780071 2.071564687 0 3.8979245301 0.4781762178 -2.1623324176 0 -0.8284705357 1.8331485155 -1.8771565715 0 -1.0266691631 3.3971536659 -1.0546894501 0 -0.435250495 1.9923486646 -0.1548820734 0 -4.843417554 -3.8622090514 0.5042935702 0 -5.9923494528 -2.5529435769 0.1691609269 0 -5.5079488435 -3.6623599884 -1.1290145326 0 5.4101429255 1.4537629491 2.455487386 0 6.1595008877 1.400531198 -1.7728304507 0 6.9239830575 1.8912045451 0.5368848367 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0354,.3311,2.3489;-2.4161,-.4642,.6342;-1.216,-1.3992,-.0221;-2.7756,.5278,-.5759;-3.5878,-1.5358,.6097;1.6482,-.3122,-1.578;.3486,-.8189,-1.6062;2.0359,-.0991,-.2957;3.372,.4433,-.0748;.0056,-.9001,-.345;1.0206,-.4619,.543;-2.5545,1.9685,-.5863;-4.0115,-2.2184,-.614;3.8108,.7227,1.2282;4.2313,.6932,-1.155;5.0821,1.2411,1.4446;5.5027,1.2118,-.9315;-1.121,2.3132,-.9417;-5.16,-3.1289,-.24;5.9328,1.4872,.366;.969,-.4244,1.616;-3.2541,2.331,-1.3397;-2.8384,2.3723,.3881;-4.308,-1.4596,-1.3417;-3.157,-2.7739,-1.0061;3.1563,.537,2.0716;3.8979,.4782,-2.1623;-.8285,1.8331,-1.8772;-1.0267,3.3972,-1.0547;-.4353,1.9923,-.1549;-4.8434,-3.8622,.5043;-5.9923,-2.5529,.1692;-5.5079,-3.6624,-1.129;5.4101,1.4538,2.4555;6.1595,1.4005,-1.7728;6.924,1.8912,.5369; oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF130 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 35 36 32 31 16 16 16 16 14 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1870.2881602538 36 36 36 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 -0.0368075380 0.000000 1.928118 0.000000 3.047447 1.656862 0.000000 3.023409 1.605521 2.540171 0.000000 2.986670 1.588053 2.458335 2.514790 0.000000 5.422437 4.629830 3.435958 4.613012 5.805093 0.000000 4.759042 3.576131 2.300880 3.554682 4.573807 1.395154 0.000000 4.873833 4.562727 3.512847 4.860272 5.874557 1.356472 2.254465 0.000000 5.926757 5.901557 4.944421 6.168579 7.268053 2.408726 3.616542 1.458802 0.000000 3.596972 2.648293 1.358552 3.134892 3.772047 2.136359 1.309587 2.183154 3.634588 0.000000 3.637126 3.437882 2.490000 4.079545 4.732323 2.217019 2.279984 1.366063 2.594309 1.417976 0.000000 3.400799 2.725150 3.667530 1.457524 3.844248 4.883387 4.151780 5.042892 6.140919 3.852389 4.468014 0.000000 4.379984 2.679695 2.972606 3.011800 1.463937 6.049375 4.685461 6.415941 7.867133 4.236473 5.453982 4.433258 0.000000 5.965495 6.366803 5.597736 6.831836 7.760363 3.690929 4.732610 2.479515 1.403038 4.425820 3.107782 6.735094 8.557625 0.000000 7.188835 6.980596 5.944291 7.032742 8.319942 2.803980 4.191119 2.487125 1.402734 4.588156 3.811367 6.927952 8.758659 2.420215 0.000000 7.232189 7.732291 6.984899 8.144651 9.142005 4.831247 5.996456 3.755558 2.422732 5.792943 4.495486 7.935455 9.944878 1.389889 2.789633 0.000000 8.267906 8.244228 7.265312 8.314105 9.620903 4.194974 5.580651 3.760450 2.421611 5.917917 5.006478 8.099977 10.118643 2.786716 1.391158 2.413159 0.000000 3.948726 3.445944 3.825763 2.461497 4.827736 3.868643 3.522971 4.025247 4.943213 3.456982 3.806875 1.516559 5.384981 5.617961 5.596189 6.732242 6.714675 0.000000 5.332687 3.923504 4.312116 4.378352 2.394108 7.488314 6.127551 7.807931 9.251084 5.626894 6.776803 5.735139 1.512561 9.872473 10.180457 11.262131 11.533078 6.813386 0.000000 8.292117 8.578089 7.719264 8.811563 9.991985 5.037382 6.355414 4.259090 2.800307 6.429311 5.287749 8.554061 10.657450 2.414636 2.416444 1.395481 1.394432 7.221396 12.030173 0.000000 3.183409 3.524821 2.899614 4.442207 4.797105 3.267337 3.305018 2.213327 3.063692 2.235991 1.074836 4.794853 5.744290 3.089049 4.423817 4.440859 5.451695 4.290039 6.951495 5.464044 0.000000 4.369204 3.522963 4.450153 2.015834 4.343243 5.574564 4.792909 5.914312 7.004878 4.696276 5.442215 1.090164 4.668774 7.687243 7.664693 8.856222 8.837445 2.169943 5.886617 9.381891 5.844864 0.000000 2.942073 2.878326 4.126121 2.082201 3.985539 5.585888 4.931354 5.507667 6.519551 4.397121 4.790480 1.092367 4.843125 6.902116 7.428419 8.070353 8.524194 2.172863 6.004029 8.815734 4.881140 1.777599 0.000000 4.689573 2.911075 3.362359 2.623872 2.081503 6.070300 4.707900 6.571946 8.013031 4.462503 5.739460 3.923933 1.092347 8.791042 8.808475 10.160320 10.176166 4.954905 2.173969 10.792312 6.137289 3.934394 4.453782 0.000000 4.706955 2.928207 2.574036 3.351425 2.080747 5.429246 4.058492 5.884373 7.337965 3.735040 5.019695 4.798881 1.091993 8.109820 8.162723 9.487347 9.533179 5.479783 