Gaussian 16 GINC-GARGANTA ALCAMI Optimization Tebupirimfos CONF368 gas EM64L-G16RevC.01 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 85 85 594 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C13H23N2O3PS)] C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 295.1894609999998 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6885,.5223,1.9557;1.8608,.3546,.0548;3.0762,1.0821,-.6552;.6301,.9846,-.8074;1.9649,-1.1141,-.5457;-2.4798,-.8124,-1.1555;-2.7031,.7807,.5595;-4.6318,-.5756,-.0038;-5.4985,.6386,-.3646;-4.8456,-.9276,1.4725;-5.027,-1.7648,-.8748;-3.1795,-.1915,-.2162;3.4859,2.4177,-.2774;-.6518,.5666,-.5822;-1.2227,-.4382,-1.3385;-1.4517,1.1557,.3857;4.78,2.3152,.5011;3.6069,3.2274,-1.5503;2.145,-2.2886,.2608;.8174,-2.9133,.6168;-6.5537,.4064,-.2098;-5.3719,.9207,-1.4114;-5.2476,1.501,.2524;-5.894,-1.1735,1.6499;-4.2497,-1.7939,1.7652;-4.5763,-.097,2.1229;-4.9117,-1.5496,-1.9362;-6.0728,-2.0187,-.6934;-4.4253,-2.6462,-.6535;2.7201,2.8629,.3658;-.6548,-.9437,-2.1132;-1.0655,1.9458,1.021;5.5608,1.8441,-.0968;5.125,3.3092,.7859;4.6391,1.735,1.4124;4.3649,2.8086,-2.2125;3.8956,4.2509,-1.3127;2.6602,3.2599,-2.088;2.7507,-2.9624,-.3442;2.7087,-2.0437,1.1627;.227,-2.2492,1.247;.2378,-3.1591,-.2722;.9863,-3.8366,1.1719; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6488669/Gau-2226734.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6488669/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Tebupirimfos CONF368 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.9161 1.5844 1.6294 1.5901 1.4472 1.367 1.4361 1.3256 1.3243 1.332 1.318 1.5349 1.5327 1.5261 1.5171 1.0914 1.0915 1.0896 1.0913 1.0914 1.0888 1.0892 1.0914 1.0899 1.5137 1.5134 1.0947 1.3812 1.387 1.0854 1.0848 1.0905 1.09 1.0895 1.0902 1.0897 1.0891 1.5098 1.0894 1.0915 1.0894 1.0893 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.2498 115.0375 117.4755 99.4804 101.8118 101.9333 121.5989 120.1907 123.4755 117.8226 118.0683 109.2281 109.6387 107.9 109.5503 109.0606 111.4216 110.1362 111.3658 111.283 107.6484 108.1067 108.1649 110.0173 111.376 111.4474 107.5844 108.2016 108.0743 112.0123 109.5472 111.7965 108.0207 107.4121 107.8883 124.452 119.0769 116.4616 108.2884 107.2664 109.3066 113.6101 108.868 109.4218 121.3227 121.7271 116.923 121.4802 117.6267 120.8907 121.2493 117.9085 120.8414 111.0605 110.0767 110.837 108.0929 108.7344 107.9402 111.1543 109.892 111.2065 108.0018 108.4233 108.0513 111.1312 105.2897 110.1989 111.3424 110.6189 108.0944 111.1428 111.6389 109.5173 108.7453 107.7964 107.8691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 -41.4571 83.7696 -171.8066 -56.3634 176.2173 71.8932 -10.0281 120.7992 -136.7157 106.5058 -130.5072 -11.9621 -94.5993 87.3553 92.7038 -146.6223 -30.2848 -0.2219 178.6195 -0.1267 -179.5679 0.0299 -178.8391 0.508 -179.8217 -60.7099 179.9373 59.1633 59.3402 -60.0126 179.2134 -179.1416 61.5056 -59.2685 60.3568 179.5583 -59.6629 -59.7477 59.4539 -179.7674 178.0611 -62.7374 58.0414 58.8564 -60.9869 179.4733 178.7097 58.8664 -60.6734 -60.521 179.6358 60.0959 -115.0914 63.8414 126.3697 -54.6975 5.3138 -175.7533 59.337 179.0106 -61.6482 -59.7162 59.9574 179.2986 178.0832 -62.2432 57.098 -61.6198 178.8805 59.2859 58.0163 -61.4835 178.9219 179.9097 60.4099 -59.1847 -177.5149 1.9081 0.6205 -179.9564 177.3102 -2.3505 -0.8171 179.5222 -64.7043 56.9032 176.2997 178.2602 -60.1322 59.2642 58.0424 179.6499 -60.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 614 A 594 A 932 614 2012.5023182578 43 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= 594 RedAO= T EigKep= 3.99D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 Berny optimization. local minimum Step number 29 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00183 0.00246 0.00307 0.00337 0.00425 0.00452 0.00569 0.00579 0.00595 0.01046 0.01375 0.02082 0.02283 0.02324 0.02377 0.02431 0.02612 0.02648 0.03004 0.04070 0.04957 0.05068 0.05342 0.05415 0.05499 0.05501 0.05518 0.05581 0.05628 0.05641 0.05662 0.05708 0.05730 0.05753 0.05780 0.05844 0.05863 0.05903 0.07995 0.11486 0.12320 0.13806 0.14234 0.14549 0.14739 0.15106 0.15693 0.15767 0.15892 0.15972 0.15995 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16005 0.16006 0.16010 0.16013 0.16019 0.16043 0.16064 0.16291 0.16355 0.17419 0.19459 0.19955 0.20790 0.21877 0.22461 0.23146 0.23276 0.24087 0.24900 0.25158 0.25637 0.26545 0.28574 0.29092 0.29625 0.30004 0.31266 0.31419 0.31742 0.34253 0.34503 0.34644 0.34651 0.34658 0.34663 0.34674 0.34718 0.34759 0.34782 0.34813 0.34817 0.34837 0.34842 0.34885 0.34889 0.34905 0.34934 0.34978 0.35031 0.35233 0.35389 0.35544 0.36069 0.38283 0.42194 0.44583 0.47077 0.47614 0.51797 0.53227 0.56751 0.57463 0.58198 0.60394 0.62482 -2.81910126e-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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.66611 3.00647 3.11198 3.02041 2.78388 2.61636 2.75771 2.52995 2.52169 2.54097 2.51244 2.91912 2.91997 2.90204 2.88861 2.06712 2.06757 2.06208 2.06711 2.06773 2.06227 2.06318 2.06705 2.06319 2.86726 2.87247 2.06802 2.61925 2.62922 2.05163 2.05096 2.06532 2.06585 2.06228 2.06518 2.06633 2.06136 2.86500 2.06017 2.06319 2.06321 2.06331 2.06707 2.06352 2.00568 2.05231 1.74367 1.77646 1.77268 2.13747 2.09859 2.17620 2.05022 2.05570 1.90905 1.91217 1.89480 1.91206 1.88996 1.94537 1.91662 1.93577 1.93619 1.88515 1.89662 1.89226 1.91700 1.93580 1.93610 1.88508 1.89662 1.89200 1.94507 1.90827 1.94541 1.89395 1.87600 1.89366 2.17562 2.07586 2.03170 1.85274 1.88675 1.88006 1.99274 1.91671 1.92979 2.10568 2.12649 2.05068 2.12001 2.06375 2.09941 2.11406 2.06631 2.10279 1.92436 1.91846 1.92921 1.89530 1.89860 1.89727 1.92335 1.91672 1.93158 1.89571 1.89648 1.89938 1.92998 1.81704 1.90493 1.95586 1.94720 1.90398 1.92999 1.93581 1.91199 1.89996 1.89102 1.89414 -0.89870 1.28981 3.10746 -1.11758 2.93800 1.11727 -0.10339 2.18055 -2.30791 2.38776 -1.75031 0.33544 -1.64163 1.52905 1.57308 -2.60636 -0.57526 0.01143 -3.12643 -0.00063 3.13494 -0.01247 3.12548 0.00265 -3.13120 -1.05730 -3.13962 1.03955 1.03880 -1.04351 3.13565 -3.11627 1.08460 -1.01942 1.05721 3.13970 -1.03983 -1.03896 1.04353 -3.13600 3.11920 -1.08149 1.02217 1.04975 -1.04395 -3.13750 -3.13917 1.05032 -1.04324 -1.04777 -3.14147 1.04816 -2.12008 1.02494 2.09205 -1.04611 -0.01236 3.13266 1.04444 3.13335 -1.05544 -1.03229 1.05662 -3.13217 3.07219 -1.12208 0.97232 -1.05820 3.13731 1.03989 0.99917 -1.08851 3.09727 -3.11228 1.08323 -1.01419 -3.12180 0.02593 -0.00807 3.13967 3.12039 -0.02912 0.00700 3.14069 -1.12467 0.98495 3.07548 3.13975 -1.03381 1.05672 0.99894 3.10856 -1.08409 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 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0.00001 -0.00001 0.00001 -0.00000 0.00011 0.00012 0.00012 0.00011 0.00012 0.00012 0.00013 0.00014 0.00014 3.66609 3.00646 3.11202 3.02043 2.78391 2.61632 2.75770 2.52995 2.52170 2.54098 2.51243 2.91913 2.91997 2.90205 2.88860 2.06712 2.06757 2.06208 2.06711 2.06773 2.06227 2.06317 2.06704 2.06319 2.86726 2.87247 2.06802 2.61925 2.62923 2.05163 2.05097 2.06532 2.06585 2.06228 2.06518 2.06633 2.06136 2.86501 2.06017 2.06319 2.06321 2.06331 2.06707 2.06355 2.00565 2.05232 1.74366 1.77643 1.77271 2.13745 2.09859 2.17619 2.05022 2.05569 1.90905 1.91217 1.89478 1.91206 1.88997 1.94537 1.91662 1.93576 1.93619 1.88516 1.89662 1.89226 1.91699 1.93579 1.93610 1.88509 1.89663 1.89200 1.94507 1.90827 1.94540 1.89396 1.87600 1.89366 2.17563 2.07586 2.03169 1.85275 1.88671 1.88006 1.99276 1.91672 1.92981 2.10572 2.12645 2.05067 2.12001 2.06375 2.09941 2.11407 2.06631 2.10277 1.92436 1.91846 1.92920 1.89531 1.89860 1.89727 1.92334 1.91673 1.93157 1.89572 1.89648 1.89939 1.93003 1.81703 1.90492 1.95584 1.94719 1.90397 1.92999 1.93582 1.91197 1.89996 1.89101 1.89415 -0.89859 1.28988 3.10756 -1.11779 2.93780 1.11708 -0.10318 2.18078 -2.30770 2.38734 -1.75072 0.33501 -1.64140 1.52928 1.57284 -2.60660 -0.57552 0.01145 -3.12650 -0.00064 3.13492 -0.01249 3.12555 0.00265 -3.13118 -1.05729 -3.13961 1.03955 1.03882 -1.04350 3.13566 -3.11627 1.08460 -1.01943 1.05722 3.13970 -1.03982 -1.03895 1.04353 -3.13600 3.11920 -1.08150 1.02216 1.04973 -1.04398 -3.13753 -3.13919 1.05029 -1.04326 -1.04777 -3.14148 1.04816 -2.11991 1.02503 2.09222 -1.04602 -0.01220 3.13274 1.04441 3.13333 -1.05546 -1.03229 1.05663 -3.13216 3.07216 -1.12211 0.97229 -1.05819 3.13731 1.03989 0.99918 -1.08850 3.09726 -3.11225 1.08326 -1.01416 -3.12181 0.02594 -0.00808 3.13967 3.12039 -0.02912 0.00701 3.14068 -1.12456 0.98507 3.07560 3.13986 -1.03369 1.05684 0.99907 3.10870 -1.08395 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000925 0.000262 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.382902e-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 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3388 1.3344 1.3446 1.3295 1.5447 1.5452 1.5357 1.5286 1.0939 1.0941 1.0912 1.0939 1.0942 1.0913 1.0918 1.0938 1.0918 1.5173 1.52 1.0943 1.386 1.3913 1.0857 1.0853 1.0929 1.0932 1.0913 1.0928 1.0935 1.0908 1.5161 1.0902 1.0918 1.0918 1.0919 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.231 114.9171 117.5887 99.905 101.7837 101.5668 122.4682 120.2403 124.6873 117.469 117.7832 109.3803 109.559 108.5642 109.5528 108.2865 111.4616 109.814 110.9112 110.9356 108.0114 108.6683 108.4184 109.8359 110.913 110.9302 108.0073 108.6683 108.4037 111.4442 109.3359 111.4636 108.5152 107.4869 108.4988 124.6539 118.938 116.4078 106.1542 108.1029 107.7196 114.1755 109.8196 110.569 120.6463 121.8387 117.495 121.4675 118.2444 120.2872 121.1265 118.3908 120.4812 110.2579 109.9197 110.5358 108.5929 108.782 108.7053 110.1997 109.8201 110.6716 108.6162 108.6601 108.8264 110.5798 104.109 109.1446 112.0626 111.5661 109.0898 110.5801 110.914 109.5492 108.8597 108.3473 108.