Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF10 octanol EM64L-G16RevC.01 23-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 78 78 562 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H19ClN3O2)] C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 277.6216999999998 1 1 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.437,-.9943,.4461;-2.6335,.9641,-1.6563;.0508,.8104,-.998;-1.2789,-.7504,.0899;-1.8957,-1.4656,-.8588;-1.267,-2.8494,.6956;-3.232,1.7725,.6035;-2.1405,1.5381,-.4661;-.9522,.6769,-.0382;-3.9498,.495,1.0407;-2.607,2.4575,1.8205;-4.2636,2.7291,-.0069;-.8909,-1.6242,1.0118;1.305,.3826,-.6272;-1.8901,-2.7229,-.4662;1.8795,-.6677,-1.3245;1.993,1.0089,.4027;3.1598,-1.0915,-.9994;3.2664,.5798,.7379;3.8414,-.4672,.0331;-1.6924,2.5195,-.6717;-.6144,.967,.9583;-3.3176,-.1652,1.6361;-4.8028,.7533,1.6711;-4.3424,-.0725,.1949;-3.3881,2.7664,2.5168;-2.0488,3.3537,1.5394;-1.9327,1.8031,2.376;-4.9927,3.024,.7491;-4.8249,2.2736,-.8252;-3.7967,3.6428,-.3831;-3.1043,1.6244,-2.1759;-.3463,-1.326,1.8945;-2.3449,-3.5141,-1.0411;1.3372,-1.1496,-2.1284;1.5522,1.8406,.9387;3.6121,-1.9077,-1.5463;3.8059,1.069,1.5376;-2.3356,-.9977,-1.6523; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6600352/Gau-1855958.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6600352/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triadimenol_RR CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 -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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7305 1.4104 0.9631 1.3947 1.376 1.3386 1.4698 1.3281 1.3172 1.0208 1.32 1.3244 1.5461 1.5292 1.5301 1.5336 1.5286 1.0983 1.0915 1.0908 1.0916 1.0915 1.091 1.0927 1.0916 1.0909 1.0918 1.0928 1.0792 1.3855 1.3879 1.0785 1.3873 1.0828 1.3849 1.0832 1.3857 1.0816 1.387 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 110.3157 116.1224 124.0162 105.965 129.3799 107.2657 120.2992 132.1474 104.8061 113.7353 109.2516 107.1059 109.7756 108.6129 108.1886 113.4994 106.1774 110.3767 116.1449 106.3883 103.8081 108.2313 108.2111 112.3492 113.4979 104.3196 110.263 112.9319 109.5232 112.4304 106.3117 108.4655 106.8229 109.9918 111.7915 112.8744 107.3208 106.6976 107.8846 110.0143 112.5723 111.7824 106.7757 107.3427 108.0934 111.1687 122.2338 126.5961 118.5551 120.7627 120.666 110.7685 122.6564 126.5749 119.7558 120.2217 120.0186 119.7082 120.7969 119.488 119.4046 119.8646 120.729 119.4777 119.8311 120.6882 119.6171 119.3994 120.9828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D94 D95 D96 D97 D98 D99 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 75.5674 -155.6448 -43.7533 -72.2109 164.4021 42.4328 117.2844 -64.1689 173.1902 -12.2515 1.6054 176.1637 -69.1467 50.9856 171.0342 100.3653 -139.5024 -19.4538 -1.5227 178.8881 -172.4937 7.917 -1.1752 178.7014 -174.8348 5.0418 0.8122 -179.6206 0.2414 -179.6293 59.724 -63.7711 -178.7 -177.2475 59.2575 -55.6714 -60.2841 176.2209 61.292 70.5884 -171.1448 -52.5529 -52.153 66.1139 -175.2942 -170.259 -51.9922 66.5997 171.3658 52.2456 -69.6002 -63.2791 177.6006 55.7548 55.0898 -64.0305 174.1237 -173.121 67.927 -53.9643 63.6469 -55.3051 -177.1963 -55.4601 -174.4121 63.6967 65.5565 -54.5871 -171.2021 -167.2218 72.6345 -43.9805 -50.8434 -170.987 72.398 177.9765 -1.3038 -0.5716 -179.8519 -178.5495 0.4961 -0.0336 179.012 0.8203 -179.6561 -179.898 -0.3743 0.3799 179.7587 -178.6782 0.7006 179.8342 -0.478 0.3148 -179.9974 179.5641 -0.1244 0.1907 -179.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 582 A 562 A 889 582 1762.1811360748 39 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= 562 RedAO= T EigKep= 1.35D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 Berny optimization. local minimum Step number 34 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00257 0.00349 0.00409 0.00472 0.00565 0.00846 0.01088 0.01278 0.01507 0.01927 0.02237 0.02258 0.02267 0.02270 0.02275 0.02279 0.02292 0.02310 0.02329 0.02521 0.02697 0.02830 0.03830 0.04520 0.04912 0.05138 0.05282 0.05394 0.05473 0.05597 0.05644 0.05750 0.05774 0.05832 0.06195 0.06639 0.07933 0.08578 0.09183 0.14144 0.15325 0.15425 0.15765 0.15827 0.15952 0.15963 0.15982 0.16005 0.16006 0.16021 0.16028 0.16094 0.16099 0.16201 0.16310 0.16533 0.17125 0.18957 0.19580 0.21908 0.22396 0.22885 0.22968 0.23006 0.23470 0.24411 0.25008 0.25463 0.27568 0.28327 0.29275 0.29605 0.29878 0.31166 0.32395 0.34177 0.34303 0.34503 0.34543 0.34636 0.34691 0.34704 0.34753 0.34813 0.34904 0.35077 0.35566 0.35653 0.35684 0.35801 0.35870 0.36098 0.36196 0.41470 0.43476 0.43943 0.44322 0.46027 0.47449 0.48254 0.48382 0.49127 0.50464 0.51228 0.52170 0.54848 0.56479 0.59826 0.60833 0.64900 0.81372 -4.63390539e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 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 D94 D95 D96 D97 D98 D99 3.33367 2.71632 1.82481 2.66766 2.63852 2.56161 2.79943 2.52856 2.50978 1.93915 2.51952 2.52708 2.93021 2.91013 2.90745 2.91253 2.90700 2.06779 2.06028 2.06438 2.06601 2.06460 2.06565 2.06890 2.06676 2.06598 2.06407 2.06866 2.03851 2.62614 2.62865 2.03919 2.63314 2.04724 2.63130 2.04758 2.62921 2.04580 2.63147 2.04580 1.90142 2.02498 2.14328 1.85094 2.27999 1.86981 2.06983 2.33545 1.83071 1.97060 1.91251 1.86200 1.91611 1.89852 1.90235 1.91370 1.89841 1.91029 2.04404 1.87860 1.81357 1.89642 1.86320 1.95368 1.96903 1.82953 1.95314 1.96555 1.90448 1.94727 1.86644 1.89817 1.87824 1.91255 1.94685 1.95640 1.88124 1.87254 1.89127 1.91855 1.94352 1.93984 1.88658 1.88375 1.88971 1.93909 2.13036 2.21372 2.06357 2.10040 2.11889 1.93372 2.13909 2.21037 2.08566 2.08980 2.10773 2.08313 2.09904 2.10099 2.07611 2.10160 2.10546 2.07842 2.10089 2.10385 2.08057 2.07849 2.12412 2.59337 -1.43427 0.53640 -1.13710 3.01776 0.87500 1.91407 -1.25474 3.04177 -0.21762 0.02989 3.05369 -1.21429 0.84821 2.97766 1.76275 -2.45793 -0.32848 -0.02647 3.11845 -3.02430 0.12063 -0.02366 3.11626 -3.02177 0.11816 0.01223 -3.13290 0.00742 -3.13242 0.92737 -1.24590 3.00398 3.06898 0.89571 -1.13759 -1.15720 2.95272 0.91942 1.20281 -3.01066 -0.93756 -0.93679 1.13292 -3.07717 -3.01702 -0.94731 1.12579 2.98476 0.90298 -1.22146 -1.12478 3.07662 0.95217 0.95310 -1.12869 3.03005 -3.12063 1.07229 -1.03623 1.03187 -1.05840 3.11627 -1.05694 3.13597 1.02745 1.07072 -1.01113 -3.06936 -3.03152 1.16982 -0.88841 -0.96294 -3.04479 1.18016 3.11531 -0.02309 0.00124 -3.13716 -3.12039 0.01419 -0.00690 3.12768 0.00641 -3.13950 -3.13842 -0.00114 0.00475 3.13878 -3.12982 0.00421 3.13531 -0.00860 -0.00196 3.13732 -3.14093 0.00298 0.00824 -3.13104 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 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-0.00025 -0.00017 0.00036 0.00017 -0.00004 -0.00023 -0.00011 -0.00016 -0.00017 0.00040 0.00036 0.00034 0.00015 -0.00006 -0.00031 -0.00052 -0.00007 0.00007 0.00015 0.00030 -0.00019 0.00003 0.00016 0.00001 0.00019 0.00019 0.00021 0.00017 0.00016 0.00018 0.00017 0.00017 0.00019 -0.00010 -0.00009 -0.00013 -0.00005 -0.00005 -0.00008 -0.00002 -0.00001 -0.00005 -0.00013 -0.00016 -0.00012 -0.00013 -0.00016 -0.00012 -0.00018 -0.00021 -0.00017 0.00036 0.00038 0.00031 0.00030 0.00033 0.00026 0.00034 0.00036 0.00030 -0.00012 -0.00010 -0.00011 -0.00014 -0.00012 -0.00013 -0.00013 -0.00012 -0.00012 0.00003 0.00006 -0.00006 -0.00003 -0.00001 0.00000 0.00007 0.00009 0.00000 -0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00005 -0.00001 0.00005 0.00004 0.00006 0.00005 -0.00004 -0.00002 -0.00007 -0.00006 3.33368 2.71623 1.82479 2.66766 2.63853 2.56163 2.79936 2.52856 2.50980 1.93916 2.51953 2.52709 2.93020 2.91011 2.90746 2.91254 2.90705 2.06780 2.06029 2.06439 2.06602 2.06460 2.06565 2.06890 2.06675 2.06599 2.06407 2.06867 2.03851 2.62614 2.62862 2.03919 2.63313 2.04724 2.63131 2.04758 2.62922 2.04580 2.63146 