Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Triazophos CONF89 octanol EM64L-G16RevC.01 24-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(C12H16N3O3PS)] C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 297.1854609999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7551,-1.2661,-2.0438;2.479,-.1609,-.5117;1.0378,.6182,-.4459;2.596,-.8265,.925;3.4329,1.1015,-.4641;-2.1741,-.2249,-.1184;-1.2369,.699,-.3882;-.2832,-1.2806,.0554;-3.5432,.1216,-.1006;-.1398,.0113,-.2653;2.7475,-2.2456,1.144;3.4447,2.0712,.6113;-1.5861,-1.3976,.1454;-4.5186,-.869,-.0946;-3.9026,1.4638,-.085;-5.8557,-.5069,-.0535;-5.2448,1.8095,-.057;2.3016,-2.5537,2.5496;4.5263,3.0785,.3191;-6.2268,.8301,-.0355;2.1527,-2.7989,.417;3.7968,-2.507,.9948;2.4702,2.5594,.672;3.6348,1.5634,1.5583;-2.12,-2.2968,.4069;-4.2583,-1.9184,-.131;-3.1442,2.234,-.0932;1.2477,-2.3121,2.6936;2.4307,-3.62,2.7367;2.89,-2.0113,3.291;4.5445,3.8183,1.1205;5.5111,2.6126,.2724;4.3425,3.6066,-.6169;-6.6109,-1.282,-.0447;-5.5192,2.8562,-.0471;-7.2726,1.1058,-.0081; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488718/Gau-2835437.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488718/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Triazophos CONF89 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9092 1.6397 1.5877 1.583 1.3371 1.444 1.448 1.3434 1.4124 1.3382 1.3006 1.3388 1.3112 1.3902 1.3896 1.5065 1.0901 1.0916 1.5067 1.0916 1.0912 1.078 1.3859 1.0818 1.3863 1.0809 1.3877 1.0822 1.387 1.0822 1.0907 1.0903 1.0909 1.0908 1.0904 1.0903 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 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 36 115.7476 118.22 113.4945 103.1547 98.5993 105.2288 124.3252 123.8473 124.1452 120.6694 109.6152 129.6799 101.8798 102.0638 120.3548 119.1949 120.45 119.3503 124.3815 116.2638 108.1442 109.9014 108.3869 110.9154 111.2919 108.1677 108.032 109.4831 109.5288 110.6484 110.7512 108.3845 110.1761 124.1373 125.6809 119.3959 121.4803 119.1211 119.4375 120.4469 120.1155 120.672 119.1035 120.2222 120.6441 119.1394 120.2158 111.3372 108.9626 111.8833 107.9615 108.75 107.8079 108.839 111.7738 111.6698 107.8351 107.7628 108.8077 119.3929 120.2824 120.3244 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 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 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 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 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 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 68.5524 -62.1285 -170.0771 -7.3584 121.8183 -135.3101 -178.2633 58.7259 -47.5172 -171.7969 8.9992 -158.592 -37.3829 80.6371 177.4757 -61.9576 56.7574 177.9717 -0.0646 166.8017 -13.3967 -15.6019 164.1997 -0.1539 179.0213 -177.9593 1.216 -178.9965 0.2709 178.8644 -0.3618 0.2915 -178.8681 178.8819 -1.7201 -0.9172 178.4808 -179.5035 0.4165 0.298 -179.7821 62.2374 -178.7968 -59.6864 -58.3413 60.6246 179.735 -178.8178 -59.852 59.2584 179.8097 -61.1934 60.9658 59.9743 178.9712 -58.8696 -60.2381 58.7588 -179.082 0.818 -179.7409 -178.5943 0.8467 0.4326 -179.8663 -179.4876 0.2135 -0.0998 179.7091 -179.5346 0.2743 -0.5319 179.6592 179.7702 -0.0387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1864.1398661459 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= 1.91D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 Berny optimization. local minimum Step number 27 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00185 0.00409 0.00594 0.00620 0.00684 0.00893 0.01961 0.02039 0.02245 0.02255 0.02258 0.02261 0.02267 0.02273 0.02274 0.02307 0.02649 0.02884 0.03135 0.03967 0.04465 0.05124 0.05399 0.05529 0.05609 0.05675 0.05744 0.05750 0.05976 0.05994 0.11157 0.11287 0.12921 0.13464 0.13551 0.15088 0.15372 0.15460 0.15977 0.15999 0.15999 0.16001 0.16008 0.16014 0.16024 0.16054 0.16068 0.16189 0.16691 0.19685 0.21389 0.21941 0.21981 0.22198 0.22230 0.22717 0.23538 0.23995 0.24794 0.25048 0.25562 0.28261 0.29750 0.30551 0.31765 0.32386 0.33990 0.34628 0.34675 0.34709 0.34729 0.34750 0.34769 0.34782 0.34789 0.34940 0.35052 0.35733 0.35748 0.35793 0.35958 0.36056 0.36792 0.38389 0.41533 0.42954 0.43382 0.43503 0.46020 0.47802 0.47891 0.48689 0.49284 0.51030 0.51847 0.53183 0.55003 0.58512 0.60106 0.62649 0.69377 -1.04607836e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65905 3.13039 3.01753 3.00339 2.55574 2.77617 2.78715 2.58410 2.69373 2.54662 2.48583 2.55429 2.50348 2.63658 2.63584 2.85260 2.05894 2.06279 2.85157 2.06305 2.06256 2.03804 2.63245 2.04728 2.63144 2.04543 2.63561 2.04854 2.63667 2.04860 2.06513 2.06741 2.06550 2.06746 2.06514 2.06491 2.04858 2.01728 2.06554 1.99829 1.80185 1.71595 1.82009 2.17006 2.18090 2.14952 2.12162 1.91234 2.24907 1.77287 1.78364 2.08489 2.08509 2.11319 2.08394 2.16857 2.03051 1.86742 1.89420 1.87875 1.95071 1.95667 1.91315 1.86963 1.88548 1.88247 1.95502 1.95636 1.91167 1.92541 2.15023 2.20741 2.07982 2.10090 2.10233 2.07893 2.09310 2.11115 2.10100 2.08365 2.09839 2.10231 2.08345 2.09739 1.93226 1.90349 1.93842 1.89403 1.90238 1.89230 1.90297 1.93558 1.93562 1.89283 1.89342 1.90246 2.09093 2.09593 2.09631 1.06116 -1.22171 -3.08730 -0.24068 2.01288 -2.48462 -3.09147 1.04318 -0.80729 -2.73373 0.42806 -2.92833 -0.82070 1.24864 -3.11206 -1.00288 1.06202 3.12407 -0.00044 2.55869 -0.58717 -0.60357 2.53376 0.00002 3.12497 -3.12288 0.00207 -3.12221 0.00075 3.12121 -0.00074 0.00039 -3.12388 3.11827 -0.04120 -0.01899 3.10472 -3.13191 0.00609 0.00535 -3.13983 1.07799 -3.12240 -1.03798 -0.99332 1.08948 -3.10928 3.13385 -1.06653 1.01789 -3.13655 -1.05355 1.06287 1.08213 -3.11805 -1.00163 -1.07496 1.00804 3.12446 0.01823 3.14125 -3.10547 0.01755 0.00919 -3.14008 -3.12877 0.00514 -0.00403 3.13128 -3.12689 0.00842 -0.00987 3.13801 3.13946 0.00415 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00007 -0.00005 -0.00005 0.00002 -0.00000 -0.00001 -0.00025 -0.00024 -0.00023 0.00021 0.00018 -0.00020 -0.00020 -0.00019 0.00006 0.00007 0.00007 -0.00001 0.00001 0.00005 0.00005 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00005 -0.00004 -0.00004 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.65903 3.13042 3.01754 3.00338 2.55572 2.77620 2.78717 2.58409 2.69373 2.54663 2.48583 2.55430 2.50347 2.63658 2.63584 2.85260 2.05894 2.06278 2.85157 2.06305 2.06256 2.03804 2.63244 2.04728 2.63144 2.04543 2.63561 2.04854 2.63667 2.04860 2.06513 2.06740 2.06550 2.06746 2.06514 2.06491 2.04858 2.01726 2.06554 1.99831 1.80184 1.71595 1.82009 2.17005 2.18087 2.14953 2.12162 1.91234 2.24906 1.77288 1.78364 2.08489 2.08509 2.11319 2.08395 2.16857 2.03050 1.86740 1.89419 1.87876 1.95071 1.95667 1.91316 1.86962 1.88547 1.88246 1.95503 1.95637 1.91168 1.92541 2.15022 2.20742 2.07982 2.10090 2.10233 2.07893 2.09310 2.11115 2.10100 2.08365 2.09839 2.10231 2.08345 2.09740 1.93226 1.90349 1.93842 1.89403 1.90239 1.89230 1.90297 1.93558 1.93561 1.89283 1.89342 1.90246 2.09093 2.09593 2.09631 1.06109 -1.22177 -3.08735 -0.24066 2.01288 -2.48463 -3.09172 1.04293 -0.80752 -2.73352 0.42825 -2.92852 -0.82090 1.24845 -3.11199 -1.00281 1.06208 3.12406 -0.00043 2.55874 -0.58711 -0.60355 2.53378 0.00000 3.12498 -3.12288 0.00211 -3.12223 0.00075 3.12121 -0.00076 0.00042 -3.12389 3.11827 -0.04121 -0.01900 3.10471 -3.13191 0.00609 0.00535 -3.13983 1.07797 -3.12243 -1.03800 -0.99332 1.08948 -3.10928 3.13383 -1.06656 1.01787 -3.13658 -1.05357 1.06284 1.08211 -3.11807 -1.00165 -1.07500 1.00801 3.12442 0.01823 3.14125 -3.10546 0.01756 0.00919 -3.14008 -3.12877 0.00514 -0.00403 3.13128 -3.12689 0.00842 -0.00987 3.13800 3.13946 0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000899 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.804285e-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 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9363 1.6565 1.5968 1.5893 1.3524 1.4691 1.4749 1.3674 1.4255 1.3476 1.3154 1.3517 1.3248 1.3952 1.3948 1.5095 1.0895 1.0916 1.509 1.0917 1.0915 1.0785 1.393 1.0834 1.3925 1.0824 1.3947 1.084 1.3953 1.0841 1.0928 1.094 1.093 1.0941 1.0928 1.0927 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 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 36 115.5814 118.3467 114.4934 103.2387 98.3168 104.2835 124.3353 124.9561 123.1584 121.56 109.5692 128.8622 101.5782 102.1949 119.4556 119.4669 121.077 119.4011 124.2497 116.3399 106.9953 108.5298 107.6446 111.7673 112.1089 109.6153 107.1217 108.0299 107.8576 112.0144 112.0913 109.5307 110.3178 123.199 126.4754 119.1649 120.3725 120.4547 119.1138 119.926 120.9599 120.3782 119.3841 120.2291 120.4536 119.3731 120.1719 110.7106 109.0619 111.0633 108.5201 108.9986 108.4206 109.0321 110.9004 110.9029 108.4509 108.4851 109.0029 119.8016 120.0878 120.1096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 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 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 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 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 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 60.7997 -69.9991 -176.8894 -13.7898 115.3298 -142.3585 -177.128 59.7697 -46.2544 -156.6312 24.5263 -167.7807 -47.0225 71.5421 -178.3077 -57.4607 60.849 178.9961 -0.0254 146.6019 -33.6422 -34.5823 145.1736 0.0014 179.0478 -178.9277 0.1187 -178.8895 0.0429 178.8322 -0.0426 0.0226 -178.985 178.6637 -2.3606 -1.0881 177.8876 -179.4453 0.3491 0.3064 -179.8991 61.764 -178.9005 -59.472 -56.9128 62.4227 -178.1489 179.5566 -61.1078 58.3206 -179.7113 -60.364 60.8978 62.0017 -178.651 -57.3892 -61.5906 57.7567 179.0185 1.0447 179.9804 -177.9301 1.0056 0.5267 -179.9133 -179.2656 0.2944 -0.231 179.409 -179.1578 0.4823 -0.5655 179.7945 179.878 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0328793837 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7551,-1.2661,-2.0438;2.479,-.1609,-.5117;1.0378,.6182,-.4458;2.596,-.8265,.925;3.4329,1.1015,-.464;-2.1741,-.2249,-.1184;-1.2369,.699,-.3882;-.2832,-1.2806,.0554;-3.5432,.1216,-.1006;-.1398,.0113,-.2653;2.7475,-2.2456,1.144;3.4447,2.0712,.6113;-1.5861,-1.3976,.1454;-4.5186,-.869,-.0946;-3.9026,1.4638,-.085;-5.8557,-.5069,-.0535;-5.2448,1.8095,-.057;2.3016,-2.5537,2.5496;4.5263,3.0785,.3191;-6.2268,.8301,-.0355;2.1527,-2.7989,.417;3.7968,-2.507,.9948;2.4702,2.5594,.672;3.6348,1.5634,1.5583;-2.12,-2.2968,.4069;-4.2583,-1.9184,-.131;-3.1442,2.234,-.0932;1.2477,-2.3121,2.6936;2.4307,-3.62,2.7367;2.89,-2.0113,3.291;4.5445,3.8183,1.1205;5.5111,2.6126,.2724;4.3425,3.6066,-.6169;-6.6109,-1.282,-.0447;-5.5192,2.8562,-.0471;-7.2726,1.1058,-.0081; 0.000000 1.909203 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5.059654 3.813245 6.765137 7.270901 8.147926 8.570725 2.164632 6.437124 8.960372 0.000000 3.328552 3.050115 4.359875 2.078924 3.985087 6.444819 6.089532 4.273523 7.850145 4.777743 1.091580 4.720468 5.493509 8.460914 8.766048 9.849961 10.111911 2.170385 5.877330 10.602850 1.782465 0.000000 4.718990 2.925011 2.612448 3.290310 2.088998 5.569360 4.392097 4.701398 6.711619 3.766558 4.748994 1.091722 5.697848 7.970743 6.776371 9.112170 8.093699 5.259884 2.168849 9.170767 5.230539 5.244682 0.000000 4.694159 2.946073 3.474041 2.657958 2.086597 6.566715 5.567568 5.154788 7.850995 4.612417 3.946028 1.091457 6.342241 9.000761 8.120119 10.240506 9.480772 4.293044 2.169592 10.459275 4.738924 4.229149 1.783212 0.000000 5.574907 5.231656 4.421772 5.129182 6.647397 2.137941 3.246741 2.148700 2.840134 3.139698 4.988669 7.167418 1.078484 2.918772 4.100361 4.208504 5.097490 5.336299 8.606414 5.145215 4.126511 5.893481 6.679816 7.195804 0.000000 6.840666 6.838983 5.799687 7.164767 8.157865 2.662040 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6.588411 4.876759 8.223184 5.372128 2.158552 4.757292 5.971978 8.979156 8.933662 10.293374 10.257798 1.093017 5.966951 10.878348 3.073568 2.516061 5.109110 3.858379 6.308210 8.682423 8.580798 1.779508 1.774059 0.000000 6.318994 4.791524 4.990981 5.045102 3.355871 8.064735 6.846374 7.125321 9.170658 6.235975 6.398638 2.133240 8.185324 10.450293 9.121665 11.559646 10.380254 6.791326 1.094054 11.532617 7.127087 6.582904 2.507341 2.505678 9.151443 10.668857 8.231028 6.864081 7.834692 6.281970 0.000000 5.338272 4.190975 4.926876 4.587099 2.655006 8.268419 7.072643 7.034186 9.496684 6.264277 5.804294 2.155896 8.225714 10.663353 9.671739 11.869547 10.990119 6.451836 1.092826 12.021748 6.556115 5.716007 3.075688 2.509252 9.167609 10.721746 8.902449 6.784172 7.405351 5.967032 1.774267 0.000000 5.363252 4.177926 4.364285 4.979657 2.659387 7.502434 6.192003 6.709834 8.580499 5.672005 6.376566 2.155834 7.740708 9.811359 8.576450 10.912948 9.820487 7.129619 1.092702 10.921148 6.919623 6.502710 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10.323317 11.600898 11.929790 12.500517 13.034716 11.885325 2.483955 2.483946 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4239,-.7335,2.3239;-2.4015,.0621,.5587;-.9723,.7703,.1114;-2.7597,-.8615,-.6937;-3.347,1.3289,.3949;2.2584,-.2028,-.0737;1.3311,.7862,.1052;.3179,-1.2152,-.2156;3.6565,.0755,-.068;.2052,.1131,.0079;-2.8283,-2.3287,-.6653;-3.5236,2.0439,-.883;1.6315,-1.3807,-.262;4.5433,-.8758,.4371;4.116,1.2921,-.5723;5.9104,-.6093,.4139;5.4841,1.5514,-.5739;-2.8928,-2.7952,-2.0995;-4.4558,3.2009,-.6196;6.3843,.6026,-.0879;-1.9421,-2.707,-.1568;-3.7209,-2.6073,-.1021;-2.5411,2.3789,-1.2213;-3.9379,1.3394,-1.6063;2.1552,-2.3066,-.4397;4.1716,-1.8027,.8572;3.4113,2.0174,-.9581;-1.9929,-2.4979,-2.6434;-2.9649,-3.8867,-2.1172;-3.7683,-2.3829,-2.6077;-4.613,3.7517,-1.5517;-5.4249,2.8465,-.2596;-4.0301,3.8843,.1191;6.6026,-1.3458,.8058;5.8457,2.4962,-.9635;7.4485,.8091,-.0949; 0.5415293 0.1300289 0.1201256 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= 561 561 561 561 561 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= 2.35D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 36 MxSgA2= 36. 