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 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8.525961 6.822508 5.908353 4.235920 6.223568 5.975465 7.135610 5.735518 6.391005 7.469544 6.371997 0.000000 2.927698 2.820067 3.720674 4.193222 2.089653 5.713026 5.989977 7.370820 8.598413 7.275020 7.871744 6.173562 4.969245 4.557302 4.883404 5.208313 5.444276 6.099362 1.091792 2.169658 9.467946 8.908359 8.541525 8.274128 6.572357 7.184555 8.192927 8.808232 7.247195 5.005222 4.821812 5.399215 5.669018 6.449089 4.928771 6.333969 7.022352 6.073039 1.777383 0.000000 3.244570 3.284689 4.784505 3.777269 2.743723 3.794460 3.941216 5.003805 6.299579 4.785866 5.582335 3.991429 5.952674 3.321983 3.437068 3.601032 6.921883 6.734202 2.157383 1.091806 7.090147 6.746598 6.298048 5.775048 4.078001 4.756048 6.066815 6.455042 5.012905 5.774095 3.804688 4.067097 7.272834 7.840174 6.641099 7.115167 7.656781 6.294992 3.076407 2.499575 0.000000 4.574076 3.863945 5.107558 4.102795 2.686363 3.365723 4.547968 5.021266 6.440292 5.127796 5.114731 4.084141 6.462973 3.609661 3.061817 4.329040 7.410197 7.026946 2.161598 1.091856 7.195021 6.714398 6.718635 6.038280 4.352644 5.451319 5.424995 6.032931 4.344293 6.563963 2.995739 5.085304 7.514306 8.411671 7.262158 7.155700 8.057087 6.567529 2.523417 3.076402 1.776199 0.000000 4.548736 4.452856 5.709869 5.182589 3.387589 4.904113 5.542659 6.112493 7.557104 5.790395 6.338816 5.319847 7.033994 4.851387 4.640770 5.312056 7.766367 7.903006 2.145899 1.093847 8.231806 8.014590 7.714084 6.632231 4.862091 5.962719 6.850085 7.123722 5.522796 7.015755 4.689916 5.833364 7.952549 8.771468 7.369081 8.114025 8.887806 7.593706 2.512091 2.515649 1.772116 1.774152 0.000000 C13H23N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9546,.8216,1.9491;-2.006,.3778,.0612;-3.3796,-.1388,-.5533;-1.0125,-.8561,-.3887;-1.5916,1.5185,-.9789;2.4502,-.1791,-1.2556;2.3531,-.9396,.9938;4.5362,-.3662,.0569;5.1192,-1.7468,.4314;4.8271,.6388,1.194;5.1832,.1291,-1.2448;3.0205,-.501,-.088;-4.1465,-1.2457,.044;.3606,-.7241,-.2709;1.1234,-.2908,-1.3441;1.0311,-1.0492,.904;-5.6004,-.8121,.0217;-3.8601,-2.5051,-.7574;-1.2967,2.902,-.6203;.1791,3.0709,-.3171;6.202,-1.6681,.5656;4.9287,-2.4787,-.3593;4.6785,-2.1178,1.3581;5.9074,.7374,1.3349;4.4257,1.6278,.9533;4.3815,.3051,2.1326;4.9942,-.5587,-2.0714;6.2646,.2128,-1.1028;4.7955,1.1071,-1.5367;-3.8103,-1.3636,1.0787;.6471,-.027,-2.2833;.4815,-1.3929,1.7745;-5.9235,-.6241,-1.0053;-6.23,-1.5983,.4467;-5.737,.0997,.6055;-4.1709,-2.3702,-1.7964;-4.4137,-3.3478,-.3341;-2.7948,-2.7391,-.7394;-1.603,3.4745,-1.496;-1.9169,3.1914,.2304;.459,2.4898,.5638;.7902,2.7474,-1.1621;.3933,4.1247,-.1167; 0.5786436 0.1462911 0.1355497 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= 612 612 612 612 612 MxSgAt= 43 MxSgA2= 43. 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= 594 RedAO= T EigKep= 4.14D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 610 610 611 611 MxSgAt= 43 MxSgA2= 43. 1 -8.28077418e-01 1.45286730e-01 -3.07660533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000994299 0.001290830 0.013917730 0.003439200 0.000705810 -0.004439490 0.001473818 -0.006137468 -0.003478190 0.006213220 0.005200892 -0.005147567 -0.001728158 0.002136154 -0.006332652 -0.003353054 -0.009014388 -0.007475640 -0.005795225 0.006209612 0.008766405 -0.001080412 -0.000854569 -0.000211737 -0.003541892 0.004200313 -0.001137544 -0.001230113 -0.001190798 0.005539586 -0.002526087 -0.003927846 -0.002699798 -0.005474321 -0.001792195 0.001282537 0.003197834 0.010699898 0.002034300 -0.007302762 -0.001879405 0.000768053 0.006843402 -0.001441777 -0.005954693 0.005534305 0.006604204 0.002362380 0.003102679 -0.000225563 0.003057569 -0.000379296 0.002231721 -0.003205713 0.003775164 -0.010524672 0.004705371 -0.003462746 -0.001888210 0.001290232 -0.001762094 -0.000886224 0.000321947 0.000659940 0.000101384 -0.001877952 0.000979823 0.000877135 0.001037303 -0.001923371 -0.000470662 -0.000143761 0.001490419 -0.001542174 0.000013146 0.000728989 0.001404293 0.000406252 0.000796251 0.000764673 -0.001360373 -0.001906460 -0.000042957 0.000654456 0.001544481 -0.000858755 0.000469580 -0.001285714 -0.001438742 -0.000302314 0.001713590 0.000397055 0.000132513 0.001358507 0.000341905 -0.000153269 0.000291412 -0.001215616 -0.001904327 0.000400378 0.002423573 0.000327861 -0.000811453 -0.001255962 0.000705298 0.001224700 -0.001895312 -0.000523874 0.000802284 0.002252485 0.001013697 -0.001895674 -0.000982578 -0.000348684 0.000592308 0.000043280 -0.001734780 0.000591106 0.001374263 0.000109689 -0.000563761 0.001802369 0.000508604 -0.000493012 0.000457705 -0.002306141 0.000756093 -0.002053680 0.001313991 0.013917730 0.003400570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1584.37254679638 -1584.37254830053 -0.000001504153 -1584.37254831202 -0.000000011494 -1584.37254831553 -0.000000003502 -1584.37254831630 -0.000000000779 -1584.37254831632 -0.000000000015 -1584.37254831650 -0.000000000177 -1584.37254831653 -0.000000000029 -1584.37254832 8 1.579696072443e+03 -7.740112091630e+03 2.569870198319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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) PT76456.800S 2024-09-23T22:04:10.000 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 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.090352 -0.345321 0.102871 -0.115511 -0.009727 0.070300 0.073502 0.537373 -0.460735 -0.497335 -0.628728 -0.836268 -0.041973 0.365933 0.064010 -0.055405 -0.521165 -0.502355 -0.302311 -0.394352 0.137476 0.136700 0.157406 0.135286 0.132500 0.162780 0.148367 0.135418 0.142196 0.209889 0.153550 0.159885 0.155333 0.144561 0.172482 0.157310 0.144389 0.156030 0.165597 0.200044 0.177242 0.156844 0.146264 -0.00000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16586 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15608 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85767 -4.85701 -4.85544 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1.84626 1.85166 1.87833 1.88607 1.90836 1.91803 1.93104 1.94079 1.95137 1.95566 1.96557 1.97361 1.98227 1.99862 2.00400 2.00908 2.03612 2.04354 2.04517 2.05567 2.07112 2.07840 2.09461 2.09524 2.10650 2.11940 2.12849 2.14658 2.15184 2.19096 2.20485 2.21292 2.23809 2.25199 2.25688 2.28087 2.28340 2.29322 2.31698 2.32148 2.33025 2.34006 2.35475 2.37436 2.38693 2.40939 2.41615 2.44205 2.45121 2.45815 2.46689 2.46849 2.48818 2.49451 2.50031 2.51544 2.52153 2.52311 2.52543 2.53256 2.54737 2.54966 2.55684 2.56777 2.56872 2.57655 2.58542 2.58961 2.59547 2.60425 2.61236 2.61605 2.63702 2.65566 2.66206 2.67099 2.68182 2.69298 2.70154 2.70685 2.72019 2.73032 2.75117 2.75762 2.76773 2.77679 2.78452 2.79472 2.79893 2.81706 2.82695 2.83755 2.85055 2.86274 2.86617 2.87474 2.88358 2.88687 2.91980 2.92814 2.92992 2.93522 2.94333 2.95306 2.96609 2.98324 2.99947 3.00646 3.01540 3.01865 3.07157 3.08050 3.09591 3.11010 3.12678 3.13560 3.17562 3.18126 3.22270 3.25498 3.26883 3.27684 3.30303 3.33005 3.39819 3.41410 3.45674 3.48555 3.59984 3.64003 3.65214 3.70049 3.75967 3.77044 3.77174 3.78953 3.79314 3.80437 3.81332 3.82117 3.82674 3.82784 3.83609 3.84270 3.85696 3.87961 3.92811 3.97167 3.98211 3.98939 4.12838 4.15262 4.17507 4.19743 4.21922 4.28103 4.28633 4.30056 4.49966 4.52875 4.95777 5.06836 5.08817 5.09913 5.13050 5.14059 5.14899 5.33837 5.42960 5.52064 5.68132 7.25155 8.00226 13.96277 14.03176 14.03959 17.38051 17.40672 17.50049 23.75371 23.78761 23.81943 23.83205 23.89336 23.95380 23.96686 23.96872 23.97325 23.98387 23.99660 24.00361 24.07513 35.62405 35.70056 49.89549 49.91508 49.95008 163.37277 189.20240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049337 -0.392832 0.099001 -0.094619 -0.034098 0.086248 0.074269 0.507878 -0.480877 -0.501548 -0.607098 -0.791086 -0.029206 0.247746 0.050077 -0.021063 -0.508717 -0.493853 -0.288056 -0.384955 0.137045 0.136404 0.159856 0.138006 0.133970 0.162469 0.146232 0.136518 0.144787 0.200404 0.156744 0.165332 0.157128 0.146161 0.162131 0.157314 0.142354 0.173418 0.168159 0.198270 0.180290 0.161188 0.147946 -0.00000 -6.99038965e-01 8.00291229e-02 -4.51091818e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7768 0.2034 -1.1466 2.1244 -130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662 3.9211 6.5122 -10.4333 6.2101 2.2253 -2.4662 -76.6295 32.1172 -16.8089 -31.1478 -27.8911 3.3015 -12.9869 -2.9000 -9.8642 9.2643 -8544.0784 -1682.8561 -977.7235 135.8273 43.2518 -1.6349 -32.4666 40.0161 -12.0003 -1756.3603 -1734.0753 -462.1582 -0.9547 2.5898 8.9736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1584.3725483 5.699E-9 3.295E-6 1.3097497,6.2509938,-7.5607435,2.9756533,-2.0820284,-3.3622342 C01 [X(C13H23N2O3P1S1)] 0.7474187 -0.0464282 -0.3711519 0.000000462 0.000001036 0.000002004 0.000000258 -0.000003306 0.000000792 0.000001494 -0.000002167 -0.000006041 -0.000009981 0.000013976 0.000007329 0.000004725 -0.000008680 -0.000003304 -0.000006691 0.000002190 0.000001305 -0.000001004 0.000005478 0.000004865 0.000007276 -0.000000815 0.000003354 -0.000002750 0.000006840 -0.000001510 -0.000003000 0.000001255 0.000005089 -0.000003757 -0.000000581 -0.000003339 0.000001422 -0.000008760 -0.000000521 -0.000001302 0.000002036 -0.000000056 0.000002264 -0.000009396 -0.000008392 0.000004166 0.000004616 0.000002214 0.000002372 0.000001365 -0.000005145 0.000002197 0.000001466 -0.000001380 -0.000000753 0.000002832 -0.000004985 0.000002476 0.000002970 0.000000387 -0.000006462 -0.000005030 0.000002260 0.000000821 0.000001286 0.000002090 0.000000460 -0.000000311 0.000001894 0.000000779 0.000000351 0.000001954 0.000001114 0.000001703 -0.000000368 0.000000146 0.000001746 0.000000185 0.000000760 -0.000000004 -0.000000487 -0.000000599 0.000000669 0.000003052 0.000000651 0.000001882 0.000002825 -0.000000247 0.000001163 0.000002286 0.000002463 -0.000000683 -0.000000599 -0.000002034 -0.000001126 0.000001287 0.000001591 -0.000000669 0.000000569 0.000000070 -0.000002258 -0.000001181 0.000000275 -0.000003047 -0.000002109 -0.000000704 -0.000002389 -0.000001759 -0.000000112 -0.000002026 -0.000000175 0.000000827 -0.000003021 -0.000000523 0.000000697 -0.000002389 0.000000084 -0.000002105 -0.000000346 -0.000001311 -0.000000672 -0.000000845 -0.000001348 0.000001003 0.000000400 -0.000001462 0.000000929 0.000000513 0.000000569 0.000000474 0.000002077 -0.000000397 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7643,.596,2.2456;1.9373,.3735,.3262;3.22,.9845,-.3897;.7495,1.0857,-.5647;1.9205,-1.117,-.2506;-2.3394,-.7044,-1.2388;-2.6864,.7692,.593;-4.5541,-.6241,-.1442;-5.4767,.6043,-.3051;-4.7413,-1.2247,1.2671;-4.9116,-1.6777,-1.2027;-3.1028,-.1639,-.281;3.6378,2.3848,-.2034;-.5615,.6554,-.4498;-1.0722,-.2944,-1.3206;-1.4232,1.1756,.5107;5.1443,2.3557,-.0249;3.1692,3.182,-1.4098;1.9083,-2.3246,.5687;.4846,-2.752,.8668;-6.5211,.3019,-.1849;-5.3655,1.0489,-1.2986;-5.2456,1.366,.4413;-5.7795,-1.5422,1.4006;-4.0993,-2.0995,1.4076;-4.4983,-.4916,2.0381;-4.7875,-1.2856,-2.2141;-5.9544,-1.9816,-1.0735;-4.2792,-2.5633,-1.1144;3.163,2.7553,.7103;-.4401,-.7291,-2.0887;-1.0739,1.9213,1.2177;5.6215,1.9209,-.9068;5.523,3.3722,.1108;5.4147,1.7617,.8498;3.6239,2.7881,-2.3222;3.4617,4.2297,-1.2983;2.0842,3.1281,-1.5092;2.439,-3.0609,-.0352;2.4725,-2.1411,1.4853;-.0231,-1.9994,1.4733;-.0792,-2.9003,-.0564;.494,-3.6936,1.4233; Gaussian 16 GINC-GARGANTA ALCAMI Optimization Tebupirimfos CONF368 gas EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7643,.596,2.2456;1.9373,.3735,.3262;3.22,.9845,-.3897;.7495,1.0857,-.5647;1.9205,-1.117,-.2506;-2.3394,-.7044,-1.2388;-2.6864,.7692,.593;-4.5541,-.6241,-.1442;-5.4767,.6043,-.3051;-4.7413,-1.2247,1.2671;-4.9116,-1.6777,-1.2027;-3.1028,-.1639,-.281;3.6378,2.3848,-.2034;-.5615,.6554,-.4498;-1.0722,-.2944,-1.3206;-1.4232,1.1756,.5107;5.1443,2.3557,-.0249;3.1692,3.182,-1.4098;1.9083,-2.3246,.5687;.4846,-2.752,.8668;-6.5211,.3019,-.1849;-5.3655,1.0489,-1.2986;-5.2456,1.366,.4413;-5.7795,-1.5422,1.4006;-4.0993,-2.0995,1.4076;-4.4983,-.4916,2.0381;-4.7875,-1.2856,-2.2141;-5.9544,-1.9816,-1.0735;-4.2792,-2.5633,-1.1144;3.163,2.7553,.7103;-.4401,-.7291,-2.0887;-1.0739,1.9213,1.2177;5.6215,1.9209,-.9068;5.523,3.3722,.1108;5.4147,1.7617,.8498;3.6239,2.7881,-2.3222;3.4617,4.2297,-1.2983;2.0842,3.1281,-1.5092;2.439,-3.0609,-.0352;2.4725,-2.1411,1.4853;-.0231,-1.9994,1.4733;-.0792,-2.9003,-.0564;.494,-3.6936,1.4233; Optimization Tebupirimfos CONF368 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3388 1.3344 1.3446 1.3295 1.5447 1.5452 1.5357 1.5286 1.0939 1.0941 1.0912 1.0939 1.0942 1.0913 1.0918 1.0938 1.0918 1.5173 1.52 1.0943 1.386 1.3913 1.0857 1.0853 1.0929 1.0932 1.0913 1.0928 1.0935 1.0908 1.5161 1.0902 1.0918 1.0918 1.0919 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.231 114.9171 117.5887 99.905 101.7837 101.5668 122.4682 120.2403 124.6873 117.469 117.7832 109.3803 109.559 108.5642 109.5528 108.2865 111.4616 109.814 110.9112 110.9356 108.0114 108.6683 108.4184 109.8359 110.913 110.9302 108.0073 108.6683 108.4037 111.4442 109.3359 111.4636 108.5152 107.4869 108.4988 124.6539 118.938 116.4078 106.1542 108.1029 107.7196 114.1755 109.8196 110.569 120.6463 121.8387 117.495 121.4675 118.2444 120.2872 121.1265 118.3908 120.4812 110.2579 109.9197 110.5358 108.5929 108.782 108.7053 110.1997 109.8201 110.6716 108.6162 108.6601 108.8264 110.5798 104.109 109.1446 112.0626 111.5661 109.0898 110.5801 110.914 109.5492 108.8597 108.3473 108.5263 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 43 -51.492 73.9005 178.0442 -64.0328 168.3352 64.0148 -5.9236 124.9363 -132.2338 136.8084 -100.2856 19.2191 -94.0587 87.6079 90.1307 -149.3334 -32.9599 0.6551 -179.1311 -0.0362 179.6188 -0.7142 179.0768 0.1516 -179.4044 -60.5788 -179.8867 59.5616 59.5191 -59.7888 179.6595 -178.549 62.1431 -58.4086 60.5734 179.8914 -59.5779 -59.5283 59.7897 -179.6796 178.7172 -61.9649 58.5659 60.1464 -59.8137 -179.7657 -179.861 60.1788 -59.7732 -60.0328 -179.993 60.055 -121.4717 58.7247 119.8657 -59.9379 -0.7082 179.4882 59.8421 179.5277 -60.4721 -59.146 60.5397 -179.4601 176.0237 -64.2907 55.7096 -60.6303 179.7545 59.5815 57.2484 -62.3668 177.4603 -178.3204 62.0644 -58.1086 -178.8662 1.4857 -0.4623 179.8897 178.785 -1.6682 0.4013 179.9481 -64.4388 56.4335 176.2122 179.8945 -59.2332 60.5455 57.235 178.1073 -62.1141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00133 0.00168 0.00214 0.00252 0.00264 0.00301 0.00320 0.00391 0.00442 0.00561 0.00694 0.00771 0.01259 0.01407 0.02306 0.02418 0.02801 0.03463 0.03608 0.03679 0.03977 0.04375 0.04429 0.04451 0.04457 0.04466 0.04474 0.04524 0.04542 0.04601 0.04601 0.04651 0.04702 0.04720 0.04721 0.04985 0.05907 0.06039 0.06208 0.07011 0.09580 0.11217 0.11779 0.11888 0.12015 0.12265 0.12414 0.12490 0.12529 0.12603 0.12646 0.12753 0.12823 0.13223 0.13240 0.13276 0.13770 0.14158 0.14242 0.14672 0.14823 0.14887 0.14938 0.14972 0.15595 0.15933 0.16674 0.17510 0.17835 0.17904 0.18211 0.18378 0.19525 0.19806 0.20375 0.22201 0.22816 0.23240 0.23447 0.25729 0.26939 0.27354 0.27669 0.28217 0.28479 0.28969 0.29266 0.30311 0.30802 0.31465 0.32011 0.32710 0.32937 0.33105 0.33295 0.33328 0.33380 0.33424 0.33543 0.33575 0.33598 0.33618 0.33620 0.33711 0.33770 0.33982 0.34228 0.34332 0.34373 0.34395 0.34397 0.34613 0.35021 0.35233 0.35361 0.39871 0.40648 0.42674 0.45569 0.46064 0.49099 0.50574 0.58048 Angle between quadratic step and forces= 72.63 degrees. 1 2 0.00050708 0.00000015 0.00000006 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 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.66611 3.00647 3.11198 3.02041 2.78388 2.61636 2.75771 2.52995 2.52169 2.54097 2.51244 2.91912 2.91997 2.90204 2.88861 2.06712 2.06757 2.06208 2.06711 2.06773 2.06227 2.06318 2.06705 2.06319 2.86726 2.87247 2.06802 2.61925 2.62922 2.05163 2.05096 2.06532 2.06585 2.06228 2.06518 2.06633 2.06136 2.86500 2.06017 2.06319 2.06321 2.06331 2.06707 2.06352 2.00568 2.05231 1.74367 1.77646 1.77268 2.13747 2.09859 2.17620 2.05022 2.05570 1.90905 1.91217 1.89480 1.91206 1.88996 1.94537 1.91662 1.93577 1.93619 1.88515 1.89662 1.89226 1.91700 1.93580 1.93610 1.88508 1.89662 1.89200 1.94507 1.90827 1.94541 1.89395 1.87600 1.89366 2.17562 2.07586 2.03170 1.85274 1.88675 1.88006 1.99274 1.91671 1.92979 2.10568 2.12649 2.05068 2.12001 2.06375 2.09941 2.11406 2.06631 2.10279 1.92436 1.91846 1.92921 1.89530 1.89860 1.89727 1.92335 1.91672 1.93158 1.89571 1.89648 1.89938 1.92998 1.81704 1.90493 1.95586 1.94720 1.90398 1.92999 1.93581 1.91199 1.89996 1.89102 1.89414 -0.89870 1.28981 3.10746 -1.11758 2.93800 1.11727 -0.10339 2.18055 -2.30791 2.38776 -1.75031 0.33544 -1.64163 1.52905 1.57308 -2.60636 -0.57526 0.01143 -3.12643 -0.00063 3.13494 -0.01247 3.12548 0.00265 -3.13120 -1.05730 -3.13962 1.03955 1.03880 -1.04351 3.13565 -3.11627 1.08460 -1.01942 1.05721 3.13970 -1.03983 -1.03896 1.04353 -3.13600 3.11920 -1.08149 1.02217 1.04975 -1.04395 -3.13750 -3.13917 1.05032 -1.04324 -1.04777 -3.14147 1.04816 -2.12008 1.02494 2.09205 -1.04611 -0.01236 3.13266 1.04444 3.13335 -1.05544 -1.03229 1.05662 -3.13217 3.07219 -1.12208 0.97232 -1.05820 3.13731 1.03989 0.99917 -1.08851 3.09727 -3.11228 1.08323 -1.01419 -3.12180 0.02593 -0.00807 3.13967 3.12039 -0.02912 0.00700 3.14069 -1.12467 0.98495 3.07548 3.13975 -1.03381 1.05672 0.99894 3.10856 -1.08409 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00041 -0.00040 -0.00038 0.00030 0.00030 0.00030 -0.00026 -0.00024 -0.00024 0.00034 0.00034 -0.00023 -0.00024 -0.00025 0.00001 -0.00018 -0.00001 -0.00004 -0.00001 0.00018 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00006 0.00002 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00011 -0.00014 -0.00011 -0.00012 -0.00015 -0.00012 -0.00001 -0.00004 -0.00001 0.00072 0.00054 0.00071 0.00054 0.00066 0.00048 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00014 0.00014 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00017 0.00001 0.00000 0.00003 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00003 -0.00001 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00001 -0.00001 -0.00003 0.00007 -0.00002 -0.00002 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00008 -0.00001 0.00009 0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 0.00003 -0.00002 0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00003 0.00004 -0.00041 -0.00040 -0.00038 0.00030 0.00030 0.00030 -0.00026 -0.00024 -0.00024 0.00034 0.00034 -0.00023 -0.00024 -0.00025 0.00001 -0.00018 -0.00001 -0.00004 -0.00001 0.00018 0.00000 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00004 -0.00005 -0.00006 0.00002 0.00000 -0.00000 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00005 -0.00011 -0.00014 -0.00011 -0.00012 -0.00015 -0.00012 -0.00001 -0.00004 -0.00001 0.00072 0.00054 0.00071 0.00054 0.00066 0.00048 -0.00005 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 -0.00002 -0.00000 -0.00003 0.00014 0.00014 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00017 3.66612 3.00647 3.11201 3.02044 2.78389 2.61634 2.75771 2.52994 2.52170 2.54099 2.51243 2.91916 2.91996 2.90205 2.88859 2.06712 2.06757 2.06208 2.06710 2.06773 2.06226 2.06316 2.06704 2.06319 2.86726 2.87247 2.06802 2.61924 2.62922 2.05162 2.05096 2.06532 2.06585 2.06228 2.06518 2.06632 2.06136 2.86502 2.06017 2.06318 2.06321 2.06330 2.06706 2.06354 2.00563 2.05232 1.74366 1.77643 1.77275 2.13745 2.09857 2.17617 2.05023 2.05568 1.90905 1.91216 1.89472 1.91205 1.89004 1.94538 1.91662 1.93576 1.93617 1.88517 1.89662 1.89228 1.91698 1.93578 1.93611 1.88509 1.89664 1.89200 1.94508 1.90826 1.94538 1.89397 1.87601 1.89366 2.17563 2.07586 2.03169 1.85273 1.88672 1.88008 1.99277 1.91670 1.92980 2.10575 2.12641 2.05068 2.12000 2.06374 2.09943 2.11408 2.06631 2.10277 1.92436 1.91847 1.92919 1.89531 1.89860 1.89727 1.92334 1.91672 1.93156 1.89572 1.89648 1.89940 1.93003 1.81702 1.90492 1.95584 1.94719 1.90398 1.92998 1.93582 1.91197 1.89996 1.89102 1.89416 -0.89867 1.28978 3.10749 -1.11800 2.93761 1.11689 -0.10309 2.18085 -2.30762 2.38750 -1.75056 0.33520 -1.64129 1.52939 1.57285 -2.60660 -0.57551 0.01144 -3.12661 -0.00064 3.13490 -0.01247 3.12566 0.00265 -3.13117 -1.05728 -3.13961 1.03955 1.03881 -1.04351 3.13564 -3.11631 1.08455 -1.01948 1.05722 3.13970 -1.03983 -1.03894 1.04354 -3.13599 3.11917 -1.08154 1.02212 1.04964 -1.04409 -3.13762 -3.13929 1.05017 -1.04336 -1.04778 -3.14151 1.04815 -2.11936 1.02548 2.09277 -1.04558 -0.01170 3.13314 1.04439 3.13332 -1.05546 -1.03231 1.05662 -3.13216 3.07215 -1.12210 0.97230 -1.05819 3.13731 1.03989 0.99917 -1.08852 3.09725 -3.11227 1.08323 -1.01419 -3.12180 0.02596 -0.00806 3.13970 3.12039 -0.02914 0.00700 3.14066 -1.12453 0.98509 3.07564 3.13990 -1.03366 1.05688 0.99909 3.10872 -1.08393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001758 0.000507 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.812767e-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 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 5 6 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20 2 3 4 5 13 14 19 12 15 12 16 9 10 11 12 21 22 23 24 25 26 27 28 29 17 18 30 15 16 31 32 33 34 35 36 37 38 20 39 40 41 42 43 1.94 1.591 1.6468 1.5983 1.4732 1.3845 1.4593 1.3388 1.3344 1.3446 1.3295 1.5447 1.5452 1.5357 1.5286 1.0939 1.0941 1.0912 1.0939 1.0942 1.0913 1.0918 1.0938 1.0918 1.5173 1.52 1.0943 1.386 1.3913 1.0857 1.0853 1.0929 1.0932 1.0913 1.0928 1.0935 1.0908 1.5161 1.0902 1.0918 1.0918 1.0919 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 1 1 1 3 3 4 2 2 2 12 12 9 9 9 10 10 11 8 8 8 21 21 22 8 8 8 24 24 25 8 8 8 27 27 28 6 6 7 3 3 3 17 17 18 4 4 15 6 6 14 7 7 14 13 13 13 33 33 34 13 13 13 36 36 37 5 5 5 20 20 39 19 19 19 41 41 42 2 2 2 2 2 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 3 4 5 4 5 5 13 14 19 15 16 10 11 12 11 12 12 21 22 23 22 23 23 24 25 26 25 26 26 27 28 29 28 29 29 7 8 8 17 18 30 18 30 30 15 16 16 14 31 31 14 32 32 33 34 35 34 35 35 36 37 38 37 38 38 20 39 40 39 40 40 41 42 43 42 43 43 118.231 114.9171 117.5887 99.905 101.7837 101.5668 122.4682 120.2403 124.6873 117.469 117.7832 109.3803 109.559 108.5642 109.5528 108.2865 111.4616 109.814 110.9112 110.9356 108.0114 108.6683 108.4184 109.8359 110.913 110.9302 108.0073 108.6683 108.4037 111.4442 109.3359 111.4636 108.5152 107.4869 108.4988 124.6539 118.938 116.4078 106.1542 108.1029 107.7196 114.1755 109.8196 110.569 120.6463 121.8387 117.495 121.4675 118.2444 120.2872 121.1265 118.3908 120.4812 110.2579 109.9197 110.5358 108.5929 108.782 108.7053 110.1997 109.8201 110.6716 108.6162 108.6601 108.8264 110.5798 104.109 109.1446 112.0626 111.5661 109.0898 110.5801 110.914 109.5492 108.8597 108.3473 108.5263 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 1 4 5 1 3 5 1 3 4 2 2 2 2 2 2 2 2 15 15 12 12 16 16 12 12 10 10 10 11 11 11 12 12 12 9 9 9 11 11 11 12 12 12 9 9 9 10 10 10 12 12 12 9 9 10 10 11 11 3 3 3 18 18 18 30 30 30 3 3 3 17 17 17 30 30 30 4 4 16 16 4 4 15 15 5 5 5 39 39 39 40 40 2 2 2 2 2 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 3 3 3 4 4 4 5 5 5 13 13 13 14 14 19 19 19 12 12 15 15 12 12 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 13 13 13 14 14 14 19 19 19 17 18 30 15 16 20 39 40 7 8 14 31 6 8 14 32 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 6 7 6 7 6 7 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 6 31 6 31 7 32 7 32 41 42 43 41 42 43 41 42 -51.492 73.9005 178.0442 -64.0328 168.3352 64.0148 -5.9236 124.9363 -132.2338 136.8084 -100.2856 19.2191 -94.0587 87.6079 90.1307 -149.3334 -32.9599 0.6551 -179.1311 -0.0362 179.6188 -0.7142 179.0768 0.1516 -179.4044 -60.5788 -179.8867 59.5616 59.5191 -59.7888 179.6595 -178.549 62.1431 -58.4086 60.5734 179.8914 -59.5779 -59.5283 59.7897 -179.6796 178.7172 -61.9649 58.5659 60.1464 -59.8137 -179.7657 -179.861 60.1788 -59.7732 -60.0328 -179.993 60.055 -121.4717 58.7247 119.8657 -59.9379 -0.7082 179.4882 59.8421 179.5277 -60.4721 -59.146 60.5397 -179.4601 176.0237 -64.2907 55.7096 -60.6303 179.7545 59.5815 57.2484 -62.3668 177.4603 -178.3204 62.0644 -58.1086 -178.8662 1.4857 -0.4623 179.8897 178.785 -1.6682 0.4013 179.9481 -64.4388 56.4335 176.2122 179.8945 -59.2332 60.5455 57.235 178.