2.04580 1.90135 2.02494 2.14336 1.85095 2.27995 1.86979 2.06980 2.33548 1.83070 1.97063 1.91247 1.86207 1.91610 1.89849 1.90235 1.91367 1.89843 1.91031 2.04406 1.87862 1.81354 1.89641 1.86314 1.95374 1.96910 1.82952 1.95310 1.96556 1.90447 1.94728 1.86644 1.89818 1.87821 1.91256 1.94684 1.95638 1.88126 1.87256 1.89126 1.91851 1.94358 1.93987 1.88655 1.88373 1.88972 1.93909 2.13038 2.21371 2.06355 2.10040 2.11891 1.93374 2.13907 2.21037 2.08565 2.08982 2.10771 2.08312 2.09908 2.10097 2.07611 2.10161 2.10546 2.07843 2.10088 2.10386 2.08056 2.07850 2.12412 2.59369 -1.43394 0.53671 -1.13686 3.01796 0.87525 1.91382 -1.25491 3.04212 -0.21745 0.02985 3.05346 -1.21441 0.84805 2.97749 1.76315 -2.45758 -0.32813 -0.02633 3.11839 -3.02460 0.12011 -0.02374 3.11633 -3.02161 0.11846 0.01204 -3.13286 0.00758 -3.13242 0.92756 -1.24571 3.00419 3.06915 0.89587 -1.13741 -1.15702 2.95289 0.91961 1.20271 -3.01076 -0.93769 -0.93684 1.13287 -3.07725 -3.01704 -0.94733 1.12574 2.98464 0.90282 -1.22159 -1.12491 3.07646 0.95205 0.95292 -1.12890 3.02988 -3.12027 1.07267 -1.03591 1.03218 -1.05807 3.11653 -1.05660 3.13634 1.02775 1.07060 -1.01123 -3.06947 -3.03166 1.16969 -0.88855 -0.96307 -3.04490 1.18004 3.11534 -0.02303 0.00119 -3.13718 -3.12041 0.01419 -0.00683 3.12777 0.00641 -3.13951 -3.13844 -0.00118 0.00472 3.13878 -3.12987 0.00419 3.13536 -0.00856 -0.00189 3.13737 -3.14096 0.00296 0.00817 -3.13110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.001016 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.316317e-08 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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3555 1.4814 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.54 1.5386 1.5412 1.5383 1.0942 1.0903 1.0924 1.0933 1.0925 1.0931 1.0948 1.0937 1.0933 1.0923 1.0947 1.0787 1.3897 1.391 1.0791 1.3934 1.0834 1.3924 1.0835 1.3913 1.0826 1.3925 1.0826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9435 116.0229 122.8009 106.0508 130.6339 107.1323 118.5928 133.8114 104.8922 112.9071 109.579 106.685 109.7851 108.7773 108.9968 109.6471 108.771 109.4513 117.1151 107.6358 103.9102 108.6571 106.7536 111.9374 112.8172 104.8244 111.9064 112.6176 109.1187 111.5702 106.9389 108.7569 107.6151 109.5813 111.5461 112.0935 107.7869 107.2889 108.3616 109.9251 111.3555 111.1449 108.093 107.9312 108.2725 111.1018 122.0609 126.8371 118.234 120.3438 121.4033 110.7941 122.5607 126.6451 119.4994 119.7364 120.7639 119.3547 120.266 120.3781 118.9523 120.413 120.6342 119.0848 120.3721 120.5416 119.2081 119.0887 121.7031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D93 D94 D95 D96 D97 D98 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 148.5893 -82.1776 30.7334 -65.1512 172.9049 50.1336 109.6683 -71.8914 174.2804 -12.4687 1.7126 174.9635 -69.5738 48.5986 170.6076 100.9983 -140.8292 -18.8203 -1.5168 178.6742 -173.2794 6.9116 -1.3558 178.5486 -173.1346 6.7698 0.7006 -179.5017 0.425 -179.4747 53.1343 -71.3847 172.1157 175.8396 51.3205 -65.1791 -66.3024 169.1785 52.6789 68.916 -172.4984 -53.7185 -53.6741 64.9115 -176.3086 -172.8627 -54.2771 64.5028 171.0143 51.7369 -69.9848 -64.4453 176.2773 54.5556 54.6084 -64.669 173.6094 -178.7988 61.4377 -59.3715 59.1219 -60.6416 178.5492 -60.5584 179.6781 58.8688 61.3477 -57.9336 -175.8616 -173.6931 67.0256 -50.9024 -55.1723 -174.4536 67.6184 178.4942 -1.3228 0.0712 -179.7458 -178.7853 0.813 -0.3952 179.2031 0.367 -179.8802 -179.818 -0.0651 0.2721 179.8388 -179.3258 0.2409 179.6402 -0.4926 -0.1121 179.7552 -179.9618 0.1708 0.4722 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0464668456 PCM SMD-Coulomb. 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5.792289 7.192602 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4304;-2.5982,-.1914,1.7752;-.0174,-.8672,1.0036;-.8689,.9222,-.2608;-1.2472,1.8692,.6323;-.3005,2.8944,-1.0606;-3.5591,-.8085,-.3847;-2.3456,-.9363,.5721;-.9696,-.5293,.0176;-3.9563,.6542,-.657;-3.2454,-1.5189,-1.7129;-4.7399,-1.524,.3002;-.2793,1.5775,-1.2675;1.3219,-.7205,.6374;-.9102,3.0472,.1198;2.0553,.3041,1.2235;1.9042,-1.6035,-.2661;3.4025,.4549,.901;3.2483,-1.4535,-.5974;3.9795,-.4242,-.01;-2.2272,-1.996,.8178;-.7566,-1.0118,-.9366;-3.2122,1.1876,-1.253;-4.8908,.6718,-1.2242;-4.1228,1.2048,.2718;-4.1502,-1.5689,-2.3242;-2.896,-2.5434,-1.5482;-2.4884,-.9863,-2.2955;-5.6233,-1.4841,-.3426;-4.992,-1.0528,1.2528;-4.5078,-2.577,.489;-2.1532,-.6272,2.5131;.1412,1.063,-2.1172;-1.1201,3.9798,.6204;1.5756,.9739,1.9269;1.3183,-2.4038,-.7023;3.9882,1.2468,1.3503;3.7188,-2.133,-1.2967;-1.7935,1.5811,1.4518; 0.6429919 0.1624751 0.1479104 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= 578 576 576 577 578 MxSgAt= 39 MxSgA2= 39. 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 -3.65780828e+00 9.54999642e-01 4.44367689e-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 17 8 8 7 7 7 6 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 0.013690786 -0.004814961 0.003538581 -0.005134689 -0.004608944 -0.010716197 -0.003780646 0.005867704 -0.009350664 0.001737958 0.008361512 0.003764233 -0.007043013 0.001817866 -0.014322301 0.002492547 -0.013485367 0.008102481 -0.001872462 0.000689737 0.001347610 0.004652595 0.006645530 0.008007781 -0.004145209 0.006381233 0.007017244 -0.002501379 -0.004503934 0.001748088 0.002213611 0.002032906 0.004356097 -0.003360783 0.003091436 -0.002037414 0.007563970 0.003739888 0.013644365 0.008067772 -0.003035714 0.002478702 -0.006142795 -0.012448513 -0.007646854 -0.002284833 -0.002143708 -0.004090101 -0.001469357 0.004411712 0.002401005 0.001177627 -0.004227693 -0.003068963 0.002100092 0.002991520 0.004187964 -0.007076199 0.002293442 -0.001935226 0.000478227 -0.001803070 -0.001225815 0.000485101 -0.000237067 -0.001419650 0.001358772 -0.000612394 0.000132567 -0.001043266 0.001023665 0.000844523 0.000694481 -0.000002361 -0.002007079 -0.001448656 0.000183224 0.000768036 0.000638390 0.001201425 -0.000950346 0.000902259 -0.001450453 0.000031126 -0.000889469 0.000031379 0.001405806 0.000216804 -0.001400937 -0.001330262 0.001319087 0.001137516 -0.000475449 -0.000167688 -0.000064330 -0.001192115 -0.000080413 0.000407310 -0.000522430 -0.000275819 -0.000023556 -0.000442425 -0.001369207 0.000510987 -0.000178127 -0.001096937 0.000091756 -0.000350941 0.000890880 -0.000510292 -0.000169533 0.000957831 0.000092286 0.000483793 -0.000455970 0.002369258 -0.000828106 0.014322301 0.004392285 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1319.97089844540 -1319.97089968487 -0.000001239465 -1319.97089969183 -0.000000006961 -1319.97089970138 -0.000000009554 -1319.97089970208 -0.000000000695 -1319.97089970225 -0.000000000171 -1319.97089970230 -0.000000000055 -1319.97089970232 -0.000000000020 -1319.97089970 8 1.315152654480e+03 -6.589164829297e+03 2.195807249671e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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) PT209158.800S 2024-12-24T02:05:17.000 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 Cl O O N N N C 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 0.332497 -0.370123 0.064316 0.413715 -0.407193 -0.100664 0.464927 0.535644 -1.232558 -0.631105 -0.597426 -0.569340 -0.004822 -0.176350 0.003176 -0.401741 0.181209 -0.595017 -0.614591 0.824897 0.218120 0.238653 0.162773 0.173653 0.174390 0.169322 0.165385 0.150588 0.166754 0.157162 0.158157 0.343242 0.229298 0.220433 0.171186 0.180786 0.185612 0.186213 0.428822 1.00000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46427 -14.37022 -10.32117 -10.30636 -10.30592 -10.26034 -10.25949 -10.25569 -10.20655 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97820 -0.93588 -0.91133 -0.86025 -0.84234 -0.79686 -0.78365 -0.74290 -0.72124 -0.70591 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57783 -0.57252 -0.56076 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49859 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44235 -0.43378 -0.41342 -0.40241 -0.39901 -0.39675 -0.39398 -0.38514 -0.37752 -0.37071 -0.35938 -0.35613 -0.35214 -0.34972 -0.34267 -0.34143 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08295 -0.04541 -0.04046 -0.02217 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06073 0.06346 0.06497 0.06744 0.07157 0.07550 0.08229 0.08276 0.09019 0.09259 0.09766 0.09984 0.10159 0.10544 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13943 0.14160 0.14340 0.14659 0.14912 0.15024 0.15416 0.16041 0.16182 0.16538 0.17068 0.17287 0.17579 0.17881 0.18223 0.18614 0.18675 0.19039 0.19134 0.19361 0.19705 0.19830 0.19910 0.20758 0.20800 0.21082 0.21418 0.21765 0.21858 0.22012 0.22529 0.22587 0.23091 0.23323 0.23467 0.23829 0.24002 0.24376 0.24725 0.24923 0.25247 0.25360 0.26088 0.26132 0.26591 0.26754 0.27016 0.27827 0.28094 0.28567 0.28609 0.29309 0.29417 0.30139 0.30336 0.30872 0.31255 0.32299 0.32595 0.32651 0.33188 0.33659 0.34084 0.34233 0.34451 0.35305 0.35874 0.36139 0.36594 0.37660 0.38135 0.39068 0.40203 0.40905 0.41224 0.41946 0.42623 0.43660 0.44471 0.44906 0.45450 0.45999 0.46276 0.47190 0.48189 0.49408 0.49749 0.51005 0.51188 0.53005 0.53653 0.54254 0.54480 0.54972 0.55442 0.56171 0.56363 0.57719 0.58036 0.58473 0.59273 0.59490 0.59817 0.60212 0.60560 0.61549 0.62621 0.62835 0.63802 0.64214 0.64777 0.65321 0.65750 0.66199 0.66757 0.67195 0.67870 0.68546 0.68970 0.69763 0.70120 0.70336 0.70609 0.71256 0.71458 0.71893 0.72277 0.72756 0.73461 0.74178 0.74667 0.75877 0.76596 0.77498 0.78082 0.79145 0.79941 0.81383 0.81797 0.82306 0.83102 0.83716 0.84216 0.84666 0.85180 0.85667 0.85975 0.86394 0.86718 0.88036 0.88738 0.90115 0.90168 0.92083 0.92488 0.93248 0.94176 0.94556 0.95026 0.96067 0.97291 0.98348 0.99481 0.99895 1.00929 1.02371 1.03490 1.03950 1.04693 1.05198 1.06277 1.07003 1.08724 1.09670 1.10836 1.12308 1.13784 1.14246 1.15078 1.16911 1.18657 1.19000 1.19659 1.20717 1.21905 1.22956 1.24449 1.24899 1.27455 1.28488 1.29759 1.30175 1.31130 1.32624 1.34552 1.36078 1.37506 1.38726 1.39913 1.41300 1.43798 1.44160 1.45888 1.47071 1.47749 1.48470 1.49576 1.49836 1.50108 1.51193 1.51795 1.53272 1.53655 1.54140 1.55616 1.56112 1.56463 1.58551 1.58755 1.59794 1.60573 1.61066 1.61425 1.63087 1.63347 1.64644 1.65124 1.65763 1.67380 1.68338 1.68473 1.68884 1.70100 1.70635 1.71095 1.71861 1.73197 1.73525 1.73969 1.74638 1.75538 1.75725 1.76513 1.77784 1.79556 1.81189 1.82758 1.83069 1.83571 1.84047 1.84907 1.85763 1.88826 1.89404 1.89758 1.90399 1.91356 1.92444 1.93262 1.94741 1.95952 1.96963 1.98639 1.99741 2.01051 2.02096 2.03057 2.04564 2.04858 2.05422 2.06104 2.07289 2.07952 2.08888 2.10216 2.11415 2.13195 2.14891 2.17004 2.18537 2.19325 2.20845 2.22490 2.23823 2.24952 2.26686 2.26903 2.27993 2.28595 2.29083 2.30318 2.31693 2.36218 2.38417 2.39154 2.40205 2.41634 2.42750 2.42876 2.43610 2.44109 2.45729 2.47962 2.49190 2.51824 2.52478 2.52917 2.53111 2.53369 2.54046 2.55211 2.57494 2.59535 2.60018 2.60292 2.61840 2.62284 2.62711 2.64661 2.65071 2.66760 2.67338 2.68278 2.69029 2.70633 2.71741 2.72993 2.73757 2.74933 2.75452 2.76799 2.77136 2.77277 2.78258 2.78459 2.81142 2.81376 2.82359 2.83966 2.84776 2.86287 2.86714 2.87717 2.88418 2.90690 2.92276 2.92485 2.94164 2.94817 2.98221 2.98936 3.01405 3.02159 3.03791 3.06871 3.07804 3.08260 3.11163 3.12169 3.14679 3.15986 3.16516 3.18507 3.20096 3.20524 3.25398 3.26459 3.28287 3.28583 3.31707 3.34068 3.35997 3.39183 3.43114 3.48812 3.49663 3.60487 3.61616 3.63436 3.65504 3.69267 3.76341 3.76544 3.77683 3.78286 3.79004 3.79565 3.82261 3.83012 3.84898 3.88064 3.89431 3.90395 3.93741 3.95173 3.97373 4.04283 4.12568 4.13107 4.14215 4.14988 4.22475 4.27727 4.29053 4.33359 4.46230 4.74205 4.81645 4.82216 5.09491 5.18301 5.19074 5.42103 5.42749 5.43741 5.64497 5.78342 9.76877 23.55317 23.74936 23.79156 23.81031 23.88055 23.89121 23.91436 23.94771 23.97676 23.98212 24.00114 24.02952 24.07766 24.16119 25.82960 26.11687 26.60336 35.45471 35.48905 35.65718 49.93905 49.96466 215.76041 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 Cl O O N N N C 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 0.336023 -0.351286 0.006015 0.469635 -0.416173 -0.112060 0.582473 0.491789 -1.216631 -0.672718 -0.608833 -0.600707 0.000760 -0.249076 -0.018098 -0.289323 0.118992 -0.577673 -0.608621 0.832223 0.209717 0.251320 0.163302 0.172149 0.176669 0.171449 0.166521 0.149619 0.160811 0.162289 0.152858 0.323973 0.234687 0.225425 0.175235 0.177033 0.189180 0.189932 0.431121 1.00000 -2.78869178e+00 7.93321925e-01 4.44992006e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.0881 2.0164 1.1311 7.4557 -121.7901 -105.4909 -113.7210 -2.7526 -0.5520 13.1264 -8.1228 8.1764 -0.0537 -2.7526 -0.5520 13.1264 -103.4080 30.1256 23.5305 -28.6552 3.1768 0.6906 -12.1779 1.3645 34.7493 8.3541 -7712.5589 -1383.4136 -695.6666 57.2912 59.6590 -99.6324 144.7270 -67.3524 8.2543 -1434.5380 -1342.9565 -388.5405 61.2953 -54.6472 6.7757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9708997 5.091E-9 1.229E-5 -4.0190725,2.9673715,1.051701,4.8508218,3.3863489,9.3957829 C01 [X(C14H19Cl1N3O2)] -2.9096303 -0.0106086 -0.3716425 -0.000000247 0.000014737 -0.000032566 -0.000011793 0.000002458 0.000012110 0.000000102 -0.000008573 -0.000022033 0.000019398 0.000029752 -0.000018081 0.000000619 -0.000017772 -0.000006232 0.000029372 -0.000013322 0.000016802 0.000002814 -0.000009587 0.000012031 -0.000002760 0.000004681 -0.000011038 0.000004168 -0.000027695 0.000019083 0.000005611 -0.000005589 0.000015865 0.000005993 0.000000737 0.000004881 -0.000014133 -0.000013676 -0.000000808 -0.000002867 0.000007644 0.000026029 -0.000006024 0.000011170 -0.000007153 -0.000008852 -0.000002716 0.000011232 -0.000009683 -0.000002884 -0.000007546 -0.000000296 0.000009380 -0.000018410 -0.000013319 0.000007987 -0.000021780 -0.000005792 0.000011519 -0.000027932 0.000012586 0.000006383 -0.000019415 -0.000006877 -0.000003144 -0.000001312 -0.000001972 0.000001942 -0.000003701 0.000011248 -0.000003317 0.000014642 0.000004955 -0.000004185 0.000020138 -0.000003161 -0.000006094 0.000019571 0.000008676 0.000001478 0.000007070 0.000006190 0.000001030 -0.000001937 0.000008929 0.000003412 0.000001643 -0.000001505 -0.000007362 0.000019372 -0.000017620 -0.000007777 0.000017861 -0.000008056 -0.000004960 0.000009803 -0.000009564 -0.000001991 0.000018113 0.000015162 0.000006035 -0.000002060 0.000004869 -0.000004051 0.000014510 -0.000004267 -0.000002312 -0.000010068 0.000000375 0.000006799 -0.000017159 -0.000004994 0.000003734 -0.000017593 0.000004745 0.000013260 -0.000028010 -0.000012028 0.000002871 0.000014077 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; Gaussian 16 GINC-HAMILTON07 APULGAR Optimization triadimenol_RR CONF10 octanol EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; Optimization triadimenol_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 1 2 2 3 3 4 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 8 32 9 14 5 9 13 15 39 13 15 8 10 11 12 9 21 22 23 24 25 26 27 28 29 30 31 33 16 17 34 18 35 19 36 20 37 20 38 1.7641 1.4374 0.9656 1.4117 1.3962 1.3555 1.4814 1.3381 1.3281 1.0262 1.3333 1.3373 1.5506 1.54 1.5386 1.5412 1.5383 1.0942 1.0903 1.0924 1.0933 1.0925 1.0931 1.0948 1.0937 1.0933 1.0923 1.0947 1.0787 1.3897 1.391 1.0791 1.3934 1.0834 1.3924 1.0835 1.3913 1.0826 1.3925 1.0826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 9 5 5 9 4 4 15 13 8 8 8 10 10 11 2 2 2 7 7 9 3 3 3 4 4 8 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 6 3 3 16 5 5 6 14 14 18 14 14 19 16 16 20 17 17 20 1 1 18 2 3 4 4 4 5 5 5 6 7 7 7 7 7 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 