1 1.83067016e+00 -6.75794907e-01 -2.28905884e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 15 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002468589 -0.008734558 -0.012908747 0.001279943 0.004121376 0.000394708 0.006894120 0.008808128 0.000096112 -0.000757371 0.005967620 0.003710202 0.003228604 -0.000343461 -0.004539838 -0.011126770 -0.002171935 0.000943382 0.001118226 0.018362792 -0.004551745 0.011923623 -0.010246750 0.002194743 -0.003660191 0.000562518 0.000098724 0.003627225 -0.001043018 -0.000265001 0.001502207 -0.012373551 0.003118064 0.000383096 0.008528248 0.008922540 -0.007703363 -0.013342694 0.003642844 0.000245061 -0.005831825 -0.000338643 0.002414062 0.005315031 0.000113810 -0.003649942 -0.003881566 0.000114685 -0.001350999 0.004837993 0.000184044 -0.001153236 -0.000319615 0.002842331 0.002159197 0.002250628 -0.000321357 -0.004957051 0.001322724 0.000146436 -0.001137118 0.001415042 -0.000367381 0.001242944 0.001273027 -0.000362078 -0.001938924 -0.001414109 -0.001792349 0.000062850 -0.002827046 -0.000167439 -0.000126541 0.000499266 -0.000003058 0.000805853 -0.000340900 -0.000090962 0.000813502 -0.000526479 0.000059223 -0.001237673 0.001079311 -0.000634134 0.000486701 -0.002667759 0.000144011 0.001232362 0.001664339 0.000204123 -0.000193953 0.001452599 0.001969605 0.001020832 -0.001962416 -0.000415023 -0.000997146 -0.000198545 -0.002069174 -0.001021159 -0.000985066 -0.000099152 -0.000399985 0.001418396 0.000056862 -0.001497578 0.000332253 -0.000030366 0.018362792 0.004348192 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1596.78641619596 -1596.78641646564 -0.000000269682 -1596.78641646758 -0.000000001937 -1596.78641646806 -0.000000000482 -1596.78641646816 -0.000000000096 -1596.78641646816 -0.000000000003 -1596.78641646808 0.000000000084 -1596.78641647 7 1.592199451145e+03 -7.451763104561e+03 2.416658693689e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323955564 LenY= 11323627808 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) PT57017.800S 2024-09-24T12:27:38.000 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.241150 0.126151 -0.186748 -0.150769 0.014940 0.181853 -0.235842 -0.099316 -0.332334 0.103352 -0.193791 -0.284297 0.086444 0.320081 0.270727 -0.564132 -0.526966 -0.425162 -0.546757 -0.096892 0.207590 0.200894 0.202166 0.197729 0.180879 0.158608 0.173261 0.157841 0.164150 0.159111 0.165469 0.160422 0.162358 0.164490 0.164349 0.161292 -0.00000 -88.81744 -77.21685 -19.18704 -19.16490 -19.16373 -14.42158 -14.35218 -14.32675 -10.30050 -10.25659 -10.23680 -10.23304 -10.23129 -10.18994 -10.18772 -10.18572 -10.18510 -10.18245 -10.16183 -10.16156 -7.90547 -6.69647 -5.87008 -5.86208 -5.86178 -4.85905 -4.85843 -4.85667 -1.13105 -1.09938 -1.06503 -1.04567 -0.93405 -0.88318 -0.84938 -0.79301 -0.76573 -0.76440 -0.75864 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2.39452 2.40281 2.41053 2.43368 2.46313 2.47031 2.47387 2.47934 2.48914 2.49759 2.50933 2.52536 2.56323 2.57275 2.58540 2.59134 2.59608 2.62323 2.62545 2.63336 2.64170 2.64548 2.65556 2.66472 2.66973 2.67093 2.67594 2.70191 2.71626 2.71720 2.72487 2.75719 2.76513 2.77460 2.78178 2.78825 2.79835 2.80592 2.81494 2.81659 2.83587 2.83972 2.84184 2.85927 2.86525 2.87423 2.89337 2.90141 2.91115 2.91587 2.92796 2.93066 2.93512 2.94512 2.95757 2.96340 3.02160 3.05261 3.06467 3.07525 3.09398 3.11165 3.13647 3.15394 3.17955 3.20419 3.23863 3.26501 3.27491 3.34463 3.34790 3.35964 3.44646 3.47087 3.47720 3.49184 3.52261 3.58373 3.63841 3.65931 3.71470 3.80842 3.81512 3.81831 3.82112 3.82297 3.83111 3.84524 3.90224 3.95025 3.95718 3.98714 3.99276 4.01324 4.02300 4.04389 4.14377 4.15710 4.18604 4.22296 4.23206 4.50297 4.65056 4.79702 4.83912 5.02576 5.03718 5.07352 5.09219 5.14166 5.16806 5.20949 5.41592 5.44819 5.48935 5.73100 7.22646 7.99232 13.94939 13.99112 14.04864 17.36446 17.38230 17.49435 23.62370 23.84441 23.85577 23.86799 23.93249 23.95302 23.95418 23.96876 23.98266 24.06564 24.09099 24.18743 35.48598 35.54061 35.69973 49.89374 49.90751 49.93594 163.34593 189.19170 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215946 0.111991 -0.221326 -0.156198 -0.021701 0.321592 -0.257805 -0.164242 -0.665851 0.111353 -0.168699 -0.288045 0.081174 0.366723 0.367415 -0.459476 -0.494071 -0.465636 -0.541229 -0.073797 0.210887 0.206237 0.206799 0.204203 0.186061 0.162643 0.170936 0.160669 0.168133 0.162455 0.167756 0.163162 0.163817 0.167618 0.167576 0.164821 -0.00000 1.70495672e+00 -7.61602622e-01 -2.33503852e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3336 -1.9358 -5.9351 7.5995 -99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432 19.8535 2.5420 -22.3956 -6.7415 15.5350 -3.8432 116.5710 -6.9402 -28.9927 -20.8397 6.7645 -51.0105 -7.8234 4.3907 -26.7908 -14.4271 -8229.5713 -1750.2787 -1028.5892 -21.7081 247.9651 -28.0185 -5.3884 82.4276 0.1918 -1645.3615 -1880.8788 -466.0726 -123.6351 49.2615 -23.7487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1596.7864165 5.36E-9 2.493E-6 14.3933517,1.8066252,-16.1999769,6.6119747,11.6297763,-0.7908999 C01 [X(C12H16N3O3P1S1)] -1.8088062 -0.2595356 2.3664704 -0.000001716 -0.000004063 -0.000001619 0.000002856 0.000002485 -0.000004915 -0.000007717 -0.000002819 -0.000001154 0.000000020 0.000003244 0.000006143 0.000001869 -0.000005435 0.000001351 -0.000002393 -0.000005064 0.000000692 0.000002886 0.000000211 -0.000001573 -0.000002818 -0.000001383 0.000000690 -0.000001140 0.000001271 0.000000867 0.000004576 0.000005035 0.000002520 -0.000000134 -0.000003808 -0.000001339 -0.000004821 0.000002774 -0.000003980 0.000003062 0.000002255 0.000002388 0.000001226 -0.000001284 0.000003120 0.000000447 0.000000216 -0.000001043 0.000000049 -0.000000396 0.000002189 -0.000000833 -0.000001479 -0.000000848 0.000001845 0.000001722 0.000004418 0.000002419 0.000002348 -0.000003237 0.000000473 -0.000000180 0.000000736 -0.000000281 0.000000432 0.000002959 -0.000000640 -0.000000414 0.000002351 0.000000901 0.000000223 -0.000003229 0.000001016 0.000000896 -0.000002401 -0.000000286 -0.000000095 0.000002553 -0.000000636 -0.000000754 0.000002605 0.000000261 -0.000000512 -0.000001551 0.000000614 0.000003176 0.000001001 0.000000455 0.000003463 0.000002749 0.000000440 0.000003142 0.000001070 -0.000000271 -0.000000163 -0.000006083 -0.000000689 -0.000000906 -0.000004396 -0.000000667 -0.000001818 -0.000004983 -0.000000479 -0.000001081 0.000002937 0.000000186 -0.000000131 -0.000001741 -0.000000081 -0.000001109 0.000000755 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4652,-1.2806,-2.0695;2.4207,-.1752,-.4804;1.0095,.6539,-.2251;2.6996,-.8662,.9319;3.4136,1.0654,-.5128;-2.2639,-.152,.0079;-1.2902,.7535,-.3114;-.3736,-1.1905,.4067;-3.648,.1707,-.1025;-.1975,.0695,-.0498;2.7067,-2.3153,1.1731;3.5798,1.9954,.6198;-1.6938,-1.2973,.4313;-4.558,-.8245,-.4605;-4.0711,1.4747,.1542;-5.9126,-.5092,-.5393;-5.4264,1.7791,.0555;2.7059,-2.5135,2.6696;4.5682,3.0503,.1871;-6.3502,.7904,-.2847;1.8218,-2.7482,.7077;3.6041,-2.7243,.705;2.6022,2.4217,.8532;3.9407,1.4206,1.4746;-2.2617,-2.1556,.7537;-4.2129,-1.8253,-.6905;-3.3488,2.2326,.429;1.8026,-2.0895,3.1151;2.731,-3.5852,2.8881;3.5816,-2.047,3.1281;4.7191,3.7564,1.0091;5.5323,2.6014,-.0646;4.1955,3.6018,-.6794;-6.6227,-1.2796,-.8175;-5.7597,2.7916,.2527;-7.4044,1.0327,-.3567; Gaussian 16 GINC-FRESNEDILLAS ALCAMI Optimization Triazophos CONF89 octanol EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4652,-1.2806,-2.0695;2.4207,-.1752,-.4804;1.0095,.6539,-.2251;2.6996,-.8662,.9319;3.4136,1.0654,-.5128;-2.2639,-.152,.0079;-1.2902,.7535,-.3114;-.3736,-1.1905,.4067;-3.648,.1707,-.1025;-.1975,.0695,-.0498;2.7067,-2.3153,1.1731;3.5798,1.9954,.6198;-1.6938,-1.2973,.4313;-4.558,-.8245,-.4605;-4.0711,1.4747,.1542;-5.9126,-.5092,-.5393;-5.4264,1.7791,.0555;2.7059,-2.5135,2.6696;4.5682,3.0503,.1871;-6.3502,.7904,-.2847;1.8218,-2.7482,.7077;3.6041,-2.7243,.705;2.6022,2.4217,.8532;3.9407,1.4206,1.4746;-2.2617,-2.1556,.7537;-4.2129,-1.8253,-.6905;-3.3488,2.2326,.429;1.8026,-2.0895,3.1151;2.731,-3.5852,2.8881;3.5816,-2.047,3.1281;4.7191,3.7564,1.0091;5.5323,2.6014,-.0646;4.1955,3.6018,-.6794;-6.6227,-1.2796,-.8175;-5.7597,2.7916,.2527;-7.4044,1.0327,-.3567; Optimization Triazophos CONF89 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 6 7 8 8 9 9 11 11 11 12 12 12 13 14 14 15 15 16 16 17 17 18 18 18 19 19 19 20 2 3 4 5 10 11 12 7 9 13 10 10 13 14 15 18 21 22 19 23 24 25 16 26 17 27 20 34 20 35 28 29 30 31 32 33 36 1.9363 1.6565 1.5968 1.5893 1.3524 1.4691 1.4749 1.3674 1.4255 1.3476 1.3154 1.3517 1.3248 1.3952 1.3948 1.5095 1.0895 1.0916 1.509 1.0917 1.0915 1.0785 1.393 1.0834 1.3925 1.0824 1.3947 1.084 1.3953 1.0841 1.0928 1.094 1.093 1.0941 1.0928 1.0927 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 9 6 10 6 6 14 3 3 7 4 4 4 18 18 21 5 5 5 19 19 23 6 6 8 9 9 16 9 9 17 14 14 20 15 15 20 11 11 11 28 28 29 12 12 12 31 31 32 16 16 17 2 2 2 2 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 3 4 5 4 5 5 10 11 12 9 13 13 10 13 14 15 15 7 8 8 18 21 22 21 22 22 19 23 24 23 24 24 8 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 36 115.5814 118.3467 114.4934 103.2387 98.3168 104.2835 124.3353 124.9561 123.1584 121.56 109.5692 128.8622 101.5782 102.1949 119.4556 119.4669 121.077 119.4011 124.2497 116.3399 106.9953 108.5298 107.6446 111.7673 112.1089 109.6153 107.1217 108.0299 107.8576 112.0144 112.0913 109.5307 110.3178 123.199 126.4754 119.1649 120.3725 120.4547 119.1138 119.926 120.9599 120.3782 119.3841 120.2291 120.4536 119.3731 120.1719 110.7106 109.0619 111.0633 108.5201 108.9986 108.4206 109.0321 110.9004 110.9029 108.4509 108.4851 109.0029 119.8016 120.0878 120.1096 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 9 13 7 7 13 13 7 7 9 9 6 6 13 13 10 10 6 6 15 15 6 6 14 14 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 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 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 11 11 11 12 12 12 7 7 9 9 9 9 13 13 13 13 10 10 10 10 13 13 14 14 14 14 15 15 15 15 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 11 11 11 12 12 12 7 8 18 21 22 19 23 24 10 10 14 15 14 15 8 25 8 25 3 8 3 7 6 25 16 26 16 26 17 27 17 27 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 20 34 20 34 20 35 20 35 17 36 17 36 16 36 16 36 60.7997 -69.9991 -176.8894 -13.7898 115.3298 -142.3585 -177.128 59.7697 -46.2544 -156.6312 24.5263 -167.7807 -47.0225 71.5421 -178.3077 -57.4607 60.849 178.9961 -0.0254 146.6019 -33.6422 -34.5823 145.1736 0.0014 179.0478 -178.9277 0.1187 -178.8895 0.0429 178.8322 -0.0426 0.0226 -178.985 178.6637 -2.3606 -1.0881 177.8876 -179.4453 0.3491 0.3064 -179.8991 61.764 -178.9005 -59.472 -56.9128 62.4227 -178.1489 179.5566 -61.1078 58.3206 -179.7113 -60.364 60.8978 62.0017 -178.651 -57.3892 -61.5906 57.7567 179.0185 1.0447 179.9804 -177.9301 1.0056 0.5267 -179.9133 -179.2656 0.2944 -0.231 179.409 -179.1578 0.4823 -0.5655 179.7945 179.878 0.238 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00146 0.00203 0.00291 0.00295 0.00437 0.00600 0.00689 0.00998 0.01703 0.01733 0.01829 0.01925 0.02251 0.02306 0.02384 0.02468 0.02713 0.02888 0.02930 0.04312 0.04317 0.04396 0.04453 0.04455 0.04462 0.04511 0.05319 0.06088 0.06285 0.06318 0.09353 0.09424 0.10504 0.10847 0.11364 0.11538 0.11603 0.11832 0.12171 0.12216 0.12252 0.12446 0.12474 0.12594 0.13067 0.13303 0.13739 0.13771 0.15118 0.16269 0.16521 0.16525 0.17783 0.18143 0.18773 0.19374 0.19608 0.20486 0.22440 0.23306 0.24034 0.24289 0.24831 0.26344 0.27235 0.27897 0.28249 0.30142 0.30730 0.31685 0.31835 0.32608 0.33416 0.33436 0.33537 0.33553 0.33604 0.33730 0.34269 0.34289 0.34871 0.35075 0.35612 0.35643 0.35867 0.35967 0.36255 0.36912 0.37348 0.37667 0.38725 0.41196 0.41317 0.43182 0.44031 0.46545 0.46856 0.48569 0.50118 0.51072 0.56402 Angle between quadratic step and forces= 68.42 degrees. 