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 614 A 594 A 594 932 614 85 85 2006.2221434128 43 43 43 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 -0.0488708609 0.000000 1.940021 0.000000 3.035590 1.590955 0.000000 3.027799 1.646787 2.478788 0.000000 3.031576 1.598335 2.474755 2.514382 0.000000 5.538347 4.679900 5.872008 3.633211 4.392466 0.000000 4.750818 4.648291 5.991477 3.639467 5.049114 2.376467 0.000000 6.864579 6.584416 7.942544 5.588175 6.494220 2.471710 2.443943 0.000000 7.677198 7.444457 8.705452 6.250177 7.595113 3.525288 2.935928 1.544734 0.000000 6.826105 6.931313 8.426596 6.232306 6.833376 3.509881 2.941482 1.545182 2.521489 0.000000 7.850412 7.311107 8.594820 6.331746 6.920881 2.750388 3.763417 1.535694 2.516526 2.516796 0.000000 5.536311 5.104949 6.427194 4.059829 5.113072 1.338793 1.344622 1.528585 2.495249 2.491258 2.532327 0.000000 3.564754 2.686586 1.473166 3.187600 3.900566 6.807558 6.575749 8.727205 9.287385 9.241226 9.518141 7.206832 0.000000 3.560604 2.631603 3.796212 1.384516 3.056345 2.373357 2.369780 4.203742 4.917690 4.894205 4.993382 2.675509 4.548133 0.000000 4.642891 3.494986 4.574372 2.407155 3.282972 1.334421 2.720044 3.689987 4.608570 4.585165 4.082700 2.284988 5.532656 1.386050 0.000000 3.675100 3.459851 4.733565 2.425910 4.125106 2.726679 1.329526 3.670163 4.174076 4.164504 4.821401 2.289595 5.252252 1.391325 2.374349 0.000000 4.435743 3.786448 2.390850 4.606374 4.743787 8.175799 8.013660 10.146505 10.768096 10.593062 10.898445 8.627224 1.517289 5.968835 6.880855 6.694141 0.000000 4.692889 3.524091 2.423295 3.311177 4.624373 6.743780 6.642387 8.702703 9.089389 9.442487 9.431798 7.197766 1.520045 4.606885 5.484762 5.366960 2.549854 0.000000 3.370870 2.709075 3.686315 3.775909 1.459315 4.892354 5.539269 6.720313 7.992574 6.776060 7.075845 5.522869 5.075995 4.002123 4.071183 4.832570 5.720904 5.985557 0.000000 3.840337 3.488704 4.798164 4.104512 2.446131 4.074411 4.746446 5.562218 6.940866 5.459196 5.878403 4.570012 6.121672 3.799655 3.639761 4.380913 6.971098 6.899443 1.516095 0.000000 8.639575 8.474129 9.767117 7.322531 8.560302 4.428319 3.940585 2.174464 1.093873 2.757989 2.746897 3.451197 10.370249 5.975988 5.597836 5.218763 11.845863 10.183164 8.861237 7.714402 0.000000 7.974985 7.511750 8.633659 6.158906 7.673004 3.497821 3.291453 2.188551 1.094112 3.484459 2.765787 2.761498 9.167485 4.894266 4.498543 4.339445 10.666978 8.797876 8.232551 7.304688 1.770245 0.000000 7.279219 7.252036 8.514799 6.085303 7.615596 3.944039 2.632197 2.186672 1.091204 2.765480 3.475447 2.730166 8.964815 4.820791 4.824741 3.827715 10.447280 8.805258 8.050764 7.069201 1.775225 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7.015755 4.689916 5.833364 7.952549 8.771468 7.369081 8.114025 8.887806 7.593706 2.512091 2.515649 1.772116 1.774152 0.000000 C13H23N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9546,.8216,1.9491;-2.006,.3778,.0612;-3.3796,-.1388,-.5533;-1.0125,-.8561,-.3887;-1.5916,1.5185,-.9789;2.4502,-.1791,-1.2556;2.3531,-.9396,.9938;4.5362,-.3662,.0569;5.1192,-1.7468,.4314;4.8271,.6388,1.194;5.1832,.1291,-1.2448;3.0205,-.501,-.088;-4.1465,-1.2457,.044;.3606,-.7241,-.2709;1.1234,-.2908,-1.3441;1.0311,-1.0492,.904;-5.6004,-.8121,.0217;-3.8601,-2.5051,-.7574;-1.2967,2.902,-.6203;.1791,3.0709,-.3171;6.202,-1.6681,.5656;4.9287,-2.4787,-.3593;4.6785,-2.1178,1.3581;5.9074,.7374,1.3349;4.4257,1.6278,.9533;4.3815,.3051,2.1326;4.9942,-.5587,-2.0714;6.2646,.2128,-1.1028;4.7955,1.1071,-1.5367;-3.8103,-1.3636,1.0787;.6471,-.027,-2.2833;.4815,-1.3929,1.7745;-5.9235,-.6241,-1.0053;-6.23,-1.5983,.4467;-5.737,.0997,.6055;-4.1709,-2.3702,-1.7964;-4.4137,-3.3478,-.3341;-2.7948,-2.7391,-.7394;-1.603,3.4745,-1.496;-1.9169,3.1914,.2304;.459,2.4898,.5638;.7902,2.7474,-1.1621;.3933,4.1247,-.1167; 0.5786436 0.1462911 0.1355497 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= 594 RedAO= T EigKep= 4.14D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 609 610 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254831651 -1584.37254832 1 1.579696072991e+03 -7.740112090616e+03 2.569870196757e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13347 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= 760000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.08% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.33D-14 1.00D-09 XBig12= 2.06D+02 6.63D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.33D-14 1.00D-09 XBig12= 6.73D+01 1.36D+00. 129 vectors produced by pass 2 Test12= 4.33D-14 1.00D-09 XBig12= 5.59D-01 7.21D-02. 129 vectors produced by pass 3 Test12= 4.33D-14 1.00D-09 XBig12= 2.41D-03 4.31D-03. 129 vectors produced by pass 4 Test12= 4.33D-14 1.00D-09 XBig12= 1.04D-05 2.23D-04. 105 vectors produced by pass 5 Test12= 4.33D-14 1.00D-09 XBig12= 1.55D-08 6.07D-06. 30 vectors produced by pass 6 Test12= 4.33D-14 1.00D-09 XBig12= 1.73D-11 2.56D-07. 3 vectors produced by pass 7 Test12= 4.33D-14 1.00D-09 XBig12= 1.90D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 783 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.170 6.938 192.529 -1.116 -2.586 195.694 338.294 9.576 273.845 3.281 -9.895 343.701 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33403.600S 2024-09-23T23:16:17.000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16586 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15608 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85767 -4.85701 -4.85544 -1.11720 -1.06746 -1.05418 -0.99961 -0.90144 -0.83441 -0.81395 -0.78558 -0.77696 -0.74106 -0.70856 -0.69236 -0.68524 -0.67850 -0.66870 -0.65923 -0.62548 -0.59196 -0.57271 -0.55575 -0.54794 -0.54175 -0.50306 -0.49697 -0.48404 -0.47135 -0.45695 -0.45409 -0.45050 -0.44816 -0.44304 -0.43744 -0.42598 -0.41853 -0.41424 -0.40764 -0.40574 -0.39538 -0.38766 -0.38433 -0.38204 -0.37671 -0.36890 -0.36274 -0.35435 -0.35133 -0.34262 -0.33914 -0.33462 -0.33096 -0.32930 -0.32596 -0.31161 -0.27699 -0.26224 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1.38074 1.40529 1.41011 1.42570 1.43452 1.43599 1.44157 1.44981 1.45419 1.46588 1.46874 1.47515 1.48094 1.48537 1.48862 1.49797 1.50361 1.52975 1.53291 1.53805 1.54404 1.54966 1.55916 1.56038 1.57064 1.57439 1.57775 1.58618 1.59332 1.59781 1.60169 1.61200 1.62059 1.62254 1.63310 1.64155 1.64614 1.65247 1.65922 1.66024 1.66736 1.66862 1.67996 1.68362 1.69166 1.71195 1.71981 1.73940 1.75060 1.75107 1.76163 1.76368 1.76991 1.77173 1.77740 1.77892 1.78928 1.80064 1.81100 1.81987 1.83396 1.83622 1.84547 1.84626 1.85166 1.87833 1.88607 1.90836 1.91803 1.93104 1.94079 1.95137 1.95566 1.96557 1.97361 1.98227 1.99862 2.00400 2.00908 2.03612 2.04354 2.04517 2.05567 2.07112 2.07840 2.09461 2.09524 2.10650 2.11940 2.12849 2.14658 2.15184 2.19096 2.20485 2.21292 2.23809 2.25199 2.25688 2.28087 2.28340 2.29322 2.31698 2.32148 2.33025 2.34006 2.35475 2.37436 2.38693 2.40939 2.41615 2.44205 2.45121 2.45815 2.46689 2.46849 2.48818 2.49451 2.50031 2.51544 2.52153 2.52311 2.52543 2.53256 2.54737 2.54966 2.55684 2.56777 2.56872 2.57655 2.58542 2.58961 2.59547 2.60425 2.61236 2.61605 2.63702 2.65566 2.66206 2.67099 2.68182 2.69298 2.70154 2.70685 2.72019 2.73032 2.75117 2.75762 2.76773 2.77679 2.78452 2.79472 2.79893 2.81706 2.82695 2.83755 2.85055 2.86274 2.86617 2.87474 2.88358 2.88687 2.91980 2.92814 2.92992 2.93522 2.94333 2.95306 2.96609 2.98324 2.99947 3.00646 3.01540 3.01865 3.07157 3.08050 3.09591 3.11010 3.12678 3.13560 3.17562 3.18126 3.22270 3.25498 3.26883 3.27684 3.30303 3.33005 3.39819 3.41410 3.45674 3.48555 3.59984 3.64003 3.65214 3.70049 3.75967 3.77044 3.77174 3.78953 3.79314 3.80437 3.81332 3.82117 3.82674 3.82784 3.83609 3.84270 3.85696 3.87961 3.92811 3.97167 3.98211 3.98939 4.12838 4.15262 4.17507 4.19743 4.21922 4.28103 4.28633 4.30056 4.49966 4.52875 4.95777 5.06836 5.08817 5.09913 5.13050 5.14059 5.14899 5.33837 5.42960 5.52064 5.68132 7.25155 8.00226 13.96277 14.03176 14.03959 17.38051 17.40672 17.50049 23.75371 23.78761 23.81943 23.83205 23.89336 23.95380 23.96686 23.96872 23.97325 23.98387 23.99660 24.00361 24.07513 35.62405 35.70056 49.89549 49.91508 49.95008 163.37277 189.20240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049337 -0.392833 0.099001 -0.094619 -0.034098 0.086248 0.074269 0.507878 -0.480877 -0.501548 -0.607098 -0.791086 -0.029206 0.247746 0.050077 -0.021063 -0.508717 -0.493853 -0.288056 -0.384955 0.137045 0.136404 0.159856 0.138006 0.133970 0.162469 0.146232 0.136518 0.144787 0.200404 0.156744 0.165332 0.157128 0.146161 0.162131 0.157314 0.142354 0.173418 0.168159 0.198270 0.180290 0.161188 0.147946 -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 C C C C C C C C C C C C C -0.049337 -0.392833 0.099001 -0.094619 -0.034098 0.086248 0.074269 0.507878 -0.047572 -0.067102 -0.179561 -0.791086 0.171199 0.247746 0.206820 0.144269 -0.043297 -0.020767 0.078373 0.104469 0.00000 -6.99039085e-01 8.00290026e-02 -4.51091026e-01 2.75169952e+02 6.93762794e+00 1.92529165e+02 -1.11582671e+00 -2.58588539e+00 1.95693910e+02 -0.0026 -0.0025 -0.0022 2.9198 4.2561 7.3958 14.5108 21.2983 27.8044 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4446 21.2947 27.8023 31.2817 43.5899 56.0160 68.6342 68.8938 101.7304 126.4852 165.6219 183.2920 211.7809 220.2999 228.6716 234.6344 246.1447 253.1754 272.3687 277.2094 290.2912 310.7096 320.3439 344.3703 356.5937 368.2935 