2.173662 10.132341 5.423978 5.116689 5.341293 1.778966 0.000000 5.203096 5.841204 5.220054 6.495877 7.205275 4.039183 4.821586 2.695164 2.159256 4.222722 2.809880 6.459566 8.135214 1.083619 3.404568 2.144274 3.870320 5.525405 9.377736 3.394230 2.432277 7.479821 6.491410 8.447027 7.764770 0.000000 7.454958 6.969614 5.852971 6.859688 8.232675 2.455107 3.819624 2.698977 2.153006 4.511382 4.059801 6.807234 8.498716 3.400441 1.082591 3.872218 2.151364 5.481534 9.937403 3.398742 4.865070 7.433784 7.447874 8.471479 7.853981 4.298770 0.000000 4.644541 3.755675 3.746898 2.681120 5.014838 3.290280 2.914122 3.799860 4.777437 3.242512 3.813605 2.159569 5.304959 5.692038 5.236611 6.805846 6.431470 1.091370 6.787073 7.132029 4.530923 2.533853 3.076049 4.820405 5.235046 5.757644 4.925047 0.000000 4.690627 4.437647 4.909871 3.394260 5.802073 4.603073 4.468834 4.709447 5.388281 4.476117 4.651491 2.143548 6.374822 5.980434 5.913337 6.943506 6.886466 1.093898 7.767734 7.355264 5.071419 2.485842 2.532652 5.868386 6.528605 5.954066 5.830860 1.778158 0.000000 3.404213 3.252839 3.482768 2.792740 4.792842 3.417183 3.259425 3.240440 4.111089 2.932014 2.937676 2.162840 5.543576 4.642632 4.946179 5.793452 6.039154 1.091958 6.968341 6.409216 3.308843 3.076420 2.492868 5.321940 5.554262 4.469235 5.009888 1.773752 1.770002 0.000000 5.373241 4.177950 4.416074 4.971439 2.645698 7.686293 6.377531 7.882026 9.293319 5.745295 6.778616 6.358085 2.155161 9.820443 10.288605 11.200191 11.612424 7.354101 1.091747 12.031696 6.843853 6.654456 6.550059 3.076820 2.511929 9.263039 10.117356 7.363980 8.348434 7.358145 0.000000 5.359728 4.167569 4.917435 4.515943 2.647714 8.151749 6.809277 8.407762 9.835035 6.242733 7.327552 5.729979 2.156155 10.390063 10.808039 11.775629 12.145786 6.974462 1.091812 12.592461 7.421864 5.798907 5.852677 2.512982 3.077218 9.841934 10.603823 7.077490 7.845983 7.186518 1.773847 0.000000 6.332647 4.785040 4.976735 5.032822 3.351461 7.914228 6.527779 8.384573 9.839771 6.216441 7.460557 6.381499 2.142292 10.565248 10.668847 11.950602 12.042841 7.415351 1.093586 12.635006 7.744026 6.406586 6.770960 2.517362 2.516211 10.146256 10.328709 7.256573 8.362065 7.658781 1.774609 1.775023 0.000000 7.530427 8.261113 7.627831 8.778014 9.659597 5.791410 6.876197 4.622346 3.402596 6.526271 5.157114 8.541242 10.567627 2.144428 3.873508 1.083877 3.396870 7.411884 11.831916 2.154073 4.894508 9.499579 8.553143 10.832786 10.161317 2.463314 4.956091 7.605001 7.584897 6.424385 11.713335 12.300318 12.578875 0.000000 9.235138 9.100107 8.080935 9.057071 10.455099 4.829452 6.222579 4.629756 3.401420 6.723249 5.936384 8.812718 10.857684 3.870645 2.144759 3.396729 1.083931 7.384442 12.288043 2.152605 6.461875 9.469388 9.304645 10.859802 10.237737 4.954251 2.473293 7.002127 7.492881 6.816066 12.407495 12.925508 12.734864 4.294536 0.000000 9.272920 9.633000 8.797650 9.857962 11.056576 6.096080 7.427895 5.343015 3.884234 7.512187 6.355130 9.545103 11.738779 3.396340 3.398299 2.153822 2.153570 8.190650 13.108293 1.083927 6.479853 10.358975 9.775366 11.870765 11.214758 4.287770 4.294118 8.119822 8.247052 7.392367 13.098647 13.664455 13.717515 2.482761 2.481930 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8705,2.2117,-.936;2.3961,.4953,-.2321;1.4508,-.7946,-.6656;2.4687,.3433,1.3646;3.7965,-.0619,-.7323;-1.63,-1.6324,.6043;-.2462,-1.7923,.5254;-2.0278,-.6215,-.2081;-3.4511,-.3038,-.2444;.1361,-.8815,-.3344;-.9344,-.1017,-.8408;1.8961,1.271,2.332;4.3473,-1.3408,-.2803;-3.9144,.7586,-1.035;-4.3711,-1.0501,.5068;-5.2692,1.067,-1.0722;-5.7258,-.7365,.4648;.4139,1.0237,2.5367;5.6946,-1.505,-.9478;-6.1798,.3207,-.323;-.8682,.7076,-1.5451;2.4654,1.0784,3.2416;2.0938,2.2915,1.9966;4.4284,-1.3105,.8086;3.6486,-2.1306,-.5641;-3.2143,1.3451,-1.6182;-4.0189,-1.8718,1.1175;.2276,-.0212,2.7905;.0503,1.6568,3.3513;-.1516,1.2707,1.6358;5.5882,-1.5091,-2.0343;6.3672,-.6924,-.6658;6.143,-2.453,-.6377;-5.6155,1.8904,-1.6859;-6.4288,-1.3198,1.0483;-7.2359,.5625,-.3537; 0.6524959 0.1329799 0.1294389 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= 552 RedAO= T EigKep= 1.13D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.54D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55543868706 -1600.55543869 1 1.596048043029e+03 -7.508920648735e+03 2.442065814303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7549081964 LenY= 7548754208 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4986 