1 2 0.00047246 0.00000011 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.65905 3.13039 3.01753 3.00339 2.55574 2.77617 2.78715 2.58410 2.69373 2.54662 2.48583 2.55429 2.50348 2.63658 2.63584 2.85260 2.05894 2.06279 2.85157 2.06305 2.06256 2.03804 2.63245 2.04728 2.63144 2.04543 2.63561 2.04854 2.63667 2.04860 2.06513 2.06741 2.06550 2.06746 2.06514 2.06491 2.04858 2.01728 2.06554 1.99829 1.80185 1.71595 1.82009 2.17006 2.18090 2.14952 2.12162 1.91234 2.24907 1.77287 1.78364 2.08489 2.08509 2.11319 2.08394 2.16857 2.03051 1.86742 1.89420 1.87875 1.95071 1.95667 1.91315 1.86963 1.88548 1.88247 1.95502 1.95636 1.91167 1.92541 2.15023 2.20741 2.07982 2.10090 2.10233 2.07893 2.09310 2.11115 2.10100 2.08365 2.09839 2.10231 2.08345 2.09739 1.93226 1.90349 1.93842 1.89403 1.90238 1.89230 1.90297 1.93558 1.93562 1.89283 1.89342 1.90246 2.09093 2.09593 2.09631 1.06116 -1.22171 -3.08730 -0.24068 2.01288 -2.48462 -3.09147 1.04318 -0.80729 -2.73373 0.42806 -2.92833 -0.82070 1.24864 -3.11206 -1.00288 1.06202 3.12407 -0.00044 2.55869 -0.58717 -0.60357 2.53376 0.00002 3.12497 -3.12288 0.00207 -3.12221 0.00075 3.12121 -0.00074 0.00039 -3.12388 3.11827 -0.04120 -0.01899 3.10472 -3.13191 0.00609 0.00535 -3.13983 1.07799 -3.12240 -1.03798 -0.99332 1.08948 -3.10928 3.13385 -1.06653 1.01789 -3.13655 -1.05355 1.06287 1.08213 -3.11805 -1.00163 -1.07496 1.00804 3.12446 0.01823 3.14125 -3.10547 0.01755 0.00919 -3.14008 -3.12877 0.00514 -0.00403 3.13128 -3.12689 0.00842 -0.00987 3.13801 3.13946 0.00415 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00048 -0.00047 -0.00048 0.00038 0.00035 -0.00044 -0.00045 -0.00043 0.00019 0.00020 0.00020 -0.00000 -0.00001 0.00010 0.00011 0.00011 0.00011 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00003 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00010 -0.00008 -0.00007 -0.00008 -0.00011 -0.00010 -0.00048 -0.00047 -0.00048 0.00038 0.00035 -0.00044 -0.00045 -0.00043 0.00019 0.00020 0.00020 -0.00000 -0.00001 0.00010 0.00011 0.00011 0.00011 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 3.65905 3.13040 3.01755 3.00337 2.55572 2.77620 2.78715 2.58411 2.69373 2.54662 2.48583 2.55430 2.50347 2.63658 2.63584 2.85260 2.05894 2.06278 2.85157 2.06305 2.06256 2.03804 2.63244 2.04728 2.63144 2.04542 2.63561 2.04854 2.63667 2.04860 2.06513 2.06740 2.06550 2.06746 2.06514 2.06491 2.04858 2.01726 2.06553 1.99831 1.80187 1.71596 1.82008 2.17006 2.18086 2.14955 2.12161 1.91234 2.24908 1.77288 1.78364 2.08489 2.08509 2.11319 2.08395 2.16856 2.03051 1.86740 1.89419 1.87877 1.95071 1.95667 1.91316 1.86962 1.88548 1.88246 1.95502 1.95636 1.91168 1.92541 2.15023 2.20741 2.07982 2.10090 2.10232 2.07893 2.09310 2.11115 2.10100 2.08365 2.09839 2.10231 2.08345 2.09740 1.93225 1.90349 1.93842 1.89403 1.90239 1.89230 1.90297 1.93557 1.93561 1.89283 1.89343 1.90246 2.09093 2.09593 2.09631 1.06106 -1.22179 -3.08738 -0.24076 2.01278 -2.48472 -3.09194 1.04271 -0.80778 -2.73335 0.42842 -2.92876 -0.82115 1.24821 -3.11186 -1.00268 1.06222 3.12407 -0.00045 2.55879 -0.58706 -0.60347 2.53387 0.00002 3.12499 -3.12288 0.00208 -3.12222 0.00076 3.12122 -0.00076 0.00040 -3.12388 3.11828 -0.04120 -0.01899 3.10471 -3.13192 0.00608 0.00535 -3.13983 1.07798 -3.12241 -1.03798 -0.99329 1.08950 -3.10926 3.13386 -1.06653 1.01790 -3.13654 -1.05353 1.06288 1.08214 -3.11803 -1.00163 -1.07496 1.00805 3.12446 0.01823 3.14125 -3.10546 0.01756 0.00919 -3.14008 -3.12877 0.00514 -0.00403 3.13128 -3.12689 0.00842 -0.00987 3.13800 3.13946 0.00415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.002087 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.593451e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 572 A 552 A 552 876 572 82 82 1846.1539484941 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 -0.0328860536 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.936284 0.000000 3.043558 1.656529 0.000000 3.038926 1.596808 2.550571 0.000000 2.971000 1.589325 2.455948 2.515557 0.000000 5.287135 4.710065 3.379182 5.098995 5.829828 0.000000 4.618674 3.829153 2.303526 4.481933 4.718444 1.367448 0.000000 3.768041 3.102556 2.390349 3.134507 4.503011 2.193383 2.266106 0.000000 6.583774 6.090282 4.684087 6.514305 7.129825 1.425462 2.437680 3.582426 0.000000 3.604453 2.664668 1.352438 3.198782 3.774402 2.079030 1.315445 1.351672 3.452352 0.000000 3.412286 2.719581 3.694814 1.469088 3.843355 5.544817 5.253330 3.367626 6.941874 3.951906 0.000000 4.382619 2.695458 3.019915 3.010132 1.474895 6.255741 5.111408 5.081780 7.489454 4.292479 4.432908 0.000000 4.852976 4.361160 3.397926 4.442769 5.706068 1.347615 2.218208 1.324785 2.501726 2.082927 4.577277 6.220002 0.000000 7.219547 7.008884 5.765245 7.390036 8.192701 2.436100 3.631889 4.288992 1.395218 4.470098 7.593927 8.679998 3.036846 0.000000 7.433704 6.728227 5.160470 7.206039 7.525491 2.435903 2.910347 4.565004 1.394825 4.125671 7.832129 7.682731 3.662346 2.429254 0.000000 8.551236 8.340209 7.026156 8.744192 9.458192 3.706747 4.797139 5.660371 2.404470 5.765125 8.971467 9.885429 4.400140 1.393030 2.794250 0.000000 8.726618 8.104521 6.539522 8.590478 8.886892 3.705726 4.277130 5.871337 2.403045 5.502245 9.173910 9.026417 4.851542 2.792629 1.392500 2.413766 0.000000 4.902766 3.933387 4.614017 2.394432 4.841178 6.112322 5.960623 4.044053 7.433786 4.743088 1.509531 5.029444 5.083981 8.087954 8.256024 9.412386 9.560025 0.000000 5.317155 3.932070 4.310122 4.402889 2.400582 7.547479 6.312296 6.515665 8.711025 5.626128 5.764300 1.508985 7.627216 9.935847 8.781893 11.092560 10.075970 6.370759 0.000000 9.229625 8.826115 7.361250 9.280254 9.770343 4.203781 5.060196 6.334230 2.778392 6.199265 9.685006 10.043685 5.153000 2.418835 2.419776 1.394703 1.395267 10.082539 11.159860 0.000000 3.206394 2.896690 3.619952 2.088705 4.308977 4.891108 4.794319 2.708612 6.252553 3.548363 1.089547 5.059654 3.813245 6.765137 7.270901 8.147926 8.570725 2.164632 6.437124 8.960372 0.000000 3.328552 3.050115 4.359875 2.078924 3.985087 6.444819 6.089532 4.273523 7.850145 4.777743 1.091580 4.720468 5.493509 8.460914 8.766048 9.849961 10.111911 2.170385 5.877330 10.602850 1.782465 0.000000 4.718990 2.925011 2.612448 3.290310 2.088998 5.569360 4.392097 4.701398 6.711619 3.766558 4.748994 1.091722 5.697848 7.970743 6.776371 9.112170 8.093699 5.259884 2.168849 9.170767 5.230539 5.244682 0.000000 4.694159 2.946073 3.474041 2.657958 2.086597 6.566715 5.567568 5.154788 7.850995 4.612417 3.946028 1.091457 6.342241 9.000761 8.120119 10.240506 9.480772 4.293044 2.169592 10.459275 4.738924 4.229149 1.783212 0.000000 5.574907 5.231656 4.421772 5.129182 6.647397 2.137941 3.246741 2.148700 2.840134 3.139698 4.988669 7.167418 1.078484 2.918772 4.100361 4.208504 5.097490 5.336299 8.606414 5.145215 4.126511 5.893481 6.679816 7.195804 0.000000 6.840666 6.838983 5.799687 7.164767 8.157865 2.662040 3.916138 4.043157 2.156124 4.485994 7.182917 8.777275 2.807647 1.083376 3.409399 2.155019 3.875659 7.722291 10.082140 3.402182 6.262899 7.991270 8.177191 9.039108 2.449886 0.000000 7.237936 6.317604 4.681366 6.814572 6.926701 2.653389 2.640722 4.535450 2.150228 3.852132 7.609673 6.935296 3.898643 3.405723 1.082393 3.876566 2.159024 8.012856 7.962830 3.405554 7.184788 8.543374 5.969160 7.408795 4.532513 4.297270 0.000000 5.289003 4.119981 4.394509 2.658455 5.070514 5.472207 5.421178 3.588802 6.720864 4.321831 2.154002 5.105958 4.478337 7.405590 7.481422 8.681954 8.751300 1.092820 6.529833 9.290926 2.495932 3.075165 5.109431 4.425336 4.700994 7.123115 7.241060 0.000000 5.473540 4.803247 5.533992 3.349732 5.801731 6.710563 6.725454 4.640088 7.983834 5.528497 2.134075 6.083449 5.554232 8.483197 8.907670 9.793918 10.165736 1.094024 7.395954 10.567951 2.506231 2.503842 6.343524 5.340384 5.614863 8.007584 8.766899 1.775010 0.000000 5.371119 4.227575 5.015341 2.644902 4.792816 6.891731 6.588411 4.876759 8.223184 5.372128 2.158552 4.757292 5.971978 8.979156 8.933662 10.293374 10.257798 1.093017 5.966951 10.878348 3.073568 2.516061 5.109110 3.858379 6.308210 8.682423 8.580798 1.779508 1.774059 0.000000 6.318994 4.791524 4.990981 5.045102 3.355871 8.064735 6.846374 7.125321 9.170658 6.235975 6.398638 2.133240 8.185324 10.450293 9.121665 11.559646 10.380254 6.791326 1.094054 11.532617 7.127087 6.582904 2.507341 2.505678 9.151443 10.668857 8.231028 6.864081 7.834692 6.281970 0.000000 5.338272 4.190975 4.926876 4.587099 2.655006 8.268419 7.072643 7.034186 9.496684 6.264277 5.804294 2.155896 8.225714 10.663353 9.671739 11.869547 10.990119 6.451836 1.092826 12.021748 6.556115 5.716007 3.075688 2.509252 9.167609 10.721746 8.902449 6.784172 7.405351 5.967032 1.774267 0.000000 5.363252 4.177926 4.364285 4.979657 2.659387 7.502434 6.192003 6.709834 8.580499 5.672005 6.376566 2.155834 7.740708 9.811359 8.576450 10.912948 9.820487 7.129619 1.092702 10.921148 6.919623 6.502710 2.505986 3.076065 8.769073 10.007693 7.747215 7.246693 8.156257 6.839752 1.774548 1.779305 0.000000 9.173732 9.116851 7.895565 9.493991 10.311104 4.577336 5.729307 6.368538 3.385771 6.610040 9.595511 10.811209 5.084656 2.144196 3.878257 1.084041 3.398310 10.035222 12.041339 2.154696 8.705893 10.439939 10.079214 11.141416 4.717459 2.474122 4.960565 9.333128 10.321798 10.967399 12.543282 12.781732 11.869273 0.000000 9.467005 8.732624 7.114800 9.241215 9.365609 4.576589 4.944481 6.700109 3.384503 6.199944 9.930186 9.380559 5.769122 3.876693 2.143628 3.397904 1.084072 10.278750 10.331371 2.154624 9.400822 10.877022 8.391636 9.872749 6.079642 4.959664 2.481115 9.444961 10.940823 10.905922 10.550271 11.298042 10.031468 4.297016 0.000000 10.280751 9.899872 8.423464 10.361295 10.819150 5.287838 6.120699 7.413379 3.862453 7.277453 10.760340 11.069452 6.217791 3.400295 3.401046 2.153216 2.153956 11.133419 12.153598 1.084061 10.027506 11.680270 10.174777 11.498533 6.151901 4.297175 4.301706 10.323317 11.600898 11.929790 12.500517 13.034716 11.885325 2.483955 2.483946 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4239,-.7335,2.3239;-2.4015,.0621,.5587;-.9723,.7703,.1114;-2.7597,-.8615,-.6937;-3.347,1.3289,.3949;2.2584,-.2028,-.0737;1.3311,.7862,.1052;.3179,-1.2152,-.2156;3.6565,.0755,-.068;.2052,.1131,.0079;-2.8283,-2.3287,-.6653;-3.5236,2.0439,-.883;1.6315,-1.3807,-.262;4.5433,-.8758,.4371;4.116,1.2921,-.5723;5.9104,-.6093,.4139;5.4841,1.5514,-.5739;-2.8928,-2.7952,-2.0995;-4.4558,3.2009,-.6196;6.3843,.6026,-.0879;-1.9421,-2.707,-.1568;-3.7209,-2.6073,-.1021;-2.5411,2.3789,-1.2213;-3.9379,1.3394,-1.6063;2.1552,-2.3066,-.4397;4.1716,-1.8027,.8572;3.4113,2.0174,-.9581;-1.9929,-2.4979,-2.6434;-2.9649,-3.8867,-2.1172;-3.7683,-2.3829,-2.6077;-4.613,3.7517,-1.5517;-5.4249,2.8465,-.2596;-4.0301,3.8843,.1191;6.6026,-1.3458,.8058;5.8457,2.4962,-.9635;7.4485,.8091,-.0949; 0.5415293 0.1300289 0.1201256 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= 2.35D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78641646812 -1596.78641647 1 1.592199450853e+03 -7.451763104098e+03 2.416658693517e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323955564 LenY= 11323627808 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 740000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.53D+02 8.43D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 3.85D-14 1.00D-09 XBig12= 4.51D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 3.85D-14 1.00D-09 XBig12= 3.69D-01 6.62D-02. 