32 14 9 13 13 15 39 39 15 10 11 12 11 12 12 7 9 21 9 21 21 4 8 22 8 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 6 33 33 16 17 17 6 34 34 18 35 35 19 36 36 20 37 37 20 38 38 18 19 19 108.9435 116.0229 122.8009 106.0508 130.6339 107.1323 118.5928 133.8114 104.8922 112.9071 109.579 106.685 109.7851 108.7773 108.9968 109.6471 108.771 109.4513 117.1151 107.6358 103.9102 108.6571 106.7536 111.9374 112.8172 104.8244 111.9064 112.6176 109.1187 111.5702 106.9389 108.7569 107.6151 109.5813 111.5461 112.0935 107.7869 107.2889 108.3616 109.9251 111.3555 111.1449 108.093 107.9312 108.2725 111.1018 122.0609 126.8371 118.234 120.3438 121.4033 110.7941 122.5607 126.6451 119.4994 119.7364 120.7639 119.3547 120.266 120.3781 118.9523 120.413 120.6342 119.0848 120.3721 120.5416 119.2081 119.0887 121.7031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D94 D95 D96 D97 D98 D99 32 32 32 14 14 14 9 9 9 9 13 13 5 5 5 13 13 13 5 5 9 9 4 4 39 39 15 15 13 13 10 10 10 11 11 11 12 12 12 8 8 8 11 11 11 12 12 12 8 8 8 10 10 10 12 12 12 8 8 8 10 10 10 11 11 11 2 2 2 7 7 7 21 21 21 3 3 17 17 3 3 16 16 14 14 35 35 14 14 36 36 16 16 37 37 17 17 38 38 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 9 9 9 14 14 5 5 5 5 9 9 9 9 9 9 13 13 13 13 15 15 15 15 13 13 15 15 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 9 21 4 8 22 16 17 15 39 15 39 3 8 22 3 8 22 6 33 6 33 6 34 6 34 4 33 5 34 2 9 21 2 9 21 2 9 21 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 3 4 22 3 4 22 3 4 22 18 35 18 35 19 36 19 36 20 37 20 37 20 38 20 38 1 19 1 19 1 18 1 18 148.5893 -82.1776 30.7334 -65.1512 172.9049 50.1336 109.6683 -71.8914 174.2804 -12.4687 1.7126 174.9635 -69.5738 48.5986 170.6076 100.9983 -140.8292 -18.8203 -1.5168 178.6742 -173.2794 6.9116 -1.3558 178.5486 -173.1346 6.7698 0.7006 -179.5017 0.425 -179.4747 53.1343 -71.3847 172.1157 175.8396 51.3205 -65.1791 -66.3024 169.1785 52.6789 68.916 -172.4984 -53.7185 -53.6741 64.9115 -176.3086 -172.8627 -54.2771 64.5028 171.0143 51.7369 -69.9848 -64.4453 176.2773 54.5556 54.6084 -64.669 173.6094 -178.7988 61.4377 -59.3715 59.1219 -60.6416 178.5492 -60.5584 179.6781 58.8688 61.3477 -57.9336 -175.8616 -173.6931 67.0256 -50.9024 -55.1723 -174.4536 67.6184 178.4942 -1.3228 0.0712 -179.7458 -178.7853 0.813 -0.3952 179.2031 0.367 -179.8802 -179.818 -0.0651 0.2721 179.8388 -179.3258 0.2409 179.6402 -0.4926 -0.1121 179.7552 -179.9618 0.1708 0.4722 -179.3952 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00252 0.00339 0.00409 0.00432 0.00470 0.00655 0.00818 0.01019 0.01076 0.01374 0.01761 0.01797 0.01859 0.02093 0.02205 0.02450 0.02577 0.02695 0.02741 0.02927 0.02958 0.03035 0.04197 0.04406 0.04537 0.04554 0.04563 0.04636 0.04696 0.04815 0.04992 0.05150 0.05292 0.05905 0.06322 0.06581 0.07223 0.07311 0.08401 0.09457 0.10759 0.11080 0.11238 0.11694 0.11914 0.11923 0.11939 0.12383 0.12479 0.13677 0.14237 0.14453 0.14620 0.14859 0.15440 0.15544 0.15850 0.16325 0.17519 0.17969 0.18109 0.18195 0.19095 0.19685 0.20557 0.22154 0.22451 0.23363 0.24456 0.25265 0.25438 0.25912 0.26764 0.27317 0.28060 0.29770 0.30257 0.32108 0.32993 0.33063 0.33157 0.33311 0.33449 0.33487 0.33820 0.33948 0.34146 0.34182 0.34385 0.35032 0.35884 0.36145 0.36214 0.36339 0.37328 0.37537 0.37967 0.39511 0.41258 0.41373 0.41930 0.42451 0.45587 0.46589 0.46701 0.47345 0.49484 0.50937 0.51069 0.52064 0.58624 Angle between quadratic step and forces= 72.88 degrees. 1 2 0.00056168 0.00000017 0.00000009 0.00000001 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 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 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 D94 D95 D96 D97 D98 D99 3.33367 2.71632 1.82481 2.66766 2.63852 2.56161 2.79943 2.52856 2.50978 1.93915 2.51952 2.52708 2.93021 2.91013 2.90745 2.91253 2.90700 2.06779 2.06028 2.06438 2.06601 2.06460 2.06565 2.06890 2.06676 2.06598 2.06407 2.06866 2.03851 2.62614 2.62865 2.03919 2.63314 2.04724 2.63130 2.04758 2.62921 2.04580 2.63147 2.04580 1.90142 2.02498 2.14328 1.85094 2.27999 1.86981 2.06983 2.33545 1.83071 1.97060 1.91251 1.86200 1.91611 1.89852 1.90235 1.91370 1.89841 1.91029 2.04404 1.87860 1.81357 1.89642 1.86320 1.95368 1.96903 1.82953 1.95314 1.96555 1.90448 1.94727 1.86644 1.89817 1.87824 1.91255 1.94685 1.95640 1.88124 1.87254 1.89127 1.91855 1.94352 1.93984 1.88658 1.88375 1.88971 1.93909 2.13036 2.21372 2.06357 2.10040 2.11889 1.93372 2.13909 2.21037 2.08566 2.08980 2.10773 2.08313 2.09904 2.10099 2.07611 2.10160 2.10546 2.07842 2.10089 2.10385 2.08057 2.07849 2.12412 2.59337 -1.43427 0.53640 -1.13710 3.01776 0.87500 1.91407 -1.25474 3.04177 -0.21762 0.02989 3.05369 -1.21429 0.84821 2.97766 1.76275 -2.45793 -0.32848 -0.02647 3.11845 -3.02430 0.12063 -0.02366 3.11626 -3.02177 0.11816 0.01223 -3.13290 0.00742 -3.13242 0.92737 -1.24590 3.00398 3.06898 0.89571 -1.13759 -1.15720 2.95272 0.91942 1.20281 -3.01066 -0.93756 -0.93679 1.13292 -3.07717 -3.01702 -0.94731 1.12579 2.98476 0.90298 -1.22146 -1.12478 3.07662 0.95217 0.95310 -1.12869 3.03005 -3.12063 1.07229 -1.03623 1.03187 -1.05840 3.11627 -1.05694 3.13597 1.02745 1.07072 -1.01113 -3.06936 -3.03152 1.16982 -0.88841 -0.96294 -3.04479 1.18016 3.11531 -0.02309 0.00124 -3.13716 -3.12039 0.01419 -0.00690 3.12768 0.00641 -3.13950 -3.13842 -0.00114 0.00475 3.13878 -3.12982 0.00421 3.13531 -0.00860 -0.00196 3.13732 -3.14093 0.00298 0.00824 -3.13104 -0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00009 -0.00000 0.00005 -0.00003 0.00002 -0.00012 0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00019 -0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00011 0.00009 0.00003 -0.00008 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00013 0.00007 0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00009 0.00009 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00092 0.00094 0.00091 0.00014 0.00015 0.00020 -0.00051 -0.00047 0.00032 -0.00005 -0.00004 -0.00041 0.00026 0.00012 0.00018 0.00072 0.00058 0.00064 0.00012 -0.00004 -0.00029 -0.00045 -0.00006 0.00005 0.00040 0.00050 -0.00015 0.00002 0.00012 0.00001 0.00042 0.00044 0.00044 0.00042 0.00045 0.00044 0.00042 0.00044 0.00044 -0.00010 -0.00009 -0.00015 -0.00003 -0.00002 -0.00008 0.00000 0.00001 -0.00005 -0.00009 -0.00012 -0.00006 -0.00006 -0.00009 -0.00003 -0.00014 -0.00017 -0.00011 0.00059 0.00062 0.00050 0.00050 0.00053 0.00041 0.00051 0.00054 0.00042 -0.00045 -0.00038 -0.00047 -0.00045 -0.00038 -0.00046 -0.00043 -0.00036 -0.00045 0.00002 0.00008 -0.00001 0.00005 -0.00000 0.00004 0.00003 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 -0.00003 0.00000 -0.00007 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00009 -0.00000 0.00005 -0.00003 0.00002 -0.00012 0.00002 0.00002 -0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00004 0.00006 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00019 -0.00002 0.00005 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00007 -0.00011 0.00009 0.00003 -0.00008 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00013 0.00007 0.00007 0.00003 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00003 -0.00003 0.00003 -0.00002 -0.00004 0.00002 0.00003 -0.00001 -0.00009 0.00009 0.00001 -0.00002 -0.00003 0.00004 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00092 0.00094 0.00091 0.00014 0.00015 0.00020 -0.00051 -0.00047 0.00032 -0.00005 -0.00004 -0.00041 0.00026 0.00012 0.00018 0.00072 0.00058 0.00064 0.00012 -0.00004 -0.00029 -0.00045 -0.00006 0.00005 0.00040 0.00050 -0.00015 0.00002 0.00012 0.00001 0.00042 0.00044 0.00044 0.00042 0.00045 0.00044 0.00042 0.00044 0.00044 -0.00010 -0.00009 -0.00015 -0.00003 -0.00002 -0.00008 0.00000 0.00001 -0.00005 -0.00009 -0.00012 -0.00006 -0.00006 -0.00009 -0.00003 -0.00014 -0.00017 -0.00011 0.00059 0.00062 0.00050 