385.4912 396.3891 423.8095 427.6859 443.9411 452.2489 468.1620 490.6176 505.2766 541.2692 580.7327 596.3853 656.3959 678.5294 758.4429 787.5604 801.9670 817.0608 834.8529 855.7109 893.7181 901.4184 938.6817 948.4196 950.1237 950.6597 954.4174 957.4955 974.9667 976.5746 996.6382 1046.0008 1051.7197 1053.9597 1057.8523 1113.1856 1131.1086 1163.5707 1180.8614 1189.1796 1204.9290 1214.2125 1224.2493 1237.9319 1249.2869 1282.6655 1319.0386 1328.0365 1371.5665 1394.1637 1396.6235 1396.7661 1402.7164 1412.4739 1412.7679 1424.0338 1424.7272 1431.7643 1460.0031 1479.4740 1480.6161 1485.8154 1488.8306 1489.4228 1492.9659 1493.7599 1498.2491 1504.9628 1505.5971 1508.1373 1513.0803 1529.6754 1583.0130 1622.7626 3019.2759 3021.5047 3031.1334 3031.2206 3033.5163 3035.3404 3043.2612 3061.4010 3080.9477 3083.3000 3096.0001 3097.6572 3102.0849 3103.3392 3106.3277 3106.8458 3108.6452 3111.7166 3114.7510 3120.9327 3126.5121 3164.4231 3170.0961 3.5611 2.6954 3.5596 4.1692 3.7057 5.2259 3.3914 3.7403 5.6240 4.7947 4.0220 3.6021 3.1092 1.7076 1.1107 2.2737 1.5913 1.3841 1.6104 1.6735 1.1513 1.1056 3.0270 3.0691 3.7084 2.8076 3.3218 3.2239 4.3942 4.4071 3.9720 3.8038 4.9155 3.5547 3.9002 3.5951 3.1564 5.7685 9.9884 6.1790 3.8581 6.6775 4.3135 1.2311 8.0637 2.8153 7.5850 2.9497 1.8508 1.5567 2.1746 1.6720 1.7004 1.2113 1.2001 1.3661 10.7011 5.2199 1.4069 1.4139 3.5729 1.9762 1.7223 2.0613 1.6135 2.8914 1.9080 4.1150 2.6144 2.9587 2.9380 1.9103 1.0958 3.2603 1.3099 1.1652 1.2030 1.2022 1.3418 2.3920 1.3558 1.2764 1.2428 1.3408 2.5662 1.0469 1.0545 1.0385 1.0462 1.0428 1.0434 1.0522 1.0547 1.0487 1.0550 1.0765 1.0490 1.0948 7.9938 5.8363 1.0351 1.0357 1.0351 1.0367 1.0355 1.0370 1.0848 1.0604 1.1026 1.1017 1.1004 1.1024 1.1011 1.1034 1.1014 1.1019 1.1014 1.1006 1.1027 1.1021 1.1072 1.0927 1.0930 0.0004 0.0007 0.0016 0.0024 0.0041 0.0097 0.0094 0.0105 0.0343 0.0452 0.0650 0.0713 0.0822 0.0488 0.0342 0.0738 0.0568 0.0523 0.0704 0.0758 0.0572 0.0629 0.1830 0.2144 0.2778 0.2244 0.2908 0.2985 0.4650 0.4750 0.4612 0.4584 0.6348 0.5041 0.5867 0.6206 0.6272 1.2088 2.5356 1.6761 1.3076 2.4402 1.6345 0.4842 3.3113 1.2146 3.5695 1.4122 0.9608 0.8250 1.1566 0.8903 0.9126 0.6543 0.6721 0.7676 6.2626 3.3650 0.9169 0.9254 2.3557 1.4429 1.2983 1.6442 1.3256 2.4091 1.6321 3.5744 2.3086 2.6714 2.7016 1.8517 1.1233 3.3879 1.4519 1.3343 1.3825 1.3819 1.5555 2.8117 1.5944 1.5250 1.4863 1.6194 3.2229 1.3501 1.3621 1.3507 1.3663 1.3630 1.3703 1.3832 1.3950 1.3994 1.4090 1.4426 1.4150 1.5093 11.8024 9.0552 5.5594 5.5708 5.6035 5.6120 5.6142 5.6292 5.9193 5.8552 6.1663 6.1708 6.2142 6.2322 6.2431 6.2611 6.2618 6.2668 6.2708 6.2791 6.3030 6.3244 6.3769 6.4470 6.4716 0.1199 0.2516 0.0058 1.6317 0.7076 0.4867 0.0592 1.2939 1.8455 1.0108 0.1319 3.6823 1.4916 1.6644 0.1709 2.7437 1.1474 0.7314 0.0466 1.5786 0.1430 0.2717 0.4777 3.5843 6.9170 0.1686 0.8813 7.5063 1.1667 5.5911 5.5845 16.2795 9.1999 14.7981 14.3708 16.1514 9.6526 7.8691 2.7463 48.3052 7.7920 102.8962 186.0043 11.9645 4.2314 96.5565 110.7411 49.3818 0.7004 21.2954 63.3186 0.6489 40.2047 3.4270 0.0134 0.6134 760.7543 118.7780 0.7388 0.7696 28.7149 16.8958 17.6572 13.6103 21.3589 18.2833 27.5665 6.0970 2.5023 24.4975 206.0825 1.1990 3.7819 19.0947 2.6698 6.0415 3.9148 7.2925 11.3328 6.4962 19.7822 9.8256 26.7249 29.4531 300.2698 0.0360 2.3175 8.8764 1.0302 0.3676 0.1761 5.1058 1.1538 6.7927 8.8392 14.9798 8.1034 47.0083 35.2050 7.1215 35.8932 14.7855 9.3632 41.0112 11.4940 22.0474 2.5797 24.0618 13.0961 31.0673 58.2672 0.6330 20.8697 10.6568 36.6744 11.5664 16.7600 32.0704 15.5162 15.0910 20.8597 10.8136 12.8809 -0.04 -0.04 0.03 -0.00 -0.02 0.02 0.01 0.02 -0.02 -0.01 -0.03 0.03 0.04 -0.01 0.05 -0.02 -0.07 -0.04 0.01 0.07 0.01 -0.01 0.05 -0.04 0.02 0.10 0.10 -0.03 0.17 -0.14 -0.02 -0.08 -0.09 -0.01 0.01 -0.02 -0.04 0.03 -0.05 -0.01 -0.02 0.02 -0.02 -0.09 -0.02 0.00 0.05 0.03 -0.03 0.06 -0.13 -0.02 0.02 -0.02 0.12 -0.03 0.09 0.12 -0.12 0.11 0.02 0.13 0.09 0.03 0.01 0.18 0.03 0.18 0.14 -0.03 0.20 -0.15 -0.05 0.14 -0.24 -0.02 0.26 -0.11 -0.01 -0.16 -0.02 -0.02 -0.05 -0.10 -0.03 -0.11 -0.19 -0.10 0.04 -0.03 -0.03 -0.15 -0.03 0.02 0.10 0.06 0.02 0.05 -0.15 -0.07 0.07 -0.16 -0.05 0.06 -0.15 0.04 0.01 -0.04 -0.06 0.03 -0.04 -0.02 0.00 0.04 0.16 0.00 0.10 0.12 -0.02 0.09 0.08 -0.15 0.10 0.11 -0.13 0.11 0.18 -0.14 0.13 0.02 0.00 -0.00 -0.01 0.02 -0.00 -0.01 0.01 0.01 -0.01 0.02 -0.03 -0.04 0.03 -0.00 0.01 -0.02 -0.01 -0.02 0.01 0.00 -0.01 -0.01 0.02 -0.02 0.01 0.12 -0.03 0.06 -0.04 0.01 -0.10 -0.00 -0.01 -0.01 0.00 0.07 -0.06 -0.02 -0.01 0.01 -0.02 0.00 -0.01 -0.01 -0.02 0.02 -0.01 0.06 -0.07 0.22 -0.02 0.04 -0.21 -0.00 0.02 0.01 0.01 -0.01 -0.02 -0.02 0.02 0.13 -0.01 -0.04 0.16 -0.03 0.07 0.13 -0.03 0.07 -0.03 -0.02 0.05 -0.11 -0.04 0.12 -0.03 0.02 -0.14 0.04 0.01 -0.10 0.01 0.03 -0.11 -0.07 0.20 -0.19 -0.08 0.01 -0.02 -0.02 -0.03 0.03 -0.01 -0.07 0.06 0.28 0.12 -0.13 0.20 0.13 -0.14 0.35 -0.15 0.17 -0.16 0.04 -0.02 -0.25 -0.02 0.05 -0.37 -0.01 0.04 0.03 0.03 0.02 0.03 0.02 -0.03 -0.04 -0.02 -0.01 -0.04 0.03 -0.02 -0.01 0.04 -0.01 -0.02 0.02 -0.03 -0.02 0.00 0.00 -0.00 -0.01 -0.06 -0.01 0.05 -0.05 -0.03 -0.02 -0.01 0.00 -0.01 -0.03 -0.00 -0.03 0.08 0.03 0.04 0.09 -0.06 -0.09 0.02 0.10 -0.05 0.20 0.06 -0.02 0.01 0.01 -0.03 0.04 0.02 -0.01 -0.07 -0.01 -0.02 -0.05 -0.01 -0.01 -0.06 -0.01 -0.00 0.12 0.12 -0.15 0.04 -0.03 0.11 -0.06 -0.04 0.12 -0.12 -0.05 0.03 0.13 -0.04 0.08 0.13 -0.11 0.05 0.00 -0.09 -0.09 0.07 0.10 -0.14 0.02 0.16 -0.07 -0.06 0.07 0.00 0.25 0.02 -0.05 0.26 0.08 -0.10 0.20 0.13 0.03 -0.01 -0.01 -0.02 -0.07 -0.01 -0.01 -0.09 -0.02 -0.06 0.17 0.15 -0.02 0.14 0.14 0.09 0.11 0.16 -0.21 0.09 -0.01 -0.16 0.06 -0.02 -0.16 -0.01 -0.11 0.12 -0.06 -0.04 0.13 -0.03 -0.04 0.10 -0.13 -0.05 0.10 -0.14 -0.06 0.16 -0.13 -0.06 0.10 -0.08 -0.01 0.03 -0.03 -0.02 0.00 0.01 0.01 0.01 -0.01 -0.10 0.01 -0.00 -0.00 0.02 0.06 0.00 -0.01 -0.14 -0.07 -0.00 0.01 0.04 0.04 0.06 0.18 -0.10 0.12 -0.03 0.04 -0.08 0.03 0.01 -0.04 -0.02 -0.04 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Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7643,.596,2.2456;1.9373,.3735,.3262;3.22,.9845,-.3897;.7495,1.0857,-.5647;1.9205,-1.117,-.2506;-2.3394,-.7044,-1.2388;-2.6864,.7692,.593;-4.5541,-.6241,-.1442;-5.4767,.6043,-.3051;-4.7413,-1.2247,1.2671;-4.9116,-1.6777,-1.2027;-3.1028,-.1639,-.281;3.6378,2.3848,-.2034;-.5615,.6554,-.4498;-1.0722,-.2944,-1.3206;-1.4232,1.1756,.5107;5.1443,2.3557,-.0249;3.1692,3.182,-1.4098;1.9083,-2.3246,.5687;.4846,-2.752,.8668;-6.5211,.3019,-.1849;-5.3655,1.0489,-1.2986;-5.2456,1.366,.4413;-5.7795,-1.5422,1.4006;-4.0993,-2.0995,1.4076;-4.4983,-.4916,2.0381;-4.7875,-1.2856,-2.2141;-5.9544,-1.9816,-1.0735;-4.2792,-2.5633,-1.1144;3.163,2.7553,.7103;-.4401,-.7291,-2.0887;-1.0739,1.9213,1.2177;5.6215,1.9209,-.9068;5.523,3.3722,.1108;5.4147,1.7617,.8498;3.6239,2.7881,-2.3222;3.4617,4.2297,-1.2983;2.0842,3.1281,-1.5092;2.439,-3.0609,-.0352;2.4725,-2.1411,1.4853;-.0231,-1.9994,1.4733;-.0792,-2.9003,-.0564;.494,-3.6936,1.4233; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Tebupirimfos CONF368 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 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0.000000 4.078330 3.780730 2.637660 4.921627 4.659166 8.400652 8.165767 10.298419 11.013513 10.594234 11.075894 8.805440 2.157506 6.215107 7.142698 6.871395 1.091310 3.487876 5.391838 6.684336 12.069196 11.015256 10.675452 11.684631 10.282859 10.235108 11.079645 12.123053 10.795227 2.465152 7.008384 6.501035 1.775800 1.775176 0.000000 5.397032 3.960917 2.674068 3.774812 4.737390 6.995163 7.238382 9.124984 9.573848 9.947926 9.697971 7.624262 2.156859 5.056820 5.705954 6.008194 2.788567 1.092848 6.118809 7.121593 10.661573 9.213052 9.398191 11.001561 9.871535 9.784568 9.346520 10.772743 9.620582 3.067485 5.379647 5.945685 2.597307 3.141229 3.784416 0.000000 5.351990 4.453447 3.378658 4.216530 5.662197 7.615922 7.304215 9.441597 9.696668 10.179410 10.247855 7.964413 2.152512 5.448084 6.404993 6.038400 2.822132 1.093454 6.989786 7.892687 10.785315 9.382750 9.329693 11.224916 10.224931 9.837846 9.965241 11.282426 10.300536 2.509451 6.359100 5.677192 3.185693 2.640033 3.810400 1.775641 0.000000 4.540081 3.313348 2.671764 2.616330 4.430820 5.859214 5.722151 7.746574 8.061497 8.558177 8.493027 6.265117 2.161271 3.773140 4.659627 4.493823 3.487626 1.090823 5.837843 6.540613 9.153837 7.737270 7.786872 9.597778 8.606494 8.307530 8.197452 9.535109 8.546474 2.495750 4.646080 4.343512 3.785832 3.809057 4.303917 1.773992 1.776331 0.000000 4.362417 3.489587 4.135310 4.508784 2.023306 5.462103 6.429153 7.406285 8.727296 7.524918 7.570159 6.258170 5.578654 4.794268 4.651257 5.758701 6.054603 6.434028 1.090197 2.174569 9.571531 8.910436 8.881281 8.480103 6.764256 7.682829 7.753788 8.525961 6.822508 5.908353 4.235920 6.223568 5.975465 7.135610 5.735518 6.391005 7.469544 6.371997 0.000000 2.927698 2.820067 3.720674 4.193222 2.089653 5.713026 5.989977 7.370820 8.598413 7.275020 7.871744 6.173562 4.969245 4.557302 4.883404 5.208313 5.444276 6.099362 1.091792 2.169658 9.467946 8.908359 8.541525 8.274128 6.572357 7.184555 8.192927 8.808232 7.247195 5.005222 4.821812 5.399215 5.669018 6.449089 4.928771 6.333969 7.022352 6.073039 1.777383 0.000000 3.244570 3.284689 4.784505 3.777269 2.743723 3.794460 3.941216 5.003805 6.299579 4.785866 5.582335 3.991429 5.952674 3.321983 3.437068 3.601032 6.921883 6.734202 2.157383 1.091806 7.090147 6.746598 6.298048 5.775048 4.078001 4.756048 6.066815 6.455042 5.012905 5.774095 3.804688 4.067097 7.272834 7.840174 6.641099 7.115167 7.656781 6.294992 3.076407 2.499575 0.000000 4.574076 3.863945 5.107558 4.102795 2.686363 3.365723 4.547968 5.021266 6.440292 5.127796 5.114731 4.084141 6.462973 3.609661 3.061817 4.329040 7.410197 7.026946 2.161598 1.091856 7.195021 6.714398 6.718635 6.038280 4.352644 5.451319 5.424995 6.032931 4.344293 6.563963 2.995739 5.085304 7.514306 8.411671 7.262158 7.155700 8.057087 6.567529 2.523417 3.076402 1.776199 0.000000 4.548736 4.452856 5.709869 5.182589 3.387589 4.904113 5.542659 6.112493 7.557104 5.790395 6.338816 5.319847 7.033994 4.851387 4.640770 5.312056 7.766367 7.903006 2.145899 1.093847 8.231806 8.014590 7.714084 6.632231 4.862091 5.962719 6.850085 7.123722 5.522796 7.015755 4.689916 5.833364 7.952549 8.771468 7.369081 8.114025 8.887806 7.593706 2.512091 2.515649 1.772116 1.774152 0.000000 