Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF49 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:-1.6355,-1.3323,1.9427;-2.2975,-.5741,.3256;-1.2344,-.5669,-.928;-2.762,.9335,.4435;-3.5135,-1.2937,-.41;1.4861,1.4491,-1.1135;.1762,1.1851,-1.3407;2.0609,.4383,-.4529;3.4764,.549,-.1358;-.027,.015,-.8169;1.1323,-.5266,-.2243;-3.2894,1.6981,-.6596;-3.7832,-2.6942,-.2673;4.2016,1.6989,-.4473;4.1265,-.5149,.4891;5.5493,1.776,-.1379;5.4725,-.4327,.7957;-2.7912,3.1171,-.5443;-2.8127,-3.5557,-1.0422;6.1892,.714,.4835;1.2277,-1.4653,.2907;-2.9819,1.2688,-1.6152;-4.3781,1.6495,-.6039;-3.774,-2.9578,.7926;-4.7992,-2.8206,-.6393;3.7174,2.5365,-.9304;3.5793,-1.4155,.7358;-3.225,3.7181,-1.344;-3.0774,3.5653,.4065;-1.7078,3.1554,-.6434;-3.1285,-4.5976,-.9812;-2.778,-3.2743,-2.0939;-1.8054,-3.4929,-.6313;6.1019,2.673,-.3833;5.9636,-1.2665,1.2793;7.242,.7787,.7236; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6489512/Gau-3398492.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6489512/" 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 CONF49 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 1.9048 1.6437 1.5819 1.593 1.3449 1.4421 1.4334 1.3554 1.3374 1.298 1.4548 1.3585 1.3948 1.3947 1.4101 1.075 1.5084 1.0917 1.0912 1.5115 1.0922 1.0893 1.3849 1.0814 1.3829 1.0823 1.3868 1.0818 1.3878 1.0818 1.0903 1.0894 1.0886 1.0904 1.0893 1.0897 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 36 115.1163 114.7198 118.5199 104.0417 98.2509 103.9296 121.2993 123.7573 122.6208 110.5517 105.0188 117.9313 109.0315 133.0348 121.3306 119.552 119.1171 119.8164 127.3444 112.7768 102.6202 129.8085 127.563 108.6308 110.9799 107.5883 110.113 111.5614 107.9523 112.6467 109.3203 104.7686 110.7608 110.9569 108.1359 120.1313 120.3665 119.5022 120.5112 120.0769 119.4117 120.4302 119.506 120.0638 120.1237 119.679 120.1973 109.3282 111.5296 110.7821 107.9886 108.0464 109.0613 109.2658 111.6048 111.5549 108.0655 107.5606 108.6462 119.6865 120.1756 120.1379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -56.202 70.1908 176.8697 179.7657 53.1241 -49.2586 -25.9465 98.5898 -154.6385 -102.035 81.0562 -142.824 -21.6303 96.2648 -74.8201 48.7718 164.4644 -0.1254 179.4105 -0.0964 -177.0356 0.2994 3.205 -176.6166 -177.4328 2.7455 0.256 -178.7437 -179.1479 1.8524 -179.7901 0.2727 0.0323 -179.9048 179.7897 -0.0348 -0.0359 -179.8605 176.7384 -4.231 -0.3529 178.6777 -177.0832 -57.7299 63.9535 61.192 -179.4546 -57.7712 -58.6524 60.701 -177.6156 -174.1196 -54.6644 67.083 63.0918 -177.453 -55.7056 -57.0178 62.4374 -175.8152 -0.0325 -179.9459 179.9051 -0.0082 0.0395 -179.9259 179.8652 -0.1002 0.0356 -179.9755 179.9485 -0.0626 -0.039 179.9721 179.9262 -0.0627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1874.6287856620 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= 1.01D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.28D-07 NBFU= 551 Berny optimization. local minimum Step number 21 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00198 0.00331 0.00625 0.00639 0.01021 0.01509 0.01919 0.02081 0.02162 0.02172 0.02218 0.02234 0.02256 0.02257 0.02261 0.02271 0.02277 0.02287 0.02376 0.02665 0.02756 0.04099 0.05066 0.05238 0.05542 0.05695 0.05719 0.05782 0.05889 0.05953 0.11135 0.11767 0.12668 0.13579 0.13753 0.13919 0.15397 0.15863 0.15968 0.15995 0.15998 0.15999 0.16000 0.16001 0.16001 0.16004 0.16075 0.16123 0.16198 0.19208 0.20880 0.21655 0.21782 0.22000 0.22025 0.22169 0.23511 0.23988 0.24825 0.24943 0.25029 0.25977 0.27289 0.29684 0.31261 0.31777 0.34568 0.34599 0.34626 0.34771 0.34782 0.34857 0.34893 0.34917 0.34939 0.35201 0.35335 0.35746 0.35780 0.35781 0.35797 0.35953 0.36678 0.38562 0.40164 0.41557 0.43239 0.43282 0.43638 0.45664 0.46908 0.47795 0.47961 0.48066 0.50178 0.52398 0.54287 0.54942 0.55797 0.62436 0.75411 -1.11878514e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 3.64338 3.14361 3.00186 3.02332 2.57180 2.77288 2.75343 2.63442 2.56389 2.47565 2.75677 2.58181 2.65071 2.65118 2.67730 2.03091 2.85734 2.06219 2.06322 2.86738 2.06537 2.05951 2.62882 2.04578 2.62649 2.04767 2.63507 2.04833 2.63699 2.04823 2.06693 2.06349 2.06176 2.06700 2.06321 2.06279 2.04833 2.01230 2.01025 2.07066 1.80564 1.71864 1.80415 2.11590 2.15249 2.15926 1.91861 1.82198 2.05184 1.90401 2.32732 2.10681 2.09557 2.08081 2.07360 2.23121 1.97790 1.80225 2.26319 2.21764 1.87465 1.90536 1.86363 1.94347 1.96571 1.90826 1.95298 1.89165 1.81111 1.95102 1.94972 1.90126 2.09730 2.08585 2.10004 2.10000 2.09392 2.08924 2.10017 2.08749 2.09553 2.09795 2.08886 2.09638 1.91085 1.93278 1.92205 1.89621 1.89386 1.90747 1.90748 1.93325 1.94039 1.89693 1.89083 1.89398 2.09014 2.09707 2.09597 -1.10734 1.10312 2.95357 3.10899 0.89723 -0.88774 -0.61963 1.56202 -2.86948 -1.89119 1.28585 -2.57388 -0.46441 1.59673 -1.33934 0.81991 2.83906 -0.00747 3.14108 0.00529 -3.10410 0.00702 -0.08208 3.06053 3.05197 -0.08860 -0.00098 -3.12773 -3.13550 0.02094 -3.14018 0.00081 0.00040 3.14139 3.13959 -0.00994 -0.00099 3.13266 3.10378 -0.05214 -0.00400 3.12327 -3.08926 -0.99879 1.11298 1.10866 -3.08406 -0.97228 -1.04222 1.04825 -3.12316 -3.05817 -0.96867 1.13864 1.09953 -3.09416 -0.98685 -1.03607 1.05342 -3.12245 0.00076 3.14137 -3.14022 0.00039 0.00042 3.13917 -3.13325 0.00550 -0.00133 -3.14128 3.14125 0.00130 0.00074 3.14069 -3.13799 0.00195 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -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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0.00006 0.00004 0.00010 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 3.64336 3.14360 3.00186 3.02329 2.57180 2.77296 2.75347 2.63445 2.56381 2.47562 2.75680 2.58182 2.65071 2.65118 2.67734 2.03091 2.85731 2.06219 2.06322 2.86735 2.06536 2.05951 2.62883 2.04579 2.62650 2.04768 2.63507 2.04833 2.63699 2.04823 2.06694 2.06349 2.06176 2.06700 2.06321 2.06279 2.04833 2.01232 2.01022 2.07067 1.80561 1.71862 1.80417 2.11591 2.15238 2.15924 1.91861 1.82198 2.05185 1.90404 2.32728 2.10681 2.09558 2.08080 2.07360 2.23122 1.97790 1.80222 2.26323 2.21764 1.87465 1.90533 1.86361 1.94349 1.96573 1.90827 1.95300 1.89163 1.81109 1.95102 1.94973 1.90126 2.09730 2.08586 2.10002 2.10001 2.09392 2.08923 2.10017 2.08749 2.09553 2.09795 2.08885 2.09638 1.91085 1.93280 1.92208 1.89618 1.89384 1.90747 1.90747 1.93328 1.94041 1.89691 1.89080 1.89399 2.09014 2.09707 2.09598 -1.10746 1.10295 2.95342 3.10930 0.89756 -0.88741 -0.61929 1.56238 -2.86915 -1.89132 1.28570 -2.57395 -0.46448 1.59664 -1.33903 0.82022 2.83936 -0.00752 3.14107 0.00534 -3.10408 0.00705 -0.08232 3.06031 3.05165 -0.08890 -0.00101 -3.12776 -3.13546 0.02098 -3.14015 0.00083 0.00041 3.14139 3.13956 -0.00998 -0.00101 3.13264 3.10379 -0.05212 -0.00400 3.12328 -3.08918 -0.99874 1.11307 1.10877 -3.08397 -0.97216 -1.04214 1.04830 -3.12308 -3.05811 -0.96863 1.13874 1.09959 -3.09411 -0.98675 -1.03601 1.05347 -3.12235 0.00076 3.14137 -3.14022 0.00039 0.00043 3.13917 -3.13323 0.00551 -0.00134 -3.14128 3.14124 0.00130 0.00075 3.14069 -3.13798 0.00196 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.001529 0.000377 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.931306e-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 1.928 1.6635 1.5885 1.5999 1.3609 1.4673 1.4571 1.3941 1.3568 1.3101 1.4588 1.3662 1.4027 1.4029 1.4168 1.0747 1.512 1.0913 1.0918 1.5173 1.0929 1.0898 1.3911 1.0826 1.3899 1.0836 1.3944 1.0839 1.3954 1.0839 1.0938 1.092 1.091 1.0938 1.0918 1.0916 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 36 115.2962 115.1786 118.6399 103.4554 98.4707 103.3701 121.2323 123.3286 123.7163 109.9284 104.3918 117.5617 109.0915 133.3456 120.7112 120.0673 119.2214 118.8085 127.839 113.3254 103.261 129.6714 127.0616 107.4094 109.1693 106.778 111.3528 112.6267 109.3355 111.8974 108.3834 103.7687 111.7852 111.7108 108.9339 120.1665 119.5103 120.3233 120.3213 119.9727 119.7045 120.3308 119.6043 120.0648 120.2037 119.6827 120.1134 109.4839 110.7403 110.1255 108.6448 108.5099 109.2899 109.2903 110.7669 111.1759 108.6861 108.3368 108.5168 119.7563 120.1532 120.0905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -63.4456 63.204 169.2268 178.1317 51.4077 -50.8639 -35.502 89.4974 -164.4091 -108.3572 73.6735 -147.4724 -26.6089 91.486 -76.7383 46.9775 162.6661 -0.4281 179.9704 0.3031 -177.8516 0.4021 -4.7029 175.3556 174.8648 -5.0766 -0.0564 -179.2055 -179.6509 1.2 -179.9189 0.0464 0.0231 179.9883 179.8855 -0.5695 -0.0568 179.4882 177.8334 -2.9874 -0.2289 178.9503 -177.0016 -57.2266 63.7693 63.5216 -176.7035 -55.7076 -59.7148 60.0601 -178.944 -175.2201 -55.5008 65.2392 62.9983 -177.2825 -56.5424 -59.3625 60.3567 -178.9032 0.0435 179.9872 -179.9215 0.0222 0.0241 179.8611 -179.5221 0.3149 -0.0764 -179.9819 179.9801 0.0746 0.0426 179.9482 -179.7937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0354927731 0 0 0 0 0 0 0 0 0 0 0 0 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:-1.6355,-1.3324,1.9427;-2.2975,-.5741,.3256;-1.2344,-.5669,-.928;-2.762,.9335,.4435;-3.5135,-1.2937,-.41;1.4861,1.4491,-1.1135;.1762,1.1851,-1.3407;2.0609,.4383,-.4529;3.4764,.549,-.1357;-.027,.015,-.8169;1.1323,-.5266,-.2243;-3.2894,1.6981,-.6596;-3.7832,-2.6942,-.2673;4.2016,1.6989,-.4473;4.1265,-.5149,.4891;5.5493,1.776,-.1379;5.4725,-.4327,.7957;-2.7912,3.1171,-.5442;-2.8127,-3.5557,-1.0422;6.1892,.714,.4835;1.2277,-1.4653,.2907;-2.9819,1.2688,-1.6152;-4.3781,1.6495,-.6039;-3.774,-2.9578,.7926;-4.7992,-2.8206,-.6393;3.7174,2.5365,-.9304;3.5793,-1.4155,.7358;-3.225,3.7181,-1.344;-3.0775,3.5653,.4065;-1.7077,3.1554,-.6434;-3.1285,-4.5976,-.9812;-2.778,-3.2743,-2.0939;-1.8054,-3.4929,-.6313;6.1019,2.673,-.3833;5.9636,-1.2665,1.2794;7.242,.7787,.7236; 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5.391399 5.357948 4.421181 3.089784 5.449100 4.440760 5.899914 5.111585 5.462427 0.000000 4.625875 2.767569 2.562915 2.096555 2.947802 4.205343 2.885669 4.952446 6.356053 3.094563 4.456376 1.091265 4.298891 6.974199 7.323128 8.350581 8.642753 2.163031 4.712368 9.101565 5.153141 0.000000 4.817189 3.158629 3.796922 2.066415 3.005500 5.723737 4.495016 6.350962 7.712085 4.517262 5.747063 1.091811 4.371793 8.382367 8.563552 9.719465 9.875186 2.179120 5.273903 10.401325 6.276387 1.780980 0.000000 2.988546 2.863255 3.793660 4.147367 2.078937 7.146286 6.073014 6.901392 8.167331 5.016943 5.591289 5.010987 1.092945 9.384286 8.357661 10.586896 9.690615 6.406397 2.174355 10.729306 5.283294 4.998793 4.942583 0.000000 4.398231 3.516271 4.219856 4.438366 2.016591 7.631443 6.370663 7.681031 9.062648 5.575849 6.484112 4.799576 1.089844 10.146306 9.475443 11.439428 10.849809 6.300356 2.171076 11.762895 6.421937 4.665192 4.451500 1.776312 0.000000 7.456654 6.968380 5.851015 6.819970 8.223212 2.457183 3.819362 2.699094 2.153030 4.510113 4.058275 6.905344 9.182202 1.082581 3.400408 2.151244 3.872084 6.435569 8.869282 3.398609 4.861819 6.532323 7.988958 9.482284 10.066068 0.000000 5.215228 5.858209 5.228287 6.439266 7.266661 4.036995 4.818136 2.694736 2.159018 4.221948 2.812130 7.351798 7.766340 3.404388 1.083583 3.870282 2.144410 7.481501 7.484136 3.394275 2.436159 7.185021 8.328404 7.595133 8.837107 4.298573 0.000000 6.282991 4.737740 4.794817 3.357145 5.142831 5.040213 4.167769 6.022035 7.172426 4.837107 5.969632 2.141458 6.573584 7.441356 8.266739 8.709468 9.422112 1.093775 7.186271 9.624170 6.787272 2.516679 2.511281 7.149455 6.810203 6.823918 8.345706 0.000000 5.348213 4.210304 4.764651 2.630656 4.902251 5.248101 4.497798 5.906327 6.987054 4.815158 5.710502 2.155926 6.343561 7.440151 7.866221 8.638205 9.006539 1.091953 7.198355 9.358096 6.345146 3.069220 2.531388 6.662871 6.662825 7.036492 7.818417 1.775493 0.000000 5.205112 3.936120 3.857293 2.674758 4.854867 3.566280 2.908535 4.410197 5.502383 3.535836 4.444349 2.147525 6.278835 5.855342 6.545429 7.112711 7.688989 1.091038 6.779544 7.941574 5.272155 2.475763 3.074731 6.699269 6.785185 5.367332 6.636896 1.773248 1.780409 0.000000 4.867896 4.361427 4.339306 5.748955 3.397330 7.551586 6.481577 7.369594 8.620355 5.523232 6.130529 6.234807 2.143674 