0.00050 0.00053 0.00041 0.00051 0.00054 0.00042 -0.00045 -0.00038 -0.00047 -0.00045 -0.00038 -0.00046 -0.00043 -0.00036 -0.00045 0.00002 0.00008 -0.00001 0.00005 -0.00000 0.00004 0.00003 0.00007 -0.00001 -0.00001 -0.00007 -0.00007 -0.00003 0.00000 -0.00007 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 3.33364 2.71624 1.82480 2.66771 2.63850 2.56164 2.79931 2.52858 2.50981 1.93914 2.51953 2.52710 2.93018 2.91013 2.90745 2.91257 2.90706 2.06780 2.06028 2.06438 2.06602 2.06461 2.06565 2.06890 2.06676 2.06599 2.06407 2.06867 2.03851 2.62614 2.62863 2.03919 2.63312 2.04724 2.63129 2.04758 2.62923 2.04580 2.63148 2.04580 1.90123 2.02496 2.14333 1.85094 2.27998 1.86979 2.06982 2.33543 1.83070 1.97067 1.91240 1.86210 1.91614 1.89844 1.90235 1.91371 1.89837 1.91029 2.04408 1.87860 1.81356 1.89640 1.86307 1.95374 1.96910 1.82956 1.95313 1.96557 1.90446 1.94725 1.86645 1.89820 1.87821 1.91258 1.94682 1.95637 1.88126 1.87257 1.89125 1.91847 1.94361 1.93986 1.88656 1.88372 1.88975 1.93910 2.13035 2.21373 2.06356 2.10040 2.11890 1.93374 2.13907 2.21037 2.08566 2.08982 2.10770 2.08312 2.09903 2.10102 2.07611 2.10160 2.10547 2.07844 2.10088 2.10384 2.08057 2.07851 2.12410 2.59430 -1.43333 0.53731 -1.13696 3.01791 0.87520 1.91357 -1.25521 3.04209 -0.21767 0.02986 3.05328 -1.21403 0.84833 2.97784 1.76347 -2.45735 -0.32784 -0.02636 3.11841 -3.02459 0.12018 -0.02372 3.11631 -3.02137 0.11866 0.01208 -3.13288 0.00754 -3.13241 0.92779 -1.24545 3.00442 3.06940 0.89616 -1.13715 -1.15678 2.95317 0.91986 1.20271 -3.01076 -0.93772 -0.93682 1.13290 -3.07724 -3.01702 -0.94730 1.12574 2.98467 0.90286 -1.22152 -1.12484 3.07653 0.95215 0.95296 -1.12885 3.02995 -3.12004 1.07291 -1.03573 1.03237 -1.05787 3.11668 -1.05643 3.13651 1.02787 1.07027 -1.01151 -3.06983 -3.03196 1.16944 -0.88888 -0.96337 -3.04515 1.17972 3.11534 -0.02301 0.00123 -3.13711 -3.12040 0.01423 -0.00687 3.12775 0.00639 -3.13951 -3.13848 -0.00120 0.00472 3.13878 -3.12989 0.00417 3.13533 -0.00858 -0.00194 3.13733 -3.14092 0.00299 0.00822 -3.13106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000006 0.002834 0.000562 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.060897e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.2852471428 39 39 39 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 -0.0474876137 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.569128 0.000000 5.911205 2.777159 0.000000 6.654284 2.894107 2.350601 0.000000 7.318900 2.716123 3.022917 1.355548 0.000000 6.780303 4.779486 4.300076 2.202854 2.193910 0.000000 9.259132 2.443221 3.804441 3.201239 3.680902 4.978689 0.000000 8.120495 1.437415 2.368789 2.515630 3.013433 4.639271 1.550601 0.000000 6.673319 2.419845 1.411665 1.481397 2.491528 3.651365 2.635363 1.538316 0.000000 9.681815 2.911189 4.537242 3.124252 3.236887 4.306569 1.539976 2.575811 3.282697 0.000000 9.110253 3.787897 4.268900 3.703453 4.579500 5.345648 1.538559 2.523974 3.025438 2.518473 0.000000 10.526973 2.922037 4.819521 4.613413 4.880862 6.409615 1.541247 2.480345 3.909538 2.504989 2.507268 0.000000 6.286441 4.214719 3.347034 1.338055 2.151952 1.333270 4.150778 3.737995 2.562543 3.839913 4.310873 5.654522 0.000000 4.515337 4.116098 1.396247 2.881821 3.647930 4.310856 4.987640 3.674441 2.381556 5.605797 5.198241 6.124149 3.387274 0.000000 7.384045 4.009738 4.111006 2.159189 1.328121 1.337271 4.705052 4.258292 3.578448 3.950745 5.446199 5.966151 2.117154 4.409773 0.000000 4.022172 4.712245 2.390943 3.337041 3.702139 4.180486 5.945201 4.618524 3.361361 6.308571 6.327965 7.097141 3.643759 1.389691 4.187706 0.000000 4.021990 5.141267 2.418016 3.750835 4.774719 5.071783 5.522032 4.382714 3.081055 6.292432 5.349592 6.668646 3.986112 1.391020 5.449609 2.425011 0.000000 2.728237 6.098376 3.668007 4.451117 4.867463 4.848811 7.191128 5.923158 4.567724 7.524521 7.410977 8.400919 4.417957 2.404126 5.092087 1.393400 2.800740 0.000000 2.727586 6.434577 3.683981 4.765317 5.723830 5.631445 6.841129 5.738166 4.361527 7.506774 6.589096 8.038767 4.698975 2.402656 6.169579 2.797863 1.392422 2.431293 0.000000 1.764105 6.819600 4.147125 5.038043 5.743739 5.516795 7.557591 6.372372 4.950242 8.034759 7.503088 8.793916 4.870881 2.751238 5.998016 2.398807 2.400630 1.391319 1.392516 0.000000 8.198886 2.076305 2.488367 3.394753 3.991818 5.581868 2.151695 1.094229 2.091189 3.491158 2.769222 2.608475 4.573020 3.775714 5.258855 4.878053 4.289228 6.140654 5.681395 6.455907 0.000000 6.505332 3.379084 2.081209 2.051746 3.316947 3.934768 2.863448 2.192383 1.090256 3.618189 2.655863 4.202182 2.653653 2.623499 4.197005 3.782144 2.807052 4.777694 4.043468 4.861526 2.491787 0.000000 9.044574 3.383551 4.418203 2.558523 2.807087 3.380585 2.204285 2.931383 3.097013 1.092423 2.745544 3.478410 2.958665 5.269989 3.262134 5.887265 5.911099 6.995010 7.010204 7.474122 3.923471 3.311676 0.000000 10.641216 3.872624 5.575019 4.143270 4.260938 5.102732 2.160943 3.505823 4.284919 1.093288 2.783091 2.677356 4.699733 6.633404 4.826344 7.373908 7.229540 8.563975 8.435303 9.019789 4.287350 4.473073 1.756305 0.000000 9.934681 2.556107 4.656446 3.309330 2.973265 4.386409 2.191408 2.798729 3.607547 1.092540 3.482469 2.797825 4.156986 5.786685 3.706541 6.315537 6.670841 7.588678 7.883846 8.269199 3.759817 4.207666 1.776117 1.764046 0.000000 10.101633 4.594726 5.352194 4.607632 5.384083 6.028134 2.165480 3.470672 4.084246 2.785542 1.093095 2.690290 5.098994 6.279717 6.146429 7.389339 6.394681 8.458154 7.598172 8.529741 3.708414 3.708350 3.102533 2.603729 3.799140 0.000000 8.953709 4.082380 4.196122 4.216275 5.190737 6.045206 2.191574 2.716899 3.196786 3.484637 1.094814 2.802824 4.889512 5.088307 6.162779 6.348719 5.056584 7.393212 6.312232 7.357242 2.518908 2.701237 3.755967 3.797556 4.343510 1.767662 0.000000 8.414454 4.149084 4.123603 3.225760 4.273915 4.623024 2.197520 2.871657 2.804729 2.744147 1.093683 3.477977 3.536940 4.815783 4.959158 5.890189 4.877966 6.855504 6.001005 6.882819 3.283383 2.201493 2.517234 3.109388 3.750088 1.761131 1.774582 0.000000 11.374671 3.912458 5.798131 5.329285 5.598622 6.929586 2.172360 3.446764 4.764259 2.729444 2.744697 1.093270 6.227853 7.055467 6.554318 8.038109 7.528797 9.315079 8.875278 9.666773 3.625165 4.925437 3.712145 2.441610 3.139866 2.470640 3.164426 3.726785 0.000000 10.837017 2.597152 4.984275 4.815796 4.790244 6.553098 2.189644 2.735057 4.240229 2.762982 3.473272 1.092261 5.956469 6.352570 5.895316 7.176830 7.082927 8.536064 8.454958 9.081687 2.953459 4.767957 3.803459 3.019942 2.610447 3.710855 3.802752 4.343181 1.769175 0.000000 10.496246 3.315448 4.832359 5.103778 5.515494 7.073888 2.188840 2.715527 4.115117 3.472507 2.749858 1.094690 6.182646 6.120005 6.686608 7.205200 6.529276 8.481446 7.911971 8.770237 2.376268 4.307353 4.345764 3.692780 3.807534 3.009747 2.597947 3.789731 1.769325 1.772334 0.000000 8.379148 0.965645 2.626319 3.426982 3.254233 5.348396 3.225915 1.974803 2.763616 3.865575 4.454997 3.520249 4.760703 3.950087 4.557833 4.499072 5.013883 5.885131 6.287553 6.634461 2.180171 3.741412 4.312560 4.811342 3.501249 5.317359 4.551673 4.833642 4.575043 3.135032 3.666469 0.000000 5.935291 4.922269 3.672860 2.118120 3.183931 2.160057 4.494014 4.172983 2.885637 4.369055 4.277699 6.030081 1.078733 3.487540 3.169632 3.924267 3.693855 4.485006 4.277454 4.624301 4.856045 2.550463 3.465203 5.125574 4.889731 5.038403 4.749132 3.338609 6.547214 6.494894 6.454097 5.436941 0.000000 8.070073 4.573523 4.985580 3.191946 2.114470 2.162246 5.466897 5.066777 4.551714 4.553611 6.340114 6.595260 3.168880 5.296890 1.079092 4.894657 6.411326 5.740838 7.077201 6.767437 6.080714 5.241409 3.960121 5.344459 4.103486 6.974236 7.099888 5.919183 7.145619 6.381125 7.381450 5.086646 4.194406 0.000000 4.886567 4.336047 2.603829 