C13H23N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9546,.8216,1.9491;-2.006,.3778,.0612;-3.3796,-.1388,-.5533;-1.0125,-.8561,-.3887;-1.5916,1.5185,-.9789;2.4502,-.1791,-1.2556;2.3531,-.9396,.9938;4.5362,-.3662,.0569;5.1192,-1.7468,.4314;4.8271,.6388,1.194;5.1832,.1291,-1.2448;3.0205,-.501,-.088;-4.1465,-1.2457,.044;.3606,-.7241,-.2709;1.1234,-.2908,-1.3441;1.0311,-1.0492,.904;-5.6004,-.8121,.0217;-3.8601,-2.5051,-.7574;-1.2967,2.902,-.6203;.1791,3.0709,-.3171;6.202,-1.6681,.5656;4.9287,-2.4787,-.3593;4.6785,-2.1178,1.3581;5.9074,.7374,1.3349;4.4257,1.6278,.9533;4.3815,.3051,2.1326;4.9942,-.5587,-2.0714;6.2646,.2128,-1.1028;4.7955,1.1071,-1.5367;-3.8103,-1.3636,1.0787;.6471,-.027,-2.2833;.4815,-1.3929,1.7745;-5.9235,-.6241,-1.0053;-6.23,-1.5983,.4467;-5.737,.0997,.6055;-4.1709,-2.3702,-1.7964;-4.4137,-3.3478,-.3341;-2.7948,-2.7391,-.7394;-1.603,3.4745,-1.496;-1.9169,3.1914,.2304;.459,2.4898,.5638;.7902,2.7474,-1.1621;.3933,4.1247,-.1167; 0.5786436 0.1462911 0.1355497 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= 594 RedAO= T EigKep= 4.14D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 609 610 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254831639 -1584.37254832 1 1.579696072135e+03 -7.740112093278e+03 2.569870200274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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. PT221.600S 2024-09-23T23:16:46.000 -88.81636 -77.21508 -19.18133 -19.17039 -19.16586 -14.32627 -14.32596 -10.25860 -10.25272 -10.24966 -10.24746 -10.23290 -10.23251 -10.19002 -10.17511 -10.17442 -10.17287 -10.15662 -10.15608 -10.15109 -7.90437 -6.69518 -5.86879 -5.86097 -5.86087 -4.85767 -4.85701 -4.85544 -1.11720 -1.06746 -1.05418 -0.99961 -0.90144 -0.83441 -0.81395 -0.78558 -0.77696 -0.74106 -0.70856 -0.69236 -0.68524 -0.67850 -0.66870 -0.65923 -0.62548 -0.59196 -0.57271 -0.55575 -0.54794 -0.54175 -0.50306 -0.49697 -0.48404 -0.47135 -0.45695 -0.45409 -0.45050 -0.44816 -0.44304 -0.43744 -0.42598 -0.41853 -0.41424 -0.40764 -0.40574 -0.39538 -0.38766 -0.38433 -0.38204 -0.37671 -0.36890 -0.36274 -0.35435 -0.35133 -0.34262 -0.33914 -0.33462 -0.33096 -0.32930 -0.32596 -0.31161 -0.27699 -0.26224 -0.25740 -0.25075 -0.05665 -0.03771 -0.00574 0.00211 0.00824 0.01571 0.01859 0.02265 0.02477 0.02638 0.02892 0.03249 0.03693 0.04036 0.04299 0.04709 0.04993 0.05323 0.05453 0.05827 0.06218 0.06422 0.06511 0.06937 0.07051 0.07320 0.07767 0.08210 0.08672 0.08844 0.09321 0.09654 0.10078 0.10442 0.10530 0.10760 0.10951 0.11244 0.11433 0.11905 0.12319 0.12398 0.12838 0.13240 0.13394 0.13873 0.14078 0.14381 0.14612 0.14711 0.15256 0.15615 0.15706 0.16191 0.16527 0.16854 0.17271 0.17583 0.17680 0.18545 0.18937 0.19356 0.19455 0.19656 0.19888 0.20000 0.20340 0.20640 0.21019 0.21429 0.21816 0.22127 0.22222 0.22534 0.22757 0.23189 0.23561 0.23735 0.23815 0.23993 0.24227 0.24580 0.25049 0.25370 0.25603 0.25853 0.26202 0.26471 0.26924 0.26974 0.27513 0.27765 0.28532 0.28642 0.28688 0.29117 0.29609 0.29918 0.30526 0.30781 0.30981 0.31462 0.31825 0.32051 0.32894 0.33068 0.33635 0.33769 0.34127 0.34347 0.35446 0.35687 0.36245 0.36340 0.36868 0.37319 0.37934 0.38321 0.38691 0.39255 0.39654 0.40218 0.40645 0.40829 0.41548 0.42402 0.42590 0.43043 0.43893 0.44395 0.44978 0.46090 0.46698 0.47557 0.47589 0.48775 0.50847 0.51034 0.51235 0.52090 0.53352 0.53436 0.54283 0.54718 0.54925 0.55866 0.56408 0.56898 0.57277 0.57915 0.58245 0.58962 0.59769 0.60551 0.61091 0.61658 0.62300 0.63110 0.63460 0.64253 0.64804 0.65052 0.65513 0.66266 0.66430 0.66817 0.66902 0.67920 0.68365 0.68914 0.69435 0.69991 0.70465 0.70635 0.71279 0.71621 0.72159 0.72489 0.73310 0.73603 0.74183 0.74452 0.75299 0.75620 0.75896 0.76176 0.77478 0.77686 0.78503 0.78842 0.79577 0.79846 0.80645 0.82764 0.84883 0.85136 0.85382 0.86096 0.87020 0.89094 0.89429 0.90118 0.90710 0.91584 0.92598 0.94088 0.94635 0.95569 0.95811 0.96080 0.96763 0.97784 0.99287 0.99940 1.01190 1.01299 1.02324 1.03655 1.04883 1.05599 1.06418 1.06893 1.08483 1.09120 1.10359 1.11301 1.12465 1.13080 1.14538 1.16109 1.16704 1.17699 1.18106 1.20455 1.20607 1.22616 1.23755 1.25223 1.26245 1.27037 1.27631 1.28713 1.29477 1.30396 1.33261 1.35265 1.36872 1.38074 1.40529 1.41011 1.42570 1.43452 1.43599 1.44157 1.44981 1.45419 1.46588 1.46874 1.47515 1.48094 1.48537 1.48862 1.49797 1.50361 1.52975 1.53291 1.53805 1.54404 1.54966 1.55916 1.56038 1.57064 1.57439 1.57775 1.58618 1.59332 1.59781 1.60169 1.61200 1.62059 1.62254 1.63310 1.64155 1.64614 1.65247 1.65922 1.66024 1.66736 1.66862 1.67996 1.68362 1.69166 1.71195 1.71981 1.73940 1.75060 1.75107 1.76163 1.76368 1.76991 1.77173 1.77740 1.77892 1.78928 1.80064 1.81100 1.81987 1.83396 1.83622 1.84547 1.84626 1.85166 1.87833 1.88607 1.90836 1.91803 1.93104 1.94079 1.95137 1.95566 1.96557 1.97361 1.98227 1.99862 2.00400 2.00908 2.03612 2.04354 2.04517 2.05567 2.07112 2.07840 2.09461 2.09524 2.10650 2.11940 2.12849 2.14658 2.15184 2.19096 2.20485 2.21292 2.23809 2.25199 2.25688 2.28087 2.28340 2.29322 2.31698 2.32148 2.33025 2.34006 2.35475 2.37436 2.38693 2.40939 2.41615 2.44205 2.45121 2.45815 2.46689 2.46849 2.48818 2.49451 2.50031 2.51544 2.52153 2.52311 2.52543 2.53256 2.54737 2.54966 2.55684 2.56777 2.56872 2.57655 2.58542 2.58961 2.59547 2.60425 2.61236 2.61605 2.63702 2.65566 2.66206 2.67099 2.68182 2.69298 2.70154 2.70685 2.72019 2.73032 2.75117 2.75762 2.76773 2.77679 2.78452 2.79472 2.79893 2.81706 2.82695 2.83755 2.85055 2.86274 2.86617 2.87474 2.88358 2.88687 2.91980 2.92814 2.92992 2.93522 2.94333 2.95306 2.96609 2.98324 2.99947 3.00646 3.01540 3.01865 3.07157 3.08050 3.09591 3.11010 3.12678 3.13560 3.17562 3.18126 3.22270 3.25498 3.26883 3.27684 3.30303 3.33005 3.39819 3.41410 3.45674 3.48555 3.59984 3.64003 3.65214 3.70049 3.75967 3.77044 3.77174 3.78953 3.79314 3.80437 3.81332 3.82117 3.82674 3.82784 3.83609 3.84270 3.85696 3.87961 3.92811 3.97167 3.98211 3.98939 4.12838 4.15262 4.17507 4.19743 4.21922 4.28103 4.28633 4.30056 4.49966 4.52875 4.95777 5.06836 5.08817 5.09913 5.13050 5.14059 5.14899 5.33837 5.42960 5.52064 5.68132 7.25155 8.00226 13.96277 14.03176 14.03959 17.38051 17.40672 17.50049 23.75371 23.78761 23.81943 23.83205 23.89336 23.95380 23.96686 23.96872 23.97325 23.98387 23.99660 24.00361 24.07513 35.62405 35.70056 49.89549 49.91508 49.95008 163.37277 189.20240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049337 -0.392832 0.099001 -0.094619 -0.034098 0.086249 0.074269 0.507878 -0.480877 -0.501548 -0.607098 -0.791086 -0.029206 0.247746 0.050077 -0.021063 -0.508717 -0.493853 -0.288056 -0.384955 0.137045 0.136404 0.159856 0.138006 0.133970 0.162469 0.146232 0.136518 0.144787 0.200404 0.156744 0.165332 0.157128 0.146161 0.162131 0.157314 0.142354 0.173418 0.168159 0.198270 0.180290 0.161188 0.147946 -0.00000 -1.7768 0.2034 -1.1466 2.1244 -130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662 3.9211 6.5122 -10.4333 6.2101 2.2253 -2.4662 -76.6295 32.1172 -16.8090 -31.1478 -27.8911 3.3015 -12.9868 -2.9000 -9.8642 9.2643 -8544.0785 -1682.8562 -977.7235 135.8273 43.2518 -1.6349 -32.4666 40.0161 -12.0003 -1756.3604 -1734.0754 -462.1582 -0.9547 2.5898 8.9736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-23T00:00:00.000 0 Wavefunction Tebupirimfos CONF368 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3725483 RMSD=6.610e-09 Dipole=0.7474191,-0.0464288,-0.3711534 Quadrupole=1.3097499,6.2509949,-7.5607447,2.9756549,-2.0820279,-3.3622342 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7643263977 0.5960340361 2.2456339942 0 1.9373014878 0.3734718774 0.3261994212 0 3.2199887801 0.9844926068 -0.3896943032 0 0.7494564376 1.0857048449 -0.5646734905 0 1.920521255 -1.1170454485 -0.2506458113 0 -2.3394142099 -0.7044471524 -1.2388094484 0 -2.6864231783 0.7691764602 0.5930244205 0 -4.5540870792 -0.6240768748 -0.1442248726 0 -5.4767477974 0.6043468415 -0.3050805876 0 -4.7413035064 -1.2246659113 1.2670968759 0 -4.9115941444 -1.6777005035 -1.2027254333 0 -3.102838419 -0.1639243107 -0.2810068779 0 3.6378045073 2.3848286946 -0.2033994746 0 -0.5614510547 0.6553569181 -0.4497582713 0 -1.0722010824 -0.2943659861 -1.3205593664 0 -1.4232213551 1.1756029075 0.5106999441 0 5.1442763088 2.355699301 -0.0249020761 0 3.1691846847 3.1820260088 -1.4098032841 0 1.9083166493 -2.3245715955 0.5687034796 0 0.4845820498 -2.7519784937 0.8667746175 0 -6.5210976045 0.3019411458 -0.1849038035 0 -5.3654541937 1.0489092444 -1.2985894821 0 -5.2455667275 1.3660292149 0.441325128 0 -5.7795220576 -1.5421746831 1.4006413845 0 -4.0992977123 -2.0995136973 1.407587569 0 -4.4982807155 -0.4915845451 2.0381221586 0 -4.7874977174 -1.2855579499 -2.2140707817 0 -5.9544032289 -1.9815523132 -1.0735177003 0 -4.2792360313 -2.5633207596 -1.1143620862 0 3.1629925203 2.7553389564 0.7103145581 0 -0.4400505974 -0.7290917772 -2.0887315355 0 -1.0739259748 1.9213129655 1.2176887954 0 5.6214964079 1.9208948917 -0.9067653811 0 5.5229797118 3.3721878341 0.1108319023 0 5.4147271309 1.7617483349 0.8497610821 0 3.623859994 2.7881141331 -2.3221744452 0 3.4616927133 4.2297085418 -1.2982564374 0 2.0842339519 3.1281285168 -1.5091620677 0 2.4389870223 -3.0608974716 -0.0352356944 0 2.4724685503 -2.1410769128 1.485257966 0 -0.0230570005 -1.9993514243 1.4733190799 0 -0.079222872 -2.9002568917 -0.0564187421 0 0.4940153242 -3.6936152862 1.4233099521 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7643,.596,2.2456;1.9373,.3735,.3262;3.22,.9845,-.3897;.7495,1.0857,-.5647;1.9205,-1.117,-.2506;-2.3394,-.7044,-1.2388;-2.6864,.7692,.593;-4.5541,-.6241,-.1442;-5.4767,.6043,-.3051;-4.7413,-1.2247,1.2671;-4.9116,-1.6777,-1.2027;-3.1028,-.1639,-.281;3.6378,2.3848,-.2034;-.5615,.6554,-.4498;-1.0722,-.2944,-1.3206;-1.4232,1.1756,.5107;5.1443,2.3557,-.0249;3.1692,3.182,-1.4098;1.9083,-2.3246,.5687;.4846,-2.752,.8668;-6.5211,.3019,-.1849;-5.3655,1.0489,-1.2986;-5.2456,1.366,.4413;-5.7795,-1.5422,1.4006;-4.0993,-2.0995,1.4076;-4.4983,-.4916,2.0381;-4.7875,-1.2856,-2.2141;-5.9544,-1.9816,-1.0735;-4.2792,-2.5633,-1.1144;3.163,2.7553,.7103;-.4401,-.7291,-2.0887;-1.0739,1.9213,1.2177;5.6215,1.9209,-.9068;5.523,3.3722,.1108;5.4147,1.7617,.8498;3.6239,2.7881,-2.3222;3.4617,4.2297,-1.2983;2.0842,3.1281,-1.5092;2.439,-3.0609,-.0352;2.4725,-2.1411,1.4853;-.0231,-1.9994,1.4733;-.0792,-2.9003,-.0564;.494,-3.6936,1.4233; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Tebupirimfos CONF368 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 614 A 594 A 594 932 614 85 85 2006.2221434128 43 43 43 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 -0.0488708609 0.000000 1.940021 0.000000 3.035590 1.590955 0.000000 3.027799 1.646787 2.478788 0.000000 3.031576 1.598335 2.474755 2.514382 0.000000 5.538347 4.679900 5.872008 3.633211 4.392466 0.000000 4.750818 4.648291 5.991477 3.639467 5.049114 2.376467 0.000000 6.864579 6.584416 7.942544 5.588175 6.494220 2.471710 2.443943 0.000000 7.677198 7.444457 8.705452 6.250177 7.595113 3.525288 2.935928 1.544734 0.000000 6.826105 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8.014590 7.714084 6.632231 4.862091 5.962719 6.850085 7.123722 5.522796 7.015755 4.689916 5.833364 7.952549 8.771468 7.369081 8.114025 8.887806 7.593706 2.512091 2.515649 1.772116 1.774152 0.000000 