9.762296 8.872499 10.963628 10.180909 7.686422 1.093807 11.157341 5.886702 5.779162 6.243568 2.522407 2.496497 9.806882 8.178934 8.241532 8.233485 7.867715 0.000000 4.860236 3.704537 3.293669 4.848741 2.701579 6.394287 5.203077 6.493349 7.847610 4.496330 5.414072 4.998659 2.160824 8.835748 8.364736 10.122494 9.714434 6.415923 1.091802 10.522066 5.485449 4.347845 5.070302 3.078714 2.523890 8.710098 7.851127 6.835955 7.114357 6.592111 1.775856 0.000000 3.669483 3.142473 2.793750 4.634340 2.781801 5.870166 4.899091 5.609682 6.850509 3.847183 4.364886 5.252940 2.165760 8.006922 7.123706 9.203308 8.447685 6.574428 1.091579 9.403247 4.146753 4.757886 5.548929 2.509345 3.079051 8.088438 6.467354 7.227114 7.165744 6.562596 1.771783 1.772162 0.000000 9.250564 9.108549 8.080580 9.018680 10.462328 4.830120 6.221601 4.629738 3.401361 6.721872 5.935165 9.247276 11.341543 2.144733 3.870659 1.083928 3.396686 8.689969 10.985516 2.152605 6.458695 8.953237 10.336789 11.518667 12.288239 2.473163 4.954208 9.107138 9.150997 7.600905 11.853436 10.921091 10.103503 0.000000 7.557150 8.284305 7.634729 8.729145 9.721703 5.789865 6.873349 4.622181 3.402449 6.525429 5.158223 9.579236 10.222007 3.873379 2.144419 3.396796 1.083875 9.485525 9.893105 2.153993 4.895429 9.433074 10.595138 10.016352 11.296230 4.955952 2.463560 10.291284 9.760934 8.540028 10.538348 10.240591 8.851503 4.294461 0.000000 9.298739 9.651570 8.800949 9.815077 11.094214 6.095495 7.425854 5.342896 3.884098 7.510964 6.354898 10.378627 11.785666 3.398205 3.396333 2.153542 2.153795 9.997428 11.421704 1.083929 6.478190 10.172288 11.456465 11.750180 12.819629 4.293973 4.287858 10.619453 10.333494 8.942570 12.170488 11.573399 10.425620 2.481915 2.482678 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:-1.9487,-1.5991,1.7305;-2.3929,-.1961,.4849;-1.421,-.1076,-.8623;-2.3377,1.2765,1.0779;-3.8124,-.2455,-.2514;1.7165,1.2911,-.9635;.3369,1.3451,-1.1559;2.0644,.0864,-.4452;3.4787,-.1501,-.1772;-.0936,.1737,-.7575;.9406,-.6752,-.2915;-2.6032,2.478,.2785;-4.4645,-1.4798,-.6688;4.4451,.7997,-.5397;3.8865,-1.3379,.4482;5.791,.5617,-.2803;5.2329,-1.5698,.7039;-1.737,3.5883,.8292;-3.842,-2.0503,-1.9295;6.1899,-.6215,.3404;.8347,-1.6711,.0984;-2.3681,2.272,-.767;-3.6698,2.6908,.3741;-4.4227,-2.1895,.1613;-5.5011,-1.184,-.8293;4.1357,1.7178,-1.0227;3.1495,-2.0763,.7409;-1.9477,4.5167,.2906;-1.9396,3.7467,1.8904;-.6823,3.3426,.6964;-4.415,-2.9246,-2.2516;-3.8495,-1.3116,-2.7334;-2.8105,-2.3613,-1.754;6.5301,1.3018,-.5645;5.5362,-2.49,1.1896;7.2393,-.8039,.5414; 0.5513556 0.1403535 0.1274477 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= 569 569 569 569 569 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= 1.20D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.42D-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= 570 570 570 570 570 MxSgAt= 36 MxSgA2= 36. 1 2.23721689e-01 -4.75335542e-01 -6.29517339e-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 0.004514286 -0.005008106 0.012537141 -0.001837455 0.001770576 -0.000465889 -0.008237113 -0.004456624 -0.006526842 0.001330407 0.000309775 0.004816321 -0.002907044 0.007112419 -0.002343705 0.015496129 0.018030506 -0.004675624 -0.019340158 0.009254969 -0.009832079 0.011388214 -0.006114338 0.006239327 -0.003891554 -0.000360138 -0.000599731 0.003861380 -0.007604030 0.003194915 -0.001204757 -0.007575215 0.002992153 -0.005368959 0.006543569 -0.009159386 -0.005336595 -0.011020030 0.000684311 -0.001211467 0.005438178 -0.002640491 -0.001612306 -0.005717506 0.001808666 0.002555998 0.004363780 -0.001141018 0.002198628 -0.004053589 0.002547467 0.001482066 0.003248433 0.000524055 0.002641487 -0.002599500 -0.001722821 0.005674285 0.000402147 0.001186489 -0.000321435 0.000506435 -0.000225747 0.001833174 -0.002785748 0.000904509 -0.001174552 -0.001055529 0.001320885 0.000046620 0.000772158 0.001002005 -0.000998278 0.001148816 -0.000715451 -0.001944374 -0.000137749 -0.000501635 -0.000683706 -0.000664583 0.000150254 -0.001297289 0.001155151 -0.002049516 -0.000683435 -0.000371957 0.002244086 0.001828635 -0.001165655 0.000202238 -0.001025694 -0.002303729 0.000384453 -0.000343496 0.001619862 -0.001524088 0.001366115 0.001063565 0.000663410 0.000861906 0.001303555 -0.000352900 0.000768736 -0.001145403 0.000731284 0.001571598 0.000095533 0.000342951 0.019340158 0.004822726 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1600.55575521077 -1600.55575848906 -0.000003278283 -1600.55575848078 0.000000008277 -1600.55575852335 -0.000000042573 -1600.55575852625 -0.000000002901 -1600.55575852659 -0.000000000340 -1600.55575852661 -0.000000000012 -1600.55575852663 -0.000000000027 -1600.55575852658 0.000000000056 -1600.55575852659 -0.000000000018 -1600.55575853 10 1.596048217715e+03 -7.496427070646e+03 2.435888765043e+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) PT37731.900S 2024-09-22T07:53:35.000 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 -0.181479 0.066800 -0.121080 0.025594 -0.083411 0.286958 -0.392171 -0.016229 0.838402 -0.226955 0.286079 -0.234600 -0.199288 0.521533 -0.776855 -0.280275 -0.851704 -0.576424 -0.399772 -0.148342 0.149275 0.182173 0.176436 0.191603 0.160325 0.136292 0.129213 0.141214 0.151118 0.178693 0.144158 0.155079 0.179340 0.129276 0.129262 0.129761 -0.00000 -88.81480 -77.21375 -19.22131 -19.18316 -19.16830 -19.16488 -14.36968 -10.28230 -10.26206 -10.24586 -10.23961 -10.21099 -10.19686 -10.19377 -10.19335 -10.19305 -10.19279 -10.19197 -10.17529 -10.16714 -7.90281 -6.69377 -5.86738 -5.85936 -5.85919 -4.85650 -4.85574 -4.85369 -1.16177 -1.11795 -1.06995 -1.05036 -0.89199 -0.87220 -0.82342 -0.79536 -0.77291 -0.76804 -0.76568 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1.00149 1.01524 1.01902 1.02729 1.03671 1.04184 1.05519 1.06197 1.06433 1.07927 1.08721 1.09125 1.10424 1.10970 1.11268 1.12133 1.13159 1.15576 1.18384 1.19348 1.20543 1.21764 1.23156 1.23703 1.24596 1.25817 1.26306 1.27646 1.28310 1.29642 1.30291 1.31316 1.32517 1.34938 1.38252 1.38987 1.42293 1.44292 1.46561 1.47004 1.47753 1.48082 1.49456 1.50322 1.50576 1.52249 1.52924 1.53313 1.54791 1.55082 1.55596 1.55632 1.55796 1.56656 1.57890 1.58546 1.60317 1.61020 1.62038 1.62511 1.62605 1.63388 1.64030 1.64596 1.65080 1.65806 1.66613 1.68341 1.69699 1.70229 1.70673 1.72103 1.73736 1.75045 1.75434 1.76242 1.76574 1.77185 1.79191 1.80594 1.82220 1.82520 1.83164 1.84078 1.86061 1.86332 1.87399 1.87581 1.88145 1.90352 1.91303 1.91963 1.93209 1.93492 1.94568 1.95052 1.95760 1.96622 1.96880 1.97331 1.98777 2.01312 2.02318 2.03328 2.04575 2.05121 2.06869 2.07645 2.09306 2.10179 2.11384 2.12437 2.13682 2.16586 2.17395 2.18494 2.26840 2.27333 2.28254 2.31077 2.31530 2.32505 2.32974 2.34414 2.35761 2.39031 2.39770 2.40992 2.41892 2.43498 2.45670 2.46404 2.47263 2.48138 2.49289 2.49553 2.51071 2.56668 2.57498 2.58999 2.59818 2.61861 2.62735 2.63316 2.63904 2.64506 2.65231 2.65335 2.68857 2.69333 2.70073 2.70427 2.70820 2.72117 2.74505 2.74790 2.77068 2.77608 2.77728 2.78471 2.79275 2.79899 2.80243 2.82900 2.83114 2.83312 2.84855 2.85025 2.87817 2.88364 2.89026 2.91027 2.91435 2.92346 2.92740 2.93434 2.96935 2.98303 2.99942 3.03564 3.04623 3.06815 3.08246 3.09110 3.10686 3.12514 3.16861 3.18593 3.20595 3.22778 3.23243 3.26267 3.28720 3.29913 3.31650 3.35567 3.36076 3.40343 3.41191 3.46386 3.48397 3.51572 3.54452 3.58927 3.64423 3.74383 3.80033 3.80132 3.80572 3.82025 3.82367 3.82643 3.84300 3.92510 3.97699 3.98191 3.99713 4.02359 4.08450 4.14627 4.15778 4.21348 4.21609 4.24157 4.41288 4.50458 4.75612 4.83892 5.00486 5.04608 5.05038 5.10201 5.10877 5.15100 5.17680 5.44956 5.45992 5.49280 5.68579 5.88793 7.22786 7.99097 13.93904 14.00213 14.01844 17.37068 17.39232 17.49788 23.59502 23.76570 23.83868 23.84834 23.91345 23.93873 23.94492 23.96417 23.97443 24.04883 24.08845 24.16916 24.17905 35.55354 49.89595 49.90750 49.91444 49.94524 163.34454 189.19126 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 -0.115189 -0.032565 -0.132243 -0.001055 -0.107068 0.251033 -0.345951 -0.119222 0.808644 -0.235570 0.378852 -0.192231 -0.148187 0.417865 -0.791628 -0.274480 -0.717159 -0.563609 -0.428810 -0.147864 0.153772 0.193695 0.179018 0.187757 0.164103 0.138690 0.134398 0.145471 0.153775 0.170862 0.148294 0.157562 0.174633 0.131273 0.131414 0.131719 -0.00000 2.35593765e-01 -2.63691214e-01 -5.48956914e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5988 -0.6702 -1.3953 1.6597 -104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404 19.2751 -1.0730 -18.2021 -2.7427 9.4095 3.1404 14.6836 20.8038 -13.5841 -25.1750 -12.7103 -18.9881 -16.6332 1.4778 2.1629 -28.2296 -7728.9556 -1854.9498 -910.2250 103.4774 160.4453 -57.3378 6.8420 24.4856 14.7226 -1648.2170 -1706.4311 -470.3685 -40.6335 38.9954 0.1468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1600.5557585 2.859E-9 1.071E-5 13.2425226,0.3431184,-13.5856411,3.589394,7.755767,0.240475 C01 [X(C13H16N1O4P1S1)] 0.3335556 -0.3428262 -0.4445245 -0.000003483 0.000006527 -0.000009514 -0.000009328 -0.000008942 0.000013106 -0.000002632 -0.000002957 0.000003931 0.000014416 -0.000010091 0.000014406 0.000014724 0.000009578 -0.000007496 0.000019386 -0.000030684 0.000025928 0.000000833 0.000006067 0.000000769 -0.000028563 0.000052159 -0.000043875 0.000009633 -0.000002198 0.000003530 -0.000016886 0.000004473 -0.000015913 0.000017714 -0.000023821 0.000020800 -0.000010344 0.000016927 -0.000010960 -0.000002861 -0.000009367 0.000000873 -0.000011194 -0.000004240 -0.000001182 -0.000004198 -0.000002398 0.000000491 0.000006400 0.000005381 -0.000003063 0.000004496 -0.000003605 0.000004876 -0.000000974 -0.000014032 0.000001600 -0.000003532 0.000010845 0.000006749 0.000006361 0.000001585 0.000000600 -0.000003377 0.000001947 -0.000000493 0.000002034 -0.000004267 0.000001236 -0.000001340 -0.000001876 -0.000001008 -0.000000826 -0.000000357 0.000000669 -0.000003051 -0.000001342 0.000002222 0.000000168 0.000002581 -0.000002345 0.000000485 -0.000000426 0.000001102 -0.000002410 0.000004007 -0.000002344 -0.000000008 0.000002955 0.000001220 0.000001894 0.000002709 -0.000001312 -0.000000071 -0.000004480 -0.000000000 0.000000354 -0.000002411 -0.000002621 0.000003100 -0.000002619 -0.000000201 0.000000541 0.000001865 -0.000001810 0.000000487 -0.000000657 0.000000778 0.000002054 0.000001165 -0.000000751 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:-1.6302,-1.5555,2.0362;-2.2812,-.7141,.4283;-1.2492,-.7772,-.8749;-2.6132,.8336,.5623;-3.587,-1.3129,-.2759;1.4821,1.2538,-1.35;.1471,.9144,-1.5644;2.0533,.3672,-.4965;3.4577,.5669,-.1558;-.0345,-.1643,-.8434;1.1252,-.5689,-.1374;-3.0809,1.6577,-.5581;-3.9029,-2.7347,-.3185;4.207,1.5803,-.7714;4.0745,-.2591,.7958;5.5459,1.7597,-.4392;5.4128,-.075,1.1226;-2.5397,3.0541,-.3494;-3.0658,-3.4697,-1.3488;6.1535,.9344,.5064;1.219,-1.4083,.5272;-2.7207,1.2277,-1.4941;-4.172,1.6231,-.5407;-3.7672,-3.1481,.6841;-4.9631,-2.7574,-.5699;3.7358,2.2203,-1.5065;3.5049,-1.0404,1.2849;-2.913,3.7119,-1.1395;-2.8589,3.4522,.6161;-1.4496,3.0446,-.3928;-3.3951,-4.5113,-1.4054;-3.1769,-3.0137,-2.3345;-2.0083,-3.4581,-1.0786;6.1165,2.5455,-.9207;5.8783,-.7177,1.8609;7.1969,1.0769,.7633; Gaussian 16 GINC-FLAMENCA ALCAMI Optimization Isoxathion CONF49 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:-1.6302,-1.5555,2.0362;-2.2812,-.7141,.4283;-1.2492,-.7772,-.8749;-2.6132,.8336,.5623;-3.587,-1.3129,-.2759;1.4821,1.2538,-1.35;.1471,.9144,-1.5644;2.0533,.3672,-.4965;3.4577,.5669,-.1558;-.0345,-.1643,-.8434;1.1252,-.5689,-.1374;-3.0809,1.6577,-.5581;-3.9029,-2.7347,-.3185;4.207,1.5803,-.7714;4.0745,-.2591,.7958;5.5459,1.7597,-.4392;5.4128,-.075,1.1226;-2.5397,3.0541,-.3494;-3.0658,-3.4697,-1.3488;6.1535,.9344,.5064;1.219,-1.4083,.5272;-2.7207,1.2277,-1.4941;-4.172,1.6231,-.5407;-3.7672,-3.1481,.6841;-4.9631,-2.7574,-.5699;3.7358,2.2203,-1.5065;3.5049,-1.0404,1.2849;-2.913,3.7119,-1.1395;-2.8589,3.4522,.6161;-1.4496,3.0446,-.3928;-3.3951,-4.5113,-1.4054;-3.1769,-3.0137,-2.3345;-2.0083,-3.4581,-1.0786;6.1165,2.5455,-.9207;5.8783,-.7177,1.8609;7.1969,1.0769,.7633; Optimization