3.280841 3.231997 4.016601 5.906360 4.567250 3.518939 6.113939 6.534837 6.983613 3.742880 2.144390 3.707188 1.083352 3.400070 2.158584 3.881070 3.388990 4.950953 4.193084 5.751513 7.199607 5.938352 7.571139 6.666563 6.179620 7.938258 6.906154 7.189165 4.100057 4.291893 4.243701 0.000000 4.881254 5.135394 2.656215 4.005108 5.159617 5.551596 5.141435 4.147513 3.044100 6.097090 4.757243 6.203313 4.326963 2.151346 5.946029 3.403641 1.083531 3.884174 2.153792 3.388178 3.879167 2.509565 5.807467 6.948702 6.601246 5.764693 4.300645 4.363369 7.011493 6.742999 5.949189 5.054334 3.925043 6.960296 4.288153 0.000000 2.869041 6.754998 4.542512 5.127587 5.320988 5.188438 8.012239 6.744514 5.432354 8.215564 8.328100 9.217381 5.017384 3.389344 5.361913 2.154263 3.883311 1.082591 3.410676 2.154713 7.030735 5.731039 7.656776 9.262570 8.182519 9.362875 8.376126 7.760528 10.134328 9.270500 9.356590 6.525369 5.182354 5.839265 2.495579 4.966747 0.000000 2.865809 7.287710 4.566463 5.608334 6.663279 6.440870 7.453359 6.457619 5.126395 8.190461 7.003540 8.629614 5.454654 3.388279 7.089956 3.880419 2.152949 3.409846 1.082591 2.154820 6.312275 4.627748 7.685445 9.055187 8.665506 7.955758 6.632287 6.390782 9.413046 9.140275 8.429859 7.159696 4.866841 8.028417 4.963645 2.487744 4.301369 0.000000 7.919609 1.973257 3.057686 2.054729 1.026152 3.204046 3.492860 2.723196 2.681303 3.159688 4.661880 4.432699 3.112381 3.958132 2.168839 4.061569 5.173547 5.345090 6.231191 6.283734 3.658647 3.674557 3.079452 4.192905 2.638072 5.452913 5.217909 4.595270 5.223224 4.148162 5.058076 2.476337 4.092575 2.626506 3.456177 5.495725 5.792289 7.192602 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4304;-2.5982,-.1914,1.7752;-.0174,-.8672,1.0036;-.8689,.9222,-.2608;-1.2472,1.8692,.6323;-.3005,2.8944,-1.0606;-3.5591,-.8085,-.3847;-2.3456,-.9363,.5721;-.9696,-.5293,.0176;-3.9563,.6542,-.657;-3.2454,-1.5189,-1.7129;-4.7399,-1.524,.3002;-.2793,1.5775,-1.2675;1.3219,-.7205,.6374;-.9102,3.0472,.1198;2.0553,.3041,1.2235;1.9042,-1.6035,-.2661;3.4025,.4549,.901;3.2483,-1.4535,-.5974;3.9795,-.4242,-.01;-2.2272,-1.996,.8178;-.7566,-1.0118,-.9366;-3.2122,1.1876,-1.253;-4.8908,.6718,-1.2242;-4.1228,1.2048,.2718;-4.1502,-1.5689,-2.3242;-2.896,-2.5434,-1.5482;-2.4884,-.9863,-2.2955;-5.6233,-1.4841,-.3426;-4.992,-1.0528,1.2528;-4.5078,-2.577,.489;-2.1532,-.6272,2.5131;.1412,1.063,-2.1172;-1.1201,3.9798,.6204;1.5756,.9739,1.9269;1.3183,-2.4038,-.7023;3.9882,1.2468,1.3503;3.7188,-2.133,-1.2967;-1.7935,1.5811,1.4518; 0.6429919 0.1624751 0.1479104 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089970219 -1319.97089970 1 1.315152654646e+03 -6.589164827716e+03 2.195807247924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 1.97D+02 6.97D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 2.77D+01 1.35D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 2.25D-01 4.58D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 8.12D-04 3.04D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 2.22D-06 2.03D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.91D-09 9.17D-06. 38 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.07D-12 2.65D-07. 4 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 6.64D-15 6.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.63D-15 Solved reduced A of dimension 728 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.293 11.862 258.368 -22.869 20.725 228.434 314.018 15.137 292.400 -32.313 26.984 268.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67945.900S 2024-12-24T04:28:01.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46427 -14.37022 -10.32117 -10.30636 -10.30592 -10.26034 -10.25949 -10.25569 -10.20655 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97820 -0.93588 -0.91133 -0.86025 -0.84234 -0.79686 -0.78365 -0.74290 -0.72124 -0.70591 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57783 -0.57252 -0.56076 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49859 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44235 -0.43378 -0.41342 -0.40241 -0.39901 -0.39675 -0.39398 -0.38514 -0.37752 -0.37071 -0.35938 -0.35613 -0.35214 -0.34972 -0.34267 -0.34143 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08295 -0.04541 -0.04046 -0.02217 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06073 0.06346 0.06497 0.06744 0.07157 0.07550 0.08229 0.08276 0.09019 0.09259 0.09766 0.09984 0.10159 0.10544 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13943 0.14160 0.14340 0.14659 0.14912 0.15024 0.15416 0.16041 0.16182 0.16538 0.17068 0.17287 0.17579 0.17881 0.18223 0.18614 0.18675 0.19039 0.19134 0.19361 0.19705 0.19830 0.19910 0.20758 0.20800 0.21082 0.21418 0.21765 0.21858 0.22012 0.22529 0.22587 0.23091 0.23323 0.23467 0.23829 0.24002 0.24376 0.24725 0.24923 0.25247 0.25360 0.26088 0.26132 0.26591 0.26754 0.27016 0.27827 0.28094 0.28567 0.28609 0.29309 0.29417 0.30139 0.30336 0.30872 0.31255 0.32299 0.32595 0.32651 0.33188 0.33659 0.34084 0.34233 0.34451 0.35305 0.35874 0.36139 0.36594 0.37660 0.38135 0.39068 0.40203 0.40905 0.41224 0.41946 0.42623 0.43660 0.44471 0.44906 0.45450 0.45999 0.46276 0.47190 0.48189 0.49408 0.49749 0.51005 0.51188 0.53005 0.53653 0.54254 0.54480 0.54972 0.55442 0.56171 0.56363 0.57719 0.58036 0.58473 0.59273 0.59490 0.59817 0.60212 0.60560 0.61549 0.62621 0.62835 0.63802 0.64214 0.64777 0.65321 0.65750 0.66199 0.66757 0.67195 0.67870 0.68546 0.68970 0.69763 0.70120 0.70336 0.70609 0.71256 0.71458 0.71893 0.72277 0.72756 0.73461 0.74178 0.74667 0.75877 0.76596 0.77498 0.78082 0.79145 0.79941 0.81383 0.81797 0.82306 0.83102 0.83716 0.84216 0.84666 0.85180 0.85667 0.85975 0.86394 0.86718 0.88036 0.88738 0.90115 0.90168 0.92083 0.92488 0.93248 0.94176 0.94556 0.95026 0.96067 0.97291 0.98348 0.99481 0.99895 1.00929 1.02371 1.03490 1.03950 1.04693 1.05198 1.06277 1.07003 1.08724 1.09670 1.10836 1.12308 1.13784 1.14246 1.15078 1.16911 1.18657 1.19000 1.19659 1.20717 1.21905 1.22956 1.24449 1.24899 1.27455 1.28488 1.29759 1.30175 1.31130 1.32624 1.34552 1.36078 1.37506 1.38726 1.39913 1.41300 1.43798 1.44160 1.45888 1.47071 1.47749 1.48470 1.49576 1.49836 1.50108 1.51193 1.51795 1.53272 1.53655 1.54140 1.55616 1.56112 1.56463 1.58551 1.58755 1.59794 1.60573 1.61066 1.61425 1.63087 1.63347 1.64644 1.65124 1.65763 1.67380 1.68338 1.68473 1.68884 1.70100 1.70635 1.71095 1.71861 1.73197 1.73525 1.73969 1.74638 1.75538 1.75725 1.76513 1.77784 1.79556 1.81189 1.82758 1.83069 1.83571 1.84047 1.84907 1.85763 1.88826 1.89404 1.89758 1.90399 1.91356 1.92444 1.93262 1.94741 1.95952 1.96963 1.98639 1.99741 2.01051 2.02096 2.03057 2.04564 2.04858 2.05422 2.06104 2.07289 2.07952 2.08888 2.10216 2.11415 2.13195 2.14891 2.17004 2.18537 2.19325 2.20845 2.22490 2.23823 2.24952 2.26686 2.26903 2.27993 2.28595 2.29083 2.30318 2.31693 2.36218 2.38417 2.39154 2.40205 2.41634 2.42750 2.42876 2.43610 2.44109 2.45729 2.47962 2.49190 2.51824 2.52478 2.52917 2.53111 2.53369 2.54046 2.55211 2.57494 2.59535 2.60018 2.60292 2.61840 2.62284 2.62711 2.64661 2.65071 2.66760 2.67338 2.68278 2.69029 2.70633 2.71741 2.72993 2.73757 2.74933 2.75452 2.76799 2.77136 2.77277 2.78258 2.78459 2.81142 2.81376 2.82359 2.83966 2.84776 2.86287 2.86714 2.87717 2.88418 2.90690 2.92276 2.92485 2.94164 2.94817 2.98221 2.98936 3.01405 3.02159 3.03791 3.06871 3.07804 3.08260 3.11163 3.12169 3.14679 3.15986 3.16516 3.18507 3.20096 3.20524 3.25398 3.26459 3.28287 3.28583 3.31707 3.34068 3.35997 3.39183 3.43114 3.48812 3.49663 3.60487 3.61616 3.63436 3.65504 3.69267 3.76341 3.76544 3.77683 3.78286 3.79004 3.79565 3.82261 3.83012 3.84898 3.88064 3.89431 3.90395 3.93741 3.95173 3.97373 4.04283 4.12568 4.13107 4.14215 4.14988 4.22475 4.27727 4.29053 4.33359 4.46230 4.74205 4.81645 4.82216 5.09491 5.18301 5.19074 