C13H23N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9546,.8216,1.9491;-2.006,.3778,.0612;-3.3796,-.1388,-.5533;-1.0125,-.8561,-.3887;-1.5916,1.5185,-.9789;2.4502,-.1791,-1.2556;2.3531,-.9396,.9938;4.5362,-.3662,.0569;5.1192,-1.7468,.4314;4.8271,.6388,1.194;5.1832,.1291,-1.2448;3.0205,-.501,-.088;-4.1465,-1.2457,.044;.3606,-.7241,-.2709;1.1234,-.2908,-1.3441;1.0311,-1.0492,.904;-5.6004,-.8121,.0217;-3.8601,-2.5051,-.7574;-1.2967,2.902,-.6203;.1791,3.0709,-.3171;6.202,-1.6681,.5656;4.9287,-2.4787,-.3593;4.6785,-2.1178,1.3581;5.9074,.7374,1.3349;4.4257,1.6278,.9533;4.3815,.3051,2.1326;4.9942,-.5587,-2.0714;6.2646,.2128,-1.1028;4.7955,1.1071,-1.5367;-3.8103,-1.3636,1.0787;.6471,-.027,-2.2833;.4815,-1.3929,1.7745;-5.9235,-.6241,-1.0053;-6.23,-1.5983,.4467;-5.737,.0997,.6055;-4.1709,-2.3702,-1.7964;-4.4137,-3.3478,-.3341;-2.7948,-2.7391,-.7394;-1.603,3.4745,-1.496;-1.9169,3.1914,.2304;.459,2.4898,.5638;.7902,2.7474,-1.1621;.3933,4.1247,-.1167; 0.5786436 0.1462911 0.1355497 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= 594 RedAO= T EigKep= 4.14D-06 NBF= 594 NBsUse= 594 1.00D-06 EigRej= -1.00D+00 NBFU= 594 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= 611 609 610 611 611 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37254831640 -1584.37254832 1 1.579696072135e+03 -7.740112093278e+03 2.569870200274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323854904 LenY= 11323477294 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 4.0348 307.29 0.0049 0.000 83 86 -0.37807 84 86 -0.14460 85 86 0.57801 -1584.22427188 2 Singlet-A 4.5594 271.93 0.0005 0.000 83 87 -0.37096 84 87 -0.13977 85 87 0.58108 3 Singlet-A 4.7709 259.88 0.0218 0.000 83 86 0.35675 84 86 0.49238 85 86 0.35731 4 Singlet-A 4.8344 256.46 0.0012 0.000 83 86 -0.47515 84 86 0.48433 85 86 -0.19124 5 Singlet-A 5.2357 236.81 0.0083 0.000 82 86 -0.21988 83 87 0.34236 84 87 0.46554 85 87 0.32778 6 Singlet-A 5.3502 231.74 0.0119 0.000 82 86 0.19609 83 87 -0.41339 84 87 0.50817 85 87 -0.14091 7 Singlet-A 5.3525 231.64 0.0333 0.000 79 87 -0.14560 80 87 0.12791 82 86 0.59061 83 87 0.25368 85 87 0.17620 8 Singlet-A 5.7800 214.51 0.0002 0.000 81 86 0.69123 9 Singlet-A 5.9449 208.56 0.0586 0.000 83 88 0.16065 84 88 0.12151 85 88 0.62386 85 91 -0.12574 10 Singlet-A 6.0533 204.82 0.2839 0.000 79 86 0.11934 80 86 -0.11277 82 87 0.65556 PT16192.800S 2024-09-23T23:51:06.000 -88.81636 -77.21508 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0.61091 0.61658 0.62300 0.63110 0.63460 0.64253 0.64804 0.65052 0.65513 0.66266 0.66430 0.66817 0.66902 0.67920 0.68365 0.68914 0.69435 0.69991 0.70465 0.70635 0.71279 0.71621 0.72159 0.72489 0.73310 0.73603 0.74183 0.74452 0.75299 0.75620 0.75896 0.76176 0.77478 0.77686 0.78503 0.78842 0.79577 0.79846 0.80645 0.82764 0.84883 0.85136 0.85382 0.86096 0.87020 0.89094 0.89429 0.90118 0.90710 0.91584 0.92598 0.94088 0.94635 0.95569 0.95811 0.96080 0.96763 0.97784 0.99287 0.99940 1.01190 1.01299 1.02324 1.03655 1.04883 1.05599 1.06418 1.06893 1.08483 1.09120 1.10359 1.11301 1.12465 1.13080 1.14538 1.16109 1.16704 1.17699 1.18106 1.20455 1.20607 1.22616 1.23755 1.25223 1.26245 1.27037 1.27631 1.28713 1.29477 1.30396 1.33261 1.35265 1.36872 1.38074 1.40529 1.41011 1.42570 1.43452 1.43599 1.44157 1.44981 1.45419 1.46588 1.46874 1.47515 1.48094 1.48537 1.48862 1.49797 1.50361 1.52975 1.53291 1.53805 1.54404 1.54966 1.55916 1.56038 1.57064 1.57439 1.57775 1.58618 1.59332 1.59781 1.60169 1.61200 1.62059 1.62254 1.63310 1.64155 1.64614 1.65247 1.65922 1.66024 1.66736 1.66862 1.67996 1.68362 1.69166 1.71195 1.71981 1.73940 1.75060 1.75107 1.76163 1.76368 1.76991 1.77173 1.77740 1.77892 1.78928 1.80064 1.81100 1.81987 1.83396 1.83622 1.84547 1.84626 1.85166 1.87833 1.88607 1.90836 1.91803 1.93104 1.94079 1.95137 1.95566 1.96557 1.97361 1.98227 1.99862 2.00400 2.00908 2.03612 2.04354 2.04517 2.05567 2.07112 2.07840 2.09461 2.09524 2.10650 2.11940 2.12849 2.14658 2.15184 2.19096 2.20485 2.21292 2.23809 2.25199 2.25688 2.28087 2.28340 2.29322 2.31698 2.32148 2.33025 2.34006 2.35475 2.37436 2.38693 2.40939 2.41615 2.44205 2.45121 2.45815 2.46689 2.46849 2.48818 2.49451 2.50031 2.51544 2.52153 2.52311 2.52543 2.53256 2.54737 2.54966 2.55684 2.56777 2.56872 2.57655 2.58542 2.58961 2.59547 2.60425 2.61236 2.61605 2.63702 2.65566 2.66206 2.67099 2.68182 2.69298 2.70154 2.70685 2.72019 2.73032 2.75117 2.75762 2.76773 2.77679 2.78452 2.79472 2.79893 2.81706 2.82695 2.83755 2.85055 2.86274 2.86617 2.87474 2.88358 2.88687 2.91980 2.92814 2.92992 2.93522 2.94333 2.95306 2.96609 2.98324 2.99947 3.00646 3.01540 3.01865 3.07157 3.08050 3.09591 3.11010 3.12678 3.13560 3.17562 3.18126 3.22270 3.25498 3.26883 3.27684 3.30303 3.33005 3.39819 3.41410 3.45674 3.48555 3.59984 3.64003 3.65214 3.70049 3.75967 3.77044 3.77174 3.78953 3.79314 3.80437 3.81332 3.82117 3.82674 3.82784 3.83609 3.84270 3.85696 3.87961 3.92811 3.97167 3.98211 3.98939 4.12838 4.15262 4.17507 4.19743 4.21922 4.28103 4.28633 4.30056 4.49966 4.52875 4.95777 5.06836 5.08817 5.09913 5.13050 5.14059 5.14899 5.33837 5.42960 5.52064 5.68132 7.25155 8.00226 13.96277 14.03176 14.03959 17.38051 17.40672 17.50049 23.75371 23.78761 23.81943 23.83205 23.89336 23.95380 23.96686 23.96872 23.97325 23.98387 23.99660 24.00361 24.07513 35.62405 35.70056 49.89549 49.91508 49.95008 163.37277 189.20240 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.049337 -0.392832 0.099001 -0.094619 -0.034098 0.086249 0.074269 0.507878 -0.480877 -0.501548 -0.607098 -0.791086 -0.029206 0.247746 0.050077 -0.021063 -0.508717 -0.493853 -0.288056 -0.384955 0.137045 0.136404 0.159856 0.138006 0.133970 0.162469 0.146232 0.136518 0.144787 0.200404 0.156744 0.165332 0.157128 0.146161 0.162131 0.157314 0.142354 0.173418 0.168159 0.198270 0.180290 0.161188 0.147946 0.00000 -1.7768 0.2034 -1.1466 2.1244 -130.8315 -128.2405 -145.1860 6.2101 2.2253 -2.4662 3.9211 6.5122 -10.4333 6.2101 2.2253 -2.4662 -76.6295 32.1172 -16.8090 -31.1478 -27.8911 3.3015 -12.9868 -2.9000 -9.8642 9.2643 -8544.0785 -1682.8562 -977.7235 135.8273 43.2518 -1.6349 -32.4666 40.0161 -12.0003 -1756.3604 -1734.0754 -462.1582 -0.9547 2.5898 8.9736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-23T00:00:00.000 0 Electronic spectrum TebupirimfosCONF368 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.3725483 RMSD=6.627e-09 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7643263977 0.5960340361 2.2456339942 0 1.9373014878 0.3734718774 0.3261994212 0 3.2199887801 0.9844926068 -0.3896943032 0 0.7494564376 1.0857048449 -0.5646734905 0 1.920521255 -1.1170454485 -0.2506458113 0 -2.3394142099 -0.7044471524 -1.2388094484 0 -2.6864231783 0.7691764602 0.5930244205 0 -4.5540870792 -0.6240768748 -0.1442248726 0 -5.4767477974 0.6043468415 -0.3050805876 0 -4.7413035064 -1.2246659113 1.2670968759 0 -4.9115941444 -1.6777005035 -1.2027254333 0 -3.102838419 -0.1639243107 -0.2810068779 0 3.6378045073 2.3848286946 -0.2033994746 0 -0.5614510547 0.6553569181 -0.4497582713 0 -1.0722010824 -0.2943659861 -1.3205593664 0 -1.4232213551 1.1756029075 0.5106999441 0 5.1442763088 2.355699301 -0.0249020761 0 3.1691846847 3.1820260088 -1.4098032841 0 1.9083166493 -2.3245715955 0.5687034796 0 0.4845820498 -2.7519784937 0.8667746175 0 -6.5210976045 0.3019411458 -0.1849038035 0 -5.3654541937 1.0489092444 -1.2985894821 0 -5.2455667275 1.3660292149 0.441325128 0 -5.7795220576 -1.5421746831 1.4006413845 0 -4.0992977123 -2.0995136973 1.407587569 0 -4.4982807155 -0.4915845451 2.0381221586 0 -4.7874977174 -1.2855579499 -2.2140707817 0 -5.9544032289 -1.9815523132 -1.0735177003 0 -4.2792360313 -2.5633207596 -1.1143620862 0 3.1629925203 2.7553389564 0.7103145581 0 -0.4400505974 -0.7290917772 -2.0887315355 0 -1.0739259748 1.9213129655 1.2176887954 0 5.6214964079 1.9208948917 -0.9067653811 0 5.5229797118 3.3721878341 0.1108319023 0 5.4147271309 1.7617483349 0.8497610821 0 3.623859994 2.7881141331 -2.3221744452 0 3.4616927133 4.2297085418 -1.2982564374 0 2.0842339519 3.1281285168 -1.5091620677 0 2.4389870223 -3.0608974716 -0.0352356944 0 2.4724685503 -2.1410769128 1.485257966 0 -0.0230570005 -1.9993514243 1.4733190799 0 -0.079222872 -2.9002568917 -0.0564187421 0 0.4940153242 -3.6936152862 1.4233099521 Gaussian 16 23-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C13H23N2O3PS)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7643,.596,2.2456;1.9373,.3735,.3262;3.22,.9845,-.3897;.7495,1.0857,-.5647;1.9205,-1.117,-.2506;-2.3394,-.7044,-1.2388;-2.6864,.7692,.593;-4.5541,-.6241,-.1442;-5.4767,.6043,-.3051;-4.7413,-1.2247,1.2671;-4.9116,-1.6777,-1.2027;-3.1028,-.1639,-.281;3.6378,2.3848,-.2034;-.5615,.6554,-.4498;-1.0722,-.2944,-1.3206;-1.4232,1.1756,.5107;5.1443,2.3557,-.0249;3.1692,3.182,-1.4098;1.9083,-2.3246,.5687;.4846,-2.752,.8668;-6.5211,.3019,-.1849;-5.3655,1.0489,-1.2986;-5.2456,1.366,.4413;-5.7795,-1.5422,1.4006;-4.0993,-2.0995,1.4076;-4.4983,-.4916,2.0381;-4.7875,-1.2856,-2.2141;-5.9544,-1.9816,-1.0735;-4.2792,-2.5633,-1.1144;3.163,2.7553,.7103;-.4401,-.7291,-2.0887;-1.0739,1.9213,1.2177;5.6215,1.9209,-.9068;5.523,3.3722,.1108;5.4147,1.7617,.8498;3.6239,2.7881,-2.3222;3.4617,4.2297,-1.2983;2.0842,3.1281,-1.5092;2.439,-3.0609,-.0352;2.4725,-2.1411,1.4853;-.0231,-1.9994,1.4733;-.0792,-2.9003,-.0564;.494,-3.6936,1.4233; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Tebupirimfos CONF368 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 32 31 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 30.9737634 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1123 A 1003 A 1003 1441 1123 85 85 2006.2221434128 43 43 43 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 -0.0488708609 0.000000 1.940021 0.000000 3.035590 1.590955 0.000000 3.027799 1.646787 2.478788 0.000000 3.031576 1.598335 2.474755 2.514382 0.000000 5.538347 4.679900 5.872008 3.633211 4.392466 0.000000 4.750818 4.648291 5.991477 3.639467 5.049114 2.376467 0.000000 6.864579 6.584416 7.942544 5.588175 6.494220 2.471710 2.443943 0.000000 7.677198 7.444457 8.705452 6.250177 7.595113 3.525288 2.935928 1.544734 0.000000 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8.231806 8.014590 7.714084 6.632231 4.862091 5.962719 6.850085 7.123722 5.522796 7.015755 4.689916 5.833364 7.952549 8.771468 7.369081 8.114025 8.887806 7.593706 2.512091 2.515649 1.772116 1.774152 0.000000 C13H23N2O3PS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.1894609999998 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;6;7;3;4;5;2;1;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nS0P0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9546,.8216,1.9491;-2.006,.3778,.0612;-3.3796,-.1388,-.5533;-1.0125,-.8561,-.3887;-1.5916,1.5185,-.9789;2.4502,-.1791,-1.2556;2.3531,-.9396,.9938;4.5362,-.3662,.0569;5.1192,-1.7468,.4314;4.8271,.6388,1.194;5.1832,.1291,-1.2448;3.0205,-.501,-.088;-4.1465,-1.2457,.044;.3606,-.7241,-.2709;1.1234,-.2908,-1.3441;1.0311,-1.0492,.904;-5.6004,-.8121,.0217;-3.8601,-2.5051,-.7574;-1.2967,2.902,-.6203;.1791,3.0709,-.3171;6.202,-1.6681,.5656;4.9287,-2.4787,-.3593;4.6785,-2.1178,1.3581;5.9074,.7374,1.3349;4.4257,1.6278,.9533;4.3815,.3051,2.1326;4.9942,-.5587,-2.0714;6.2646,.2128,-1.1028;4.7955,1.1071,-1.5367;-3.8103,-1.3636,1.0787;.6471,-.027,-2.2833;.4815,-1.3929,1.7745;-5.9235,-.6241,-1.0053;-6.23,-1.5983,.4467;-5.737,.0997,.6055;-4.1709,-2.3702,-1.7964;-4.4137,-3.3478,-.3341;-2.7948,-2.7391,-.7394;-1.603,3.4745,-1.496;-1.9169,3.1914,.2304;.459,2.4898,.5638;.7902,2.7474,-1.1621;.3933,4.1247,-.1167; 0.5786436 0.1462911 0.1355497 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= 1003 RedAO= T EigKep= 2.43D-06 NBF= 1003 NBsUse= 1003 1.00D-06 EigRej= -1.00D+00 NBFU= 1003 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= 1099 1098 1098 1099 1099 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1584.37850151722 -1584.46689999371 -0.088398476490 -1584.46336029061 0.003539703095 -1584.46926231420 -0.005902023587 -1584.46934123602 -0.000078921820 -1584.46937013909 -0.000028903069 -1584.46937144465 -0.000001305563 -1584.46937157778 -0.000000133133 -1584.46937160822 -0.000000030434 -1584.46937160865 -0.000000000430 -1584.46937160898 -0.000000000337 -1584.46937160889 0.000000000096 -1584.46937161 12 1.579366954796e+03 -7.740535398184e+03 2.570525799227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322079020 LenY= 11320816768 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. 