Isoxathion CONF49 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 1.928 1.6635 1.5885 1.5999 1.3609 1.4673 1.4571 1.3941 1.3568 1.3101 1.4588 1.3662 1.4027 1.4029 1.4168 1.0747 1.512 1.0913 1.0918 1.5173 1.0929 1.0898 1.3911 1.0826 1.3899 1.0836 1.3944 1.0839 1.3954 1.0839 1.0938 1.092 1.091 1.0938 1.0918 1.0916 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 36 115.2962 115.1786 118.6399 103.4554 98.4707 103.3701 121.2323 123.3286 123.7163 109.9284 104.3918 117.5617 109.0915 133.3456 120.7112 120.0673 119.2214 118.8085 127.839 113.3254 103.261 129.6714 127.0616 107.4094 109.1693 106.778 111.3528 112.6267 109.3355 111.8974 108.3834 103.7687 111.7852 111.7108 108.9339 120.1665 119.5103 120.3233 120.3213 119.9727 119.7045 120.3308 119.6043 120.0648 120.2037 119.6827 120.1134 109.4839 110.7403 110.1255 108.6448 108.5099 109.2899 109.2903 110.7669 111.1759 108.6861 108.3368 108.5168 119.7563 120.1532 120.0905 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -63.4456 63.204 169.2268 178.1317 51.4077 -50.8639 -35.502 89.4974 -164.4091 -108.3572 73.6735 -147.4724 -26.6089 91.486 -76.7383 46.9775 162.6661 -0.4281 179.9704 0.3031 -177.8516 0.4021 -4.7029 175.3556 174.8648 -5.0766 -0.0564 -179.2055 -179.6509 1.2 -179.9189 0.0464 0.0231 179.9883 179.8855 -0.5695 -0.0568 179.4882 177.8334 -2.9874 -0.2289 178.9503 -177.0016 -57.2266 63.7693 63.5216 -176.7035 -55.7076 -59.7148 60.0601 -178.944 -175.2201 -55.5008 65.2392 62.9983 -177.2825 -56.5424 -59.3625 60.3567 -178.9032 0.0435 179.9872 -179.9215 0.0222 0.0241 179.8611 -179.5221 0.3149 -0.0764 -179.9819 179.9801 0.0746 0.0426 179.9482 -179.7937 0.1119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00185 0.00197 0.00275 0.00297 0.00366 0.00467 0.00785 0.01140 0.01188 0.01592 0.01707 0.01775 0.01854 0.02167 0.02312 0.02452 0.02662 0.02787 0.02803 0.03035 0.04337 0.04361 0.04440 0.04469 0.04505 0.04544 0.04590 0.04932 0.05987 0.06398 0.09176 0.09416 0.09650 0.11071 0.11276 0.11736 0.12049 0.12074 0.12267 0.12290 0.12379 0.12530 0.12549 0.12842 0.13106 0.13437 0.13666 0.14713 0.15230 0.16070 0.16689 0.16737 0.16892 0.18836 0.18906 0.19432 0.19577 0.19967 0.21123 0.22118 0.23339 0.24043 0.24950 0.26563 0.27249 0.27983 0.28669 0.28806 0.29759 0.30255 0.31277 0.31849 0.32900 0.33314 0.33392 0.33537 0.33572 0.33725 0.33804 0.34402 0.34435 0.34879 0.34987 0.35211 0.35516 0.35722 0.35789 0.35945 0.36569 0.38036 0.39954 0.41266 0.41501 0.41644 0.45136 0.45943 0.46083 0.46498 0.50244 0.50638 0.56942 Angle between quadratic step and forces= 77.04 degrees. 1 2 0.00100816 0.00000043 0.00000021 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 3.64338 3.14361 3.00186 3.02332 2.57180 2.77288 2.75343 2.63442 2.56389 2.47565 2.75677 2.58181 2.65071 2.65118 2.67730 2.03091 2.85734 2.06219 2.06322 2.86738 2.06537 2.05951 2.62882 2.04578 2.62649 2.04767 2.63507 2.04833 2.63699 2.04823 2.06693 2.06349 2.06176 2.06700 2.06321 2.06279 2.04833 2.01230 2.01025 2.07066 1.80564 1.71864 1.80415 2.11590 2.15249 2.15926 1.91861 1.82198 2.05184 1.90401 2.32732 2.10681 2.09557 2.08081 2.07360 2.23121 1.97790 1.80225 2.26319 2.21764 1.87465 1.90536 1.86363 1.94347 1.96571 1.90826 1.95298 1.89165 1.81111 1.95102 1.94972 1.90126 2.09730 2.08585 2.10004 2.10000 2.09392 2.08924 2.10017 2.08749 2.09553 2.09795 2.08886 2.09638 1.91085 1.93278 1.92205 1.89621 1.89386 1.90747 1.90748 1.93325 1.94039 1.89693 1.89083 1.89398 2.09014 2.09707 2.09597 -1.10734 1.10312 2.95357 3.10899 0.89723 -0.88774 -0.61963 1.56202 -2.86948 -1.89119 1.28585 -2.57388 -0.46441 1.59673 -1.33934 0.81991 2.83906 -0.00747 3.14108 0.00529 -3.10410 0.00702 -0.08208 3.06053 3.05197 -0.08860 -0.00098 -3.12773 -3.13550 0.02094 -3.14018 0.00081 0.00040 3.14139 3.13959 -0.00994 -0.00099 3.13266 3.10378 -0.05214 -0.00400 3.12327 -3.08926 -0.99879 1.11298 1.10866 -3.08406 -0.97228 -1.04222 1.04825 -3.12316 -3.05817 -0.96867 1.13864 1.09953 -3.09416 -0.98685 -1.03607 1.05342 -3.12245 0.00076 3.14137 -3.14022 0.00039 0.00042 3.13917 -3.13325 0.00550 -0.00133 -3.14128 3.14125 0.00130 0.00074 3.14069 -3.13799 0.00195 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00000 -0.00004 0.00000 0.00002 0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00009 0.00003 0.00003 -0.00016 0.00001 0.00006 0.00004 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00005 -0.00003 0.00004 -0.00004 -0.00013 0.00005 0.00002 -0.00001 0.00004 0.00005 -0.00010 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00007 0.00002 0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00072 -0.00078 -0.00076 0.00067 0.00071 0.00075 0.00092 0.00094 0.00088 -0.00010 -0.00017 -0.00081 -0.00084 -0.00085 -0.00010 -0.00013 -0.00013 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00044 -0.00042 -0.00052 -0.00050 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00002 -0.00004 0.00006 0.00007 -0.00001 -0.00000 0.00012 0.00010 0.00012 0.00021 0.00018 0.00020 0.00016 0.00013 0.00015 -0.00009 -0.00009 -0.00005 -0.00006 -0.00006 -0.00002 -0.00009 -0.00009 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00000 0.00009 0.00003 0.00003 -0.00016 0.00001 0.00006 0.00004 -0.00001 0.00001 0.00006 -0.00001 -0.00003 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00005 -0.00003 0.00004 -0.00004 -0.00013 0.00005 0.00002 -0.00001 0.00004 0.00005 -0.00010 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 -0.00007 0.00002 0.00002 0.00003 0.00001 -0.00005 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00004 0.00001 -0.00000 -0.00000 0.00001 -0.00072 -0.00078 -0.00076 0.00067 0.00071 0.00075 0.00092 0.00094 0.00088 -0.00010 -0.00017 -0.00081 -0.00084 -0.00085 -0.00010 -0.00013 -0.00013 -0.00004 -0.00003 0.00003 -0.00003 0.00003 -0.00044 -0.00042 -0.00052 -0.00050 -0.00001 -0.00002 0.00007 0.00006 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00006 -0.00002 -0.00004 0.00006 0.00007 -0.00001 -0.00000 0.00012 0.00010 0.00012 0.00021 0.00018 0.00020 0.00016 0.00013 0.00015 -0.00009 -0.00009 -0.00005 -0.00006 -0.00006 -0.00002 -0.00009 -0.00009 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00001 3.64334 3.14362 3.00188 3.02330 2.57180 2.77297 2.75346 2.63445 2.56374 2.47566 2.75683 2.58185 2.65071 2.65119 2.67736 2.03091 2.85730 2.06220 2.06322 2.86735 2.06536 2.05951 2.62884 2.04579 2.62651 2.04768 2.63508 2.04833 2.63701 2.04823 2.06695 2.06350 2.06177 2.06701 2.06321 2.06280 2.04833 2.01231 2.01023 2.07070 1.80558 1.71861 1.80419 2.11586 2.15236 2.15930 1.91863 1.82197 2.05188 1.90406 2.32722 2.10679 2.09559 2.08081 2.07360 2.23122 1.97789 1.80220 2.26325 2.21763 1.87463 1.90530 1.86365 1.94349 1.96574 1.90827 1.95293 1.89165 1.81112 1.95102 1.94976 1.90126 2.09731 2.08586 2.10002 2.10000 2.09393 2.08923 2.10017 2.08749 2.09553 2.09795 2.08885 2.09638 1.91086 1.93281 1.92209 1.89618 1.89384 1.90745 1.90749 1.93328 1.94039 1.89691 1.89079 1.89399 2.09014 2.09707 2.09598 -1.10806 1.10233 2.95281 3.10966 0.89795 -0.88699 -0.61870 1.56296 -2.86860 -1.89128 1.28568 -2.57469 -0.46525 1.59588 -1.33944 0.81978 2.83893 -0.00751 3.14104 0.00532 -3.10413 0.00705 -0.08252 3.06011 3.05144 -0.08911 -0.00100 -3.12775 -3.13543 0.02100 -3.14014 0.00084 0.00042 3.14140 3.13955 -0.01000 -0.00101 3.13262 3.10384 -0.05207 -0.00401 3.12327 -3.08914 -0.99869 1.11310 1.10887 -3.08388 -0.97208 -1.04207 1.04838 -3.12301 -3.05826 -0.96876 1.13859 1.09947 -3.09422 -0.98687 -1.03616 1.05334 -3.12250 0.00076 3.14136 -3.14021 0.00039 0.00043 3.13917 -3.13322 0.00552 -0.00135 -3.14129 3.14124 0.00130 0.00075 3.14069 -3.13798 0.00197 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000041 0.000005 0.003963 0.001008 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.354300e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1863.9701061158 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 -0.0357767545 0.000000 1.927995 0.000000 3.037336 1.663528 0.000000 2.974306 1.588515 2.553523 0.000000 3.038685 1.599869 2.472040 2.501663 0.000000 5.389336 4.604050 3.436679 4.539225 5.782506 0.000000 4.714189 3.538267 2.299283 3.485399 4.534813 1.394075 0.000000 4.866163 4.562046 3.515588 4.807752 5.889328 1.356753 2.252463 0.000000 5.932613 5.909018 4.947550 6.118945 7.292121 2.408434 3.614516 1.458819 0.000000 3.574124 2.639553 1.360938 3.101788 3.776441 2.137185 1.310056 2.182167 3.633568 0.000000 3.645576 3.456095 2.494992 4.053625 4.772550 2.218096 2.278878 1.366236 2.594390 1.416767 0.000000 4.377170 2.690327 3.063422 1.467345 3.026619 4.648849 3.461964 5.294317 6.641140 3.561123 4.777696 0.000000 3.478537 2.696381 3.344138 3.895080 1.457052 6.780118 5.592003 6.717838 8.068738 4.674067 5.477666 4.475059 0.000000 7.196499 6.985743 5.944665 6.989369 8.328436 2.804711 4.189897 2.487133 1.402698 4.586877 3.810373 7.291488 9.197552 0.000000 5.980200 6.382521 5.603654 6.780344 7.807479 3.689619 4.729886 2.479358 1.402945 4.424921 3.108864 7.530403 8.426635 2.420171 0.000000 8.283418 8.254439 7.266312 8.272315 9.637290 4.195218 5.579231 3.760413 2.421542 5.916611 5.005630 8.628271 10.463925 1.391110 2.786732 0.000000 7.254663 7.751619 6.990343 8.096615 9.191499 4.830042 5.993855 3.755389 2.422573 5.791929 4.496101 8.830061 9.794491 2.789509 1.389881 2.413111 0.000000 5.269386 3.856234 4.076834 2.401458 4.491415 4.518612 3.643267 5.323292 6.495559 4.108276 5.157802 1.512038 5.947169 6.918750 7.485763 8.189116 8.671824 0.000000 4.145309 3.371554 3.282441 4.730270 2.464631 6.557105 5.439706 6.453995 7.763636 4.513373 5.238990 5.188071 1.517350 8.873060 8.117353 10.116168 9.461455 6.620846 0.000000 8.314189 8.594605 7.722500 8.767403 10.026900 5.036823 6.353356 4.258969 2.800170 6.428095 5.287533 9.323661 10.736514 2.416349 2.414628 1.394417 1.395436 8.988761 10.384310 0.000000 3.227477 3.569701 2.907881 4.439863 4.873491 3.267962 3.304324 2.212758 3.062635 2.235512 1.074712 5.391399 5.357948 4.421181 3.089784 5.449100 4.440760 5.899914 5.111585 5.462427 0.000000 4.625875 2.767569 2.562915 2.096555 2.947802 4.205343 2.885669 4.952446 6.356053 3.094563 4.456376 1.091265 4.298891 6.974199 7.323128 8.350581 8.642753 2.163031 4.712368 9.101565 5.153141 0.000000 4.817189 3.158629 3.796922 2.066415 3.005500 5.723737 4.495016 6.350962 7.712085 4.517262 5.747063 1.091811 4.371793 8.382367 8.563552 9.719465 9.875186 2.179120 5.273903 10.401325 6.276387 1.780980 0.000000 2.988546 2.863255 3.793660 4.147367 2.078937 7.146286 6.073014 6.901392 8.167331 5.016943 5.591289 5.010987 1.092945 9.384286 8.357661 10.586896 9.690615 6.406397 2.174355 10.729306 5.283294 4.998793 4.942583 0.000000 4.398231 3.516271 4.219856 4.438366 2.016591 7.631443 6.370663 7.681031 9.062648 5.575849 6.484112 4.799576 1.089844 10.146306 9.475443 11.439428 10.849809 6.300356 2.171076 11.762895 6.421937 4.665192 4.451500 1.776312 0.000000 7.456654 6.968380 5.851015 6.819970 8.223212 2.457183 3.819362 2.699094 2.153030 4.510113 4.058275 6.905344 9.182202 1.082581 3.400408 2.151244 3.872084 6.435569 8.869282 3.398609 4.861819 6.532323 7.988958 9.482284 10.066068 0.000000 5.215228 5.858209 5.228287 6.439266 7.266661 4.036995 4.818136 2.694736 2.159018 4.221948 2.812130 7.351798 7.766340 3.404388 1.083583 3.870282 2.144410 7.481501 7.484136 3.394275 2.436159 7.185021 8.328404 7.595133 8.837107 4.298573 0.000000 6.282991 4.737740 4.794817 3.357145 5.142831 5.040213 4.167769 6.022035 7.172426 4.837107 5.969632 2.141458 6.573584 7.441356 8.266739 8.709468 9.422112 1.093775 7.186271 9.624170 6.787272 2.516679 2.511281 7.149455 6.810203 6.823918 8.345706 0.000000 5.348213 4.210304 4.764651 2.630656 4.902251 5.248101 4.497798 5.906327 6.987054 4.815158 5.710502 2.155926 6.343561 7.440151 7.866221 8.638205 9.006539 1.091953 7.198355 9.358096 6.345146 3.069220 2.531388 6.662871 6.662825 7.036492 7.818417 1.775493 0.000000 5.205112 3.936120 3.857293 2.674758 4.854867 3.566280 2.908535 4.410197 5.502383 3.535836 4.444349 2.147525 6.278835 5.855342 6.545429 7.112711 7.688989 1.091038 6.779544 7.941574 5.272155 2.475763 3.074731 6.699269 6.785185 5.367332 6.636896 