275.61 0.2485 0.000 80 83 0.22939 81 83 -0.35972 82 83 0.56003 -1600.39011780 2 Singlet-A 4.5655 271.57 0.1345 0.000 80 83 0.18763 81 83 0.60495 82 83 0.30913 3 Singlet-A 4.7354 261.82 0.2172 0.000 80 83 0.63077 82 83 -0.28115 4 Singlet-A 4.7491 261.07 0.0097 0.000 79 83 0.53961 80 84 -0.10529 82 84 0.41791 5 Singlet-A 5.5439 223.64 0.0501 0.000 77 84 0.10764 79 83 -0.37337 80 84 0.15895 81 84 -0.12258 82 84 0.53910 6 Singlet-A 5.5866 221.93 0.0186 0.000 78 83 0.64808 82 86 -0.10129 82 87 -0.18816 7 Singlet-A 5.6505 219.42 0.0076 0.000 81 84 0.68680 8 Singlet-A 5.7748 214.70 0.0247 0.000 79 83 0.17128 80 84 0.66796 9 Singlet-A 5.8973 210.24 0.0115 0.000 80 86 -0.10978 82 85 0.65984 82 86 0.14316 10 Singlet-A 5.9033 210.02 0.0018 0.000 75 83 0.47231 76 83 0.48654 PT8310S 2024-09-22T11:07:27.000 -88.81598 -77.21495 -19.22154 -19.18387 -19.16611 -19.16610 -14.36957 -10.28242 -10.26282 -10.24429 -10.24265 -10.21219 -10.19805 -10.19488 -10.19449 -10.19394 -10.19364 -10.19312 -10.17495 -10.17108 -7.90402 -6.69483 -5.86859 -5.86066 -5.86031 -4.85735 -4.85685 -4.85492 -1.16185 -1.11839 -1.06989 -1.05013 -0.89283 -0.87301 -0.82432 -0.79673 -0.77373 -0.76918 -0.76673 -0.74045 -0.67350 -0.66047 -0.64824 -0.64385 -0.62605 -0.60906 -0.57101 -0.55986 -0.53783 -0.53232 -0.50735 -0.49909 -0.49810 -0.48794 -0.48337 -0.47165 -0.46277 -0.45375 -0.44709 -0.44320 -0.43126 -0.42222 -0.41397 -0.40470 -0.40145 -0.39412 -0.39045 -0.38779 -0.37851 -0.36673 -0.36417 -0.36266 -0.34309 -0.34118 -0.32585 -0.31845 -0.31288 -0.29736 -0.27609 -0.25998 -0.25556 -0.24703 -0.06861 -0.03250 -0.00536 -0.00073 0.00230 0.00832 0.01220 0.01807 0.02038 0.02265 0.02697 0.03234 0.03740 0.03947 0.04304 0.04571 0.04734 0.05007 0.05094 0.05888 0.06038 0.06485 0.07052 0.07405 0.07521 0.07842 0.07866 0.08416 0.08734 0.09205 0.09392 0.09657 0.10043 0.10221 0.10667 0.11448 0.11790 0.12002 0.12418 0.12758 0.12886 0.13108 0.13423 0.13900 0.14300 0.14516 0.14802 0.15206 0.15284 0.15619 0.15824 0.16204 0.16250 0.17096 0.17246 0.17609 0.17772 0.18340 0.18534 0.18716 0.18877 0.19450 0.19672 0.19905 0.20301 0.20598 0.20657 0.21255 0.21445 0.21676 0.21863 0.22285 0.22644 0.22957 0.23043 0.23662 0.23688 0.24639 0.24786 0.24857 0.25258 0.25698 0.26323 0.26680 0.27112 0.27459 0.28079 0.28653 0.28733 0.29104 0.29292 0.30066 0.30080 0.30816 0.31008 0.31390 0.31874 0.32320 0.32700 0.33363 0.33622 0.33960 0.34113 0.34384 0.34846 0.35140 0.35959 0.36593 0.37175 0.37901 0.38641 0.38906 0.39638 0.40302 0.40596 0.41321 0.42267 0.42545 0.43735 0.44627 0.45037 0.45358 0.45992 0.46865 0.47292 0.47934 0.48982 0.49582 0.50269 0.51061 0.51923 0.52111 0.52873 0.53231 0.53283 0.54044 0.54679 0.55413 0.55649 0.55913 0.57044 0.58148 0.58230 0.58780 0.59192 0.60541 0.61275 0.61670 0.62010 0.62426 0.63167 0.63839 0.64416 0.65770 0.66239 0.66545 0.66867 0.67968 0.68593 0.69380 0.69761 0.69995 0.70441 0.70729 0.71444 0.72322 0.72695 0.73535 0.73665 0.74810 0.75245 0.76963 0.77260 0.79095 0.79935 0.81152 0.81689 0.82013 0.83031 0.83438 0.83820 0.84311 0.85420 0.85843 0.86242 0.87023 0.87161 0.88714 0.89137 0.90155 0.90606 0.91569 0.92694 0.93276 0.94667 0.94688 0.97121 0.97692 0.98862 0.99110 0.99710 1.00952 1.01361 1.02051 1.03930 1.04135 1.05183 1.06006 1.06511 1.07076 1.07455 1.08194 1.09596 1.10336 1.10929 1.11480 1.12184 1.14775 1.15662 1.17119 1.18701 1.20255 1.21566 1.23039 1.24179 1.25021 1.25794 1.26759 1.27431 1.28259 1.28303 1.29660 1.31263 1.31925 1.35138 1.37845 1.41531 1.43974 1.44598 1.44937 1.46381 1.47823 1.48737 1.50079 1.50274 1.51506 1.51786 1.52406 1.53923 1.54332 1.54690 1.55099 1.55551 1.55690 1.56341 1.57325 1.59126 1.60595 1.61699 1.61947 1.62807 1.63237 1.63566 1.64022 1.64667 1.64911 1.65439 1.65568 1.66855 1.69570 1.69901 1.70960 1.72339 1.73642 1.74560 1.75803 1.76195 1.76268 1.79056 1.79345 1.80276 1.81835 1.83149 1.83286 1.84664 1.85320 1.85541 1.86181 1.88158 1.88499 1.90239 1.90941 1.91257 1.92576 1.93495 1.94399 1.95243 1.95845 1.96496 1.96798 1.97334 2.00166 2.01455 2.02421 2.03405 2.03905 2.06333 2.07043 2.08910 2.09660 2.11583 2.12281 2.12921 2.14405 2.17035 2.17650 2.19370 2.25496 2.26897 2.28270 2.30987 2.32315 2.32884 2.33449 2.34543 2.35760 2.38989 2.39738 2.40658 2.41854 2.43571 2.45308 2.46237 2.46553 2.48846 2.50094 2.50921 2.51694 2.55006 2.57391 2.58052 2.60493 2.61681 2.62187 2.62911 2.63089 2.64531 2.65030 2.65416 2.66691 2.69187 2.69999 2.70698 2.71148 