108 vectors produced by pass 3 Test12= 3.85D-14 1.00D-09 XBig12= 1.87D-03 4.50D-03. 108 vectors produced by pass 4 Test12= 3.85D-14 1.00D-09 XBig12= 1.15D-05 2.70D-04. 99 vectors produced by pass 5 Test12= 3.85D-14 1.00D-09 XBig12= 2.63D-08 1.04D-05. 37 vectors produced by pass 6 Test12= 3.85D-14 1.00D-09 XBig12= 4.18D-11 6.99D-07. 3 vectors produced by pass 7 Test12= 3.85D-14 1.00D-09 XBig12= 5.89D-14 2.64D-08. 2 vectors produced by pass 8 Test12= 3.85D-14 1.00D-09 XBig12= 8.98D-17 1.16D-09. InvSVY: IOpt=1 It= 1 EMax= 1.81D-14 Solved reduced A of dimension 681 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 288.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.857 7.813 284.745 0.931 -22.434 231.216 360.106 9.481 325.226 2.970 -33.217 266.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23897.700S 2024-09-24T13:17:49.000 -88.81744 -77.21685 -19.18704 -19.16490 -19.16373 -14.42158 -14.35218 -14.32675 -10.30050 -10.25659 -10.23680 -10.23304 -10.23129 -10.18994 -10.18772 -10.18572 -10.18510 -10.18245 -10.16183 -10.16156 -7.90547 -6.69647 -5.87008 -5.86208 -5.86178 -4.85905 -4.85843 -4.85667 -1.13105 -1.09938 -1.06503 -1.04567 -0.93405 -0.88318 -0.84938 -0.79301 -0.76573 -0.76440 -0.75864 -0.73508 -0.67802 -0.67209 -0.63980 -0.63331 -0.62074 -0.60930 -0.58047 -0.56263 -0.54158 -0.53297 -0.50928 -0.50248 -0.49636 -0.48341 -0.47756 -0.47189 -0.45968 -0.44841 -0.43625 -0.42924 -0.42440 -0.41444 -0.40244 -0.39026 -0.38779 -0.38245 -0.37885 -0.37606 -0.37384 -0.36617 -0.35870 -0.35335 -0.34727 -0.33200 -0.32313 -0.31455 -0.30957 -0.28758 -0.27037 -0.26024 -0.25816 -0.24649 -0.04551 -0.02717 -0.00341 0.00321 0.00883 0.01339 0.01757 0.02308 0.02713 0.02857 0.02963 0.03500 0.04103 0.04277 0.04456 0.04647 0.04807 0.05461 0.05679 0.05849 0.06254 0.06806 0.07058 0.07402 0.07716 0.07957 0.08239 0.08510 0.08858 0.09252 0.09673 0.10017 0.10256 0.10691 0.11213 0.11420 0.11766 0.12027 0.12648 0.13132 0.13287 0.13507 0.13705 0.14071 0.14238 0.14793 0.15004 0.15236 0.15697 0.16242 0.16427 0.16794 0.17134 0.17525 0.17574 0.17902 0.18574 0.18594 0.19161 0.19344 0.19760 0.20119 0.20311 0.20849 0.21012 0.21257 0.21398 0.21490 0.21868 0.22385 0.22472 0.22619 0.22748 0.22942 0.23219 0.23872 0.24321 0.24446 0.24787 0.24883 0.25412 0.25786 0.26146 0.26319 0.26667 0.26833 0.27516 0.27763 0.28317 0.28687 0.29062 0.29423 0.29739 0.29841 0.30347 0.30891 0.31285 0.32139 0.32438 0.32546 0.32923 0.33207 0.33718 0.33953 0.34440 0.35086 0.35480 0.36105 0.36680 0.37269 0.37569 0.37947 0.38281 0.38900 0.39058 0.40199 0.41420 0.41836 0.42092 0.43214 0.43770 0.44153 0.44935 0.45764 0.46864 0.48332 0.48662 0.49522 0.50066 0.50538 0.52002 0.52570 0.52743 0.53191 0.53761 0.54582 0.54842 0.55427 0.56214 0.56739 0.57019 0.57565 0.58180 0.58814 0.59333 0.59875 0.61047 0.61644 0.62835 0.63193 0.63864 0.64971 0.65124 0.66291 0.67166 0.67502 0.67753 0.68028 0.68622 0.69492 0.70283 0.70462 0.70771 0.71267 0.72162 0.72565 0.72738 0.73407 0.74329 0.74368 0.75547 0.76129 0.76785 0.78164 0.78955 0.80315 0.81262 0.81811 0.82906 0.82971 0.83866 0.84222 0.84572 0.85408 0.85959 0.86433 0.87082 0.88402 0.89209 0.89576 0.90775 0.91119 0.91785 0.92047 0.93127 0.93702 0.95327 0.96707 0.97304 0.98011 0.98972 0.99113 1.00204 1.01141 1.02147 1.02375 1.02880 1.04022 1.04701 1.05656 1.05951 1.06387 1.07872 1.08187 1.11092 1.11624 1.12974 1.14737 1.15671 1.17865 1.18589 1.19222 1.19552 1.22301 1.23771 1.24477 1.25464 1.26247 1.28054 1.28790 1.29395 1.31175 1.32269 1.32913 1.34166 1.35550 1.37115 1.38717 1.40359 1.42336 1.43613 1.46371 1.47009 1.49552 1.49653 1.50099 1.50559 1.51437 1.53380 1.54490 1.54672 1.55254 1.56080 1.56278 1.56628 1.56695 1.57295 1.58709 1.59498 1.61155 1.63463 1.63895 1.64046 1.64548 1.65271 1.65494 1.66220 1.66552 1.67929 1.68230 1.69716 1.71258 1.73100 1.73725 1.74113 1.74925 1.75606 1.76745 1.77466 1.77838 1.79209 1.80931 1.81179 1.81993 1.83625 1.84398 1.84486 1.85337 1.86106 1.86499 1.86915 1.87828 1.89304 1.90997 1.92446 1.93241 1.94347 1.95848 1.96305 1.97089 1.98142 2.01240 2.01952 2.02543 2.03845 2.04256 2.04759 2.07056 2.08120 2.09698 2.10874 2.12318 2.16302 2.17619 2.18529 2.20942 2.25138 2.26168 2.26673 2.27745 2.31911 2.32493 2.33973 2.34542 2.36524 2.38864 2.39452 2.40281 2.41053 2.43368 2.46313 2.47031 2.47387 2.47934 2.48914 2.49759 2.50933 2.52536 2.56323 2.57275 2.58540 2.59134 2.59608 2.62323 2.62545 2.63336 2.64170 2.64548 2.65556 2.66472 2.66973 2.67093 2.67594 2.70191 2.71626 2.71720 2.72487 2.75719 2.76513 2.77460 2.78178 2.78825 2.79835 2.80592 2.81494 2.81659 2.83587 2.83972 2.84184 2.85927 2.86525 2.87423 2.89337 2.90141 2.91115 2.91587 2.92796 2.93066 2.93512 2.94512 2.95757 2.96340 3.02160 3.05261 3.06467 3.07525 3.09398 3.11165 3.13647 3.15394 3.17955 3.20419 3.23863 3.26501 3.27491 3.34463 3.34790 3.35964 3.44646 3.47087 3.47720 3.49184 3.52261 3.58373 3.63841 3.65931 3.71470 3.80842 3.81512 3.81831 3.82112 3.82297 3.83111 3.84524 3.90224 3.95025 3.95718 3.98714 3.99276 4.01324 4.02300 4.04389 4.14377 4.15710 4.18604 4.22296 4.23206 4.50297 4.65056 4.79702 4.83912 5.02576 5.03718 5.07352 5.09219 5.14166 5.16806 5.20949 5.41592 5.44819 5.48935 5.73100 7.22646 7.99232 13.94939 13.99112 14.04864 17.36446 17.38230 17.49435 23.62370 23.84441 23.85577 23.86799 23.93249 23.95302 23.95418 23.96876 23.98266 24.06564 24.09099 24.18743 35.48598 35.54061 35.69973 49.89374 49.90751 49.93594 163.34593 189.19170 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215946 0.111991 -0.221326 -0.156198 -0.021701 0.321592 -0.257805 -0.164242 -0.665851 0.111353 -0.168699 -0.288045 0.081174 0.366723 0.367415 -0.459476 -0.494071 -0.465636 -0.541229 -0.073797 0.210887 0.206237 0.206799 0.204203 0.186061 0.162643 0.170936 0.160669 0.168133 0.162455 0.167756 0.163162 0.163817 0.167618 0.167576 0.164821 -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 N N N C C C C C C C C C C C C -0.215946 0.111991 -0.221326 -0.156198 -0.021701 0.321592 -0.257805 -0.164242 -0.665851 0.111353 0.248425 0.122957 0.267235 0.529366 0.538351 -0.291858 -0.326495 0.025621 -0.046494 0.091024 -0.00000 1.70495666e+00 -7.61602859e-01 -2.33503859e+00 3.50856731e+02 7.81320530e+00 2.84744540e+02 9.30926565e-01 -2.24338456e+01 2.31215956e+02 -3.1509 -1.6703 -0.0023 -0.0021 -0.0018 8.8106 16.1179 30.9222 33.3915 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 11.3875 30.9158 33.2749 37.1868 56.4447 63.3424 79.6011 82.1202 95.2913 108.2172 126.7277 147.6844 211.5991 242.9178 251.6262 263.9049 279.6599 284.2060 300.9881 321.8473 365.6451 377.6784 411.7262 418.6105 430.0102 457.8739 500.3682 548.4047 622.1811 626.4273 655.0669 679.7629 704.7606 707.2874 757.4386 774.9688 777.4071 789.1313 831.9938 832.2563 848.4265 858.7148 877.8427 933.5365 967.1007 970.4573 983.6154 994.0209 1006.2250 1013.8160 1015.1066 1020.8345 1044.3385 1066.2106 1094.2035 1108.3038 1119.4500 1121.8174 1168.1976 1169.4814 1184.3821 1202.9033 1254.6972 1269.7222 1304.7750 1310.9560 1335.1726 1355.8081 1359.0619 1395.1459 1397.4070 1399.1734 1420.6107 1423.8793 1462.0272 1468.1685 1469.1712 1485.2065 1486.0916 1491.5164 1505.1874 1509.5338 1527.9364 1548.7191 1631.7840 1636.8856 3031.5859 3033.0615 3061.9469 3067.5342 3099.1926 3099.9154 3102.3740 3103.3061 3125.0718 3133.8119 3172.6533 3181.7909 3190.3817 3198.3637 3207.7900 3262.4492 5.9823 3.2434 3.2802 3.3213 2.8886 4.6144 4.0711 2.1195 5.7472 4.2166 7.0193 5.5275 5.6855 2.7130 3.5467 1.3175 2.0100 3.3233 5.3663 3.8477 6.0254 7.0592 7.1072 2.9383 6.7240 6.8874 4.9856 4.7068 8.6552 6.1863 4.0426 9.4286 2.0503 7.0746 8.9967 2.6716 2.5315 4.6521 1.0968 1.0945 1.2522 12.2349 1.4409 1.4113 4.6404 6.0435 8.0206 1.3708 2.4752 2.5121 1.8790 3.6624 2.9713 4.6691 3.2365 1.5847 2.0531 2.0730 1.4914 1.4953 1.1061 1.1405 1.7039 4.8704 1.1027 1.0970 5.8997 2.2641 3.3531 1.6711 1.4515 1.7458 1.3026 1.2957 4.1085 1.0376 1.0370 1.0603 1.0585 2.4870 1.0877 1.0900 2.5168 6.3802 6.2566 5.6001 1.0349 1.0349 1.0574 1.0605 1.1033 1.1057 1.1010 1.1009 1.1101 1.1094 1.0870 1.0899 1.0936 1.0971 1.0951 1.0997 0.0005 0.0018 0.0021 0.0027 0.0054 0.0109 0.0152 0.0084 0.0307 0.0291 0.0664 0.0710 0.1500 0.0943 0.1323 0.0541 0.0926 0.1582 0.2864 0.2348 0.4746 0.5933 0.7099 0.3034 0.7325 0.8507 0.7354 0.8340 1.9741 1.4303 1.0221 2.5669 0.6000 2.0852 3.0411 0.9453 0.9014 1.7069 0.4473 0.4467 0.5311 5.3155 0.6542 0.7247 2.5571 3.3534 4.5720 0.7980 1.4766 1.5213 1.1408 2.2486 1.9093 3.1273 2.2831 1.1469 1.5159 1.5371 1.1992 1.2049 0.9141 0.9723 1.5804 4.6262 1.1060 1.1108 6.1966 2.4522 3.6490 1.9165 1.6700 2.0137 1.5488 1.5478 5.1743 1.3177 1.3187 1.3780 1.3773 3.2598 1.4519 1.4633 3.4618 9.0163 9.8155 8.8407 5.6038 5.6094 5.8412 5.8794 6.2438 6.2604 6.2435 6.2464 6.3874 6.4192 6.4465 6.5011 6.5583 6.6123 6.6392 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Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Triazophos CONF89 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1846.1539484941 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 -0.0328860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936284 0.000000 3.043558 1.656529 0.000000 3.038926 1.596808 2.550571 0.000000 2.971000 1.589325 2.455948 2.515557 0.000000 5.287135 4.710065 3.379182 5.098995 5.829828 0.000000 4.618674 3.829153 2.303526 4.481933 4.718444 1.367448 0.000000 3.768041 3.102556 2.390349 3.134507 4.503011 2.193383 2.266106 0.000000 6.583774 6.090282 4.684087 6.514305 7.129825 1.425462 2.437680 3.582426 0.000000 3.604453 2.664668 1.352438 3.198782 3.774402 2.079030 1.315445 1.351672 3.452352 0.000000 3.412286 2.719581 3.694814 1.469088 3.843355 5.544817 5.253330 3.367626 6.941874 3.951906 0.000000 4.382619 2.695458 3.019915 3.010132 1.474895 6.255741 5.111408 5.081780 7.489454 4.292479 4.432908 0.000000 4.852976 4.361160 3.397926 4.442769 5.706068 1.347615 2.218208 1.324785 2.501726 2.082927 4.577277 6.220002 0.000000 7.219547 7.008884 5.765245 7.390036 8.192701 2.436100 3.631889 4.288992 1.395218 4.470098 7.593927 8.679998 3.036846 0.000000 7.433704 6.728227 5.160470 7.206039 7.525491 2.435903 2.910347 4.565004 1.394825 4.125671 7.832129 7.682731 3.662346 2.429254 0.000000 8.551236 8.340209 7.026156 8.744192 9.458192 3.706747 4.797139 5.660371 2.404470 5.765125 8.971467 9.885429 4.400140 1.393030 2.794250 0.000000 8.726618 8.104521 6.539522 8.590478 8.886892 3.705726 4.277130 5.871337 2.403045 5.502245 9.173910 9.026417 4.851542 2.792629 1.392500 2.413766 0.000000 4.902766 3.933387 4.614017 2.394432 4.841178 6.112322 5.960623 4.044053 7.433786 4.743088 1.509531 5.029444 5.083981 8.087954 8.256024 9.412386 9.560025 0.000000 5.317155 3.932070 4.310122 4.402889 2.400582 7.547479 6.312296 6.515665 8.711025 5.626128 5.764300 1.508985 7.627216 9.935847 8.781893 11.092560 10.075970 6.370759 0.000000 9.229625 8.826115 7.361250 9.280254 9.770343 4.203781 5.060196 6.334230 2.778392 6.199265 9.685006 10.043685 5.153000 2.418835 2.419776 1.394703 1.395267 10.082539 11.159860 0.000000 3.206394 2.896690 3.619952 2.088705 4.308977 4.891108 4.794319 2.708612 6.252553 3.548363 1.089547 5.059654 3.813245 6.765137 7.270901 8.147926 8.570725 2.164632 6.437124 8.960372 0.000000 3.328552 3.050115 4.359875 2.078924 3.985087 6.444819 