1.773248 1.780409 0.000000 4.867896 4.361427 4.339306 5.748955 3.397330 7.551586 6.481577 7.369594 8.620355 5.523232 6.130529 6.234807 2.143674 9.762296 8.872499 10.963628 10.180909 7.686422 1.093807 11.157341 5.886702 5.779162 6.243568 2.522407 2.496497 9.806882 8.178934 8.241532 8.233485 7.867715 0.000000 4.860236 3.704537 3.293669 4.848741 2.701579 6.394287 5.203077 6.493349 7.847610 4.496330 5.414072 4.998659 2.160824 8.835748 8.364736 10.122494 9.714434 6.415923 1.091802 10.522066 5.485449 4.347845 5.070302 3.078714 2.523890 8.710098 7.851127 6.835955 7.114357 6.592111 1.775856 0.000000 3.669483 3.142473 2.793750 4.634340 2.781801 5.870166 4.899091 5.609682 6.850509 3.847183 4.364886 5.252940 2.165760 8.006922 7.123706 9.203308 8.447685 6.574428 1.091579 9.403247 4.146753 4.757886 5.548929 2.509345 3.079051 8.088438 6.467354 7.227114 7.165744 6.562596 1.771783 1.772162 0.000000 9.250564 9.108549 8.080580 9.018680 10.462328 4.830120 6.221601 4.629738 3.401361 6.721872 5.935165 9.247276 11.341543 2.144733 3.870659 1.083928 3.396686 8.689969 10.985516 2.152605 6.458695 8.953237 10.336789 11.518667 12.288239 2.473163 4.954208 9.107138 9.150997 7.600905 11.853436 10.921091 10.103503 0.000000 7.557150 8.284305 7.634729 8.729145 9.721703 5.789865 6.873349 4.622181 3.402449 6.525429 5.158223 9.579236 10.222007 3.873379 2.144419 3.396796 1.083875 9.485525 9.893105 2.153993 4.895429 9.433074 10.595138 10.016352 11.296230 4.955952 2.463560 10.291284 9.760934 8.540028 10.538348 10.240591 8.851503 4.294461 0.000000 9.298739 9.651570 8.800949 9.815077 11.094214 6.095495 7.425854 5.342896 3.884098 7.510964 6.354898 10.378627 11.785666 3.398205 3.396333 2.153542 2.153795 9.997428 11.421704 1.083929 6.478190 10.172288 11.456465 11.750180 12.819629 4.293973 4.287858 10.619453 10.333494 8.942570 12.170488 11.573399 10.425620 2.481915 2.482678 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:-1.9487,-1.5991,1.7305;-2.3929,-.1961,.4849;-1.421,-.1076,-.8623;-2.3377,1.2765,1.0779;-3.8124,-.2455,-.2514;1.7165,1.2911,-.9635;.3369,1.3451,-1.1559;2.0644,.0864,-.4452;3.4787,-.1501,-.1772;-.0936,.1737,-.7575;.9406,-.6752,-.2915;-2.6032,2.478,.2785;-4.4645,-1.4798,-.6688;4.4451,.7997,-.5397;3.8865,-1.3379,.4482;5.791,.5617,-.2803;5.2329,-1.5698,.7039;-1.737,3.5883,.8292;-3.842,-2.0503,-1.9295;6.1899,-.6215,.3404;.8347,-1.6711,.0984;-2.3681,2.272,-.767;-3.6698,2.6908,.3741;-4.4227,-2.1895,.1613;-5.5011,-1.184,-.8293;4.1357,1.7178,-1.0227;3.1495,-2.0763,.7409;-1.9477,4.5167,.2906;-1.9396,3.7467,1.8904;-.6823,3.3426,.6964;-4.415,-2.9246,-2.2516;-3.8495,-1.3116,-2.7334;-2.8105,-2.3613,-1.754;6.5301,1.3018,-.5645;5.5362,-2.49,1.1896;7.2393,-.8039,.5414; 0.5513556 0.1403535 0.1274477 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= 1.20D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.42D-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= 570 570 570 570 570 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55575852663 -1600.55575852650 0.000000000135 -1600.55575853 2 1.596048217711e+03 -7.496427070401e+03 2.435888764802e+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. 11149 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 75.31% 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= 3.14D+02 1.17D+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= 7.46D+01 1.87D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 5.98D-01 5.67D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 3.02D-03 5.13D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 1.35D-05 2.99D-04. 99 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 2.58D-08 1.11D-05. 37 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 3.17D-11 4.54D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 3.75D-14 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 679 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.576 -0.803 209.643 14.517 -21.983 160.429 394.453 -4.784 336.775 27.339 -59.969 255.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT17227.600S 2024-09-22T08:29:42.000 -88.81480 -77.21375 -19.22131 -19.18316 -19.16830 -19.16488 -14.36968 -10.28230 -10.26206 -10.24586 -10.23961 -10.21099 -10.19686 -10.19377 -10.19335 -10.19305 -10.19279 -10.19197 -10.17529 -10.16714 -7.90281 -6.69377 -5.86738 -5.85936 -5.85919 -4.85650 -4.85574 -4.85369 -1.16177 -1.11795 -1.06995 -1.05036 -0.89199 -0.87220 -0.82342 -0.79536 -0.77291 -0.76804 -0.76568 -0.73866 -0.67623 -0.65950 -0.64379 -0.64093 -0.62318 -0.60838 -0.57047 -0.56164 -0.53670 -0.53115 -0.50925 -0.49647 -0.49501 -0.48991 -0.48360 -0.46775 -0.45991 -0.45013 -0.44388 -0.44282 -0.44084 -0.42231 -0.41375 -0.40214 -0.39841 -0.39567 -0.39229 -0.38267 -0.37755 -0.36477 -0.35958 -0.35519 -0.34757 -0.34190 -0.32442 -0.32286 -0.31216 -0.29806 -0.27492 -0.25807 -0.25491 -0.24571 -0.06748 -0.03126 -0.00456 0.00004 0.00188 0.01078 0.01395 0.01855 0.01948 0.02358 0.02851 0.03134 0.03688 0.04016 0.04186 0.04657 0.05052 0.05094 0.05314 0.05619 0.06219 0.06752 0.06866 0.06909 0.07366 0.07911 0.08061 0.08443 0.08624 0.08860 0.09124 0.09745 0.10100 0.10292 0.10449 0.11019 0.12097 0.12169 0.12501 0.12651 0.13091 0.13279 0.13548 0.13679 0.14011 0.14102 0.14717 0.14961 0.15367 0.15499 0.15722 0.15896 0.16649 0.16824 0.17187 0.17539 0.18107 0.18275 0.18802 0.18954 0.19280 0.19370 0.19701 0.19908 0.20202 0.20542 0.20940 0.21238 0.21388 0.21623 0.22257 0.22639 0.22853 0.23089 0.23484 0.23821 0.24019 0.24235 0.24465 0.24716 0.25006 0.25673 0.26178 0.26554 0.27239 0.27556 0.27682 0.27870 0.28303 0.29001 0.29374 0.29549 0.29942 0.30466 0.31291 0.31417 0.31743 0.32205 0.32815 0.32912 0.33472 0.34103 0.34322 0.34788 0.35517 0.35575 0.35690 0.36335 0.36736 0.37351 0.38461 0.38934 0.39489 0.40747 0.40903 0.41685 0.42371 0.42539 0.42924 0.43591 0.44073 0.45326 0.45484 0.46509 0.47326 0.48031 0.49184 0.49854 0.50336 0.51366 0.51919 0.52285 0.53153 0.53511 0.53951 0.54696 0.55368 0.55920 0.55987 0.56485 0.57067 0.57374 0.57567 0.59049 0.59503 0.60640 0.61159 0.61822 0.62564 0.63271 0.64192 0.64370 0.64644 0.65428 0.66025 0.67024 0.67381 0.68139 0.68441 0.68656 0.69189 0.69196 0.69806 0.70547 0.70838 0.71260 0.71820 0.73301 0.74444 0.75281 0.75712 0.76651 0.77080 0.77496 0.79998 0.80498 0.81708 0.81955 0.83330 0.83496 0.83978 0.85305 0.85750 0.86119 0.87193 0.87593 0.87889 0.88631 0.89153 0.89209 0.90843 0.91625 0.93198 0.94156 0.94997 0.95401 0.96400 0.97150 0.98006 0.98197 0.99488 1.00149 1.01524 1.01902 1.02729 1.03671 1.04184 1.05519 1.06197 1.06433 1.07927 1.08721 1.09125 1.10424 1.10970 1.11268 1.12133 1.13159 1.15576 1.18384 1.19348 1.20543 1.21764 1.23156 1.23703 1.24596 1.25817 1.26306 1.27646 1.28310 1.29642 1.30291 1.31316 1.32517 1.34938 1.38252 1.38987 1.42293 1.44292 1.46561 1.47004 1.47753 1.48082 1.49456 1.50322 1.50576 1.52249 1.52924 1.53313 1.54791 1.55082 1.55596 1.55632 1.55796 1.56656 1.57890 1.58546 1.60317 1.61020 1.62038 1.62511 1.62605 1.63388 1.64030 1.64596 1.65080 1.65806 1.66613 1.68341 1.69699 1.70229 1.70673 1.72103 1.73736 1.75045 1.75434 1.76242 1.76574 1.77185 1.79191 1.80594 1.82220 1.82520 1.83164 1.84078 1.86061 1.86332 1.87399 1.87581 1.88145 1.90352 1.91303 1.91963 1.93209 1.93492 1.94568 1.95052 1.95760 1.96622 1.96880 1.97331 1.98777 2.01312 2.02318 2.03328 2.04575 2.05121 2.06869 2.07645 2.09306 2.10179 2.11384 2.12437 2.13682 2.16586 2.17395 2.18494 2.26840 2.27333 2.28254 2.31077 2.31530 2.32505 2.32974 2.34414 2.35761 2.39031 2.39770 2.40992 2.41892 2.43498 2.45670 2.46404 2.47263 2.48138 2.49289 2.49553 2.51071 2.56668 2.57498 2.58999 2.59818 2.61861 2.62735 2.63316 2.63904 2.64506 2.65231 2.65335 2.68857 2.69333 2.70073 2.70427 2.70820 2.72117 2.74505 2.74790 2.77068 2.77608 2.77728 2.78471 2.79275 2.79899 2.80243 2.82900 2.83114 2.83312 2.84855 2.85025 2.87817 2.88364 2.89026 2.91027 2.91435 2.92346 2.92740 2.93434 2.96935 2.98303 2.99942 3.03564 3.04623 3.06815 3.08246 3.09110 3.10686 3.12514 3.16861 3.18593 3.20595 3.22778 3.23243 3.26267 3.28720 3.29913 3.31650 3.35567 3.36076 3.40343 3.41191 3.46386 3.48397 3.51572 3.54452 3.58927 3.64423 3.74383 3.80033 3.80132 3.80572 3.82025 3.82367 3.82643 3.84300 3.92510 3.97699 3.98191 3.99713 4.02359 4.08450 4.14627 4.15778 4.21348 4.21609 4.24157 4.41288 4.50458 4.75612 4.83892 5.00486 5.04608 5.05038 5.10201 5.10877 5.15100 5.17680 5.44956 5.45992 5.49280 5.68579 5.88793 7.22786 7.99097 13.93904 14.00213 14.01844 17.37068 17.39232 17.49788 23.59502 23.76570 23.83868 23.84834 23.91345 23.93873 23.94492 23.96417 23.97443 24.04883 24.08845 24.16916 24.17905 35.55354 49.89595 49.90750 49.91444 49.94524 163.34454 189.19126 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 -0.115189 -0.032565 -0.132243 -0.001055 -0.107068 0.251033 -0.345951 -0.119222 0.808644 -0.235570 0.378852 -0.192231 -0.148187 0.417865 -0.791628 -0.274480 -0.717159 -0.563609 -0.428810 -0.147864 0.153772 0.193695 0.179018 0.187757 0.164103 0.138690 0.134398 0.145471 0.153775 0.170862 0.148294 0.157562 0.174632 0.131273 0.131414 0.131719 -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 -0.115189 -0.032565 -0.132243 -0.001055 -0.107068 0.251033 -0.345951 -0.119222 0.808644 -0.235570 0.532624 0.180481 0.203673 0.556555 -0.657231 -0.143206 -0.585745 -0.093502 0.051679 -0.016145 -0.00000 2.35593727e-01 -2.63691200e-01 -5.48956965e-01 2.98576360e+02 -8.02954223e-01 2.09642616e+02 1.45166991e+01 -2.19834415e+01 1.60429446e+02 -2.1255 -0.7931 -0.0019 0.0007 0.0022 3.4931 11.9922 18.7008 25.6135 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 11.9299 18.6963 25.5917 40.2435 44.3718 52.1210 68.8534 78.8406 98.8756 125.7218 147.8864 172.1198 216.2171 222.9118 239.4163 258.9136 265.4292 298.0784 333.8409 348.3415 378.3249 399.0897 405.2342 421.3451 451.3648 478.2722 498.9747 530.3191 587.5498 631.8276 657.5076 674.5114 696.5931 701.9342 724.2386 776.2215 785.0873 796.6135 815.2993 821.1873 826.0951 853.6318 856.0762 937.7501 942.3370 953.3511 971.9525 981.2836 989.7250 1007.4839 1014.9618 1026.4448 1045.5481 1045.9790 1058.3107 1069.3731 1109.6718 1114.9068 1121.0262 1179.4385 1183.9724 1194.4653 1207.6339 1219.2731 1275.7031 1309.9808 1320.1565 1333.3590 1364.9848 1398.1077 1398.5791 1424.5886 1427.6013 1454.8630 1480.2805 1482.8646 1484.6695 1495.9932 1497.5151 1499.7875 1510.4800 1514.7807 1533.6085 1609.3063 1632.1958 1649.2304 3034.7821 3035.4595 3054.7324 3056.9473 3099.9480 3101.4454 3104.3614 3106.7825 3126.3878 3128.1931 3165.0919 3174.1133 3183.6665 3192.4467 3201.1540 3289.5985 4.4026 4.4113 3.1449 6.2920 3.0351 3.9006 3.5258 3.2795 5.1315 6.1998 3.1019 2.4529 5.3729 3.5471 1.6772 2.3510 1.8351 3.5984 4.4222 7.7437 5.3113 4.6743 2.8794 6.6251 7.9992 4.8339 4.2529 6.4261 9.0477 6.4694 9.1343 6.2521 1.7267 6.0214 3.2651 1.6769 4.0105 3.3610 1.8627 1.2632 1.2213 2.1382 2.3964 1.4185 2.7146 10.4248 9.9564 3.2100 1.3702 1.2937 6.2226 4.7711 3.1442 4.2274 2.4062 3.6417 1.7142 1.9961 2.0305 1.5588 1.6101 1.1309 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Gaussian 16 22-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C13H16NO4PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1821609999998 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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 CONF49 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 1863.9701061158 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 -0.0357767545 0.000000 1.927995 0.000000 3.037336 1.663528 0.000000 2.974306 1.588515 2.553523 0.000000 3.038685 1.599869 2.472040 2.501663 0.000000 5.389336 4.604050 3.436679 4.539225 5.782506 0.000000 4.714189 3.538267 2.299283 3.485399 4.534813 1.394075 0.000000 4.866163 4.562046 3.515588 4.807752 5.889328 1.356753 2.252463 0.000000 5.932613 5.909018 4.947550 6.118945 7.292121 2.408434 3.614516 1.458819 0.000000 3.574124 2.639553 1.360938 3.101788 3.776441 2.137185 1.310056 2.182167 3.633568 0.000000 3.645576 3.456095 2.494992 4.053625 4.772550 2.218096 2.278878 1.366236 2.594390 1.416767 0.000000 4.377170 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6.453995 