2.72106 2.74455 2.74748 2.76905 2.77734 2.77881 2.78505 2.79073 2.81965 2.82889 2.83348 2.83746 2.84322 2.85109 2.86506 2.86894 2.88262 2.89433 2.90341 2.91382 2.92359 2.93896 2.94989 2.96043 2.97582 2.99001 3.03623 3.05404 3.06960 3.09089 3.09725 3.12541 3.13208 3.17019 3.18704 3.20536 3.21234 3.23548 3.27285 3.30113 3.31121 3.32722 3.35592 3.36316 3.40631 3.41477 3.46546 3.48349 3.51682 3.54748 3.58793 3.64398 3.74436 3.79014 3.80226 3.80677 3.80904 3.81562 3.83123 3.84767 3.93335 3.96411 3.98106 3.98721 4.02272 4.09031 4.14565 4.15783 4.20350 4.22018 4.24638 4.40407 4.50311 4.75862 4.83866 5.00357 5.02030 5.03847 5.07540 5.13253 5.14181 5.16407 5.45957 5.46819 5.49107 5.68901 5.88671 7.23560 7.99591 13.93631 14.00257 14.04345 17.37131 17.39196 17.49086 23.59447 23.76837 23.84303 23.84518 23.90389 23.93761 23.94482 23.95799 23.97987 24.04787 24.08719 24.17038 24.17791 35.55982 49.89181 49.90376 49.91118 49.94800 163.35473 189.19585 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.090810 -0.085276 -0.130569 -0.161209 0.059033 0.216073 -0.235063 0.190140 0.684336 -0.235302 0.086813 -0.161971 -0.317611 -0.723698 0.540232 -0.767229 -0.328259 -0.394164 -0.510353 -0.158366 0.158824 0.160769 0.193715 0.184602 0.193224 0.133735 0.139196 0.177131 0.147211 0.180871 0.156524 0.154568 0.147584 0.131852 0.131496 0.131949 0.00000 -1.5542 0.0877 1.4773 2.1461 -107.9076 -138.1756 -129.8827 -11.2044 6.1400 3.6785 17.4144 -12.8537 -4.5607 -11.2044 6.1400 3.6785 -20.2425 -8.6796 24.7809 10.8639 -39.6295 14.7253 18.4491 8.3726 3.1100 33.9263 -8179.4447 -1333.8491 -1036.3384 -229.6154 -19.5607 -48.8523 11.5479 23.3726 24.1169 -1717.1434 -1757.6285 -380.5072 -66.9111 17.6909 -8.6660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-22T00:00:00.000 0 Electronic spectrum Isoxathion CONF130 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5554387 RMSD=7.952e-09 PG=C01 [X(C13H16N1O4P1S1)] 0 -2.0353714975 0.3311441282 2.3488504881 0 -2.4161120669 -0.464182554 0.6341697075 0 -1.2160121226 -1.3991794656 -0.0221327866 0 -2.7756194058 0.5278397834 -0.5759312892 0 -3.587822369 -1.5358214882 0.6097326666 0 1.6481741522 -0.312241547 -1.5780276957 0 0.348569803 -0.8188860054 -1.6062392458 0 2.0359011294 -0.0990672913 -0.2957482382 0 3.3719924099 0.4433010166 -0.0748428525 0 0.005606245 -0.9000928152 -0.3449707286 0 1.0205603717 -0.4619297523 0.5430257438 0 -2.5544898888 1.9684548052 -0.5863095179 0 -4.0115153808 -2.2184392864 -0.6140435656 0 3.8108188665 0.7226868286 1.2281880865 0 4.2312878659 0.6931983264 -1.1550396996 0 5.0821293178 1.2410921543 1.4445628899 0 5.50267544 1.2117715794 -0.9314880338 0 -1.1210396616 2.3132047236 -0.9417225023 0 -5.1599713278 -3.1289344333 -0.2400271935 0 5.9327599957 1.4872393062 0.3660426494 0 0.9689803339 -0.4243984371 1.6159675208 0 -3.2541037688 2.3309813933 -1.3396839928 0 -2.8384012426 2.3723468805 0.3881289441 0 -4.3080168137 -1.4596275815 -1.3417208159 0 -3.1570200909 -2.7739019276 -1.0061490673 0 3.1562517563 0.5369780071 2.071564687 0 3.8979245301 0.4781762178 -2.1623324176 0 -0.8284705357 1.8331485155 -1.8771565715 0 -1.0266691631 3.3971536659 -1.0546894501 0 -0.435250495 1.9923486646 -0.1548820734 0 -4.843417554 -3.8622090514 0.5042935702 0 -5.9923494528 -2.5529435769 0.1691609269 0 -5.5079488435 -3.6623599884 -1.1290145326 0 5.4101429255 1.4537629491 2.455487386 0 6.1595008877 1.400531198 -1.7728304507 0 6.9239830575 1.8912045451 0.5368848367 Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0354,.3311,2.3489;-2.4161,-.4642,.6342;-1.216,-1.3992,-.0221;-2.7756,.5278,-.5759;-3.5878,-1.5358,.6097;1.6482,-.3122,-1.578;.3486,-.8189,-1.6062;2.0359,-.0991,-.2957;3.372,.4433,-.0748;.0056,-.9001,-.345;1.0206,-.4619,.543;-2.5545,1.9685,-.5863;-4.0115,-2.2184,-.614;3.8108,.7227,1.2282;4.2313,.6932,-1.155;5.0821,1.2411,1.4446;5.5027,1.2118,-.9315;-1.121,2.3132,-.9417;-5.16,-3.1289,-.24;5.9328,1.4872,.366;.969,-.4244,1.616;-3.2541,2.331,-1.3397;-2.8384,2.3723,.3881;-4.308,-1.4596,-1.3417;-3.157,-2.7739,-1.0061;3.1563,.537,2.0716;3.8979,.4782,-2.1623;-.8285,1.8331,-1.8772;-1.0267,3.3972,-1.0547;-.4353,1.9923,-.1549;-4.8434,-3.8622,.5043;-5.9923,-2.5529,.1692;-5.5079,-3.6624,-1.129;5.4101,1.4538,2.4555;6.1595,1.4005,-1.7728;6.924,1.8912,.5369; oldchk=opt-b3lyp-pople.chk #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 Isoxathion CONF130 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 35 36 32 31 