6.089532 4.273523 7.850145 4.777743 1.091580 4.720468 5.493509 8.460914 8.766048 9.849961 10.111911 2.170385 5.877330 10.602850 1.782465 0.000000 4.718990 2.925011 2.612448 3.290310 2.088998 5.569360 4.392097 4.701398 6.711619 3.766558 4.748994 1.091722 5.697848 7.970743 6.776371 9.112170 8.093699 5.259884 2.168849 9.170767 5.230539 5.244682 0.000000 4.694159 2.946073 3.474041 2.657958 2.086597 6.566715 5.567568 5.154788 7.850995 4.612417 3.946028 1.091457 6.342241 9.000761 8.120119 10.240506 9.480772 4.293044 2.169592 10.459275 4.738924 4.229149 1.783212 0.000000 5.574907 5.231656 4.421772 5.129182 6.647397 2.137941 3.246741 2.148700 2.840134 3.139698 4.988669 7.167418 1.078484 2.918772 4.100361 4.208504 5.097490 5.336299 8.606414 5.145215 4.126511 5.893481 6.679816 7.195804 0.000000 6.840666 6.838983 5.799687 7.164767 8.157865 2.662040 3.916138 4.043157 2.156124 4.485994 7.182917 8.777275 2.807647 1.083376 3.409399 2.155019 3.875659 7.722291 10.082140 3.402182 6.262899 7.991270 8.177191 9.039108 2.449886 0.000000 7.237936 6.317604 4.681366 6.814572 6.926701 2.653389 2.640722 4.535450 2.150228 3.852132 7.609673 6.935296 3.898643 3.405723 1.082393 3.876566 2.159024 8.012856 7.962830 3.405554 7.184788 8.543374 5.969160 7.408795 4.532513 4.297270 0.000000 5.289003 4.119981 4.394509 2.658455 5.070514 5.472207 5.421178 3.588802 6.720864 4.321831 2.154002 5.105958 4.478337 7.405590 7.481422 8.681954 8.751300 1.092820 6.529833 9.290926 2.495932 3.075165 5.109431 4.425336 4.700994 7.123115 7.241060 0.000000 5.473540 4.803247 5.533992 3.349732 5.801731 6.710563 6.725454 4.640088 7.983834 5.528497 2.134075 6.083449 5.554232 8.483197 8.907670 9.793918 10.165736 1.094024 7.395954 10.567951 2.506231 2.503842 6.343524 5.340384 5.614863 8.007584 8.766899 1.775010 0.000000 5.371119 4.227575 5.015341 2.644902 4.792816 6.891731 6.588411 4.876759 8.223184 5.372128 2.158552 4.757292 5.971978 8.979156 8.933662 10.293374 10.257798 1.093017 5.966951 10.878348 3.073568 2.516061 5.109110 3.858379 6.308210 8.682423 8.580798 1.779508 1.774059 0.000000 6.318994 4.791524 4.990981 5.045102 3.355871 8.064735 6.846374 7.125321 9.170658 6.235975 6.398638 2.133240 8.185324 10.450293 9.121665 11.559646 10.380254 6.791326 1.094054 11.532617 7.127087 6.582904 2.507341 2.505678 9.151443 10.668857 8.231028 6.864081 7.834692 6.281970 0.000000 5.338272 4.190975 4.926876 4.587099 2.655006 8.268419 7.072643 7.034186 9.496684 6.264277 5.804294 2.155896 8.225714 10.663353 9.671739 11.869547 10.990119 6.451836 1.092826 12.021748 6.556115 5.716007 3.075688 2.509252 9.167609 10.721746 8.902449 6.784172 7.405351 5.967032 1.774267 0.000000 5.363252 4.177926 4.364285 4.979657 2.659387 7.502434 6.192003 6.709834 8.580499 5.672005 6.376566 2.155834 7.740708 9.811359 8.576450 10.912948 9.820487 7.129619 1.092702 10.921148 6.919623 6.502710 2.505986 3.076065 8.769073 10.007693 7.747215 7.246693 8.156257 6.839752 1.774548 1.779305 0.000000 9.173732 9.116851 7.895565 9.493991 10.311104 4.577336 5.729307 6.368538 3.385771 6.610040 9.595511 10.811209 5.084656 2.144196 3.878257 1.084041 3.398310 10.035222 12.041339 2.154696 8.705893 10.439939 10.079214 11.141416 4.717459 2.474122 4.960565 9.333128 10.321798 10.967399 12.543282 12.781732 11.869273 0.000000 9.467005 8.732624 7.114800 9.241215 9.365609 4.576589 4.944481 6.700109 3.384503 6.199944 9.930186 9.380559 5.769122 3.876693 2.143628 3.397904 1.084072 10.278750 10.331371 2.154624 9.400822 10.877022 8.391636 9.872749 6.079642 4.959664 2.481115 9.444961 10.940823 10.905922 10.550271 11.298042 10.031468 4.297016 0.000000 10.280751 9.899872 8.423464 10.361295 10.819150 5.287838 6.120699 7.413379 3.862453 7.277453 10.760340 11.069452 6.217791 3.400295 3.401046 2.153216 2.153956 11.133419 12.153598 1.084061 10.027506 11.680270 10.174777 11.498533 6.151901 4.297175 4.301706 10.323317 11.600898 11.929790 12.500517 13.034716 11.885325 2.483955 2.483946 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4239,-.7335,2.3239;-2.4015,.0621,.5587;-.9723,.7703,.1114;-2.7597,-.8615,-.6937;-3.347,1.3289,.3949;2.2584,-.2028,-.0737;1.3311,.7862,.1052;.3179,-1.2152,-.2156;3.6565,.0755,-.068;.2052,.1131,.0079;-2.8283,-2.3287,-.6653;-3.5236,2.0439,-.883;1.6315,-1.3807,-.262;4.5433,-.8758,.4371;4.116,1.2921,-.5723;5.9104,-.6093,.4139;5.4841,1.5514,-.5739;-2.8928,-2.7952,-2.0995;-4.4558,3.2009,-.6196;6.3843,.6026,-.0879;-1.9421,-2.707,-.1568;-3.7209,-2.6073,-.1021;-2.5411,2.3789,-1.2213;-3.9379,1.3394,-1.6063;2.1552,-2.3066,-.4397;4.1716,-1.8027,.8572;3.4113,2.0174,-.9581;-1.9929,-2.4979,-2.6434;-2.9649,-3.8867,-2.1172;-3.7683,-2.3829,-2.6077;-4.613,3.7517,-1.5517;-5.4249,2.8465,-.2596;-4.0301,3.8843,.1191;6.6026,-1.3458,.8058;5.8457,2.4962,-.9635;7.4485,.8091,-.0949; 0.5415293 0.1300289 0.1201256 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= 2.35D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78641646797 -1596.78641647 1 1.592199451032e+03 -7.451763102857e+03 2.416658692097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323955564 LenY= 11323627808 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. PT245.900S 2024-09-24T13:18:21.000 -88.81744 -77.21685 -19.18704 -19.16490 -19.16373 -14.42158 -14.35218 -14.32675 -10.30050 -10.25659 -10.23680 -10.23304 -10.23129 -10.18994 -10.18772 -10.18572 -10.18510 -10.18245 -10.16183 -10.16156 -7.90547 -6.69647 -5.87008 -5.86208 -5.86178 -4.85905 -4.85843 -4.85667 -1.13105 -1.09938 -1.06503 -1.04567 -0.93405 -0.88318 -0.84938 -0.79301 -0.76573 -0.76440 -0.75864 -0.73508 -0.67802 -0.67209 -0.63980 -0.63331 -0.62074 -0.60930 -0.58047 -0.56263 -0.54158 -0.53297 -0.50928 -0.50248 -0.49636 -0.48341 -0.47756 -0.47189 -0.45968 -0.44841 -0.43625 -0.42924 -0.42440 -0.41444 -0.40244 -0.39026 -0.38779 -0.38245 -0.37885 -0.37606 -0.37384 -0.36617 -0.35870 -0.35335 -0.34727 -0.33200 -0.32313 -0.31455 -0.30957 -0.28758 -0.27037 -0.26024 -0.25816 -0.24649 -0.04551 -0.02717 -0.00341 0.00321 0.00883 0.01339 0.01757 0.02308 0.02713 0.02857 0.02963 0.03500 0.04103 0.04277 0.04456 0.04647 0.04807 0.05461 0.05679 0.05849 0.06254 0.06806 0.07058 0.07402 0.07716 0.07957 0.08239 0.08510 0.08858 0.09252 0.09673 0.10017 0.10256 0.10691 0.11213 0.11420 0.11766 0.12027 0.12648 0.13132 0.13287 0.13507 0.13705 0.14071 0.14238 0.14793 0.15004 0.15236 0.15697 0.16242 0.16427 0.16794 0.17134 0.17525 0.17574 0.17902 0.18574 0.18594 0.19161 0.19344 0.19760 0.20119 0.20311 0.20849 0.21012 0.21257 0.21398 0.21490 0.21868 0.22385 0.22472 0.22619 0.22748 0.22942 0.23219 0.23872 0.24321 0.24446 0.24787 0.24883 0.25412 0.25786 0.26146 0.26319 0.26667 0.26833 0.27516 0.27763 0.28317 0.28687 0.29062 0.29423 0.29739 0.29841 0.30347 0.30891 0.31285 0.32139 0.32438 0.32546 0.32923 0.33207 0.33718 0.33953 0.34440 0.35086 0.35480 0.36105 0.36680 0.37269 0.37569 0.37947 0.38281 0.38900 0.39058 0.40199 0.41420 0.41836 0.42092 0.43214 0.43770 0.44153 0.44935 0.45764 0.46864 0.48332 0.48662 0.49522 0.50066 0.50538 0.52002 0.52570 0.52743 0.53191 0.53761 0.54582 0.54842 0.55427 0.56214 0.56739 0.57019 0.57565 0.58180 0.58814 0.59333 0.59875 0.61047 0.61644 0.62835 0.63193 0.63864 0.64971 0.65124 0.66291 0.67166 0.67502 0.67753 0.68028 0.68622 0.69492 0.70283 0.70462 0.70771 0.71267 0.72162 0.72565 0.72738 0.73407 0.74329 0.74368 0.75547 0.76129 0.76785 0.78164 0.78955 0.80315 0.81262 0.81811 0.82906 0.82971 0.83866 0.84222 0.84572 0.85408 0.85959 0.86433 0.87082 0.88402 0.89209 0.89576 0.90775 0.91119 0.91785 0.92047 0.93127 0.93702 0.95327 0.96707 0.97304 0.98011 0.98972 0.99113 1.00204 1.01141 1.02147 1.02375 1.02880 1.04022 1.04701 1.05656 1.05951 1.06387 1.07872 1.08187 1.11092 1.11624 1.12974 1.14737 1.15671 1.17865 1.18589 1.19222 1.19552 1.22301 1.23771 1.24477 1.25464 1.26247 1.28054 1.28790 1.29395 1.31175 1.32269 1.32913 1.34166 1.35550 1.37115 1.38717 1.40359 1.42336 1.43613 1.46371 1.47009 1.49552 1.49653 1.50099 1.50559 1.51437 1.53380 1.54490 1.54672 1.55254 1.56080 1.56278 1.56628 1.56695 1.57295 1.58709 1.59498 1.61155 1.63463 1.63895 1.64046 1.64548 1.65271 1.65494 1.66220 1.66552 1.67929 1.68230 1.69716 1.71258 1.73100 1.73725 1.74113 1.74925 1.75606 1.76745 1.77466 1.77838 1.79209 1.80931 1.81179 1.81993 1.83625 1.84398 1.84486 1.85337 1.86106 1.86499 1.86915 1.87828 1.89304 1.90997 1.92446 1.93241 1.94347 1.95848 1.96305 1.97089 1.98142 2.01240 2.01952 2.02543 2.03845 2.04256 2.04759 2.07056 2.08120 2.09698 2.10874 2.12318 2.16302 2.17619 2.18529 2.20942 2.25138 2.26168 2.26673 2.27745 2.31911 2.32493 2.33973 2.34542 2.36524 2.38864 2.39452 2.40281 2.41053 2.43368 2.46313 2.47031 2.47387 2.47934 2.48914 2.49759 2.50933 2.52536 2.56323 2.57275 2.58540 2.59134 2.59608 2.62323 2.62545 2.63336 2.64170 2.64548 2.65556 2.66472 2.66973 2.67093 2.67594 2.70191 2.71626 2.71720 2.72487 2.75719 2.76513 2.77460 2.78178 2.78825 2.79835 2.80592 2.81494 2.81659 2.83587 2.83972 2.84184 2.85927 2.86525 2.87423 2.89337 2.90141 2.91115 2.91587 2.92796 2.93066 2.93512 2.94512 2.95757 2.96340 3.02160 3.05261 3.06467 3.07525 3.09398 3.11165 3.13647 3.15394 3.17955 3.20419 3.23863 3.26501 3.27491 3.34463 3.34790 3.35964 3.44646 3.47087 3.47720 3.49184 3.52261 3.58373 3.63841 3.65931 3.71470 3.80842 3.81512 3.81831 3.82112 3.82297 3.83111 3.84524 3.90224 3.95025 3.95718 3.98714 3.99276 4.01324 4.02300 4.04389 4.14377 4.15710 4.18604 4.22296 4.23206 4.50297 4.65056 4.79702 4.83912 5.02576 5.03718 5.07352 5.09219 5.14166 5.16806 5.20949 5.41592 5.44819 5.48935 5.73100 7.22646 7.99232 13.94939 13.99112 14.04864 17.36446 17.38230 17.49435 23.62370 23.84441 23.85577 23.86799 23.93249 23.95302 23.95418 23.96876 23.98266 24.06564 24.09099 24.18743 35.48598 35.54061 35.69973 49.89374 49.90751 49.93594 163.34593 189.19170 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215946 0.111991 -0.221326 -0.156198 -0.021701 0.321591 -0.257805 -0.164242 -0.665851 0.111353 -0.168699 -0.288045 0.081174 0.366723 0.367415 -0.459476 -0.494070 -0.465636 -0.541229 -0.073797 0.210887 0.206237 0.206799 0.204203 0.186061 0.162643 0.170936 0.160669 0.168133 0.162455 0.167756 0.163162 0.163817 0.167618 0.167576 0.164821 -0.00000 4.3336 -1.9358 -5.9351 7.5995 -99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432 19.8535 2.5420 -22.3956 -6.7415 15.5350 -3.8432 116.5711 -6.9403 -28.9926 -20.8397 6.7645 -51.0105 -7.8234 4.3907 -26.7908 -14.4271 -8229.5709 -1750.2787 -1028.5892 -21.7080 247.9651 -28.0185 -5.3884 82.4276 0.1918 -1645.3614 -1880.8788 -466.0726 -123.6351 49.2615 -23.7487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Wavefunction Triazophos CONF89 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7864165 RMSD=3.763e-09 Dipole=-1.8088061,-0.2595355,2.3664703 Quadrupole=14.3933534,1.8066244,-16.1999779,6.6119734,11.6297761,-0.7908998 PG=C01 [X(C12H16N3O3P1S1)] 0 2.4651694491 -1.2806240603 -2.0695468651 0 2.420723965 -0.1752083079 -0.4804356049 0 1.0095114516 0.653864683 -0.2250794282 0 2.6995664324 -0.8662129998 0.9318518094 0 3.4135750555 1.0654174616 -0.5128015994 0 -2.263897063 -0.1519766311 0.0079237665 0 -1.290239306 0.7535410152 -0.3113585596 0 -0.373564362 -1.190524363 0.406661346 0 -3.6479712038 0.1706565367 -0.1024754655 0 -0.1975039506 0.0695037073 -0.0497923428 0 2.7067403218 -2.3153408199 1.1730909076 0 3.5797924301 1.9953843726 0.6198276785 0 -1.6938069046 -1.2973379412 0.4312560359 0 -4.5579942035 -0.8244786474 -0.4605233629 0 -4.0711180752 1.4747348408 0.1541654764 0 -5.9125874247 -0.5091892075 -0.5392823256 0 -5.4263685299 1.7790635688 0.0554933953 0 2.7059383864 -2.5135288705 2.6695552329 0 4.5682228213 3.0502820747 0.1871230258 0 -6.3502314157 0.7903699064 -0.2847020014 0 1.8217802206 -2.7482179961 0.707714926 0 3.6040820083 -2.724252656 0.7049929742 0 2.6022395243 2.4217181802 0.8532496595 0 3.9407370775 1.4206299075 1.4746113403 0 -2.2617009734 -2.1556289703 0.7536865701 0 -4.2128772471 -1.8253264878 -0.6905264725 0 -3.3488183726 2.232584532 0.4289770514 0 1.8026327759 -2.0894952653 3.1150769915 0 2.7310373427 -3.5852173686 2.8880539327 0 3.5815849115 -2.0469570098 3.1280748904 0 4.7190991898 