7.763636 4.513373 5.238990 5.188071 1.517350 8.873060 8.117353 10.116168 9.461455 6.620846 0.000000 8.314189 8.594605 7.722500 8.767403 10.026900 5.036823 6.353356 4.258969 2.800170 6.428095 5.287533 9.323661 10.736514 2.416349 2.414628 1.394417 1.395436 8.988761 10.384310 0.000000 3.227477 3.569701 2.907881 4.439863 4.873491 3.267962 3.304324 2.212758 3.062635 2.235512 1.074712 5.391399 5.357948 4.421181 3.089784 5.449100 4.440760 5.899914 5.111585 5.462427 0.000000 4.625875 2.767569 2.562915 2.096555 2.947802 4.205343 2.885669 4.952446 6.356053 3.094563 4.456376 1.091265 4.298891 6.974199 7.323128 8.350581 8.642753 2.163031 4.712368 9.101565 5.153141 0.000000 4.817189 3.158629 3.796922 2.066415 3.005500 5.723737 4.495016 6.350962 7.712085 4.517262 5.747063 1.091811 4.371793 8.382367 8.563552 9.719465 9.875186 2.179120 5.273903 10.401325 6.276387 1.780980 0.000000 2.988546 2.863255 3.793660 4.147367 2.078937 7.146286 6.073014 6.901392 8.167331 5.016943 5.591289 5.010987 1.092945 9.384286 8.357661 10.586896 9.690615 6.406397 2.174355 10.729306 5.283294 4.998793 4.942583 0.000000 4.398231 3.516271 4.219856 4.438366 2.016591 7.631443 6.370663 7.681031 9.062648 5.575849 6.484112 4.799576 1.089844 10.146306 9.475443 11.439428 10.849809 6.300356 2.171076 11.762895 6.421937 4.665192 4.451500 1.776312 0.000000 7.456654 6.968380 5.851015 6.819970 8.223212 2.457183 3.819362 2.699094 2.153030 4.510113 4.058275 6.905344 9.182202 1.082581 3.400408 2.151244 3.872084 6.435569 8.869282 3.398609 4.861819 6.532323 7.988958 9.482284 10.066068 0.000000 5.215228 5.858209 5.228287 6.439266 7.266661 4.036995 4.818136 2.694736 2.159018 4.221948 2.812130 7.351798 7.766340 3.404388 1.083583 3.870282 2.144410 7.481501 7.484136 3.394275 2.436159 7.185021 8.328404 7.595133 8.837107 4.298573 0.000000 6.282991 4.737740 4.794817 3.357145 5.142831 5.040213 4.167769 6.022035 7.172426 4.837107 5.969632 2.141458 6.573584 7.441356 8.266739 8.709468 9.422112 1.093775 7.186271 9.624170 6.787272 2.516679 2.511281 7.149455 6.810203 6.823918 8.345706 0.000000 5.348213 4.210304 4.764651 2.630656 4.902251 5.248101 4.497798 5.906327 6.987054 4.815158 5.710502 2.155926 6.343561 7.440151 7.866221 8.638205 9.006539 1.091953 7.198355 9.358096 6.345146 3.069220 2.531388 6.662871 6.662825 7.036492 7.818417 1.775493 0.000000 5.205112 3.936120 3.857293 2.674758 4.854867 3.566280 2.908535 4.410197 5.502383 3.535836 4.444349 2.147525 6.278835 5.855342 6.545429 7.112711 7.688989 1.091038 6.779544 7.941574 5.272155 2.475763 3.074731 6.699269 6.785185 5.367332 6.636896 1.773248 1.780409 0.000000 4.867896 4.361427 4.339306 5.748955 3.397330 7.551586 6.481577 7.369594 8.620355 5.523232 6.130529 6.234807 2.143674 9.762296 8.872499 10.963628 10.180909 7.686422 1.093807 11.157341 5.886702 5.779162 6.243568 2.522407 2.496497 9.806882 8.178934 8.241532 8.233485 7.867715 0.000000 4.860236 3.704537 3.293669 4.848741 2.701579 6.394287 5.203077 6.493349 7.847610 4.496330 5.414072 4.998659 2.160824 8.835748 8.364736 10.122494 9.714434 6.415923 1.091802 10.522066 5.485449 4.347845 5.070302 3.078714 2.523890 8.710098 7.851127 6.835955 7.114357 6.592111 1.775856 0.000000 3.669483 3.142473 2.793750 4.634340 2.781801 5.870166 4.899091 5.609682 6.850509 3.847183 4.364886 5.252940 2.165760 8.006922 7.123706 9.203308 8.447685 6.574428 1.091579 9.403247 4.146753 4.757886 5.548929 2.509345 3.079051 8.088438 6.467354 7.227114 7.165744 6.562596 1.771783 1.772162 0.000000 9.250564 9.108549 8.080580 9.018680 10.462328 4.830120 6.221601 4.629738 3.401361 6.721872 5.935165 9.247276 11.341543 2.144733 3.870659 1.083928 3.396686 8.689969 10.985516 2.152605 6.458695 8.953237 10.336789 11.518667 12.288239 2.473163 4.954208 9.107138 9.150997 7.600905 11.853436 10.921091 10.103503 0.000000 7.557150 8.284305 7.634729 8.729145 9.721703 5.789865 6.873349 4.622181 3.402449 6.525429 5.158223 9.579236 10.222007 3.873379 2.144419 3.396796 1.083875 9.485525 9.893105 2.153993 4.895429 9.433074 10.595138 10.016352 11.296230 4.955952 2.463560 10.291284 9.760934 8.540028 10.538348 10.240591 8.851503 4.294461 0.000000 9.298739 9.651570 8.800949 9.815077 11.094214 6.095495 7.425854 5.342896 3.884098 7.510964 6.354898 10.378627 11.785666 3.398205 3.396333 2.153542 2.153795 9.997428 11.421704 1.083929 6.478190 10.172288 11.456465 11.750180 12.819629 4.293973 4.287858 10.619453 10.333494 8.942570 12.170488 11.573399 10.425620 2.481915 2.482678 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:-1.9487,-1.5991,1.7305;-2.3929,-.1961,.4849;-1.421,-.1076,-.8623;-2.3377,1.2765,1.0779;-3.8124,-.2455,-.2514;1.7165,1.2911,-.9635;.3369,1.3451,-1.1559;2.0644,.0864,-.4452;3.4787,-.1501,-.1772;-.0936,.1737,-.7575;.9406,-.6752,-.2915;-2.6032,2.478,.2785;-4.4645,-1.4798,-.6688;4.4451,.7997,-.5397;3.8865,-1.3379,.4482;5.791,.5617,-.2803;5.2329,-1.5698,.7039;-1.737,3.5883,.8292;-3.842,-2.0503,-1.9295;6.1899,-.6215,.3404;.8347,-1.6711,.0984;-2.3681,2.272,-.767;-3.6698,2.6908,.3741;-4.4227,-2.1895,.1613;-5.5011,-1.184,-.8293;4.1357,1.7178,-1.0227;3.1495,-2.0763,.7409;-1.9477,4.5167,.2906;-1.9396,3.7467,1.8904;-.6823,3.3426,.6964;-4.415,-2.9246,-2.2516;-3.8495,-1.3116,-2.7334;-2.8105,-2.3613,-1.754;6.5301,1.3018,-.5645;5.5362,-2.49,1.1896;7.2393,-.8039,.5414; 0.5513556 0.1403535 0.1274477 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= 1.20D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.42D-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= 570 570 570 570 570 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55575852667 -1600.55575852662 0.000000000049 -1600.55575853 2 1.596048217694e+03 -7.496427070028e+03 2.435888764446e+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. PT230.800S 2024-09-22T08:30:12.000 -88.81480 -77.21375 -19.22131 -19.18316 -19.16830 -19.16488 -14.36968 -10.28230 -10.26206 -10.24586 -10.23961 -10.21099 -10.19686 -10.19377 -10.19335 -10.19305 -10.19279 -10.19197 -10.17529 -10.16714 -7.90281 -6.69377 -5.86738 -5.85936 -5.85919 -4.85650 -4.85574 -4.85369 -1.16177 -1.11795 -1.06995 -1.05036 -0.89199 -0.87220 -0.82342 -0.79536 -0.77291 -0.76804 -0.76568 -0.73866 -0.67623 -0.65950 -0.64379 -0.64093 -0.62318 -0.60838 -0.57047 -0.56164 -0.53670 -0.53115 -0.50925 -0.49647 -0.49501 -0.48991 -0.48360 -0.46775 -0.45991 -0.45013 -0.44388 -0.44282 -0.44084 -0.42231 -0.41375 -0.40214 -0.39841 -0.39567 -0.39229 -0.38267 -0.37755 -0.36477 -0.35958 -0.35519 -0.34757 -0.34190 -0.32442 -0.32286 -0.31216 -0.29806 -0.27492 -0.25807 -0.25491 -0.24571 -0.06748 -0.03126 -0.00456 0.00004 0.00188 0.01078 0.01395 0.01855 0.01948 0.02358 0.02851 0.03134 0.03688 0.04016 0.04186 0.04657 0.05052 0.05094 0.05314 0.05619 0.06219 0.06752 0.06866 0.06909 0.07366 0.07911 0.08061 0.08443 0.08624 0.08860 0.09124 0.09745 0.10100 0.10292 0.10449 0.11019 0.12097 0.12169 0.12501 0.12651 0.13091 0.13279 0.13548 0.13679 0.14011 0.14102 0.14717 0.14961 0.15367 0.15499 0.15722 0.15896 0.16649 0.16824 0.17187 0.17539 0.18107 0.18275 0.18802 0.18954 0.19280 0.19370 0.19701 0.19908 0.20202 0.20542 0.20940 0.21238 0.21388 0.21623 0.22257 0.22639 0.22853 0.23089 0.23484 0.23821 0.24019 0.24235 0.24465 0.24716 0.25006 0.25673 0.26178 0.26554 0.27239 0.27556 0.27682 0.27870 0.28303 0.29001 0.29374 0.29549 0.29942 0.30466 0.31291 0.31417 0.31743 0.32205 0.32815 0.32912 0.33472 0.34103 0.34322 0.34788 0.35517 0.35575 0.35690 0.36335 0.36736 0.37351 0.38461 0.38934 0.39489 0.40747 0.40903 0.41685 0.42371 0.42539 0.42924 0.43591 0.44073 0.45326 0.45484 0.46509 0.47326 0.48031 0.49184 0.49854 0.50336 0.51366 0.51919 0.52285 0.53153 0.53511 0.53951 0.54696 0.55368 0.55920 0.55987 0.56485 0.57067 0.57374 0.57567 0.59049 0.59503 0.60640 0.61159 0.61822 0.62564 0.63271 0.64192 0.64370 0.64644 0.65428 0.66025 0.67024 0.67381 0.68139 0.68441 0.68656 0.69189 0.69196 0.69806 0.70547 0.70838 0.71260 0.71820 0.73301 0.74444 0.75281 0.75712 0.76651 0.77080 0.77496 0.79998 0.80498 0.81708 0.81955 0.83330 0.83496 0.83978 0.85305 0.85750 0.86119 0.87193 0.87593 0.87889 0.88631 0.89153 0.89209 0.90843 0.91625 0.93198 0.94156 0.94997 0.95401 0.96400 0.97150 0.98006 0.98197 0.99488 1.00149 1.01524 1.01902 1.02729 1.03671 1.04184 1.05519 1.06197 1.06433 1.07927 1.08721 1.09125 1.10424 1.10970 1.11268 1.12133 1.13159 1.15576 1.18384 1.19348 1.20543 1.21764 1.23156 1.23703 1.24596 1.25817 1.26306 1.27646 1.28310 1.29642 1.30291 1.31316 1.32517 1.34938 1.38252 1.38987 1.42293 1.44292 1.46561 1.47004 1.47753 1.48082 1.49456 1.50322 1.50576 1.52249 1.52924 1.53313 1.54791 1.55082 1.55596 1.55632 1.55796 1.56656 1.57890 1.58546 1.60317 1.61020 1.62038 1.62511 1.62605 1.63388 1.64030 1.64596 1.65080 1.65806 1.66613 1.68341 1.69699 1.70229 1.70673 1.72103 1.73736 1.75045 1.75434 1.76242 1.76574 1.77185 1.79191 1.80594 1.82220 1.82520 1.83164 1.84078 1.86061 1.86332 1.87399 1.87581 1.88145 1.90352 1.91303 1.91963 1.93209 1.93492 1.94568 1.95052 1.95760 1.96622 1.96880 1.97331 1.98777 2.01312 2.02318 2.03328 2.04575 2.05121 2.06869 2.07645 2.09306 2.10179 2.11384 2.12437 2.13682 2.16586 2.17395 2.18494 2.26840 2.27333 2.28254 2.31077 2.31530 2.32505 2.32974 2.34414 2.35761 2.39031 2.39770 2.40992 2.41892 2.43498 2.45670 2.46404 2.47263 2.48138 2.49289 2.49553 2.51071 2.56668 2.57498 2.58999 2.59818 2.61861 2.62735 2.63316 2.63904 2.64506 2.65231 2.65335 2.68857 2.69333 2.70073 2.70427 2.70820 2.72117 2.74505 2.74790 2.77068 2.77608 2.77728 2.78471 2.79275 2.79899 2.80243 2.82900 2.83114 2.83312 2.84855 2.85025 2.87817 2.88364 2.89026 2.91027 2.91435 2.92346 2.92740 2.93434 2.96935 2.98303 2.99942 3.03564 3.04623 3.06815 3.08246 3.09110 3.10686 3.12514 3.16861 3.18593 3.20595 3.22778 3.23243 3.26267 3.28720 3.29913 3.31650 3.35567 3.36076 3.40343 3.41191 3.46386 3.48397 3.51572 3.54452 3.58927 3.64423 3.74383 3.80033 3.80132 3.80572 3.82025 3.82367 3.82643 3.84300 3.92510 3.97699 3.98191 3.99713 4.02359 4.08450 4.14627 4.15778 4.21348 4.21609 4.24157 4.41288 4.50458 4.75612 4.83892 5.00486 5.04608 5.05038 5.10201 5.10877 5.15100 5.17680 5.44956 5.45992 5.49280 5.68579 5.88793 7.22786 7.99097 13.93904 14.00213 14.01844 17.37068 17.39232 17.49788 23.59502 23.76570 23.83868 23.84834 23.91345 23.93873 23.94492 23.96417 23.97443 24.04883 24.08845 24.16916 24.17905 35.55354 49.89595 49.90750 49.91444 49.94524 163.34454 189.19126 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 -0.115189 -0.032565 -0.132243 -0.001055 -0.107068 0.251034 -0.345951 -0.119222 0.808644 -0.235570 0.378852 -0.192231 -0.148187 0.417865 -0.791628 -0.274480 -0.717159 -0.563609 -0.428810 -0.147864 0.153772 0.193695 0.179018 0.187757 0.164103 0.138690 0.134398 0.145471 0.153775 0.170862 0.148294 0.157562 0.174633 0.131273 0.131414 0.131719 -0.00000 0.5988 -0.6702 -1.3953 1.6597 -104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404 19.2751 -1.0730 -18.2021 -2.7427 9.4095 3.1404 14.6836 20.8038 -13.5841 -25.1750 -12.7103 -18.9881 -16.6332 1.4778 2.1629 -28.2296 -7728.9555 -1854.9498 -910.2250 103.4774 160.4453 -57.3378 6.8420 24.4856 14.7226 -1648.2170 -1706.4311 -470.3685 -40.6335 38.9954 0.1468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5557585 RMSD=3.717e-10 Dipole=0.3335556,-0.3428262,-0.4445245 Quadrupole=13.2425228,0.3431185,-13.5856413,3.5893947,7.7557665,0.2404746 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.6301919661 -1.5555017775 2.0362349584 0 -2.2811782103 -0.7140793236 0.4283205621 0 -1.2491750464 -0.7772334031 -0.8748708049 0 -2.6131504466 0.8335746859 0.5622606331 0 -3.5869521149 -1.3129462294 -0.275877794 0 1.4821400099 1.2537693542 -1.3499615456 0 0.1471003492 0.9144321093 -1.5643533913 0 2.0533286416 0.3671609901 -0.496469277 0 3.4576668798 0.5669325778 -0.1557654687 0 -0.034506207 -0.1642537491 -0.8434492627 0 1.1252120529 -0.5689270757 -0.1373892433 0 -3.0809206552 1.6576986192 -0.5580568226 0 -3.9028539261 -2.7347021844 -0.3184871603 0 4.2070348379 1.5803322294 -0.7714190695 0 4.0744927687 -0.2591148629 0.7957737965 0 5.5459289588 1.7597012559 -0.4391896293 0 5.4127863011 -0.0749898285 