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0.46339 0.46766 0.47161 0.47495 0.48084 0.48485 0.48913 0.49587 0.49618 0.49875 0.50317 0.50990 0.51897 0.52088 0.52385 0.52597 0.53338 0.53831 0.54218 0.54511 0.54744 0.55074 0.55560 0.55704 0.56554 0.56788 0.56965 0.57235 0.57673 0.57996 0.58353 0.58719 0.59281 0.59400 0.59871 0.60577 0.60732 0.60853 0.61213 0.61654 0.61934 0.62632 0.62993 0.63543 0.63574 0.63931 0.64303 0.64713 0.64951 0.65488 0.65770 0.66714 0.66927 0.67660 0.68562 0.68764 0.68981 0.69294 0.69874 0.70320 0.70569 0.71072 0.71211 0.71719 0.72108 0.72666 0.72949 0.73220 0.73470 0.74095 0.74574 0.75348 0.75575 0.75807 0.75989 0.76516 0.76976 0.77144 0.77680 0.79124 0.79308 0.79597 0.79985 0.81003 0.81190 0.82040 0.82209 0.82525 0.83248 0.83444 0.83900 0.84474 0.84611 0.84883 0.85645 0.86228 0.86330 0.86934 0.87450 0.88302 0.88604 0.89385 0.90258 0.90763 0.91295 0.91680 0.91870 0.92750 0.93488 0.94124 0.95039 0.95496 0.95977 0.97072 0.97508 0.97685 0.98584 0.98669 0.99570 1.00159 1.00314 1.00960 1.01282 1.01901 1.02432 1.02558 1.03369 1.03822 1.04735 1.05073 1.05689 1.06306 1.06773 1.07200 1.07478 1.07883 1.08513 1.09239 1.09631 1.10214 1.10678 1.11565 1.11780 1.12473 1.12944 1.13343 1.13869 1.14145 1.14640 1.15186 1.15636 1.16094 1.16147 1.16472 1.17304 1.17852 1.18128 1.18341 1.19156 1.19236 1.19518 1.20019 1.20412 1.20870 1.21130 1.21846 1.22355 1.22769 1.22883 1.23547 1.24094 1.24382 1.25484 1.25796 1.25999 1.26799 1.27147 1.27460 1.28273 1.28331 1.28546 1.29218 1.30093 1.30423 1.31018 1.31509 1.31838 1.32178 1.32621 1.33043 1.34063 1.34671 1.35346 1.35582 1.37090 1.37227 1.37376 1.38307 1.38433 1.38835 1.39248 1.39742 1.40259 1.40723 1.41613 1.42090 1.42727 1.42898 1.43293 1.43678 1.44288 1.45067 1.45711 1.45883 1.46588 1.47264 1.47774 1.48120 1.48684 1.48984 1.49838 1.50052 1.50534 1.50749 1.51511 1.51791 1.52315 1.52931 1.53415 1.54593 1.54930 1.56007 1.56570 1.56784 1.57464 1.57884 1.57970 1.58438 1.59459 1.60066 1.60912 1.61007 1.62252 1.62912 1.63279 1.64362 1.64651 1.66244 1.67278 1.69002 1.69555 1.70881 1.71193 1.72050 1.72329 1.74047 1.75327 1.76490 1.76955 1.77594 1.78504 1.79106 1.80004 1.80891 1.81380 1.81539 1.82232 1.83246 1.83980 1.85292 1.86149 1.86821 1.87414 1.87962 1.88252 1.90068 1.91222 1.91701 1.92026 1.92707 1.93331 1.93876 1.93905 1.95740 1.96002 1.96808 1.98074 1.98592 2.00013 2.00334 2.00856 2.02571 2.03576 2.05481 2.06628 2.07943 2.08582 2.08982 2.09589 2.10649 2.10892 2.11297 2.11390 2.12503 2.13486 2.13950 2.15161 2.15976 2.17374 2.17635 2.18657 2.18731 2.19488 2.20266 2.21617 2.22471 2.22559 2.23100 2.24691 2.26273 2.26625 2.27740 2.29061 2.29824 2.30720 2.30897 2.31873 2.32747 2.33626 2.34548 2.35984 2.36879 2.38759 2.39469 2.41048 2.42258 2.44003 2.45843 2.46810 2.48197 2.49173 2.50966 2.51342 2.54135 2.54905 2.56668 2.58847 2.60380 2.60854 2.63168 2.67341 2.67819 2.69822 2.70990 2.76106 2.76862 2.78183 2.79018 2.79468 2.80288 2.81506 2.82485 2.82592 2.83548 2.84547 2.85118 2.87536 2.88160 2.88562 2.89109 2.90182 2.90756 2.91024 2.91777 2.92537 2.92877 2.93964 2.95410 2.96444 2.96701 2.97132 2.97987 2.99289 3.00086 3.00311 3.01129 3.01600 3.01971 3.02263 3.03470 3.04205 3.05228 3.06646 3.07371 3.08042 3.09135 3.10382 3.10597 3.12256 3.12609 3.12951 3.13262 3.13445 3.14894 3.15489 3.15813 3.16588 3.17239 3.18256 3.18946 3.19926 3.21123 3.22219 3.23112 3.24093 3.24253 3.25116 3.25617 3.25920 3.26258 3.26799 3.28090 3.28415 3.28546 3.29315 3.30044 3.30856 3.31091 3.32979 3.33104 3.34086 3.34661 3.35084 3.35789 3.36630 3.38097 3.39343 3.40594 3.40860 3.42843 3.43883 3.44146 3.44943 3.46858 3.48492 3.50253 3.52980 3.54005 3.55394 3.55575 3.56670 3.57768 3.59429 3.60772 3.61217 3.62107 3.62568 3.63807 3.64463 3.64969 3.65394 3.66005 3.67545 3.68474 3.69548 3.70388 3.72200 3.73804 3.75107 3.76695 3.77344 3.79476 3.79838 3.80765 3.83864 3.84541 3.85232 3.86017 3.86818 3.87159 3.87793 3.88871 3.90481 3.91134 3.92175 3.92725 3.94750 3.95674 3.96862 3.97033 3.97912 3.97935 3.98793 4.00589 4.02781 4.04376 4.05988 4.07390 4.07908 4.10548 4.14182 4.15201 4.16148 4.17054 4.18528 4.20181 4.21375 4.22533 4.24996 4.25386 4.25995 4.27402 4.28113 4.29547 4.29985 4.30200 4.30990 4.31719 4.32231 4.32483 4.33265 4.33785 4.34232 4.34432 4.35097 4.36050 4.36593 4.36807 4.37306 4.37444 4.39295 4.40046 4.40120 4.40571 4.41410 4.42345 4.43448 4.43822 4.44087 4.45927 4.46745 4.48685 4.50653 4.50868 4.51375 4.52027 4.52201 4.52681 4.52978 4.54333 4.55107 4.55530 4.55791 4.56818 4.58377 4.58892 4.59905 4.60266 4.61610 4.62922 4.63570 4.64445 4.64747 4.66034 4.66543 4.69209 4.70037 4.70700 4.71905 4.73933 4.74218 4.75000 4.75693 4.76656 4.77624 4.79912 4.80478 4.83567 4.84188 4.84954 4.85661 4.88176 4.88629 4.91164 4.92360 4.92637 4.95281 4.95876 5.02613 5.11425 5.11801 5.12204 5.15401 5.16443 5.17440 5.19250 5.20720 5.23766 5.25938 5.27229 5.31603 5.33610 5.34532 5.38011 5.39964 5.42662 5.43615 5.45316 5.46955 5.47144 5.47565 5.48228 5.50052 5.51484 5.55250 5.56980 5.58530 5.60614 5.62474 5.66528 5.68415 5.69325 5.73020 5.75407 5.76282 5.76359 5.77315 5.78478 5.78781 5.80921 5.81144 5.81421 5.81887 5.82340 5.83002 5.85944 5.86481 5.89903 5.91569 5.93975 5.94666 5.95769 5.97661 6.00628 6.02905 6.29527 6.30057 6.32047 6.37089 6.41283 6.49463 6.77199 7.00795 7.12238 7.15963 7.20182 7.20537 7.21525 7.22856 7.23653 7.26636 7.27122 7.27244 7.28162 7.28923 7.31073 7.33422 7.34835 7.35488 7.38684 7.40734 7.41871 7.43274 7.45705 7.47100 7.48647 7.51002 7.51968 7.58630 7.61005 7.64724 7.65686 7.66324 7.67999 7.69944 7.70879 7.76022 7.77288 7.77971 7.87608 7.88104 7.89456 7.91174 7.96760 7.97868 7.98041 7.98846 8.01477 8.03330 8.06888 8.10232 8.11433 8.14871 8.19352 8.21731 8.22894 8.24319 8.25151 8.30815 8.35006 8.36078 8.38012 8.38781 8.48204 8.49042 8.51500 8.53785 8.69548 8.74341 8.82649 10.39044 10.43699 10.52319 10.56639 10.71745 10.73525 11.07045 11.14512 11.27289 11.73821 14.26926 14.31717 14.35084 14.38882 14.40580 14.40942 14.44377 14.45181 14.46162 14.56326 14.58495 14.62192 14.67068 14.76465 14.85284 14.89181 14.93089 15.03815 17.50949 17.57283 17.78799 24.20539 24.23662 24.27887 24.38561 24.40886 24.43499 24.48396 24.52567 24.52845 24.54526 25.10746 25.21166 25.58329 36.29972 36.37565 50.17598 50.20731 50.24809 164.42546 189.40471 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.733652 1.205981 -0.459411 -0.685712 -0.492266 -0.841175 -0.942722 -0.426357 -0.420246 -0.429846 -0.214393 0.774722 0.188572 0.676010 0.007630 0.444407 -0.468650 -0.438813 0.083585 -0.512421 0.145950 0.144080 0.163515 0.144846 0.148758 0.161360 0.144520 0.136860 0.145736 0.175424 0.172118 0.180357 0.159398 0.154896 0.147891 0.164037 0.157625 0.169899 0.154993 0.183487 0.197140 0.176215 0.155655 -0.00000 -1.8355 0.1478 -1.2940 2.2506 -130.3884 -127.9726 -144.2567 6.0969 2.6577 -2.4789 3.8175 6.2333 -10.0508 6.0969 2.6577 -2.4789 -79.1895 30.7721 -17.1532 -31.2659 -26.7457 1.9814 -13.9650 -2.4676 -9.8376 9.2112 -8539.1095 -1686.6659 -976.5764 129.9815 45.8127 -1.5628 -31.2397 40.6895 -12.4726 -1754.8712 -1728.8932 -461.2010 -1.3362 3.1506 7.7836 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA ALCAMI 2024-09-24T00:00:00.000 0 Single Point Tebupirimfos CONF368 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1584.4693716 RMSD=2.598e-09 Dipole=0.7716433,-0.0402854,-0.4323993 Quadrupole=1.3425038,6.0196219,-7.3621257,2.822325,-2.3936271,-3.2739082 PG=C01 [X(C13H23N2O3P1S1)] 0 1.7643263977 0.5960340361 2.2456339942 0 1.9373014878 0.3734718774 0.3261994212 0 3.2199887801 0.9844926068 -0.3896943032 0 0.7494564376 1.0857048449 -0.5646734905 0 1.920521255 -1.1170454485 -0.2506458113 0 -2.3394142099 -0.7044471524 -1.2388094484 0 -2.6864231783 0.7691764602 0.5930244205 0 -4.5540870792 -0.6240768748 -0.1442248726 0 -5.4767477974 0.6043468415 -0.3050805876 0 -4.7413035064 -1.2246659113 1.2670968759 0 -4.9115941444 -1.6777005035 -1.2027254333 0 -3.102838419 -0.1639243107 -0.2810068779 0 3.6378045073 2.3848286946 -0.2033994746 0 -0.5614510547 0.6553569181 -0.4497582713 0 -1.0722010824 -0.2943659861 -1.3205593664 0 -1.4232213551 1.1756029075 0.5106999441 0 5.1442763088 2.355699301 -0.0249020761 0 3.1691846847 3.1820260088 -1.4098032841 0 1.9083166493 -2.3245715955 0.5687034796 0 0.4845820498 -2.7519784937 0.8667746175 0 -6.5210976045 0.3019411458 -0.1849038035 0 -5.3654541937 1.0489092444 -1.2985894821 0 -5.2455667275 1.3660292149 0.441325128 0 -5.7795220576 -1.5421746831 1.4006413845 0 -4.0992977123 -2.0995136973 1.407587569 0 -4.4982807155 -0.4915845451 2.0381221586 0 -4.7874977174 -1.2855579499 -2.2140707817 0 -5.9544032289 -1.9815523132 -1.0735177003 0 -4.2792360313 -2.5633207596 -1.1143620862 0 3.1629925203 2.7553389564 0.7103145581 0 -0.4400505974 -0.7290917772 -2.0887315355 0 -1.0739259748 1.9213129655 1.2176887954 0 5.6214964079 1.9208948917 -0.9067653811 0 5.5229797118 3.3721878341 0.1108319023 0 5.4147271309 1.7617483349 0.8497610821 0 3.623859994 2.7881141331 -2.3221744452 0 3.4616927133 4.2297085418 -1.2982564374 0 2.0842339519 3.1281285168 -1.5091620677 0 2.4389870223 -3.0608974716 -0.0352356944 0 2.4724685503 -2.1410769128 1.485257966 0 -0.0230570005 -1.9993514243 1.4733190799 0 -0.079222872 -2.9002568917 -0.0564187421 0 0.4940153242 -3.6936152862 1.4233099521