5.42103 5.42749 5.43741 5.64497 5.78342 9.76877 23.55317 23.74936 23.79156 23.81031 23.88055 23.89121 23.91436 23.94771 23.97676 23.98212 24.00114 24.02952 24.07766 24.16119 25.82960 26.11687 26.60336 35.45471 35.48905 35.65718 49.93905 49.96466 215.76041 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 Cl O O N N N C 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 0.336022 -0.351286 0.006015 0.469635 -0.416173 -0.112060 0.582473 0.491788 -1.216631 -0.672718 -0.608833 -0.600707 0.000761 -0.249076 -0.018098 -0.289323 0.118992 -0.577673 -0.608621 0.832224 0.209717 0.251320 0.163302 0.172149 0.176669 0.171449 0.166521 0.149619 0.160811 0.162289 0.152858 0.323973 0.234687 0.225425 0.175235 0.177033 0.189180 0.189932 0.431121 1.00000 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 Cl O O N N N C C C C C C C C C C C C C C 0.336022 -0.027313 0.006015 0.469635 0.014948 -0.112060 0.582473 0.701506 -0.965311 -0.160597 -0.121244 -0.124750 0.235447 -0.249076 0.207328 -0.114089 0.296025 -0.388493 -0.418689 0.832224 1.00000 -2.78869081e+00 7.93322788e-01 4.44991596e-01 2.99293264e+02 1.18616352e+01 2.58368300e+02 -2.28692302e+01 2.07254733e+01 2.28434014e+02 -8.0392 -0.0013 -0.0007 0.0015 10.4244 17.4934 30.9835 40.3083 46.0016 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.5779 39.6859 45.1782 63.5357 84.2641 101.3886 123.1034 128.2955 171.6195 196.3556 221.1339 249.5897 272.3825 289.7302 296.3475 312.7226 329.4776 335.2544 344.6157 378.8743 388.6170 406.2575 411.3593 428.5519 444.3903 464.7975 485.2725 545.5856 553.3076 610.5306 641.9388 649.8515 655.6921 688.4609 727.2444 732.5375 775.7048 815.8217 829.7741 847.7147 864.7383 906.1242 911.8280 939.7161 947.3149 951.3674 965.0860 966.8490 977.5544 984.9714 986.1356 1026.0518 1030.9897 1048.4079 1058.1085 1066.4543 1091.5333 1092.1319 1127.6210 1128.9949 1175.0059 1187.7370 1189.9218 1222.9429 1234.0712 1256.3231 1263.8213 1275.0447 1295.7371 1315.1120 1320.4106 1349.6343 1360.0177 1381.8480 1393.9056 1403.4369 1406.3570 1411.6361 1428.4379 1435.3487 1469.6056 1478.7940 1485.3275 1488.3141 1506.5787 1512.5524 1513.5732 1522.7365 1536.5245 1541.1627 1622.9764 1624.1458 3019.3662 3024.5570 3035.5324 3057.2894 3084.1501 3087.4476 3091.2935 3095.3700 3103.7356 3107.0943 3120.5980 3188.7870 3194.9331 3205.8397 3209.4032 3271.8755 3280.4078 3398.2062 3802.1372 5.4569 7.1956 4.1583 5.0430 3.7015 4.1888 4.2721 5.6185 6.1512 5.1167 3.4754 1.0938 2.9192 3.2959 3.6038 2.3063 2.5384 1.5431 1.7953 1.6647 1.8024 2.6141 3.9788 3.0034 4.5015 4.5758 3.2580 3.0006 3.1169 4.6839 7.1336 3.0597 4.9036 4.2029 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1319.9708997 4.67E-9 1.229E-5 0.3216194 0.3406242 -1319.6302755 -1319.6293313 -1319.6971644 -4.0190668,2.9673703,1.0516965,4.8508203,3.3863486,9.395782 C01 [X(C14H19Cl1N3O2)] -2.9096296 -0.0106097 -0.3716422 -0.9544904 0.3122889 -0.1605121 0.3511943 -0.2423454 0.0408672 -0.1868229 0.042665 -0.1430153 -0.6691452 0.1979506 -0.1244765 0.1558391 -0.7808595 -0.1117145 -0.2128612 -0.1026297 -1.2226935 -2.0893939 0.2080359 0.179452 0.5173563 -0.8172553 0.0033036 0.2629329 0.1316935 -0.5844611 -0.2796104 0.0381036 0.109308 -0.1704223 -1.1632968 0.258141 0.2565353 0.0677481 0.0022166 -0.1751115 0.2715088 -0.2069343 0.1989662 -0.254788 0.3307868 -0.2355082 0.5395304 -0.6603683 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AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triadimenol_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.2852471428 39 39 39 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 -0.0474876137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.569128 0.000000 5.911205 2.777159 0.000000 6.654284 2.894107 2.350601 0.000000 7.318900 2.716123 3.022917 1.355548 0.000000 6.780303 4.779486 4.300076 2.202854 2.193910 0.000000 9.259132 2.443221 3.804441 3.201239 3.680902 4.978689 0.000000 8.120495 1.437415 2.368789 2.515630 3.013433 4.639271 1.550601 0.000000 6.673319 2.419845 1.411665 1.481397 2.491528 3.651365 2.635363 1.538316 0.000000 9.681815 2.911189 4.537242 3.124252 3.236887 4.306569 1.539976 2.575811 3.282697 0.000000 9.110253 3.787897 4.268900 3.703453 4.579500 5.345648 1.538559 2.523974 3.025438 2.518473 0.000000 10.526973 2.922037 4.819521 4.613413 4.880862 6.409615 1.541247 2.480345 3.909538 2.504989 2.507268 0.000000 6.286441 4.214719 3.347034 1.338055 2.151952 1.333270 4.150778 3.737995 2.562543 3.839913 4.310873 5.654522 0.000000 4.515337 4.116098 1.396247 2.881821 3.647930 4.310856 4.987640 3.674441 2.381556 5.605797 5.198241 6.124149 3.387274 0.000000 7.384045 4.009738 4.111006 2.159189 1.328121 1.337271 4.705052 4.258292 3.578448 3.950745 5.446199 5.966151 2.117154 4.409773 0.000000 4.022172 4.712245 2.390943 3.337041 3.702139 4.180486 5.945201 4.618524 3.361361 6.308571 6.327965 7.097141 3.643759 1.389691 4.187706 0.000000 4.021990 5.141267 2.418016 3.750835 4.774719 5.071783 5.522032 4.382714 3.081055 6.292432 5.349592 6.668646 3.986112 1.391020 5.449609 2.425011 0.000000 2.728237 6.098376 3.668007 4.451117 4.867463 4.848811 7.191128 5.923158 4.567724 7.524521 7.410977 8.400919 4.417957 2.404126 5.092087 1.393400 2.800740 0.000000 2.727586 6.434577 3.683981 4.765317 5.723830 5.631445 6.841129 5.738166 4.361527 7.506774 6.589096 8.038767 4.698975 2.402656 6.169579 2.797863 1.392422 2.431293 0.000000 1.764105 6.819600 4.147125 5.038043 5.743739 5.516795 7.557591 6.372372 4.950242 8.034759 7.503088 8.793916 4.870881 2.751238 5.998016 2.398807 2.400630 1.391319 1.392516 0.000000 8.198886 2.076305 2.488367 3.394753 3.991818 5.581868 2.151695 1.094229 2.091189 3.491158 2.769222 2.608475 4.573020 3.775714 5.258855 4.878053 4.289228 6.140654 5.681395 6.455907 0.000000 6.505332 3.379084 2.081209 2.051746 3.316947 3.934768 2.863448 2.192383 1.090256 3.618189 2.655863 4.202182 2.653653 2.623499 4.197005 3.782144 2.807052 4.777694 4.043468 4.861526 2.491787 0.000000 9.044574 3.383551 4.418203 2.558523 2.807087 3.380585 2.204285 2.931383 3.097013 1.092423 2.745544 3.478410 2.958665 5.269989 3.262134 5.887265 5.911099 6.995010 7.010204 7.474122 3.923471 3.311676 0.000000 10.641216 3.872624 5.575019 4.143270 4.260938 5.102732 2.160943 3.505823 4.284919 1.093288 2.783091 2.677356 4.699733 6.633404 4.826344 7.373908 7.229540 8.563975 8.435303 9.019789 4.287350 4.473073 1.756305 0.000000 9.934681 2.556107 4.656446 3.309330 2.973265 4.386409 2.191408 2.798729 3.607547 1.092540 3.482469 2.797825 4.156986 5.786685 3.706541 6.315537 6.670841 7.588678 7.883846 8.269199 3.759817 4.207666 1.776117 1.764046 0.000000 10.101633 4.594726 5.352194 4.607632 5.384083 6.028134 2.165480 3.470672 4.084246 2.785542 1.093095 2.690290 5.098994 6.279717 6.146429 7.389339 6.394681 8.458154 7.598172 8.529741 3.708414 3.708350 3.102533 2.603729 3.799140 0.000000 8.953709 4.082380 4.196122 4.216275 5.190737 6.045206 2.191574 2.716899 3.196786 3.484637 1.094814 2.802824 4.889512 5.088307 6.162779 6.348719 5.056584 7.393212 6.312232 7.357242 2.518908 2.701237 3.755967 3.797556 4.343510 1.767662 0.000000 8.414454 4.149084 4.123603 3.225760 4.273915 4.623024 2.197520 2.871657 2.804729 2.744147 1.093683 3.477977 3.536940 4.815783 4.959158 5.890189 4.877966 6.855504 6.001005 6.882819 3.283383 2.201493 2.517234 3.109388 3.750088 1.761131 1.774582 0.000000 11.374671 3.912458 5.798131 5.329285 5.598622 6.929586 2.172360 3.446764 4.764259 2.729444 2.744697 1.093270 6.227853 7.055467 6.554318 8.038109 7.528797 9.315079 8.875278 9.666773 3.625165 4.925437 3.712145 2.441610 3.139866 2.470640 3.164426 3.726785 0.000000 10.837017 2.597152 4.984275 4.815796 4.790244 6.553098 2.189644 2.735057 4.240229 2.762982 3.473272 1.092261 5.956469 6.352570 5.895316 7.176830 7.082927 8.536064 8.454958 9.081687 2.953459 