1.1226324477 0 -2.5397481393 3.0540631765 -0.3493562575 0 -3.0658341457 -3.4697409913 -1.3487618125 0 6.1534949435 0.9343813283 0.5063840713 0 1.2189709834 -1.4082994289 0.527193019 0 -2.7206516825 1.2277200197 -1.4941039903 0 -4.1720463945 1.6231339816 -0.5406938939 0 -3.7671617791 -3.1481419121 0.6841012628 0 -4.9630674811 -2.7574242524 -0.5698654087 0 3.735801842 2.220340976 -1.5064769629 0 3.5048671523 -1.0403876884 1.2849472634 0 -2.9130002074 3.7118566495 -1.139504355 0 -2.8588650821 3.4521773072 0.6160611597 0 -1.4496149621 3.0445598039 -0.3927590035 0 -3.3951323009 -4.5112629647 -1.4054036134 0 -3.1768953066 -3.0136626317 -2.3345048316 0 -2.0082830725 -3.4581469189 -1.078583445 0 6.1164916294 2.545509143 -0.9207133748 0 5.8783255649 -0.7176884918 1.8608709937 0 7.196850841 1.0768879609 0.7632936353 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:-1.6302,-1.5555,2.0362;-2.2812,-.7141,.4283;-1.2492,-.7772,-.8749;-2.6132,.8336,.5623;-3.587,-1.3129,-.2759;1.4821,1.2538,-1.35;.1471,.9144,-1.5644;2.0533,.3672,-.4965;3.4577,.5669,-.1558;-.0345,-.1643,-.8434;1.1252,-.5689,-.1374;-3.0809,1.6577,-.5581;-3.9029,-2.7347,-.3185;4.207,1.5803,-.7714;4.0745,-.2591,.7958;5.5459,1.7597,-.4392;5.4128,-.075,1.1226;-2.5397,3.0541,-.3494;-3.0658,-3.4697,-1.3488;6.1535,.9344,.5064;1.219,-1.4083,.5272;-2.7207,1.2277,-1.4941;-4.172,1.6231,-.5407;-3.7672,-3.1481,.6841;-4.9631,-2.7574,-.5699;3.7358,2.2203,-1.5065;3.5049,-1.0404,1.2849;-2.913,3.7119,-1.1395;-2.8589,3.4522,.6161;-1.4496,3.0446,-.3928;-3.3951,-4.5113,-1.4054;-3.1769,-3.0137,-2.3345;-2.0083,-3.4581,-1.0786;6.1165,2.5455,-.9207;5.8783,-.7177,1.8609;7.1969,1.0769,.7633; 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 CONF49 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 1863.9701061158 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 -0.0357767545 0.000000 1.927995 0.000000 3.037336 1.663528 0.000000 2.974306 1.588515 2.553523 0.000000 3.038685 1.599869 2.472040 2.501663 0.000000 5.389336 4.604050 3.436679 4.539225 5.782506 0.000000 4.714189 3.538267 2.299283 3.485399 4.534813 1.394075 0.000000 4.866163 4.562046 3.515588 4.807752 5.889328 1.356753 2.252463 0.000000 5.932613 5.909018 4.947550 6.118945 7.292121 2.408434 3.614516 1.458819 0.000000 3.574124 2.639553 1.360938 3.101788 3.776441 2.137185 1.310056 2.182167 3.633568 0.000000 3.645576 3.456095 2.494992 4.053625 4.772550 2.218096 2.278878 1.366236 2.594390 1.416767 0.000000 4.377170 2.690327 3.063422 1.467345 3.026619 4.648849 3.461964 5.294317 6.641140 3.561123 4.777696 0.000000 3.478537 2.696381 3.344138 3.895080 1.457052 6.780118 5.592003 6.717838 8.068738 4.674067 5.477666 4.475059 0.000000 7.196499 6.985743 5.944665 6.989369 8.328436 2.804711 4.189897 2.487133 1.402698 4.586877 3.810373 7.291488 9.197552 0.000000 5.980200 6.382521 5.603654 6.780344 7.807479 3.689619 4.729886 2.479358 1.402945 4.424921 3.108864 7.530403 8.426635 2.420171 0.000000 8.283418 8.254439 7.266312 8.272315 9.637290 4.195218 5.579231 3.760413 2.421542 5.916611 5.005630 8.628271 10.463925 1.391110 2.786732 0.000000 7.254663 7.751619 6.990343 8.096615 9.191499 4.830042 5.993855 3.755389 2.422573 5.791929 4.496101 8.830061 9.794491 2.789509 1.389881 2.413111 0.000000 5.269386 3.856234 4.076834 2.401458 4.491415 4.518612 3.643267 5.323292 6.495559 4.108276 5.157802 1.512038 5.947169 6.918750 7.485763 8.189116 8.671824 0.000000 4.145309 3.371554 3.282441 4.730270 2.464631 6.557105 5.439706 6.453995 7.763636 4.513373 5.238990 5.188071 1.517350 8.873060 8.117353 10.116168 9.461455 6.620846 0.000000 8.314189 8.594605 7.722500 8.767403 10.026900 5.036823 6.353356 4.258969 2.800170 6.428095 5.287533 9.323661 10.736514 2.416349 2.414628 1.394417 1.395436 8.988761 10.384310 0.000000 3.227477 3.569701 2.907881 4.439863 4.873491 3.267962 3.304324 2.212758 3.062635 2.235512 1.074712 5.391399 5.357948 4.421181 3.089784 5.449100 4.440760 5.899914 5.111585 5.462427 0.000000 4.625875 2.767569 2.562915 2.096555 2.947802 4.205343 2.885669 4.952446 6.356053 3.094563 4.456376 1.091265 4.298891 6.974199 7.323128 8.350581 8.642753 2.163031 4.712368 9.101565 5.153141 0.000000 4.817189 3.158629 3.796922 2.066415 3.005500 5.723737 4.495016 6.350962 7.712085 4.517262 5.747063 1.091811 4.371793 8.382367 8.563552 9.719465 9.875186 2.179120 5.273903 10.401325 6.276387 1.780980 0.000000 2.988546 2.863255 3.793660 4.147367 2.078937 7.146286 6.073014 6.901392 8.167331 5.016943 5.591289 5.010987 1.092945 9.384286 8.357661 10.586896 9.690615 6.406397 2.174355 10.729306 5.283294 4.998793 4.942583 0.000000 4.398231 3.516271 4.219856 4.438366 2.016591 7.631443 6.370663 7.681031 9.062648 5.575849 6.484112 4.799576 1.089844 10.146306 9.475443 11.439428 10.849809 6.300356 2.171076 11.762895 6.421937 4.665192 4.451500 1.776312 0.000000 7.456654 6.968380 5.851015 6.819970 8.223212 2.457183 3.819362 2.699094 2.153030 4.510113 4.058275 6.905344 9.182202 1.082581 3.400408 2.151244 3.872084 6.435569 8.869282 3.398609 4.861819 6.532323 7.988958 9.482284 10.066068 0.000000 5.215228 5.858209 5.228287 6.439266 7.266661 4.036995 4.818136 2.694736 2.159018 4.221948 2.812130 7.351798 7.766340 3.404388 1.083583 3.870282 2.144410 7.481501 7.484136 3.394275 2.436159 7.185021 8.328404 7.595133 8.837107 4.298573 0.000000 6.282991 4.737740 4.794817 3.357145 5.142831 5.040213 4.167769 6.022035 7.172426 4.837107 5.969632 2.141458 6.573584 7.441356 8.266739 8.709468 9.422112 1.093775 7.186271 9.624170 6.787272 2.516679 2.511281 7.149455 6.810203 6.823918 8.345706 0.000000 5.348213 4.210304 4.764651 2.630656 4.902251 5.248101 4.497798 5.906327 6.987054 4.815158 5.710502 2.155926 6.343561 7.440151 7.866221 8.638205 9.006539 1.091953 7.198355 9.358096 6.345146 3.069220 2.531388 6.662871 6.662825 7.036492 7.818417 1.775493 0.000000 5.205112 3.936120 3.857293 2.674758 4.854867 3.566280 2.908535 4.410197 5.502383 3.535836 4.444349 2.147525 6.278835 5.855342 6.545429 7.112711 7.688989 1.091038 6.779544 7.941574 5.272155 2.475763 3.074731 6.699269 6.785185 5.367332 6.636896 1.773248 1.780409 0.000000 4.867896 4.361427 4.339306 5.748955 3.397330 7.551586 6.481577 7.369594 8.620355 5.523232 6.130529 6.234807 2.143674 9.762296 8.872499 10.963628 10.180909 7.686422 1.093807 11.157341 5.886702 5.779162 6.243568 2.522407 2.496497 9.806882 8.178934 8.241532 8.233485 7.867715 0.000000 4.860236 3.704537 3.293669 4.848741 2.701579 6.394287 5.203077 6.493349 7.847610 4.496330 5.414072 4.998659 2.160824 8.835748 8.364736 10.122494 9.714434 6.415923 1.091802 10.522066 5.485449 4.347845 5.070302 3.078714 2.523890 8.710098 7.851127 6.835955 7.114357 6.592111 1.775856 0.000000 3.669483 3.142473 2.793750 4.634340 2.781801 5.870166 4.899091 5.609682 6.850509 3.847183 4.364886 5.252940 2.165760 8.006922 7.123706 9.203308 8.447685 6.574428 1.091579 9.403247 4.146753 4.757886 5.548929 2.509345 3.079051 8.088438 6.467354 7.227114 7.165744 6.562596 1.771783 1.772162 0.000000 9.250564 9.108549 8.080580 9.018680 10.462328 4.830120 6.221601 4.629738 3.401361 6.721872 5.935165 9.247276 11.341543 2.144733 3.870659 1.083928 3.396686 8.689969 10.985516 2.152605 6.458695 8.953237 10.336789 11.518667 12.288239 2.473163 4.954208 9.107138 9.150997 7.600905 11.853436 10.921091 10.103503 0.000000 7.557150 8.284305 7.634729 8.729145 9.721703 5.789865 6.873349 4.622181 3.402449 6.525429 5.158223 9.579236 10.222007 3.873379 2.144419 3.396796 1.083875 9.485525 9.893105 2.153993 4.895429 9.433074 10.595138 10.016352 11.296230 4.955952 2.463560 10.291284 9.760934 8.540028 10.538348 10.240591 8.851503 4.294461 0.000000 9.298739 9.651570 8.800949 9.815077 11.094214 6.095495 7.425854 5.342896 3.884098 7.510964 6.354898 10.378627 11.785666 3.398205 3.396333 2.153542 2.153795 9.997428 11.421704 1.083929 6.478190 10.172288 11.456465 11.750180 12.819629 4.293973 4.287858 10.619453 10.333494 8.942570 12.170488 11.573399 10.425620 2.481915 2.482678 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:-1.9487,-1.5991,1.7305;-2.3929,-.1961,.4849;-1.421,-.1076,-.8623;-2.3377,1.2765,1.0779;-3.8124,-.2455,-.2514;1.7165,1.2911,-.9635;.3369,1.3451,-1.1559;2.0644,.0864,-.4452;3.4787,-.1501,-.1772;-.0936,.1737,-.7575;.9406,-.6752,-.2915;-2.6032,2.478,.2785;-4.4645,-1.4798,-.6688;4.4451,.7997,-.5397;3.8865,-1.3379,.4482;5.791,.5617,-.2803;5.2329,-1.5698,.7039;-1.737,3.5883,.8292;-3.842,-2.0503,-1.9295;6.1899,-.6215,.3404;.8347,-1.6711,.0984;-2.3681,2.272,-.767;-3.6698,2.6908,.3741;-4.4227,-2.1895,.1613;-5.5011,-1.184,-.8293;4.1357,1.7178,-1.0227;3.1495,-2.0763,.7409;-1.9477,4.5167,.2906;-1.9396,3.7467,1.8904;-.6823,3.3426,.6964;-4.415,-2.9246,-2.2516;-3.8495,-1.3116,-2.7334;-2.8105,-2.3613,-1.754;6.5301,1.3018,-.5645;5.5362,-2.49,1.1896;7.2393,-.8039,.5414; 0.5513556 0.1403535 0.1274477 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= 1.20D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 2.42D-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= 570 570 570 570 570 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.55575852667 -1600.55575852656 0.000000000104 -1600.55575853 2 1.596048217694e+03 -7.496427070028e+03 2.435888764446e+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 4.4713 277.29 0.2340 0.000 80 83 0.19282 81 83 -0.34495 82 83 0.58313 -1600.39144144 2 Singlet-A 4.5874 270.27 0.1102 0.000 80 83 0.29585 81 83 0.58926 82 83 0.24898 3 Singlet-A 4.7298 262.13 0.2822 0.000 80 83 0.60874 81 83 -0.17432 82 83 -0.29894 4 Singlet-A 4.7508 260.97 0.0033 0.000 79 83 0.54691 80 84 -0.11136 82 84 0.41398 5 Singlet-A 5.5291 224.24 0.0429 0.000 77 84 -0.10212 79 83 -0.34520 80 84 0.15257 81 84 -0.18033 82 84 0.54623 6 Singlet-A 5.6304 220.21 0.0115 0.000 78 83 0.63637 82 86 0.14942 82 87 0.18856 7 Singlet-A 5.6737 218.53 0.0174 0.000 79 83 -0.14100 80 84 0.10853 81 84 0.66406 8 Singlet-A 5.7634 215.12 0.0276 0.000 79 83 0.18237 80 84 0.66226 9 Singlet-A 5.8830 210.75 0.0270 0.000 80 86 -0.11740 81 85 -0.11435 81 86 0.13779 82 85 0.63146 10 Singlet-A 5.9610 207.99 0.0089 0.000 75 83 0.38037 76 83 0.14228 81 85 0.32380 81 86 -0.15893 81 88 0.10913 82 85 0.13774 82 86 0.34170 PT8836.300S 2024-09-22T08:48:41.000 -88.81480 -77.21375 -19.22131 -19.18316 -19.16830 -19.16488 -14.36968 -10.28230 -10.26206 -10.24586 -10.23961 -10.21099 -10.19686 -10.19377 -10.19335 -10.19305 -10.19279 -10.19197 -10.17529 -10.16714 -7.90281 -6.69377 -5.86738 -5.85936 -5.85919 -4.85650 -4.85574 -4.85369 -1.16177 -1.11795 -1.06995 -1.05036 -0.89199 -0.87220 -0.82342 -0.79536 -0.77291 -0.76804 -0.76568 -0.73866 -0.67623 -0.65950 -0.64379 -0.64093 -0.62318 -0.60838 -0.57047 -0.56164 -0.53670 -0.53115 -0.50925 -0.49647 -0.49501 -0.48991 -0.48360 -0.46775 -0.45991 -0.45013 -0.44388 -0.44282 -0.44084 -0.42231 -0.41375 -0.40214 -0.39841 -0.39567 -0.39229 -0.38267 -0.37755 -0.36477 -0.35958 -0.35519 -0.34757 -0.34190 -0.32442 -0.32286 -0.31216 -0.29806 -0.27492 -0.25807 -0.25491 -0.24571 -0.06748 -0.03126 -0.00456 0.00004 0.00188 0.01078 0.01395 0.01855 0.01948 0.02358 0.02851 0.03134 0.03688 0.04016 0.04186 0.04657 0.05052 0.05094 0.05314 0.05619 0.06219 0.06752 0.06866 0.06909 0.07366 0.07911 0.08061 0.08443 0.08624 0.08860 0.09124 0.09745 0.10100 0.10292 0.10449 0.11019 0.12097 0.12169 0.12501 0.12651 0.13091 0.13279 0.13548 0.13679 0.14011 0.14102 0.14717 0.14961 0.15367 0.15499 0.15722 0.15896 0.16649 0.16824 0.17187 0.17539 0.18107 0.18275 0.18802 0.18954 0.19280 0.19370 0.19701 0.19908 0.20202 0.20542 0.20940 0.21238 0.21388 0.21623 0.22257 0.22639 0.22853 0.23089 0.23484 0.23821 0.24019 0.24235 0.24465 0.24716 0.25006 0.25673 0.26178 0.26554 0.27239 0.27556 0.27682 0.27870 0.28303 0.29001 0.29374 0.29549 0.29942 0.30466 0.31291 0.31417 0.31743 0.32205 0.32815 0.32912 0.33472 0.34103 0.34322 0.34788 0.35517 0.35575 0.35690 0.36335 0.36736 0.37351 0.38461 0.38934 0.39489 0.40747 0.40903 0.41685 0.42371 0.42539 0.42924 0.43591 0.44073 0.45326 0.45484 0.46509 0.47326 0.48031 0.49184 0.49854 0.50336 0.51366 0.51919 0.52285 0.53153 0.53511 0.53951 0.54696 0.55368 0.55920 0.55987 0.56485 0.57067 0.57374 0.57567 