16 16 16 16 14 12 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 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 0 2 0 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 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1060 A 940 A 940 1364 1060 82 82 1870.2881602538 36 36 36 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 -0.0368075380 0.000000 1.928118 0.000000 3.047447 1.656862 0.000000 3.023409 1.605521 2.540171 0.000000 2.986670 1.588053 2.458335 2.514790 0.000000 5.422437 4.629830 3.435958 4.613012 5.805093 0.000000 4.759042 3.576131 2.300880 3.554682 4.573807 1.395154 0.000000 4.873833 4.562727 3.512847 4.860272 5.874557 1.356472 2.254465 0.000000 5.926757 5.901557 4.944421 6.168579 7.268053 2.408726 3.616542 1.458802 0.000000 3.596972 2.648293 1.358552 3.134892 3.772047 2.136359 1.309587 2.183154 3.634588 0.000000 3.637126 3.437882 2.490000 4.079545 4.732323 2.217019 2.279984 1.366063 2.594309 1.417976 0.000000 3.400799 2.725150 3.667530 1.457524 3.844248 4.883387 4.151780 5.042892 6.140919 3.852389 4.468014 0.000000 4.379984 2.679695 2.972606 3.011800 1.463937 6.049375 4.685461 6.415941 7.867133 4.236473 5.453982 4.433258 0.000000 5.965495 6.366803 5.597736 6.831836 7.760363 3.690929 4.732610 2.479515 1.403038 4.425820 3.107782 6.735094 8.557625 0.000000 7.188835 6.980596 5.944291 7.032742 8.319942 2.803980 4.191119 2.487125 1.402734 4.588156 3.811367 6.927952 8.758659 2.420215 0.000000 7.232189 7.732291 6.984899 8.144651 9.142005 4.831247 5.996456 3.755558 2.422732 5.792943 4.495486 7.935455 9.944878 1.389889 2.789633 0.000000 8.267906 8.244228 7.265312 8.314105 9.620903 4.194974 5.580651 3.760450 2.421611 5.917917 5.006478 8.099977 10.118643 2.786716 1.391158 2.413159 0.000000 3.948726 3.445944 3.825763 2.461497 4.827736 3.868643 3.522971 4.025247 4.943213 3.456982 3.806875 1.516559 5.384981 5.617961 5.596189 6.732242 6.714675 0.000000 5.332687 3.923504 4.312116 4.378352 2.394108 7.488314 6.127551 7.807931 9.251084 5.626894 6.776803 5.735139 1.512561 9.872473 10.180457 11.262131 11.533078 6.813386 0.000000 8.292117 8.578089 7.719264 8.811563 9.991985 5.037382 6.355414 4.259090 2.800307 6.429311 5.287749 8.554061 10.657450 2.414636 2.416444 1.395481 1.394432 7.221396 12.030173 0.000000 3.183409 3.524821 2.899614 4.442207 4.797105 3.267337 3.305018 2.213327 3.063692 2.235991 1.074836 4.794853 5.744290 3.089049 4.423817 4.440859 5.451695 4.290039 6.951495 5.464044 0.000000 4.369204 3.522963 4.450153 2.015834 4.343243 5.574564 4.792909 5.914312 7.004878 4.696276 5.442215 1.090164 4.668774 7.687243 7.664693 8.856222 8.837445 2.169943 5.886617 9.381891 5.844864 0.000000 2.942073 2.878326 4.126121 2.082201 3.985539 5.585888 4.931354 5.507667 6.519551 4.397121 4.790480 1.092367 4.843125 6.902116 7.428419 8.070353 8.524194 2.172863 6.004029 8.815734 4.881140 1.777599 0.000000 4.689573 2.911075 3.362359 2.623872 2.081503 6.070300 4.707900 6.571946 8.013031 4.462503 5.739460 3.923933 1.092347 8.791042 8.808475 10.160320 10.176166 4.954905 2.173969 10.792312 6.137289 3.934394 4.453782 0.000000 4.706955 2.928207 2.574036 3.351425 2.080747 5.429246 4.058492 5.884373 7.337965 3.735040 5.019695 4.798881 1.091993 8.109820 8.162723 9.487347 9.533179 5.479783 2.173662 10.132341 5.423978 5.116689 5.341293 1.778966 0.000000 5.203096 5.841204 5.220054 6.495877 7.205275 4.039183 4.821586 2.695164 2.159256 4.222722 2.809880 6.459566 8.135214 1.083619 3.404568 2.144274 3.870320 5.525405 9.377736 3.394230 2.432277 7.479821 6.491410 8.447027 7.764770 0.000000 7.454958 6.969614 5.852971 6.859688 8.232675 2.455107 3.819624 2.698977 2.153006 4.511382 4.059801 6.807234 8.498716 3.400441 1.082591 3.872218 2.151364 5.481534 9.937403 3.398742 4.865070 7.433784 7.447874 8.471479 7.853981 4.298770 0.000000 4.644541 3.755675 3.746898 2.681120 5.014838 3.290280 2.914122 3.799860 4.777437 3.242512 3.813605 2.159569 5.304959 5.692038 5.236611 6.805846 6.431470 1.091370 6.787073 7.132029 4.530923 2.533853 3.076049 4.820405 5.235046 5.757644 4.925047 0.000000 4.690627 4.437647 4.909871 3.394260 5.802073 4.603073 4.468834 4.709447 5.388281 4.476117 4.651491 2.143548 6.374822 5.980434 5.913337 6.943506 6.886466 1.093898 7.767734 7.355264 5.071419 2.485842 2.532652 5.868386 6.528605 5.954066 5.830860 1.778158 0.000000 3.404213 3.252839 3.482768 2.792740 4.792842 3.417183 3.259425 3.240440 4.111089 2.932014 2.937676 2.162840 5.543576 