3.756403577 1.0090619545 0 5.5322836637 2.6013958307 -0.0645827779 0 4.195456217 3.6018016428 -0.6794044011 0 -6.6227143431 -1.2795674453 -0.8174577115 0 -5.7597009421 2.7915959327 0.2526745313 0 -7.4043994417 1.0327248031 -0.3566919318 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4652,-1.2806,-2.0695;2.4207,-.1752,-.4804;1.0095,.6539,-.2251;2.6996,-.8662,.9319;3.4136,1.0654,-.5128;-2.2639,-.152,.0079;-1.2902,.7535,-.3114;-.3736,-1.1905,.4067;-3.648,.1707,-.1025;-.1975,.0695,-.0498;2.7067,-2.3153,1.1731;3.5798,1.9954,.6198;-1.6938,-1.2973,.4313;-4.558,-.8245,-.4605;-4.0711,1.4747,.1542;-5.9126,-.5092,-.5393;-5.4264,1.7791,.0555;2.7059,-2.5135,2.6696;4.5682,3.0503,.1871;-6.3502,.7904,-.2847;1.8218,-2.7482,.7077;3.6041,-2.7243,.705;2.6022,2.4217,.8532;3.9407,1.4206,1.4746;-2.2617,-2.1556,.7537;-4.2129,-1.8253,-.6905;-3.3488,2.2326,.429;1.8026,-2.0895,3.1151;2.731,-3.5852,2.8881;3.5816,-2.047,3.1281;4.7191,3.7564,1.0091;5.5323,2.6014,-.0646;4.1955,3.6018,-.6794;-6.6227,-1.2796,-.8175;-5.7597,2.7916,.2527;-7.4044,1.0327,-.3567; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Triazophos CONF89 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1846.1539484941 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 -0.0328860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936284 0.000000 3.043558 1.656529 0.000000 3.038926 1.596808 2.550571 0.000000 2.971000 1.589325 2.455948 2.515557 0.000000 5.287135 4.710065 3.379182 5.098995 5.829828 0.000000 4.618674 3.829153 2.303526 4.481933 4.718444 1.367448 0.000000 3.768041 3.102556 2.390349 3.134507 4.503011 2.193383 2.266106 0.000000 6.583774 6.090282 4.684087 6.514305 7.129825 1.425462 2.437680 3.582426 0.000000 3.604453 2.664668 1.352438 3.198782 3.774402 2.079030 1.315445 1.351672 3.452352 0.000000 3.412286 2.719581 3.694814 1.469088 3.843355 5.544817 5.253330 3.367626 6.941874 3.951906 0.000000 4.382619 2.695458 3.019915 3.010132 1.474895 6.255741 5.111408 5.081780 7.489454 4.292479 4.432908 0.000000 4.852976 4.361160 3.397926 4.442769 5.706068 1.347615 2.218208 1.324785 2.501726 2.082927 4.577277 6.220002 0.000000 7.219547 7.008884 5.765245 7.390036 8.192701 2.436100 3.631889 4.288992 1.395218 4.470098 7.593927 8.679998 3.036846 0.000000 7.433704 6.728227 5.160470 7.206039 7.525491 2.435903 2.910347 4.565004 1.394825 4.125671 7.832129 7.682731 3.662346 2.429254 0.000000 8.551236 8.340209 7.026156 8.744192 9.458192 3.706747 4.797139 5.660371 2.404470 5.765125 8.971467 9.885429 4.400140 1.393030 2.794250 0.000000 8.726618 8.104521 6.539522 8.590478 8.886892 3.705726 4.277130 5.871337 2.403045 5.502245 9.173910 9.026417 4.851542 2.792629 1.392500 2.413766 0.000000 4.902766 3.933387 4.614017 2.394432 4.841178 6.112322 5.960623 4.044053 7.433786 4.743088 1.509531 5.029444 5.083981 8.087954 8.256024 9.412386 9.560025 0.000000 5.317155 3.932070 4.310122 4.402889 2.400582 7.547479 6.312296 6.515665 8.711025 5.626128 5.764300 1.508985 7.627216 9.935847 8.781893 11.092560 10.075970 6.370759 0.000000 9.229625 8.826115 7.361250 9.280254 9.770343 4.203781 5.060196 6.334230 2.778392 6.199265 9.685006 10.043685 5.153000 2.418835 2.419776 1.394703 1.395267 10.082539 11.159860 0.000000 3.206394 2.896690 3.619952 2.088705 4.308977 4.891108 4.794319 2.708612 6.252553 3.548363 1.089547 5.059654 3.813245 6.765137 7.270901 8.147926 8.570725 2.164632 6.437124 8.960372 0.000000 3.328552 3.050115 4.359875 2.078924 3.985087 6.444819 6.089532 4.273523 7.850145 4.777743 1.091580 4.720468 5.493509 8.460914 8.766048 9.849961 10.111911 2.170385 5.877330 10.602850 1.782465 0.000000 4.718990 2.925011 2.612448 3.290310 2.088998 5.569360 4.392097 4.701398 6.711619 3.766558 4.748994 1.091722 5.697848 7.970743 6.776371 9.112170 8.093699 5.259884 2.168849 9.170767 5.230539 5.244682 0.000000 4.694159 2.946073 3.474041 2.657958 2.086597 6.566715 5.567568 5.154788 7.850995 4.612417 3.946028 1.091457 6.342241 9.000761 8.120119 10.240506 9.480772 4.293044 2.169592 10.459275 4.738924 4.229149 1.783212 0.000000 5.574907 5.231656 4.421772 5.129182 6.647397 2.137941 3.246741 2.148700 2.840134 3.139698 4.988669 7.167418 1.078484 2.918772 4.100361 4.208504 5.097490 5.336299 8.606414 5.145215 4.126511 5.893481 6.679816 7.195804 0.000000 6.840666 6.838983 5.799687 7.164767 8.157865 2.662040 3.916138 4.043157 2.156124 4.485994 7.182917 8.777275 2.807647 1.083376 3.409399 2.155019 3.875659 7.722291 10.082140 3.402182 6.262899 7.991270 8.177191 9.039108 2.449886 0.000000 7.237936 6.317604 4.681366 6.814572 6.926701 2.653389 2.640722 4.535450 2.150228 3.852132 7.609673 6.935296 3.898643 3.405723 1.082393 3.876566 2.159024 8.012856 7.962830 3.405554 7.184788 8.543374 5.969160 7.408795 4.532513 4.297270 0.000000 5.289003 4.119981 4.394509 2.658455 5.070514 5.472207 5.421178 3.588802 6.720864 4.321831 2.154002 5.105958 4.478337 7.405590 7.481422 8.681954 8.751300 1.092820 6.529833 9.290926 2.495932 3.075165 5.109431 4.425336 4.700994 7.123115 7.241060 0.000000 5.473540 4.803247 5.533992 3.349732 5.801731 6.710563 6.725454 4.640088 7.983834 5.528497 2.134075 6.083449 5.554232 8.483197 8.907670 9.793918 10.165736 1.094024 7.395954 10.567951 2.506231 2.503842 6.343524 5.340384 5.614863 8.007584 8.766899 1.775010 0.000000 5.371119 4.227575 5.015341 2.644902 4.792816 6.891731 6.588411 4.876759 8.223184 5.372128 2.158552 4.757292 5.971978 8.979156 8.933662 10.293374 10.257798 1.093017 5.966951 10.878348 3.073568 2.516061 5.109110 3.858379 6.308210 8.682423 8.580798 1.779508 1.774059 0.000000 6.318994 4.791524 4.990981 5.045102 3.355871 8.064735 6.846374 7.125321 9.170658 6.235975 6.398638 2.133240 8.185324 10.450293 9.121665 11.559646 10.380254 6.791326 1.094054 11.532617 7.127087 6.582904 2.507341 2.505678 9.151443 10.668857 8.231028 6.864081 7.834692 6.281970 0.000000 5.338272 4.190975 4.926876 4.587099 2.655006 8.268419 7.072643 7.034186 9.496684 6.264277 5.804294 2.155896 8.225714 10.663353 9.671739 11.869547 10.990119 6.451836 1.092826 12.021748 6.556115 5.716007 3.075688 2.509252 9.167609 10.721746 8.902449 6.784172 7.405351 5.967032 1.774267 0.000000 5.363252 4.177926 4.364285 4.979657 2.659387 7.502434 6.192003 6.709834 8.580499 5.672005 6.376566 2.155834 7.740708 9.811359 8.576450 10.912948 9.820487 7.129619 1.092702 10.921148 6.919623 6.502710 2.505986 3.076065 8.769073 10.007693 7.747215 7.246693 8.156257 6.839752 1.774548 1.779305 0.000000 9.173732 9.116851 7.895565 9.493991 10.311104 4.577336 5.729307 6.368538 3.385771 6.610040 9.595511 10.811209 5.084656 2.144196 3.878257 1.084041 3.398310 10.035222 12.041339 2.154696 8.705893 10.439939 10.079214 11.141416 4.717459 2.474122 4.960565 9.333128 10.321798 10.967399 12.543282 12.781732 11.869273 0.000000 9.467005 8.732624 7.114800 9.241215 9.365609 4.576589 4.944481 6.700109 3.384503 6.199944 9.930186 9.380559 5.769122 3.876693 2.143628 3.397904 1.084072 10.278750 10.331371 2.154624 9.400822 10.877022 8.391636 9.872749 6.079642 4.959664 2.481115 9.444961 10.940823 10.905922 10.550271 11.298042 10.031468 4.297016 0.000000 10.280751 9.899872 8.423464 10.361295 10.819150 5.287838 6.120699 7.413379 3.862453 7.277453 10.760340 11.069452 6.217791 3.400295 3.401046 2.153216 2.153956 11.133419 12.153598 1.084061 10.027506 11.680270 10.174777 11.498533 6.151901 4.297175 4.301706 10.323317 11.600898 11.929790 12.500517 13.034716 11.885325 2.483955 2.483946 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4239,-.7335,2.3239;-2.4015,.0621,.5587;-.9723,.7703,.1114;-2.7597,-.8615,-.6937;-3.347,1.3289,.3949;2.2584,-.2028,-.0737;1.3311,.7862,.1052;.3179,-1.2152,-.2156;3.6565,.0755,-.068;.2052,.1131,.0079;-2.8283,-2.3287,-.6653;-3.5236,2.0439,-.883;1.6315,-1.3807,-.262;4.5433,-.8758,.4371;4.116,1.2921,-.5723;5.9104,-.6093,.4139;5.4841,1.5514,-.5739;-2.8928,-2.7952,-2.0995;-4.4558,3.2009,-.6196;6.3843,.6026,-.0879;-1.9421,-2.707,-.1568;-3.7209,-2.6073,-.1021;-2.5411,2.3789,-1.2213;-3.9379,1.3394,-1.6063;2.1552,-2.3066,-.4397;4.1716,-1.8027,.8572;3.4113,2.0174,-.9581;-1.9929,-2.4979,-2.6434;-2.9649,-3.8867,-2.1172;-3.7683,-2.3829,-2.6077;-4.613,3.7517,-1.5517;-5.4249,2.8465,-.2596;-4.0301,3.8843,.1191;6.6026,-1.3458,.8058;5.8457,2.4962,-.9635;7.4485,.8091,-.0949; 0.5415293 0.1300289 0.1201256 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= 2.35D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.78641646797 -1596.78641647 1 1.592199451032e+03 -7.451763102857e+03 2.416658692097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323955564 LenY= 11323627808 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 4.9149 252.26 0.4668 0.000 82 83 0.69351 -1596.60579807 2 Singlet-A 5.0184 247.06 0.0072 0.000 79 83 0.44937 81 84 -0.15091 82 84 0.49903 3 Singlet-A 5.2563 235.88 0.0596 0.000 81 83 0.69289 4 Singlet-A 5.3359 232.36 0.0116 0.000 80 83 0.69613 5 Singlet-A 5.6652 218.85 0.0805 0.000 78 84 0.16701 79 83 -0.42995 81 84 0.22486 82 84 0.46663 6 Singlet-A 5.8589 211.62 0.0589 0.000 78 83 0.28668 80 85 -0.11723 81 85 0.28832 81 87 0.10972 82 85 0.51273 7 Singlet-A 5.9065 209.91 0.0164 0.000 78 83 -0.30792 79 83 0.18310 80 85 -0.10229 81 84 0.49732 81 85 0.10934 82 85 0.18305 82 86 -0.16582 8 Singlet-A 5.9315 209.03 0.0596 0.000 78 83 0.43871 79 83 0.15012 81 84 0.37351 81 85 -0.17409 82 86 0.24624 9 Singlet-A 5.9608 208.00 0.0121 0.000 80 84 0.68372 10 Singlet-A 6.0313 205.57 0.0855 0.000 80 85 0.52373 80 87 0.16156 80 88 -0.12786 81 85 0.36508 PT9978.300S 2024-09-24T13:39:56.000 -88.81744 -77.21685 -19.18704 -19.16490 -19.16373 -14.42158 -14.35218 -14.32675 -10.30050 -10.25659 -10.23680 -10.23304 -10.23129 -10.18994 -10.18772 -10.18572 -10.18510 -10.18245 -10.16183 -10.16156 -7.90547 -6.69647 -5.87008 -5.86208 -5.86178 -4.85905 -4.85843 -4.85667 -1.13105 -1.09938 -1.06503 -1.04567 -0.93405 -0.88318 -0.84938 -0.79301 -0.76573 -0.76440 -0.75864 -0.73508 -0.67802 -0.67209 -0.63980 -0.63331 -0.62074 -0.60930 -0.58047 -0.56263 -0.54158 -0.53297 -0.50928 -0.50248 -0.49636 -0.48341 -0.47756 -0.47189 -0.45968 -0.44841 -0.43625 -0.42924 -0.42440 -0.41444 -0.40244 -0.39026 -0.38779 -0.38245 -0.37885 -0.37606 -0.37384 -0.36617 -0.35870 -0.35335 -0.34727 -0.33200 -0.32313 -0.31455 -0.30957 -0.28758 -0.27037 -0.26024 -0.25816 -0.24649 -0.04551 -0.02717 -0.00341 0.00321 0.00883 0.01339 0.01757 0.02308 0.02713 0.02857 0.02963 0.03500 0.04103 0.04277 0.04456 0.04647 0.04807 0.05461 0.05679 0.05849 0.06254 0.06806 0.07058 0.07402 0.07716 0.07957 0.08239 0.08510 0.08858 0.09252 0.09673 0.10017 0.10256 0.10691 0.11213 0.11420 0.11766 0.12027 0.12648 0.13132 0.13287 0.13507 0.13705 0.14071 0.14238 0.14793 0.15004 0.15236 0.15697 0.16242 0.16427 0.16794 0.17134 0.17525 0.17574 0.17902 0.18574 0.18594 0.19161 0.19344 0.19760 0.20119 0.20311 0.20849 0.21012 0.21257 0.21398 0.21490 0.21868 0.22385 0.22472 0.22619 0.22748 0.22942 0.23219 0.23872 0.24321 0.24446 0.24787 0.24883 0.25412 0.25786 0.26146 0.26319 0.26667 0.26833 0.27516 0.27763 0.28317 0.28687 0.29062 0.29423 0.29739 0.29841 0.30347 0.30891 0.31285 0.32139 0.32438 0.32546 0.32923 0.33207 0.33718 0.33953 0.34440 0.35086 0.35480 0.36105 0.36680 0.37269 0.37569 0.37947 0.38281 0.38900 0.39058 0.40199 0.41420 0.41836 0.42092 0.43214 0.43770 0.44153 0.44935 0.45764 0.46864 0.48332 0.48662 0.49522 0.50066 0.50538 0.52002 0.52570 0.52743 0.53191 0.53761 0.54582 0.54842 0.55427 0.56214 0.56739 0.57019 0.57565 0.58180 0.58814 0.59333 0.59875 0.61047 0.61644 0.62835 0.63193 0.63864 0.64971 0.65124 0.66291 0.67166 0.67502 0.67753 0.68028 0.68622 0.69492 0.70283 0.70462 0.70771 0.71267 0.72162 0.72565 0.72738 0.73407 0.74329 0.74368 0.75547 0.76129 0.76785 0.78164 0.78955 0.80315 0.81262 0.81811 0.82906 0.82971 0.83866 0.84222 0.84572 0.85408 0.85959 0.86433 0.87082 0.88402 0.89209 0.89576 0.90775 0.91119 0.91785 0.92047 0.93127 0.93702 0.95327 0.96707 0.97304 0.98011 0.98972 0.99113 1.00204 1.01141 1.02147 1.02375 1.02880 1.04022 1.04701 1.05656 1.05951 1.06387 1.07872 1.08187 1.11092 1.11624 1.12974 1.14737 1.15671 1.17865 1.18589 1.19222 1.19552 1.22301 1.23771 1.24477 1.25464 1.26247 1.28054 1.28790 