0.59049 0.59503 0.60640 0.61159 0.61822 0.62564 0.63271 0.64192 0.64370 0.64644 0.65428 0.66025 0.67024 0.67381 0.68139 0.68441 0.68656 0.69189 0.69196 0.69806 0.70547 0.70838 0.71260 0.71820 0.73301 0.74444 0.75281 0.75712 0.76651 0.77080 0.77496 0.79998 0.80498 0.81708 0.81955 0.83330 0.83496 0.83978 0.85305 0.85750 0.86119 0.87193 0.87593 0.87889 0.88631 0.89153 0.89209 0.90843 0.91625 0.93198 0.94156 0.94997 0.95401 0.96400 0.97150 0.98006 0.98197 0.99488 1.00149 1.01524 1.01902 1.02729 1.03671 1.04184 1.05519 1.06197 1.06433 1.07927 1.08721 1.09125 1.10424 1.10970 1.11268 1.12133 1.13159 1.15576 1.18384 1.19348 1.20543 1.21764 1.23156 1.23703 1.24596 1.25817 1.26306 1.27646 1.28310 1.29642 1.30291 1.31316 1.32517 1.34938 1.38252 1.38987 1.42293 1.44292 1.46561 1.47004 1.47753 1.48082 1.49456 1.50322 1.50576 1.52249 1.52924 1.53313 1.54791 1.55082 1.55596 1.55632 1.55796 1.56656 1.57890 1.58546 1.60317 1.61020 1.62038 1.62511 1.62605 1.63388 1.64030 1.64596 1.65080 1.65806 1.66613 1.68341 1.69699 1.70229 1.70673 1.72103 1.73736 1.75045 1.75434 1.76242 1.76574 1.77185 1.79191 1.80594 1.82220 1.82520 1.83164 1.84078 1.86061 1.86332 1.87399 1.87581 1.88145 1.90352 1.91303 1.91963 1.93209 1.93492 1.94568 1.95052 1.95760 1.96622 1.96880 1.97331 1.98777 2.01312 2.02318 2.03328 2.04575 2.05121 2.06869 2.07645 2.09306 2.10179 2.11384 2.12437 2.13682 2.16586 2.17395 2.18494 2.26840 2.27333 2.28254 2.31077 2.31530 2.32505 2.32974 2.34414 2.35761 2.39031 2.39770 2.40992 2.41892 2.43498 2.45670 2.46404 2.47263 2.48138 2.49289 2.49553 2.51071 2.56668 2.57498 2.58999 2.59818 2.61861 2.62735 2.63316 2.63904 2.64506 2.65231 2.65335 2.68857 2.69333 2.70073 2.70427 2.70820 2.72117 2.74505 2.74790 2.77068 2.77608 2.77728 2.78471 2.79275 2.79899 2.80243 2.82900 2.83114 2.83312 2.84855 2.85025 2.87817 2.88364 2.89026 2.91027 2.91435 2.92346 2.92740 2.93434 2.96935 2.98303 2.99942 3.03564 3.04623 3.06815 3.08246 3.09110 3.10686 3.12514 3.16861 3.18593 3.20595 3.22778 3.23243 3.26267 3.28720 3.29913 3.31650 3.35567 3.36076 3.40343 3.41191 3.46386 3.48397 3.51572 3.54452 3.58927 3.64423 3.74383 3.80033 3.80132 3.80572 3.82025 3.82367 3.82643 3.84300 3.92510 3.97699 3.98191 3.99713 4.02359 4.08450 4.14627 4.15778 4.21348 4.21609 4.24157 4.41288 4.50458 4.75612 4.83892 5.00486 5.04608 5.05038 5.10201 5.10877 5.15100 5.17680 5.44956 5.45992 5.49280 5.68579 5.88793 7.22786 7.99097 13.93904 14.00213 14.01844 17.37068 17.39232 17.49788 23.59502 23.76570 23.83868 23.84834 23.91345 23.93873 23.94492 23.96417 23.97443 24.04883 24.08845 24.16916 24.17905 35.55354 49.89595 49.90750 49.91444 49.94524 163.34454 189.19126 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 -0.115189 -0.032565 -0.132243 -0.001055 -0.107068 0.251033 -0.345951 -0.119222 0.808644 -0.235570 0.378852 -0.192231 -0.148187 0.417865 -0.791628 -0.274480 -0.717159 -0.563609 -0.428810 -0.147864 0.153772 0.193695 0.179018 0.187757 0.164103 0.138690 0.134398 0.145471 0.153775 0.170862 0.148294 0.157562 0.174633 0.131273 0.131414 0.131719 -0.00000 0.5988 -0.6702 -1.3953 1.6597 -104.5553 -124.9034 -142.0325 -2.7427 9.4095 3.1404 19.2751 -1.0730 -18.2021 -2.7427 9.4095 3.1404 14.6836 20.8038 -13.5841 -25.1750 -12.7103 -18.9881 -16.6332 1.4778 2.1629 -28.2296 -7728.9555 -1854.9498 -910.2250 103.4774 160.4453 -57.3378 6.8420 24.4856 14.7226 -1648.2170 -1706.4311 -470.3685 -40.6335 38.9954 0.1468 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.5557585 RMSD=4.506e-10 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.6301919661 -1.5555017775 2.0362349584 0 -2.2811782103 -0.7140793236 0.4283205621 0 -1.2491750464 -0.7772334031 -0.8748708049 0 -2.6131504466 0.8335746859 0.5622606331 0 -3.5869521149 -1.3129462294 -0.275877794 0 1.4821400099 1.2537693542 -1.3499615456 0 0.1471003492 0.9144321093 -1.5643533913 0 2.0533286416 0.3671609901 -0.496469277 0 3.4576668798 0.5669325778 -0.1557654687 0 -0.034506207 -0.1642537491 -0.8434492627 0 1.1252120529 -0.5689270757 -0.1373892433 0 -3.0809206552 1.6576986192 -0.5580568226 0 -3.9028539261 -2.7347021844 -0.3184871603 0 4.2070348379 1.5803322294 -0.7714190695 0 4.0744927687 -0.2591148629 0.7957737965 0 5.5459289588 1.7597012559 -0.4391896293 0 5.4127863011 -0.0749898285 1.1226324477 0 -2.5397481393 3.0540631765 -0.3493562575 0 -3.0658341457 -3.4697409913 -1.3487618125 0 6.1534949435 0.9343813283 0.5063840713 0 1.2189709834 -1.4082994289 0.527193019 0 -2.7206516825 1.2277200197 -1.4941039903 0 -4.1720463945 1.6231339816 -0.5406938939 0 -3.7671617791 -3.1481419121 0.6841012628 0 -4.9630674811 -2.7574242524 -0.5698654087 0 3.735801842 2.220340976 -1.5064769629 0 3.5048671523 -1.0403876884 1.2849472634 0 -2.9130002074 3.7118566495 -1.139504355 0 -2.8588650821 3.4521773072 0.6160611597 0 -1.4496149621 3.0445598039 -0.3927590035 0 -3.3951323009 -4.5112629647 -1.4054036134 0 -3.1768953066 -3.0136626317 -2.3345048316 0 -2.0082830725 -3.4581469189 -1.078583445 0 6.1164916294 2.545509143 -0.9207133748 0 5.8783255649 -0.7176884918 1.8608709937 0 7.196850841 1.0768879609 0.7632936353 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:-1.6302,-1.5555,2.0362;-2.2812,-.7141,.4283;-1.2492,-.7772,-.8749;-2.6132,.8336,.5623;-3.587,-1.3129,-.2759;1.4821,1.2538,-1.35;.1471,.9144,-1.5644;2.0533,.3672,-.4965;3.4577,.5669,-.1558;-.0345,-.1643,-.8434;1.1252,-.5689,-.1374;-3.0809,1.6577,-.5581;-3.9029,-2.7347,-.3185;4.207,1.5803,-.7714;4.0745,-.2591,.7958;5.5459,1.7597,-.4392;5.4128,-.075,1.1226;-2.5397,3.0541,-.3494;-3.0658,-3.4697,-1.3488;6.1535,.9344,.5064;1.219,-1.4083,.5272;-2.7207,1.2277,-1.4941;-4.172,1.6231,-.5407;-3.7672,-3.1481,.6841;-4.9631,-2.7574,-.5699;3.7358,2.2203,-1.5065;3.5049,-1.0404,1.2849;-2.913,3.7119,-1.1395;-2.8589,3.4522,.6161;-1.4496,3.0446,-.3928;-3.3951,-4.5113,-1.4054;-3.1769,-3.0137,-2.3345;-2.0083,-3.4581,-1.0786;6.1165,2.5455,-.9207;5.8783,-.7177,1.8609;7.1969,1.0769,.7633; 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 CONF49 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 1863.9701061158 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 -0.0357767545 0.000000 1.927995 0.000000 3.037336 1.663528 0.000000 2.974306 1.588515 2.553523 0.000000 3.038685 1.599869 2.472040 2.501663 0.000000 5.389336 4.604050 3.436679 4.539225 5.782506 0.000000 4.714189 3.538267 2.299283 3.485399 4.534813 1.394075 0.000000 4.866163 4.562046 3.515588 4.807752 5.889328 1.356753 2.252463 0.000000 5.932613 5.909018 4.947550 6.118945 7.292121 2.408434 3.614516 1.458819 0.000000 3.574124 2.639553 1.360938 3.101788 3.776441 2.137185 1.310056 2.182167 3.633568 0.000000 3.645576 3.456095 2.494992 4.053625 4.772550 2.218096 2.278878 1.366236 2.594390 1.416767 0.000000 4.377170 2.690327 3.063422 1.467345 3.026619 4.648849 3.461964 5.294317 6.641140 3.561123 4.777696 0.000000 3.478537 2.696381 3.344138 3.895080 1.457052 6.780118 5.592003 6.717838 8.068738 4.674067 5.477666 4.475059 0.000000 7.196499 6.985743 5.944665 6.989369 8.328436 2.804711 4.189897 2.487133 1.402698 4.586877 3.810373 7.291488 9.197552 0.000000 5.980200 6.382521 5.603654 6.780344 7.807479 3.689619 4.729886 2.479358 1.402945 4.424921 3.108864 7.530403 8.426635 2.420171 0.000000 8.283418 8.254439 7.266312 8.272315 9.637290 4.195218 5.579231 3.760413 2.421542 5.916611 5.005630 8.628271 10.463925 1.391110 2.786732 0.000000 7.254663 7.751619 6.990343 8.096615 9.191499 4.830042 5.993855 3.755389 2.422573 5.791929 4.496101 8.830061 9.794491 2.789509 1.389881 2.413111 0.000000 5.269386 3.856234 4.076834 2.401458 4.491415 4.518612 3.643267 5.323292 6.495559 4.108276 5.157802 1.512038 5.947169 6.918750 7.485763 8.189116 8.671824 0.000000 4.145309 3.371554 3.282441 4.730270 2.464631 6.557105 5.439706 6.453995 7.763636 4.513373 5.238990 5.188071 1.517350 8.873060 8.117353 10.116168 9.461455 6.620846 0.000000 8.314189 8.594605 7.722500 8.767403 10.026900 5.036823 6.353356 4.258969 2.800170 6.428095 5.287533 9.323661 10.736514 2.416349 2.414628 1.394417 1.395436 8.988761 10.384310 0.000000 3.227477 3.569701 2.907881 4.439863 4.873491 3.267962 3.304324 2.212758 3.062635 2.235512 1.074712 5.391399 5.357948 4.421181 3.089784 5.449100 4.440760 5.899914 5.111585 5.462427 0.000000 4.625875 2.767569 2.562915 2.096555 2.947802 4.205343 2.885669 4.952446 6.356053 3.094563 4.456376 1.091265 4.298891 6.974199 7.323128 8.350581 8.642753 2.163031 4.712368 9.101565 5.153141 0.000000 4.817189 3.158629 3.796922 2.066415 3.005500 5.723737 4.495016 6.350962 7.712085 4.517262 5.747063 1.091811 4.371793 8.382367 8.563552 9.719465 9.875186 2.179120 5.273903 10.401325 6.276387 1.780980 0.000000 2.988546 2.863255 3.793660 4.147367 2.078937 7.146286 6.073014 6.901392 8.167331 5.016943 5.591289 5.010987 1.092945 9.384286 8.357661 10.586896 9.690615 6.406397 2.174355 10.729306 5.283294 4.998793 4.942583 0.000000 4.398231 3.516271 4.219856 4.438366 2.016591 7.631443 6.370663 7.681031 9.062648 5.575849 6.484112 4.799576 1.089844 10.146306 9.475443 11.439428 10.849809 6.300356 2.171076 11.762895 6.421937 4.665192 4.451500 1.776312 0.000000 7.456654 6.968380 5.851015 6.819970 8.223212 2.457183 3.819362 2.699094 2.153030 4.510113 4.058275 6.905344 9.182202 1.082581 3.400408 2.151244 3.872084 6.435569 8.869282 3.398609 4.861819 6.532323 7.988958 9.482284 10.066068 0.000000 5.215228 5.858209 5.228287 6.439266 7.266661 4.036995 4.818136 2.694736 2.159018 4.221948 2.812130 7.351798 7.766340 3.404388 1.083583 3.870282 2.144410 7.481501 7.484136 3.394275 2.436159 7.185021 8.328404 7.595133 8.837107 4.298573 0.000000 6.282991 4.737740 4.794817 3.357145 5.142831 5.040213 4.167769 6.022035 7.172426 4.837107 5.969632 2.141458 6.573584 7.441356 8.266739 8.709468 9.422112 1.093775 7.186271 9.624170 6.787272 2.516679 2.511281 7.149455 6.810203 6.823918 8.345706 0.000000 5.348213 4.210304 4.764651 2.630656 4.902251 5.248101 4.497798 5.906327 6.987054 4.815158 5.710502 2.155926 6.343561 7.440151 7.866221 8.638205 9.006539 1.091953 7.198355 9.358096 6.345146 3.069220 2.531388 6.662871 6.662825 7.036492 7.818417 1.775493 0.000000 5.205112 3.936120 3.857293 2.674758 4.854867 3.566280 2.908535 4.410197 5.502383 3.535836 4.444349 2.147525 6.278835 5.855342 6.545429 7.112711 7.688989 1.091038 6.779544 7.941574 5.272155 2.475763 3.074731 6.699269 6.785185 5.367332 6.636896 1.773248 1.780409 0.000000 4.867896 4.361427 4.339306 5.748955 3.397330 7.551586 6.481577 7.369594 8.620355 5.523232 6.130529 6.234807 2.143674 9.762296 8.872499 10.963628 10.180909 7.686422 1.093807 11.157341 5.886702 5.779162 6.243568 2.522407 2.496497 9.806882 8.178934 8.241532 8.233485 7.867715 0.000000 4.860236 3.704537 3.293669 4.848741 2.701579 6.394287 5.203077 6.493349 7.847610 4.496330 5.414072 4.998659 2.160824 8.835748 8.364736 10.122494 9.714434 6.415923 1.091802 10.522066 5.485449 4.347845 5.070302 3.078714 2.523890 8.710098 7.851127 6.835955 7.114357 6.592111 1.775856 0.000000 3.669483 3.142473 2.793750 4.634340 2.781801 5.870166 4.899091 5.609682 6.850509 3.847183 4.364886 5.252940 2.165760 8.006922 7.123706 9.203308 8.447685 6.574428 1.091579 9.403247 4.146753 4.757886 5.548929 2.509345 3.079051 8.088438 6.467354 7.227114 7.165744 6.562596 1.771783 1.772162 0.000000 9.250564 9.108549 8.080580 9.018680 10.462328 4.830120 6.221601 4.629738 3.401361 6.721872 5.935165 9.247276 11.341543 2.144733 3.870659 1.083928 3.396686 8.689969 10.985516 2.152605 6.458695 8.953237 10.336789 11.518667 12.288239 2.473163 4.954208 9.107138 9.150997 7.600905 11.853436 10.921091 10.103503 0.000000 7.557150 8.284305 7.634729 8.729145 9.721703 5.789865 6.873349 4.622181 3.402449 6.525429 5.158223 9.579236 10.222007 3.873379 2.144419 3.396796 1.083875 9.485525 9.893105 2.153993 4.895429 9.433074 10.595138 10.016352 11.296230 4.955952 2.463560 10.291284 9.760934 8.540028 10.538348 10.240591 8.851503 4.294461 0.000000 9.298739 9.651570 8.800949 9.815077 11.094214 6.095495 7.425854 5.342896 3.884098 7.510964 6.354898 10.378627 11.785666 3.398205 3.396333 2.153542 2.153795 9.997428 11.421704 1.083929 6.478190 10.172288 11.456465 