4.642632 4.946179 5.793452 6.039154 1.091958 6.968341 6.409216 3.308843 3.076420 2.492868 5.321940 5.554262 4.469235 5.009888 1.773752 1.770002 0.000000 5.373241 4.177950 4.416074 4.971439 2.645698 7.686293 6.377531 7.882026 9.293319 5.745295 6.778616 6.358085 2.155161 9.820443 10.288605 11.200191 11.612424 7.354101 1.091747 12.031696 6.843853 6.654456 6.550059 3.076820 2.511929 9.263039 10.117356 7.363980 8.348434 7.358145 0.000000 5.359728 4.167569 4.917435 4.515943 2.647714 8.151749 6.809277 8.407762 9.835035 6.242733 7.327552 5.729979 2.156155 10.390063 10.808039 11.775629 12.145786 6.974462 1.091812 12.592461 7.421864 5.798907 5.852677 2.512982 3.077218 9.841934 10.603823 7.077490 7.845983 7.186518 1.773847 0.000000 6.332647 4.785040 4.976735 5.032822 3.351461 7.914228 6.527779 8.384573 9.839771 6.216441 7.460557 6.381499 2.142292 10.565248 10.668847 11.950602 12.042841 7.415351 1.093586 12.635006 7.744026 6.406586 6.770960 2.517362 2.516211 10.146256 10.328709 7.256573 8.362065 7.658781 1.774609 1.775023 0.000000 7.530427 8.261113 7.627831 8.778014 9.659597 5.791410 6.876197 4.622346 3.402596 6.526271 5.157114 8.541242 10.567627 2.144428 3.873508 1.083877 3.396870 7.411884 11.831916 2.154073 4.894508 9.499579 8.553143 10.832786 10.161317 2.463314 4.956091 7.605001 7.584897 6.424385 11.713335 12.300318 12.578875 0.000000 9.235138 9.100107 8.080935 9.057071 10.455099 4.829452 6.222579 4.629756 3.401420 6.723249 5.936384 8.812718 10.857684 3.870645 2.144759 3.396729 1.083931 7.384442 12.288043 2.152605 6.461875 9.469388 9.304645 10.859802 10.237737 4.954251 2.473293 7.002127 7.492881 6.816066 12.407495 12.925508 12.734864 4.294536 0.000000 9.272920 9.633000 8.797650 9.857962 11.056576 6.096080 7.427895 5.343015 3.884234 7.512187 6.355130 9.545103 11.738779 3.396340 3.398299 2.153822 2.153570 8.190650 13.108293 1.083927 6.479853 10.358975 9.775366 11.870765 11.214758 4.287770 4.294118 8.119822 8.247052 7.392367 13.098647 13.664455 13.717515 2.482761 2.481930 0.000000 C13H16NO4PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;7;3;4;5;6;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8705,2.2117,-.936;2.3961,.4953,-.2321;1.4508,-.7946,-.6656;2.4687,.3433,1.3646;3.7965,-.0619,-.7323;-1.63,-1.6324,.6043;-.2462,-1.7923,.5254;-2.0278,-.6215,-.2081;-3.4511,-.3038,-.2444;.1361,-.8815,-.3344;-.9344,-.1017,-.8408;1.8961,1.271,2.332;4.3473,-1.3408,-.2803;-3.9144,.7586,-1.035;-4.3711,-1.0501,.5068;-5.2692,1.067,-1.0722;-5.7258,-.7365,.4648;.4139,1.0237,2.5367;5.6946,-1.505,-.9478;-6.1798,.3207,-.323;-.8682,.7076,-1.5451;2.4654,1.0784,3.2416;2.0938,2.2915,1.9966;4.4284,-1.3105,.8086;3.6486,-2.1306,-.5641;-3.2143,1.3451,-1.6182;-4.0189,-1.8718,1.1175;.2276,-.0212,2.7905;.0503,1.6568,3.3513;-.1516,1.2707,1.6358;5.5882,-1.5091,-2.0343;6.3672,-.6924,-.6658;6.143,-2.453,-.6377;-5.6155,1.8904,-1.6859;-6.4288,-1.3198,1.0483;-7.2359,.5625,-.3537; 0.6524959 0.1329799 0.1294389 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= 940 RedAO= T EigKep= 1.43D-06 NBF= 940 NBsUse= 937 1.00D-06 EigRej= 9.16D-07 NBFU= 937 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= 1026 1026 1026 1026 1026 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55998008515 -1600.65523050487 -0.095250419721 -1600.65144051025 0.003789994626 -1600.65777376165 -0.006333251397 -1600.65786106068 -0.000087299033 -1600.65788964295 -0.000028582275 -1600.65789166846 -0.000002025511 -1600.65789197617 -0.000000307702 -1600.65789200404 -0.000000027871 -1600.65789200536 -0.000000001326 -1600.65789200557 -0.000000000205 -1600.65789200569 -0.000000000125 -1600.65789201 12 1.595631535481e+03 -7.509321158421e+03 2.442780378218e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7547481836 LenY= 7546357176 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. PT7517.700S 2024-09-22T11:23:11.000 -88.81226 -77.19915 -19.21955 -19.18164 -19.16483 -19.16399 -14.36663 -10.27834 -10.25933 -10.24108 -10.24092 -10.21009 -10.19587 -10.19300 -10.19244 -10.19193 -10.19124 -10.18992 -10.17406 -10.16841 -7.89975 -6.67508 -5.86329 -5.85704 -5.85672 -4.83818 -4.83750 -4.83533 -1.15532 -1.11048 -1.06370 -1.04430 -0.88901 -0.86878 -0.82022 -0.79221 -0.77112 -0.76698 -0.76368 -0.73317 -0.66757 -0.65719 -0.64462 -0.64177 -0.62298 -0.60571 -0.56815 -0.55639 -0.53399 -0.52880 -0.50469 -0.49745 -0.49560 -0.48557 -0.48170 -0.46927 -0.46026 -0.45149 -0.44501 -0.44116 -0.42962 -0.42038 -0.41171 -0.40418 -0.39957 -0.39349 -0.38959 -0.38624 -0.37609 -0.36460 -0.36273 -0.36126 -0.34185 -0.33907 -0.32434 -0.31709 -0.31149 -0.29516 -0.27536 -0.25845 -0.25410 -0.24544 -0.06748 -0.03245 -0.00574 -0.00097 0.00359 0.00808 0.01195 0.01884 0.01960 0.02224 0.02606 0.03181 0.03632 0.03889 0.04241 0.04467 0.04648 0.05003 0.05068 0.05765 0.05890 0.06370 0.06921 0.07182 0.07357 0.07744 0.07790 0.08319 0.08606 0.09044 0.09187 0.09444 0.09965 0.10152 0.10532 0.11297 0.11590 0.11734 0.12187 0.12593 0.12799 0.12865 0.13310 0.13643 0.14051 0.14277 0.14529 0.14909 0.15014 0.15266 0.15598 0.15797 0.16015 0.16633 0.17012 0.17253 0.17443 0.17826 0.18036 0.18165 0.18374 0.18662 0.19031 0.19363 0.19602 0.20007 0.20126 0.20713 0.20900 0.21031 0.21430 0.21590 0.21806 0.22145 0.22474 0.22713 0.23018 0.23394 0.23783 0.24124 0.24683 0.25420 0.25620 0.26018 0.26321 0.26443 0.26774 0.27180 0.27946 0.28077 0.28383 0.28676 0.28857 0.29157 0.29622 0.29788 0.29950 0.30435 0.30966 0.31171 0.31611 0.31770 0.32052 0.32413 0.32774 0.32928 0.33110 0.33422 0.33917 0.34218 0.35045 0.35546 0.35697 0.36084 0.36736 0.36913 0.37622 0.37776 0.38195 0.38613 0.39028 0.39135 0.39881 0.40103 0.40529 0.41360 0.41588 0.42087 0.42494 0.42660 0.43194 0.43575 0.43904 0.44047 0.44489 0.44795 0.45337 0.45997 0.46582 0.46811 0.47173 0.47264 0.47989 0.48777 0.48910 0.49053 0.49771 0.49871 0.50663 0.51076 0.51484 0.51739 0.52139 0.52741 0.53372 0.53660 0.54172 0.54614 0.54914 0.55390 0.55629 0.55713 0.56698 0.56891 0.57392 0.57673 0.57861 0.57988 0.58622 0.58887 0.59550 0.60254 0.60674 0.60730 0.60797 0.61543 0.61967 0.62348 0.62542 0.62788 0.63331 0.63677 0.64301 0.64975 0.65321 0.66069 0.66275 0.66678 0.67993 0.68079 0.68781 0.69155 0.69480 0.69692 0.69973 0.70214 0.70916 0.71257 0.71920 0.71987 0.72329 0.73872 0.74017 0.75021 0.75129 0.75873 0.76675 0.76843 0.77684 0.78000 0.79057 0.79645 0.80110 0.80358 0.81430 0.81717 0.82133 0.82852 0.83023 0.83797 0.84083 0.85075 0.85805 0.86093 0.86814 0.87365 0.87732 0.88301 0.88704 0.89180 0.89628 0.90775 0.91957 0.92371 0.92518 0.92971 0.93154 0.93929 0.94946 0.95341 0.96043 0.96694 0.97227 0.98205 0.98518 0.99234 0.99888 1.00338 1.00433 1.01122 1.02065 1.02345 1.03485 1.04923 1.05124 1.05175 1.05488 1.05894 1.06745 1.07520 1.08389 1.08893 1.09175 1.09350 1.10366 1.10624 1.11365 1.11471 1.12054 1.12523 1.12775 1.13229 1.13578 1.13999 1.14596 1.15135 1.15337 1.15944 1.16053 1.16483 1.17196 1.17777 1.17961 1.18123 1.18674 1.19182 1.20053 1.20230 1.20782 1.21388 1.21676 1.22260 1.22691 1.22929 1.23733 1.24141 1.24681 1.24897 1.25682 1.25851 1.26603 1.27223 1.27262 1.27638 1.28123 1.28523 1.29436 1.29459 1.30112 1.30410 1.30853 1.31462 1.31537 1.32070 1.32999 1.33276 1.33775 1.33992 1.35118 1.35797 1.35946 1.36556 1.36658 1.37119 1.37407 1.38606 1.39226 1.39386 1.39926 1.40342 1.41024 1.42084 1.43043 1.43131 1.43223 1.44176 1.44738 1.45757 1.46123 1.46648 1.47339 1.47405 1.48356 1.48530 1.49164 1.49267 1.50036 1.50590 1.51006 1.51917 1.51973 1.53331 1.55233 1.55958 1.57119 1.58099 1.58878 1.60276 1.60822 1.61792 1.62206 1.63122 1.64360 1.64490 1.66470 1.66829 1.67345 1.68860 1.69601 1.70226 1.71260 1.71786 1.72745 1.73280 1.74048 1.74592 1.75619 1.76645 1.78807 1.79033 1.79735 1.81364 1.82629 1.83251 1.84345 1.84943 1.85884 1.87478 1.88451 1.89571 1.90141 1.91096 1.92195 1.93077 1.93977 1.95035 1.96775 1.97895 1.98627 1.98880 1.99106 1.99856 2.00770 2.01599 2.02023 2.02386 2.03804 2.04073 2.05355 2.07006 2.07930 2.08661 2.09194 2.10097 2.10681 2.11823 2.13173 2.14071 2.15119 2.15809 2.17200 2.17965 2.18857 2.19287 2.19692 2.21210 2.21648 2.22155 2.23224 2.24930 2.25969 2.26738 2.28098 2.28968 2.30057 2.32180 2.32976 2.33845 2.34805 2.36284 2.38717 2.39131 2.40374 2.42510 2.44169 2.44874 2.45877 2.48180 2.48992 2.49756 2.51407 2.52188 2.52924 2.53687 2.55876 2.58876 2.60839 2.63885 2.64921 2.66000 2.66572 2.67441 2.69214 2.70304 2.71414 2.73505 2.74932 2.75588 2.78032 2.78761 2.79447 2.80421 2.80895 2.82019 2.82669 2.83250 2.83885 2.85987 2.86693 2.86961 2.87385 2.87628 2.88550 2.90083 2.90463 2.91109 2.91941 2.92693 2.93016 2.93696 2.95237 2.95578 2.97444 2.97928 2.99335 3.00144 3.00885 3.01424 3.03338 3.04816 3.05813 3.06737 3.07863 3.09356 3.09484 3.10588 3.12118 3.12461 3.13499 3.14695 3.15307 3.16022 3.17800 3.19319 3.19659 3.20247 3.21757 3.22343 3.23428 3.24078 3.24317 3.25577 3.25796 3.27038 3.27207 3.28078 3.28807 3.29818 