1.29395 1.31175 1.32269 1.32913 1.34166 1.35550 1.37115 1.38717 1.40359 1.42336 1.43613 1.46371 1.47009 1.49552 1.49653 1.50099 1.50559 1.51437 1.53380 1.54490 1.54672 1.55254 1.56080 1.56278 1.56628 1.56695 1.57295 1.58709 1.59498 1.61155 1.63463 1.63895 1.64046 1.64548 1.65271 1.65494 1.66220 1.66552 1.67929 1.68230 1.69716 1.71258 1.73100 1.73725 1.74113 1.74925 1.75606 1.76745 1.77466 1.77838 1.79209 1.80931 1.81179 1.81993 1.83625 1.84398 1.84486 1.85337 1.86106 1.86499 1.86915 1.87828 1.89304 1.90997 1.92446 1.93241 1.94347 1.95848 1.96305 1.97089 1.98142 2.01240 2.01952 2.02543 2.03845 2.04256 2.04759 2.07056 2.08120 2.09698 2.10874 2.12318 2.16302 2.17619 2.18529 2.20942 2.25138 2.26168 2.26673 2.27745 2.31911 2.32493 2.33973 2.34542 2.36524 2.38864 2.39452 2.40281 2.41053 2.43368 2.46313 2.47031 2.47387 2.47934 2.48914 2.49759 2.50933 2.52536 2.56323 2.57275 2.58540 2.59134 2.59608 2.62323 2.62545 2.63336 2.64170 2.64548 2.65556 2.66472 2.66973 2.67093 2.67594 2.70191 2.71626 2.71720 2.72487 2.75719 2.76513 2.77460 2.78178 2.78825 2.79835 2.80592 2.81494 2.81659 2.83587 2.83972 2.84184 2.85927 2.86525 2.87423 2.89337 2.90141 2.91115 2.91587 2.92796 2.93066 2.93512 2.94512 2.95757 2.96340 3.02160 3.05261 3.06467 3.07525 3.09398 3.11165 3.13647 3.15394 3.17955 3.20419 3.23863 3.26501 3.27491 3.34463 3.34790 3.35964 3.44646 3.47087 3.47720 3.49184 3.52261 3.58373 3.63841 3.65931 3.71470 3.80842 3.81512 3.81831 3.82112 3.82297 3.83111 3.84524 3.90224 3.95025 3.95718 3.98714 3.99276 4.01324 4.02300 4.04389 4.14377 4.15710 4.18604 4.22296 4.23206 4.50297 4.65056 4.79702 4.83912 5.02576 5.03718 5.07352 5.09219 5.14166 5.16806 5.20949 5.41592 5.44819 5.48935 5.73100 7.22646 7.99232 13.94939 13.99112 14.04864 17.36446 17.38230 17.49435 23.62370 23.84441 23.85577 23.86799 23.93249 23.95302 23.95418 23.96876 23.98266 24.06564 24.09099 24.18743 35.48598 35.54061 35.69973 49.89374 49.90751 49.93594 163.34593 189.19170 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.215946 0.111991 -0.221326 -0.156198 -0.021701 0.321591 -0.257805 -0.164242 -0.665851 0.111353 -0.168699 -0.288045 0.081174 0.366723 0.367415 -0.459476 -0.494070 -0.465636 -0.541229 -0.073797 0.210887 0.206237 0.206799 0.204203 0.186061 0.162643 0.170936 0.160669 0.168133 0.162455 0.167756 0.163162 0.163817 0.167618 0.167576 0.164821 -0.00000 4.3336 -1.9358 -5.9351 7.5995 -99.8101 -117.1217 -142.0592 -6.7415 15.5350 -3.8432 19.8535 2.5420 -22.3956 -6.7415 15.5350 -3.8432 116.5711 -6.9403 -28.9926 -20.8397 6.7645 -51.0105 -7.8234 4.3907 -26.7908 -14.4271 -8229.5709 -1750.2787 -1028.5892 -21.7080 247.9651 -28.0185 -5.3884 82.4276 0.1918 -1645.3614 -1880.8788 -466.0726 -123.6351 49.2615 -23.7487 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Electronic spectrum Triazophos CONF89 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.7864165 RMSD=3.393e-09 PG=C01 [X(C12H16N3O3P1S1)] 0 2.4651694491 -1.2806240603 -2.0695468651 0 2.420723965 -0.1752083079 -0.4804356049 0 1.0095114516 0.653864683 -0.2250794282 0 2.6995664324 -0.8662129998 0.9318518094 0 3.4135750555 1.0654174616 -0.5128015994 0 -2.263897063 -0.1519766311 0.0079237665 0 -1.290239306 0.7535410152 -0.3113585596 0 -0.373564362 -1.190524363 0.406661346 0 -3.6479712038 0.1706565367 -0.1024754655 0 -0.1975039506 0.0695037073 -0.0497923428 0 2.7067403218 -2.3153408199 1.1730909076 0 3.5797924301 1.9953843726 0.6198276785 0 -1.6938069046 -1.2973379412 0.4312560359 0 -4.5579942035 -0.8244786474 -0.4605233629 0 -4.0711180752 1.4747348408 0.1541654764 0 -5.9125874247 -0.5091892075 -0.5392823256 0 -5.4263685299 1.7790635688 0.0554933953 0 2.7059383864 -2.5135288705 2.6695552329 0 4.5682228213 3.0502820747 0.1871230258 0 -6.3502314157 0.7903699064 -0.2847020014 0 1.8217802206 -2.7482179961 0.707714926 0 3.6040820083 -2.724252656 0.7049929742 0 2.6022395243 2.4217181802 0.8532496595 0 3.9407370775 1.4206299075 1.4746113403 0 -2.2617009734 -2.1556289703 0.7536865701 0 -4.2128772471 -1.8253264878 -0.6905264725 0 -3.3488183726 2.232584532 0.4289770514 0 1.8026327759 -2.0894952653 3.1150769915 0 2.7310373427 -3.5852173686 2.8880539327 0 3.5815849115 -2.0469570098 3.1280748904 0 4.7190991898 3.756403577 1.0090619545 0 5.5322836637 2.6013958307 -0.0645827779 0 4.195456217 3.6018016428 -0.6794044011 0 -6.6227143431 -1.2795674453 -0.8174577115 0 -5.7597009421 2.7915959327 0.2526745313 0 -7.4043994417 1.0327248031 -0.3566919318 Gaussian 16 24-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C12H16N3O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4652,-1.2806,-2.0695;2.4207,-.1752,-.4804;1.0095,.6539,-.2251;2.6996,-.8662,.9319;3.4136,1.0654,-.5128;-2.2639,-.152,.0079;-1.2902,.7535,-.3114;-.3736,-1.1905,.4067;-3.648,.1707,-.1025;-.1975,.0695,-.0498;2.7067,-2.3153,1.1731;3.5798,1.9954,.6198;-1.6938,-1.2973,.4313;-4.558,-.8245,-.4605;-4.0711,1.4747,.1542;-5.9126,-.5092,-.5393;-5.4264,1.7791,.0555;2.7059,-2.5135,2.6696;4.5682,3.0503,.1871;-6.3502,.7904,-.2847;1.8218,-2.7482,.7077;3.6041,-2.7243,.705;2.6022,2.4217,.8532;3.9407,1.4206,1.4746;-2.2617,-2.1556,.7537;-4.2129,-1.8253,-.6905;-3.3488,2.2326,.429;1.8026,-2.0895,3.1151;2.731,-3.5852,2.8881;3.5816,-2.047,3.1281;4.7191,3.7564,1.0091;5.5323,2.6014,-.0646;4.1955,3.6018,-.6794;-6.6227,-1.2796,-.8175;-5.7597,2.7916,.2527;-7.4044,1.0327,-.3567; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Triazophos CONF89 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 32 31 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 12.9400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1846.1539484941 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 -0.0328860536 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.936284 0.000000 3.043558 1.656529 0.000000 3.038926 1.596808 2.550571 0.000000 2.971000 1.589325 2.455948 2.515557 0.000000 5.287135 4.710065 3.379182 5.098995 5.829828 0.000000 4.618674 3.829153 2.303526 4.481933 4.718444 1.367448 0.000000 3.768041 3.102556 2.390349 3.134507 4.503011 2.193383 2.266106 0.000000 6.583774 6.090282 4.684087 6.514305 7.129825 1.425462 2.437680 3.582426 0.000000 3.604453 2.664668 1.352438 3.198782 3.774402 2.079030 1.315445 1.351672 3.452352 0.000000 3.412286 2.719581 3.694814 1.469088 3.843355 5.544817 5.253330 3.367626 6.941874 3.951906 0.000000 4.382619 2.695458 3.019915 3.010132 1.474895 6.255741 5.111408 5.081780 7.489454 4.292479 4.432908 0.000000 4.852976 4.361160 3.397926 4.442769 5.706068 1.347615 2.218208 1.324785 2.501726 2.082927 4.577277 6.220002 0.000000 7.219547 7.008884 5.765245 7.390036 8.192701 2.436100 3.631889 4.288992 1.395218 4.470098 7.593927 8.679998 3.036846 0.000000 7.433704 6.728227 5.160470 7.206039 7.525491 2.435903 2.910347 4.565004 1.394825 4.125671 7.832129 7.682731 3.662346 2.429254 0.000000 8.551236 8.340209 7.026156 8.744192 9.458192 3.706747 4.797139 5.660371 2.404470 5.765125 8.971467 9.885429 4.400140 1.393030 2.794250 0.000000 8.726618 8.104521 6.539522 8.590478 8.886892 3.705726 4.277130 5.871337 2.403045 5.502245 9.173910 9.026417 4.851542 2.792629 1.392500 2.413766 0.000000 4.902766 3.933387 4.614017 2.394432 4.841178 6.112322 5.960623 4.044053 7.433786 4.743088 1.509531 5.029444 5.083981 8.087954 8.256024 9.412386 9.560025 0.000000 5.317155 3.932070 4.310122 4.402889 2.400582 7.547479 6.312296 6.515665 8.711025 5.626128 5.764300 1.508985 7.627216 9.935847 8.781893 11.092560 10.075970 6.370759 0.000000 9.229625 8.826115 7.361250 9.280254 9.770343 4.203781 5.060196 6.334230 2.778392 6.199265 9.685006 10.043685 5.153000 2.418835 2.419776 1.394703 1.395267 10.082539 11.159860 0.000000 3.206394 2.896690 3.619952 2.088705 4.308977 4.891108 4.794319 2.708612 6.252553 3.548363 1.089547 5.059654 3.813245 6.765137 7.270901 8.147926 8.570725 2.164632 6.437124 8.960372 0.000000 3.328552 3.050115 4.359875 2.078924 3.985087 6.444819 6.089532 4.273523 7.850145 4.777743 1.091580 4.720468 5.493509 8.460914 8.766048 9.849961 10.111911 2.170385 5.877330 10.602850 1.782465 0.000000 4.718990 2.925011 2.612448 3.290310 2.088998 5.569360 4.392097 4.701398 6.711619 3.766558 4.748994 1.091722 5.697848 7.970743 6.776371 9.112170 8.093699 5.259884 2.168849 9.170767 5.230539 5.244682 0.000000 4.694159 2.946073 3.474041 2.657958 2.086597 6.566715 5.567568 5.154788 7.850995 4.612417 3.946028 1.091457 6.342241 9.000761 8.120119 10.240506 9.480772 4.293044 2.169592 10.459275 4.738924 4.229149 1.783212 0.000000 5.574907 5.231656 4.421772 5.129182 6.647397 2.137941 3.246741 2.148700 2.840134 3.139698 4.988669 7.167418 1.078484 2.918772 4.100361 4.208504 5.097490 5.336299 8.606414 5.145215 4.126511 5.893481 6.679816 7.195804 0.000000 6.840666 6.838983 5.799687 7.164767 8.157865 2.662040 3.916138 4.043157 2.156124 4.485994 7.182917 8.777275 2.807647 1.083376 3.409399 2.155019 3.875659 7.722291 10.082140 3.402182 6.262899 7.991270 8.177191 9.039108 2.449886 0.000000 7.237936 6.317604 4.681366 6.814572 6.926701 2.653389 2.640722 4.535450 2.150228 3.852132 7.609673 6.935296 3.898643 3.405723 1.082393 3.876566 2.159024 8.012856 7.962830 3.405554 7.184788 8.543374 5.969160 7.408795 4.532513 4.297270 0.000000 5.289003 4.119981 4.394509 2.658455 5.070514 5.472207 5.421178 3.588802 6.720864 4.321831 2.154002 5.105958 4.478337 7.405590 7.481422 8.681954 8.751300 1.092820 6.529833 9.290926 2.495932 3.075165 5.109431 4.425336 4.700994 7.123115 7.241060 0.000000 5.473540 4.803247 5.533992 3.349732 5.801731 6.710563 6.725454 4.640088 7.983834 5.528497 2.134075 6.083449 5.554232 8.483197 8.907670 9.793918 10.165736 1.094024 7.395954 10.567951 2.506231 2.503842 6.343524 5.340384 5.614863 8.007584 8.766899 1.775010 0.000000 5.371119 4.227575 5.015341 2.644902 4.792816 6.891731 6.588411 4.876759 8.223184 5.372128 2.158552 4.757292 5.971978 8.979156 8.933662 10.293374 10.257798 1.093017 5.966951 10.878348 3.073568 2.516061 5.109110 3.858379 6.308210 8.682423 8.580798 1.779508 1.774059 0.000000 6.318994 4.791524 4.990981 5.045102 3.355871 8.064735 6.846374 7.125321 9.170658 6.235975 6.398638 2.133240 8.185324 10.450293 9.121665 11.559646 10.380254 6.791326 1.094054 11.532617 7.127087 6.582904 2.507341 2.505678 9.151443 10.668857 8.231028 6.864081 7.834692 6.281970 0.000000 5.338272 4.190975 4.926876 4.587099 2.655006 8.268419 7.072643 7.034186 9.496684 6.264277 5.804294 2.155896 8.225714 10.663353 9.671739 11.869547 10.990119 6.451836 1.092826 12.021748 6.556115 5.716007 3.075688 2.509252 9.167609 10.721746 8.902449 6.784172 7.405351 5.967032 1.774267 0.000000 5.363252 4.177926 4.364285 4.979657 2.659387 7.502434 6.192003 6.709834 8.580499 5.672005 6.376566 2.155834 7.740708 9.811359 8.576450 10.912948 9.820487 7.129619 1.092702 10.921148 6.919623 6.502710 2.505986 3.076065 8.769073 10.007693 7.747215 7.246693 8.156257 6.839752 1.774548 1.779305 0.000000 9.173732 9.116851 7.895565 9.493991 10.311104 4.577336 5.729307 6.368538 3.385771 6.610040 9.595511 10.811209 5.084656 2.144196 3.878257 1.084041 3.398310 10.035222 12.041339 2.154696 8.705893 10.439939 10.079214 11.141416 4.717459 2.474122 4.960565 9.333128 10.321798 10.967399 12.543282 12.781732 11.869273 0.000000 9.467005 8.732624 7.114800 9.241215 9.365609 4.576589 4.944481 6.700109 3.384503 6.199944 9.930186 9.380559 5.769122 3.876693 2.143628 3.397904 1.084072 10.278750 10.331371 2.154624 9.400822 10.877022 8.391636 9.872749 6.079642 4.959664 2.481115 9.444961 10.940823 10.905922 10.550271 11.298042 10.031468 4.297016 0.000000 10.280751 9.899872 8.423464 10.361295 10.819150 5.287838 6.120699 7.413379 3.862453 7.277453 10.760340 11.069452 6.217791 3.400295 3.401046 2.153216 2.153956 11.133419 12.153598 1.084061 10.027506 11.680270 10.174777 11.498533 6.151901 4.297175 4.301706 10.323317 11.600898 11.929790 12.500517 13.034716 11.885325 2.483955 2.483946 0.000000 C12H16N3O3PS 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 0 