11.750180 12.819629 4.293973 4.287858 10.619453 10.333494 8.942570 12.170488 11.573399 10.425620 2.481915 2.482678 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:-1.9487,-1.5991,1.7305;-2.3929,-.1961,.4849;-1.421,-.1076,-.8623;-2.3377,1.2765,1.0779;-3.8124,-.2455,-.2514;1.7165,1.2911,-.9635;.3369,1.3451,-1.1559;2.0644,.0864,-.4452;3.4787,-.1501,-.1772;-.0936,.1737,-.7575;.9406,-.6752,-.2915;-2.6032,2.478,.2785;-4.4645,-1.4798,-.6688;4.4451,.7997,-.5397;3.8865,-1.3379,.4482;5.791,.5617,-.2803;5.2329,-1.5698,.7039;-1.737,3.5883,.8292;-3.842,-2.0503,-1.9295;6.1899,-.6215,.3404;.8347,-1.6711,.0984;-2.3681,2.272,-.767;-3.6698,2.6908,.3741;-4.4227,-2.1895,.1613;-5.5011,-1.184,-.8293;4.1357,1.7178,-1.0227;3.1495,-2.0763,.7409;-1.9477,4.5167,.2906;-1.9396,3.7467,1.8904;-.6823,3.3426,.6964;-4.415,-2.9246,-2.2516;-3.8495,-1.3116,-2.7334;-2.8105,-2.3613,-1.754;6.5301,1.3018,-.5645;5.5362,-2.49,1.1896;7.2393,-.8039,.5414; 0.5513556 0.1403535 0.1274477 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= 1.06D-06 NBF= 940 NBsUse= 938 1.00D-06 EigRej= 8.39D-07 NBFU= 938 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= 1046 1046 1046 1046 1046 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1600.56030187942 -1600.65567588404 -0.095374004621 -1600.65202278803 0.003653096013 -1600.65818506770 -0.006162279669 -1600.65826422007 -0.000079152373 -1600.65829199629 -0.000027776223 -1600.65829402079 -0.000002024502 -1600.65829432814 -0.000000307343 -1600.65829435558 -0.000000027441 -1600.65829435658 -0.000000001005 -1600.65829435685 -0.000000000265 -1600.65829435671 0.000000000139 -1600.65829436 12 1.595631774124e+03 -7.496812885880e+03 2.436588488039e+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. PT7352.200S 2024-09-22T09:04:04.000 -88.81121 -77.19801 -19.21949 -19.18083 -19.16644 -19.16330 -14.36688 -10.27830 -10.25876 -10.24294 -10.23749 -10.20904 -10.19478 -10.19200 -10.19140 -10.19088 -10.19020 -10.18954 -10.17345 -10.16593 -7.89866 -6.67410 -5.86221 -5.85586 -5.85572 -4.83740 -4.83647 -4.83417 -1.15544 -1.10990 -1.06365 -1.04452 -0.88825 -0.86813 -0.81950 -0.79061 -0.77062 -0.76595 -0.76278 -0.73163 -0.67075 -0.65639 -0.64046 -0.63853 -0.61997 -0.60511 -0.56765 -0.55834 -0.53282 -0.52782 -0.50685 -0.49397 -0.49284 -0.48804 -0.48167 -0.46541 -0.45790 -0.44817 -0.44197 -0.44089 -0.43871 -0.42065 -0.41161 -0.40128 -0.39700 -0.39488 -0.39160 -0.38181 -0.37539 -0.36283 -0.35781 -0.35386 -0.34600 -0.34029 -0.32263 -0.32191 -0.31089 -0.29593 -0.27430 -0.25665 -0.25368 -0.24425 -0.06649 -0.03131 -0.00494 0.00011 0.00306 0.01032 0.01343 0.01764 0.01949 0.02373 0.02742 0.03082 0.03623 0.03850 0.04140 0.04548 0.04999 0.05022 0.05255 0.05565 0.06175 0.06621 0.06716 0.06787 0.07185 0.07767 0.07914 0.08309 0.08500 0.08813 0.08853 0.09693 0.10032 0.10141 0.10317 0.10840 0.11891 0.11952 0.12200 0.12365 0.12924 0.13028 0.13148 0.13425 0.13862 0.13960 0.14281 0.14686 0.15121 0.15260 0.15359 0.15639 0.16301 0.16433 0.16817 0.17250 0.17613 0.17811 0.18240 0.18452 0.18555 0.18743 0.19127 0.19227 0.19818 0.19960 0.20345 0.20734 0.20837 0.20947 0.21138 0.21734 0.22015 0.22538 0.22728 0.22978 0.23085 0.23581 0.23655 0.23881 0.24133 0.24986 0.25067 0.25720 0.26190 0.26231 0.26729 0.26892 0.27205 0.27730 0.27902 0.28239 0.28532 0.28849 0.29544 0.29723 0.30123 0.30410 0.30728 0.31098 0.31334 0.31653 0.31749 0.32231 0.32522 0.32859 0.32989 0.33502 0.34191 0.34241 0.34313 0.34563 0.35172 0.35912 0.36232 0.36630 0.37194 0.37613 0.37830 0.38355 0.38917 0.39351 0.39753 0.40045 0.40215 0.40751 0.41301 0.41614 0.42156 0.42475 0.42946 0.43189 0.43673 0.43848 0.44192 0.44924 0.45319 0.45519 0.45828 0.46151 0.46291 0.46861 0.47599 0.47924 0.48318 0.49293 0.49814 0.50057 0.50089 0.50707 0.51312 0.51766 0.52030 0.53082 0.53238 0.53917 0.53929 0.54648 0.54873 0.55400 0.55886 0.56043 0.56527 0.56764 0.57318 0.57449 0.57978 0.58287 0.58643 0.58870 0.58996 0.59333 0.59765 0.60058 0.60472 0.61120 0.61423 0.61734 0.62191 0.62523 0.62980 0.63645 0.63803 0.64223 0.64474 0.64922 0.65707 0.66101 0.67012 0.67757 0.68168 0.68315 0.68531 0.69281 0.69623 0.69933 0.70495 0.70834 0.71532 0.71646 0.72017 0.72419 0.72769 0.73612 0.74272 0.74797 0.75133 0.75971 0.77175 0.77495 0.78297 0.79208 0.79673 0.79777 0.80384 0.80758 0.81917 0.82498 0.82837 0.83205 0.83702 0.84326 0.84775 0.86145 0.86645 0.87290 0.88393 0.88673 0.88730 0.89323 0.89928 0.90558 0.91064 0.91194 0.91499 0.92094 0.92579 0.93031 0.93905 0.94906 0.95132 0.95876 0.96450 0.97127 0.97597 0.98312 0.98859 0.99520 0.99713 1.00091 1.01090 1.01847 1.02234 1.02787 1.03600 1.04608 1.04916 1.05607 1.06821 1.07766 1.08261 1.08493 1.08909 1.09054 1.10137 1.10161 1.10845 1.11128 1.11818 1.11975 1.12307 1.12606 1.13431 1.14092 1.14324 1.14533 1.15412 1.15618 1.15977 1.16101 1.16681 1.17172 1.17810 1.18069 1.18173 1.18525 1.19426 1.19810 1.20411 1.20530 1.21127 1.21501 1.22302 1.22511 1.22921 1.23224 1.23672 1.24206 1.24615 1.25118 1.25727 1.26321 1.26754 1.27380 1.27495 1.27781 1.28249 1.28784 1.29376 1.29949 1.30580 1.31042 1.31211 1.31891 1.31978 1.32862 1.33202 1.33915 1.34290 1.34899 1.35371 1.35834 1.36858 1.37543 1.37800 1.38214 1.38367 1.39050 1.39882 1.40924 1.41251 1.41980 1.42451 1.43046 1.43186 1.43493 1.44092 1.45263 1.45794 1.46598 1.46835 1.47009 1.47470 1.47599 1.48508 1.48935 1.49191 1.50007 1.50374 1.51110 1.52463 1.52752 1.53878 1.54686 1.55009 1.55286 1.56601 1.57558 1.58677 1.59104 1.60205 1.62043 1.62542 1.63598 1.64677 1.65131 1.66205 1.67176 1.67938 1.69038 1.69658 1.70049 1.70520 1.71949 1.72313 1.72406 1.74493 1.75810 1.78141 1.78636 1.79413 1.80531 1.81365 1.82852 1.83705 1.84798 1.85615 1.86694 1.88020 1.88477 1.88765 1.89923 1.90585 1.90937 1.92595 1.93618 1.94773 1.96362 1.97018 1.98249 1.98574 1.99223 2.00523 2.00554 2.01366 2.01841 2.02861 2.02922 2.04152 2.05570 2.06989 2.07194 2.09078 2.09519 2.10845 2.11149 2.11408 2.13132 2.13541 2.14754 2.15308 2.16095 2.17063 2.19225 2.19443 2.20018 2.21517 2.22130 2.23157 2.23394 2.24821 2.26116 2.26455 2.27780 2.28113 2.29854 2.32212 2.32468 2.34637 2.35956 2.36954 2.38640 2.39532 2.39986 2.42418 2.44059 2.44662 2.46054 2.47741 2.49079 2.50035 2.50844 2.52863 2.53291 2.54680 2.55720 2.59669 2.60638 2.63608 2.65684 2.67503 2.68102 2.68797 2.69083 2.70093 2.71662 2.72257 2.74760 2.75182 2.75929 2.77678 2.78936 2.79878 2.80780 2.81528 2.82224 2.82465 2.83197 2.85221 2.86830 2.87387 2.87667 2.88056 2.88870 2.89903 2.90046 2.90228 2.91657 2.92542 2.93643 2.94104 2.94481 2.95542 2.96214 2.96870 2.97907 2.99759 3.01317 3.01778 3.03455 3.03578 3.04500 3.06308 3.07564 3.08246 3.09078 3.09819 3.10632 3.11172 3.13503 3.14146 3.14632 3.15711 3.15921 3.18306 3.18963 3.20156 3.20658 3.21475 3.22184 3.23262 3.23844 3.24212 3.24986 3.25351 3.26168 3.27062 3.28815 3.29473 3.29781 3.30863 3.32571 3.33263 3.33707 3.34621 3.35286 3.36227 3.36631 3.37280 3.38398 3.38805 3.40845 3.41459 3.42735 3.43432 3.45267 3.46993 3.48341 3.49184 3.51598 3.53081 3.55393 3.55956 3.56674 3.57706 3.59025 3.60418 3.60713 3.60878 3.62017 3.62806 3.63594 3.64067 3.64902 3.65223 3.65871 3.66789 3.68171 3.68911 3.70070 3.72181 3.72760 3.73381 3.76302 3.77157 3.78145 3.78236 3.79656 3.79938 3.80380 3.82518 3.83030 3.84001 3.85442 3.86724 3.89229 3.92145 3.92908 3.94124 3.95244 3.95460 3.98589 4.00274 4.01633 4.06947 4.07928 4.08744 4.10123 4.12528 4.13970 4.14443 4.14943 4.15363 4.16428 4.17740 4.18252 4.21367 4.21977 4.23132 4.23658 4.26179 4.26725 4.27599 4.27806 4.28888 4.29216 4.29690 4.30191 4.31163 4.32207 4.32402 4.32665 4.33378 4.34365 4.34799 4.36681 4.37862 4.39030 4.39663 4.40199 4.41507 4.41976 4.44659 4.45475 4.46402 4.46627 4.47281 4.49444 4.50069 4.51165 4.51439 4.53383 4.53950 4.55226 4.57314 4.57833 4.57969 4.59538 4.61014 4.61514 4.63337 4.64151 4.65427 4.66859 4.68217 4.69748 4.71852 4.72222 4.72448 4.73198 4.74047 4.75642 4.77110 4.81750 4.82352 4.83272 4.85404 4.89298 4.90086 4.93383 4.96466 4.99180 5.00108 5.05615 5.11548 5.13163 5.14657 5.16430 5.18619 5.20114 5.22235 5.23299 5.24164 5.25938 5.28600 5.30752 5.32915 5.33836 5.35173 5.37262 5.39686 5.41394 5.42360 5.43999 5.48934 5.50199 5.50642 5.54125 5.55798 5.56682 5.57243 5.58730 5.63454 5.65045 5.66477 5.68684 5.70075 5.74710 5.75335 5.75916 5.77947 5.80939 5.82117 5.83178 5.85458 5.86728 5.88097 5.91372 5.92234 5.93938 5.94775 5.95019 5.96790 6.01478 6.03405 6.12576 6.18850 6.26696 6.30371 6.34406 6.38040 6.40732 6.42605 6.52974 6.67956 6.76190 6.91684 6.94922 7.07084 7.07306 7.11771 7.12461 7.15567 7.16928 7.19066 7.19568 7.20252 7.20547 7.22487 7.26494 7.28851 7.29345 7.32919 7.35375 7.36383 7.38687 7.39514 7.39732 7.41844 7.42206 7.43578 7.44747 7.46481 7.46752 7.52228 7.53054 7.53599 7.60325 7.62111 7.63653 7.69766 7.72472 7.73796 7.75241 7.82663 7.84958 7.87775 7.88430 7.89948 7.92475 7.95474 7.96543 7.96721 7.96923 8.03027 8.08582 8.14225 8.17912 8.19782 8.21970 8.22684 8.23882 8.25692 8.26020 8.28139 8.29687 8.36614 8.37720 8.40606 8.44410 8.49397 8.55678 8.61832 8.82011 9.38223 10.33397 10.54430 10.57220 10.94700 11.30190 14.24575 14.29284 14.31483 14.38277 14.39154 14.39792 14.41459 14.42609 14.44315 14.46689 14.49159 14.51781 14.52429 14.53679 14.62917 14.67999 14.77543 14.83066 14.89845 14.93280 14.99289 15.05254 15.25137 17.49799 17.55157 17.84689 24.00304 24.22736 24.24233 24.47598 24.50473 24.56564 24.92618 25.01132 25.26226 25.34585 25.40706 25.56794 25.79469 36.20391 50.17653 50.17822 50.24537 50.28356 164.36510 189.39161 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 -0.683028 1.179712 -0.699065 -0.500214 -0.566736 -0.473449 -0.578888 0.429725 0.957887 0.748032 -0.256000 0.131234 0.079851 0.244327 -0.585546 -0.240351 -0.446727 -0.567386 -0.438465 -0.286753 0.178526 0.201741 0.161610 0.188930 0.151455 0.149680 0.142885 0.150010 0.153402 0.180529 0.153213 0.156108 0.176786 0.135619 0.135370 0.135976 -0.00000 0.4824 -0.5130 -1.3818 1.5509 -104.7402 -124.6850 -140.8381 -2.9382 9.1348 3.2791 18.6809 -1.2639 -17.4170 -2.9382 9.1348 3.2791 7.1992 21.0658 -12.8655 -25.1740 -10.6738 -18.4943 -17.7905 1.8788 2.1233 -27.4974 -7756.1608 -1857.2962 -905.5561 95.7045 152.1282 -54.4665 6.9542 21.4497 14.7535 -1653.2033 -1699.0593 -469.5825 -38.4500 36.1279 -0.2663 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF49 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1600.6582944 RMSD=4.580e-09 Dipole=0.2745221,-0.2950589,-0.4581248 Quadrupole=12.9238342,0.2022233,-13.1260575,3.3128838,7.5289206,0.4797555 PG=C01 [X(C13H16N1O4P1S1)] 0 -1.6301919661 -1.5555017775 2.0362349584 0 -2.2811782103 -0.7140793236 0.4283205621 0 -1.2491750464 -0.7772334031 -0.8748708049 0 -2.6131504466 0.8335746859 0.5622606331 0 -3.5869521149 -1.3129462294 -0.275877794 0 1.4821400099 1.2537693542 -1.3499615456 0 0.1471003492 0.9144321093 -1.5643533913 0 2.0533286416 0.3671609901 -0.496469277 0 3.4576668798 0.5669325778 -0.1557654687 0 -0.034506207 -0.1642537491 -0.8434492627 0 1.1252120529 -0.5689270757 -0.1373892433 0 -3.0809206552 1.6576986192 -0.5580568226 0 -3.9028539261 -2.7347021844 -0.3184871603 0 4.2070348379 1.5803322294 -0.7714190695 0 4.0744927687 -0.2591148629 0.7957737965 0 5.5459289588 1.7597012559 -0.4391896293 0 5.4127863011 -0.0749898285 1.1226324477 0 -2.5397481393 3.0540631765 -0.3493562575 0 -3.0658341457 -3.4697409913 -1.3487618125 0 6.1534949435 0.9343813283 0.5063840713 0 1.2189709834 -1.4082994289 0.527193019 0 -2.7206516825 1.2277200197 -1.4941039903 0 -4.1720463945 1.6231339816 -0.5406938939 0 -3.7671617791 -3.1481419121 0.6841012628 0 -4.9630674811 -2.7574242524 -0.5698654087 0 3.735801842 2.220340976 -1.5064769629 0 3.5048671523 -1.0403876884 1.2849472634 0 -2.9130002074 3.7118566495 -1.139504355 0 -2.8588650821 3.4521773072 0.6160611597 0 -1.4496149621 3.0445598039 -0.3927590035 0 -3.3951323009 -4.5112629647 -1.4054036134 0 -3.1768953066 -3.0136626317 -2.3345048316 0 -2.0082830725 -3.4581469189 -1.078583445 0 6.1164916294 2.545509143 -0.9207133748 0 5.8783255649 -0.7176884918 1.8608709937 0 7.196850841 1.0768879609 0.7632936353