3.30087 3.30488 3.30726 3.33588 3.33810 3.35071 3.35146 3.35850 3.36079 3.37359 3.38730 3.39573 3.40711 3.41672 3.42445 3.43898 3.45306 3.46851 3.47338 3.48768 3.49837 3.52605 3.54732 3.55910 3.56323 3.56431 3.57758 3.58454 3.59666 3.60561 3.62251 3.62628 3.62780 3.63598 3.63942 3.65023 3.66630 3.67070 3.67869 3.69660 3.71794 3.72407 3.72627 3.75445 3.75976 3.76549 3.77675 3.78211 3.78813 3.80340 3.82090 3.82415 3.83734 3.84243 3.86059 3.86828 3.88496 3.91262 3.93119 3.93469 3.95574 3.98201 3.98404 4.00709 4.01984 4.07307 4.07432 4.09464 4.09972 4.11993 4.13264 4.14492 4.15245 4.15826 4.16368 4.17623 4.17928 4.20129 4.21717 4.22620 4.24175 4.25852 4.26543 4.27610 4.28178 4.28645 4.29463 4.30241 4.30418 4.30880 4.31572 4.32162 4.32811 4.33934 4.34503 4.36256 4.37335 4.38581 4.38868 4.39433 4.39672 4.40858 4.43387 4.44363 4.45168 4.46467 4.46713 4.47817 4.48964 4.49446 4.52495 4.53091 4.53821 4.53860 4.54216 4.55233 4.56280 4.58328 4.60181 4.60883 4.62074 4.62789 4.63688 4.66043 4.66598 4.68052 4.69128 4.71417 4.72298 4.73064 4.74233 4.75197 4.75681 4.77446 4.81168 4.82197 4.83049 4.84867 4.89399 4.89931 4.92841 4.96669 4.99704 5.00035 5.05995 5.11086 5.13905 5.14312 5.16068 5.18034 5.20191 5.21552 5.23559 5.24586 5.26458 5.28596 5.29253 5.33353 5.33735 5.35819 5.36304 5.39042 5.42140 5.42314 5.44268 5.45920 5.48678 5.51871 5.55109 5.55673 5.56915 5.57799 5.60504 5.62393 5.64488 5.66160 5.68226 5.72721 5.74556 5.74861 5.75844 5.77728 5.82317 5.82668 5.84696 5.85106 5.86507 5.87706 5.89112 5.90705 5.93310 5.93992 5.94793 5.96201 6.02064 6.03238 6.12934 6.18777 6.27388 6.29698 6.34617 6.36701 6.40123 6.44690 6.53489 6.68219 6.76644 6.91372 6.94530 7.07050 7.07269 7.11797 7.12618 7.15526 7.17056 7.19756 7.19913 7.20573 7.20766 7.22134 7.26781 7.28851 7.29279 7.32803 7.35476 7.36860 7.38948 7.39673 7.41538 7.41749 7.42188 7.43384 7.44586 7.46870 7.47503 7.52565 7.53175 7.54398 7.60225 7.61995 7.62475 7.70649 7.71828 7.74106 7.75099 7.82747 7.84825 7.87299 7.88592 7.89878 7.92473 7.94130 7.96595 7.96866 7.97646 8.02987 8.08891 8.13760 8.17560 8.20613 8.21441 8.22188 8.24789 8.25180 8.26467 8.28540 8.30010 8.36545 8.38122 8.39541 8.44589 8.49403 8.55666 8.61763 8.82263 9.38126 10.31073 10.54277 10.56458 10.94618 11.29458 14.23877 14.29464 14.33708 14.37923 14.39034 14.39688 14.40965 14.42157 14.45060 14.46486 14.47438 14.48604 14.52337 14.55886 14.61094 14.69564 14.75680 14.84417 14.90362 14.92806 14.99186 15.06708 15.24808 17.49901 17.55622 17.84760 24.00277 24.21867 24.24261 24.48812 24.49156 24.57010 24.92484 25.01050 25.26282 25.34439 25.40572 25.56897 25.79193 36.20391 50.17179 50.18662 50.24353 50.28539 164.35642 189.41440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N C 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 H -0.677808 1.199478 -0.782917 -0.615787 -0.502800 -0.491115 -0.567260 0.505984 0.873243 0.897018 -0.206104 0.140065 0.036712 -0.813575 -0.004007 -0.078656 -0.091500 -0.554481 -0.474262 -0.381823 0.182866 0.152072 0.185059 0.186093 0.194770 0.141887 0.151209 0.174665 0.154089 0.209450 0.151121 0.149757 0.150637 0.133312 0.135099 0.137508 -0.00000 -1.3274 -0.0400 1.3905 1.9228 -107.4762 -137.4885 -129.2245 -11.0070 5.7458 3.6011 17.2535 -12.7588 -4.4947 -11.0070 5.7458 3.6011 -10.1181 -8.7612 23.5999 11.5510 -38.7817 13.5116 19.8354 7.3828 2.8326 32.6486 -8194.1904 -1330.4956 -1037.0983 -218.7972 -23.4500 -45.2515 11.1380 21.4526 22.7792 -1716.4974 -1750.6528 -380.7197 -64.0673 15.8767 -8.3498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLAMENCA ALCAMI 2024-09-22T00:00:00.000 0 Single Point Isoxathion CONF130 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.657892 RMSD=3.809e-09 Dipole=0.4009476,0.5003992,-0.4013903 Quadrupole=10.9983707,-1.3556217,-9.642749,6.2348662,8.8186014,-0.8363287 PG=C01 [X(C13H16N1O4P1S1)] 0 -2.0353714975 0.3311441282 2.3488504881 0 -2.4161120669 -0.464182554 0.6341697075 0 -1.2160121226 -1.3991794656 -0.0221327866 0 -2.7756194058 0.5278397834 -0.5759312892 0 -3.587822369 -1.5358214882 0.6097326666 0 1.6481741522 -0.312241547 -1.5780276957 0 0.348569803 -0.8188860054 -1.6062392458 0 2.0359011294 -0.0990672913 -0.2957482382 0 3.3719924099 0.4433010166 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-5.5079488435 -3.6623599884 -1.1290145326 0 5.4101429255 1.4537629491 2.455487386 0 6.1595008877 1.400531198 -1.7728304507 0 6.9239830575 1.8912045451 0.5368848367