297.1854609999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;6;7;8;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nS0P0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4239,-.7335,2.3239;-2.4015,.0621,.5587;-.9723,.7703,.1114;-2.7597,-.8615,-.6937;-3.347,1.3289,.3949;2.2584,-.2028,-.0737;1.3311,.7862,.1052;.3179,-1.2152,-.2156;3.6565,.0755,-.068;.2052,.1131,.0079;-2.8283,-2.3287,-.6653;-3.5236,2.0439,-.883;1.6315,-1.3807,-.262;4.5433,-.8758,.4371;4.116,1.2921,-.5723;5.9104,-.6093,.4139;5.4841,1.5514,-.5739;-2.8928,-2.7952,-2.0995;-4.4558,3.2009,-.6196;6.3843,.6026,-.0879;-1.9421,-2.707,-.1568;-3.7209,-2.6073,-.1021;-2.5411,2.3789,-1.2213;-3.9379,1.3394,-1.6063;2.1552,-2.3066,-.4397;4.1716,-1.8027,.8572;3.4113,2.0174,-.9581;-1.9929,-2.4979,-2.6434;-2.9649,-3.8867,-2.1172;-3.7683,-2.3829,-2.6077;-4.613,3.7517,-1.5517;-5.4249,2.8465,-.2596;-4.0301,3.8843,.1191;6.6026,-1.3458,.8058;5.8457,2.4962,-.9635;7.4485,.8091,-.0949; 0.5415293 0.1300289 0.1201256 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= 1.39D-06 NBF= 940 NBsUse= 940 1.00D-06 EigRej= -1.00D+00 NBFU= 940 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= 1016 1016 1016 1016 1016 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1596.79101746998 -1596.88349987652 -0.092482406541 -1596.88122478862 0.002275087898 -1596.88572059229 -0.004495803671 -1596.88576614325 -0.000045550956 -1596.88577670703 -0.000010563785 -1596.88577840299 -0.000001695960 -1596.88577847063 -0.000000067637 -1596.88577848908 -0.000000018452 -1596.88577848980 -0.000000000720 -1596.88577848973 0.000000000070 -1596.88577848990 -0.000000000170 -1596.88577849 12 1.591807371453e+03 -7.452119711732e+03 2.417308018530e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322355436 LenY= 11321230776 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. PT9860S 2024-09-24T14:00:53.000 -88.81401 -77.20069 -19.18452 -19.16268 -19.16137 -14.41912 -14.34964 -14.32405 -10.29666 -10.25340 -10.23448 -10.23089 -10.22864 -10.18809 -10.18590 -10.18414 -10.18356 -10.18083 -10.16037 -10.15990 -7.90151 -6.67648 -5.86510 -5.85877 -5.85850 -4.83961 -4.83880 -4.83686 -1.12422 -1.09267 -1.05878 -1.03952 -0.92981 -0.87978 -0.84602 -0.78780 -0.76354 -0.76247 -0.75602 -0.72846 -0.67245 -0.66858 -0.63657 -0.63092 -0.61848 -0.60658 -0.57748 -0.55963 -0.53767 -0.52881 -0.50717 -0.50018 -0.49428 -0.48182 -0.47623 -0.46922 -0.45714 -0.44689 -0.43463 -0.42733 -0.42305 -0.41233 -0.40071 -0.38928 -0.38717 -0.38149 -0.37677 -0.37491 -0.37288 -0.36457 -0.35716 -0.35163 -0.34519 -0.33094 -0.32167 -0.31343 -0.30763 -0.28632 -0.26992 -0.25897 -0.25708 -0.24520 -0.04477 -0.02725 -0.00264 0.00346 0.00803 0.01314 0.01687 0.02277 0.02607 0.02784 0.02873 0.03498 0.03965 0.04134 0.04328 0.04565 0.04691 0.05367 0.05543 0.05815 0.06105 0.06710 0.06901 0.07282 0.07544 0.07724 0.08057 0.08433 0.08648 0.09046 0.09501 0.09763 0.10136 0.10551 0.11038 0.11097 0.11552 0.11938 0.12375 0.12911 0.13037 0.13249 0.13399 0.13813 0.14006 0.14570 0.14720 0.14830 0.15327 0.15862 0.16038 0.16484 0.16867 0.17195 0.17232 0.17378 0.17953 0.18137 0.18615 0.18823 0.19119 0.19364 0.19496 0.20087 0.20310 0.20420 0.20600 0.20677 0.21126 0.21660 0.21671 0.21920 0.21996 0.22113 0.22469 0.22986 0.23405 0.23499 0.23893 0.24070 0.24374 0.24743 0.24947 0.25026 0.25604 0.25745 0.26070 0.26578 0.26726 0.27119 0.27549 0.27869 0.28034 0.28555 0.28964 0.29519 0.29732 0.30213 0.30342 0.30687 0.31059 0.31152 0.31508 0.31899 0.32357 0.32572 0.32926 0.33339 0.33486 0.33942 0.34542 0.34781 0.35237 0.35533 0.35736 0.36176 0.36596 0.36781 0.37069 0.37947 0.37956 0.38586 0.39323 0.39474 0.39729 0.40761 0.41000 0.41334 0.41790 0.42162 0.42218 0.42763 0.43176 0.43556 0.44153 0.44473 0.44921 0.45222 0.45830 0.46022 0.46613 0.47745 0.47813 0.48218 0.48357 0.48867 0.49214 0.49661 0.50602 0.50632 0.51251 0.51723 0.52369 0.52582 0.52691 0.53115 0.53991 0.54455 0.54831 0.55205 0.55563 0.56002 0.56359 0.56654 0.57054 0.57168 0.57560 0.57784 0.58386 0.58826 0.59088 0.59230 0.59733 0.59953 0.60766 0.61154 0.61210 0.61684 0.62208 0.62615 0.62930 0.63129 0.63793 0.64215 0.64828 0.65142 0.65562 0.65781 0.66399 0.66930 0.67544 0.68025 0.68561 0.68828 0.69451 0.69593 0.70506 0.71262 0.71542 0.72039 0.72313 0.72494 0.72932 0.73009 0.73591 0.73786 0.74731 0.75339 0.75818 0.76413 0.76811 0.77119 0.78043 0.78212 0.78726 0.79833 0.80172 0.80821 0.80897 0.81616 0.82187 0.82278 0.82891 0.83340 0.84364 0.85188 0.85336 0.85833 0.86812 0.87056 0.88187 0.89367 0.89762 0.90033 0.90901 0.91486 0.91995 0.92377 0.92730 0.93309 0.93530 0.94779 0.95321 0.96068 0.96703 0.96999 0.97663 0.98394 0.98658 0.99696 1.00133 1.01289 1.01694 1.02075 1.02288 1.03043 1.03953 1.04855 1.05663 1.05737 1.06901 1.07525 1.07891 1.08541 1.08900 1.08992 1.09883 1.09917 1.10297 1.10561 1.11118 1.11786 1.12143 1.12978 1.13018 1.13399 1.13719 1.14276 1.14645 1.14787 1.15555 1.15756 1.16013 1.16473 1.16665 1.18072 1.18286 1.18777 1.18926 1.19148 1.19661 1.20080 1.20671 1.21053 1.21697 1.21919 1.22613 1.23072 1.23401 1.24233 1.24555 1.25954 1.26272 1.26352 1.26806 1.27514 1.27781 1.28057 1.28359 1.29416 1.29427 1.30208 1.30294 1.30658 1.30917 1.31756 1.32209 1.32758 1.33704 1.33924 1.34058 1.34792 1.35511 1.35707 1.36383 1.36825 1.37273 1.37816 1.38285 1.39122 1.39717 1.40064 1.40238 1.41033 1.41178 1.42185 1.42530 1.43350 1.43650 1.44384 1.44999 1.45755 1.46442 1.47313 1.47954 1.48600 1.49113 1.49663 1.50353 1.51247 1.51375 1.53019 1.53261 1.53858 1.54140 1.54593 1.55426 1.56420 1.57662 1.58908 1.59760 1.60652 1.62092 1.63128 1.64924 1.65494 1.65806 1.66976 1.68174 1.68409 1.69576 1.70757 1.71220 1.71912 1.72996 1.73932 1.74113 1.74344 1.75754 1.77505 1.78880 1.79336 1.80513 1.80754 1.82048 1.82468 1.82983 1.84320 1.86128 1.86997 1.88275 1.88578 1.89083 1.89733 1.92090 1.92816 1.93607 1.94934 1.96307 1.96828 1.97893 1.98535 1.98869 2.00267 2.00896 2.01381 2.02501 2.03355 2.03938 2.04131 2.04870 2.06030 2.07409 2.08397 2.09490 2.10903 2.12300 2.12630 2.13738 2.14525 2.14692 2.15220 2.15923 2.17752 2.18047 2.19227 2.19313 2.19968 2.21016 2.21803 2.23287 2.24279 2.25231 2.26346 2.28182 2.29886 2.31383 2.32134 2.32895 2.34032 2.35083 2.35716 2.36830 2.37368 2.39254 2.42576 2.44441 2.44970 2.45885 2.46589 2.47760 2.48325 2.49739 2.50703 2.52419 2.53224 2.55057 2.57212 2.57594 2.62350 2.62770 2.65153 2.66103 2.67494 2.68404 2.69082 2.69463 2.72709 2.73529 2.74398 2.77363 2.78604 2.79083 2.79437 2.80033 2.80510 2.81229 2.81716 2.83321 2.84721 2.85230 2.86309 2.87325 2.87994 2.88328 2.88730 2.89995 2.90737 2.91634 2.92455 2.92895 2.94050 2.95362 2.95613 2.95718 2.97431 2.98504 2.98826 3.00472 3.01247 3.01968 3.03498 3.04278 3.04957 3.05659 3.06256 3.06953 3.07991 3.08755 3.10390 3.11267 3.11885 3.12939 3.15334 3.17300 3.18126 3.20088 3.20875 3.21828 3.22455 3.22901 3.23329 3.23732 3.24699 3.25243 3.25653 3.25857 3.28040 3.28301 3.29142 3.30089 3.31446 3.32446 3.33086 3.33453 3.34672 3.35415 3.35958 3.36374 3.36522 3.37409 3.39057 3.39662 3.40470 3.41131 3.43643 3.44477 3.45990 3.49551 3.50567 3.51320 3.52865 3.53554 3.54463 3.55861 3.56415 3.57574 3.58355 3.58730 3.60014 3.61096 3.61937 3.62765 3.63870 3.64813 3.65433 3.66349 3.67517 3.68553 3.69348 3.70709 3.72522 3.73863 3.74938 3.76315 3.76506 3.78732 3.80083 3.81051 3.81471 3.83111 3.84262 3.85120 3.86004 3.86837 3.87951 3.89825 3.90348 3.92393 3.94005 3.94881 3.95556 3.99358 4.00047 4.03250 4.04862 4.06017 4.08560 4.09173 4.10108 4.12545 4.14274 4.15034 4.15808 4.16482 4.18232 4.19155 4.19828 4.21390 4.22744 4.23055 4.24998 4.26073 4.26690 4.28463 4.29374 4.29751 4.30434 4.31270 4.31486 4.31853 4.32381 4.32646 4.32903 4.33567 4.34021 4.35581 4.37085 4.37948 4.38185 4.38671 4.39019 4.39661 4.41262 4.42069 4.43801 4.44398 4.45533 4.47227 4.48467 4.49262 4.50066 4.51771 4.53310 4.53973 4.54297 4.54577 4.55405 4.56259 4.57075 4.58536 4.61679 4.62106 4.63289 4.63995 4.67279 4.67811 4.68318 4.69097 4.71296 4.71804 4.72027 4.73148 4.73738 4.76611 4.79911 4.81848 4.83279 4.84515 4.85958 4.87332 4.88218 4.90455 4.92537 4.95472 4.97961 4.99438 5.00735 5.07331 5.11043 5.12443 5.14446 5.15074 5.15824 5.17786 5.18763 5.21448 5.24488 5.24738 5.26045 5.28314 5.30602 5.32646 5.32715 5.34646 5.35582 5.37760 5.39692 5.42879 5.44122 5.45483 5.47500 5.48070 5.50376 5.54422 5.56248 5.58260 5.59043 5.60030 5.66597 5.72182 5.74580 5.75012 5.75343 5.76920 5.79025 5.83821 5.85215 5.85426 5.88569 5.89611 5.91529 5.92873 5.94544 5.95455 5.96822 5.99523 6.02125 6.14668 6.20887 6.24604 6.27030 6.31023 6.34258 6.39356 6.50832 6.64883 6.66527 6.71464 6.91389 7.07976 7.08182 7.13974 7.14509 7.16566 7.20177 7.20378 7.21199 7.21739 7.22022 7.25954 7.29765 7.31075 7.33521 7.34028 7.34321 7.38189 7.41970 7.42457 7.42915 7.43304 7.43772 7.44049 7.44719 7.46174 7.47829 7.55471 7.57564 7.61446 7.63883 7.65630 7.74813 7.75463 7.85454 7.87641 7.88444 7.89810 7.92542 7.94852 7.95742 7.96230 7.97407 7.98911 8.02269 8.04215 8.14048 8.16467 8.20047 8.21429 8.21872 8.23752 8.25003 8.27122 8.28009 8.28481 8.29678 8.38000 8.40049 8.45362 8.46724 8.62703 9.37974 10.18230 10.45902 10.50170 10.53700 10.57333 10.60908 10.66733 10.70775 10.76679 10.97910 11.00953 11.12379 11.35452 11.51225 12.28376 14.24543 14.25425 14.32720 14.37651 14.40023 14.41252 14.42236 14.45246 14.46375 14.48551 14.52128 14.55078 14.74411 14.80112 14.83928 14.88659 14.91595 15.06235 17.50228 17.54000 17.83388 23.96791 24.22295 24.24544 24.51479 24.51784 24.95290 24.98042 24.99959 25.19975 25.38402 25.40428 25.80097 36.16782 36.25222 36.34362 50.17332 50.18974 50.24402 164.35806 189.39601 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 N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.765431 1.187959 -0.684833 -0.586094 -0.507321 -0.376676 -0.759688 -0.921588 0.260109 1.298003 0.172747 0.079709 0.535190 -0.036862 0.098120 -0.144059 -0.259810 -0.570024 -0.512670 -0.272507 0.200970 0.175469 0.203176 0.197812 0.227479 0.160121 0.166589 0.168753 0.161160 0.157372 0.161357 0.159334 0.159200 0.156104 0.155729 0.155102 -0.00000 4.1303 -1.7237 -5.8950 7.4015 -99.7999 -116.8386 -141.3124 -7.0198 15.4079 -3.5266 19.5171 2.4784 -21.9954 -7.0198 15.4079 -3.5266 107.4877 -5.8414 -28.4219 -21.4930 7.9517 -50.0719 -8.3875 4.4482 -25.7100 -14.6880 -8242.7543 -1753.9267 -1027.8376 -27.5104 242.4131 -30.1869 -4.2458 80.4782 1.3084 -1648.8257 -1874.2247 -466.3511 -117.4041 46.7321 -23.9383 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FRESNEDILLAS ALCAMI 2024-09-24T00:00:00.000 0 Single Point TriazophosCONF89 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1596.8857785 RMSD=2.372e-09 Dipole=-1.7249161,-0.1832952,2.338944 Quadrupole=14.1682778,1.6725429,-15.8408207,6.808038,11.4701452,-0.9360953 PG=C01 [X(C12H16N3O3P1S1)] 0 2.4651694491 -1.2806240603 -2.0695468651 0 2.420723965 -0.1752083079 -0.4804356049 0 1.0095114516 0.653864683 -0.2250794282 0 2.6995664324 -0.8662129998 0.9318518094 0 3.4135750555 1.0654174616 -0.5128015994 0 -2.263897063 -0.1519766311 0.0079237665 0 -1.290239306 0.7535410152 -0.3113585596 0 -0.373564362 -1.190524363 0.406661346 0 -3.6479712038 0.1706565367 -0.1024754655 0 -0.1975039506 0.0695037073 -0.0497923428 0 2.7067403218 -2.3153408199 1.1730909076 0 3.5797924301 1.9953843726 0.6198276785 0 -1.6938069046 -1.2973379412 0.4312560359 0 -4.5579942035 -0.8244786474 -0.4605233629 0 -4.0711180752 1.4747348408 0.1541654764 0 -5.9125874247 -0.5091892075 -0.5392823256 0 -5.4263685299 1.7790635688 0.0554933953 0 2.7059383864 -2.5135288705 2.6695552329 0 4.5682228213 3.0502820747 0.1871230258 0 -6.3502314157 0.7903699064 -0.2847020014 0 1.8217802206 -2.7482179961 0.707714926 0 3.6040820083 -2.724252656 0.7049929742 0 2.6022395243 2.4217181802 0.8532496595 0 3.9407370775 1.4206299075 1.4746113403 0 -2.2617009734 -2.1556289703 0.7536865701 0 -4.2128772471 -1.8253264878 -0.6905264725 0 -3.3488183726 2.232584532 0.4289770514 0 1.8026327759 -2.0894952653 3.1150769915 0 2.7310373427 -3.5852173686 2.8880539327 0 3.5815849115 -2.0469570098 3.1280748904 0 4.7190991898 3.756403577 1.0090619545 0 5.5322836637 2.6013958307 -0.0645827779 0 4.195456217 3.6018016428 -0.6794044011 0 -6.6227143431 -1.2795674453 -0.8174577115 0 -5.7597009421 2.7915959327 0.2526745313 0 -7.4043994417 1.0327248031 -0.3566919318