4.767957 3.803459 3.019942 2.610447 3.710855 3.802752 4.343181 1.769175 0.000000 10.496246 3.315448 4.832359 5.103778 5.515494 7.073888 2.188840 2.715527 4.115117 3.472507 2.749858 1.094690 6.182646 6.120005 6.686608 7.205200 6.529276 8.481446 7.911971 8.770237 2.376268 4.307353 4.345764 3.692780 3.807534 3.009747 2.597947 3.789731 1.769325 1.772334 0.000000 8.379148 0.965645 2.626319 3.426982 3.254233 5.348396 3.225915 1.974803 2.763616 3.865575 4.454997 3.520249 4.760703 3.950087 4.557833 4.499072 5.013883 5.885131 6.287553 6.634461 2.180171 3.741412 4.312560 4.811342 3.501249 5.317359 4.551673 4.833642 4.575043 3.135032 3.666469 0.000000 5.935291 4.922269 3.672860 2.118120 3.183931 2.160057 4.494014 4.172983 2.885637 4.369055 4.277699 6.030081 1.078733 3.487540 3.169632 3.924267 3.693855 4.485006 4.277454 4.624301 4.856045 2.550463 3.465203 5.125574 4.889731 5.038403 4.749132 3.338609 6.547214 6.494894 6.454097 5.436941 0.000000 8.070073 4.573523 4.985580 3.191946 2.114470 2.162246 5.466897 5.066777 4.551714 4.553611 6.340114 6.595260 3.168880 5.296890 1.079092 4.894657 6.411326 5.740838 7.077201 6.767437 6.080714 5.241409 3.960121 5.344459 4.103486 6.974236 7.099888 5.919183 7.145619 6.381125 7.381450 5.086646 4.194406 0.000000 4.886567 4.336047 2.603829 3.280841 3.231997 4.016601 5.906360 4.567250 3.518939 6.113939 6.534837 6.983613 3.742880 2.144390 3.707188 1.083352 3.400070 2.158584 3.881070 3.388990 4.950953 4.193084 5.751513 7.199607 5.938352 7.571139 6.666563 6.179620 7.938258 6.906154 7.189165 4.100057 4.291893 4.243701 0.000000 4.881254 5.135394 2.656215 4.005108 5.159617 5.551596 5.141435 4.147513 3.044100 6.097090 4.757243 6.203313 4.326963 2.151346 5.946029 3.403641 1.083531 3.884174 2.153792 3.388178 3.879167 2.509565 5.807467 6.948702 6.601246 5.764693 4.300645 4.363369 7.011493 6.742999 5.949189 5.054334 3.925043 6.960296 4.288153 0.000000 2.869041 6.754998 4.542512 5.127587 5.320988 5.188438 8.012239 6.744514 5.432354 8.215564 8.328100 9.217381 5.017384 3.389344 5.361913 2.154263 3.883311 1.082591 3.410676 2.154713 7.030735 5.731039 7.656776 9.262570 8.182519 9.362875 8.376126 7.760528 10.134328 9.270500 9.356590 6.525369 5.182354 5.839265 2.495579 4.966747 0.000000 2.865809 7.287710 4.566463 5.608334 6.663279 6.440870 7.453359 6.457619 5.126395 8.190461 7.003540 8.629614 5.454654 3.388279 7.089956 3.880419 2.152949 3.409846 1.082591 2.154820 6.312275 4.627748 7.685445 9.055187 8.665506 7.955758 6.632287 6.390782 9.413046 9.140275 8.429859 7.159696 4.866841 8.028417 4.963645 2.487744 4.301369 0.000000 7.919609 1.973257 3.057686 2.054729 1.026152 3.204046 3.492860 2.723196 2.681303 3.159688 4.661880 4.432699 3.112381 3.958132 2.168839 4.061569 5.173547 5.345090 6.231191 6.283734 3.658647 3.674557 3.079452 4.192905 2.638072 5.452913 5.217909 4.595270 5.223224 4.148162 5.058076 2.476337 4.092575 2.626506 3.456177 5.495725 5.792289 7.192602 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4304;-2.5982,-.1914,1.7752;-.0174,-.8672,1.0036;-.8689,.9222,-.2608;-1.2472,1.8692,.6323;-.3005,2.8944,-1.0606;-3.5591,-.8085,-.3847;-2.3456,-.9363,.5721;-.9696,-.5293,.0176;-3.9563,.6542,-.657;-3.2454,-1.5189,-1.7129;-4.7399,-1.524,.3002;-.2793,1.5775,-1.2675;1.3219,-.7205,.6374;-.9102,3.0472,.1198;2.0553,.3041,1.2235;1.9042,-1.6035,-.2661;3.4025,.4549,.901;3.2483,-1.4535,-.5974;3.9795,-.4242,-.01;-2.2272,-1.996,.8178;-.7566,-1.0118,-.9366;-3.2122,1.1876,-1.253;-4.8908,.6718,-1.2242;-4.1228,1.2048,.2718;-4.1502,-1.5689,-2.3242;-2.896,-2.5434,-1.5482;-2.4884,-.9863,-2.2955;-5.6233,-1.4841,-.3426;-4.992,-1.0528,1.2528;-4.5078,-2.577,.489;-2.1532,-.6272,2.5131;.1412,1.063,-2.1172;-1.1201,3.9798,.6204;1.5756,.9739,1.9269;1.3183,-2.4038,-.7023;3.9882,1.2468,1.3503;3.7188,-2.133,-1.2967;-1.7935,1.5811,1.4518; 0.6429919 0.1624751 0.1479104 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089970232 -1319.97089970219 0.000000000128 -1319.97089970233 -0.000000000144 -1319.97089970 3 1.315152654566e+03 -6.589164828640e+03 2.195807248928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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. PT1310.100S 2024-12-24T04:30:47.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46427 -14.37022 -10.32117 -10.30636 -10.30592 -10.26034 -10.25949 -10.25569 -10.20655 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97820 -0.93588 -0.91133 -0.86025 -0.84234 -0.79686 -0.78365 -0.74290 -0.72124 -0.70591 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57783 -0.57252 -0.56076 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49859 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44235 -0.43378 -0.41342 -0.40241 -0.39901 -0.39675 -0.39398 -0.38514 -0.37752 -0.37071 -0.35938 -0.35613 -0.35214 -0.34972 -0.34267 -0.34143 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08295 -0.04541 -0.04046 -0.02217 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06073 0.06346 0.06497 0.06744 0.07157 0.07550 0.08229 0.08276 0.09019 0.09259 0.09766 0.09984 0.10159 0.10544 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13943 0.14160 0.14340 0.14659 0.14912 0.15024 0.15416 0.16041 0.16182 0.16538 0.17068 0.17287 0.17579 0.17881 0.18223 0.18614 0.18675 0.19039 0.19134 0.19361 0.19705 0.19830 0.19910 0.20758 0.20800 0.21082 0.21418 0.21765 0.21858 0.22012 0.22529 0.22587 0.23091 0.23323 0.23467 0.23829 0.24002 0.24376 0.24725 0.24923 0.25247 0.25360 0.26088 0.26132 0.26591 0.26754 0.27016 0.27827 0.28094 0.28567 0.28609 0.29309 0.29417 0.30139 0.30336 0.30872 0.31255 0.32299 0.32595 0.32651 0.33188 0.33659 0.34084 0.34233 0.34451 0.35305 0.35874 0.36139 0.36594 0.37660 0.38135 0.39068 0.40203 0.40905 0.41224 0.41946 0.42623 0.43660 0.44471 0.44906 0.45450 0.45999 0.46276 0.47190 0.48189 0.49408 0.49749 0.51005 0.51188 0.53005 0.53653 0.54254 0.54480 0.54972 0.55442 0.56171 0.56363 0.57719 0.58036 0.58473 0.59273 0.59490 0.59817 0.60212 0.60560 0.61549 0.62621 0.62835 0.63802 0.64214 0.64777 0.65321 0.65750 0.66199 0.66757 0.67195 0.67870 0.68546 0.68970 0.69763 0.70120 0.70336 0.70609 0.71256 0.71458 0.71893 0.72277 0.72756 0.73461 0.74178 0.74667 0.75877 0.76596 0.77498 0.78082 0.79145 0.79941 0.81383 0.81797 0.82306 0.83102 0.83716 0.84216 0.84666 0.85180 0.85667 0.85975 0.86394 0.86718 0.88036 0.88738 0.90115 0.90168 0.92083 0.92488 0.93248 0.94176 0.94556 0.95026 0.96067 0.97291 0.98348 0.99481 0.99895 1.00929 1.02371 1.03490 1.03950 1.04693 1.05198 1.06277 1.07003 1.08724 1.09670 1.10836 1.12308 1.13784 1.14246 1.15078 1.16911 1.18657 1.19000 1.19659 1.20717 1.21905 1.22956 1.24449 1.24899 1.27455 1.28488 1.29759 1.30175 1.31130 1.32624 1.34552 1.36078 1.37506 1.38726 1.39913 1.41300 1.43798 1.44160 1.45888 1.47071 1.47749 1.48470 1.49576 1.49836 1.50108 1.51193 1.51795 1.53272 1.53655 1.54140 1.55616 1.56112 1.56463 1.58551 1.58755 1.59794 1.60573 1.61066 1.61425 1.63087 1.63347 1.64644 1.65124 1.65763 1.67380 1.68338 1.68473 1.68884 1.70100 1.70635 1.71095 1.71861 1.73197 1.73525 1.73969 1.74638 1.75538 1.75725 1.76513 1.77784 1.79556 1.81189 1.82758 1.83069 1.83571 1.84047 1.84907 1.85763 1.88826 1.89404 1.89758 1.90399 1.91356 1.92444 1.93262 1.94741 1.95952 1.96963 1.98639 1.99741 2.01051 2.02096 2.03057 2.04564 2.04858 2.05422 2.06104 2.07289 2.07952 2.08888 2.10216 2.11415 2.13195 2.14891 2.17004 2.18537 2.19325 2.20845 2.22490 2.23823 2.24952 2.26686 2.26903 2.27993 2.28595 2.29083 2.30318 2.31693 2.36218 2.38417 2.39154 2.40205 2.41634 2.42750 2.42876 2.43610 2.44109 2.45729 2.47962 2.49190 2.51824 2.52478 2.52917 2.53111 2.53369 2.54046 2.55211 2.57494 2.59535 2.60018 2.60292 2.61840 2.62284 2.62711 2.64661 2.65071 2.66760 2.67338 2.68278 2.69029 2.70633 2.71741 2.72993 2.73757 2.74933 2.75452 2.76799 2.77136 2.77277 2.78258 2.78459 2.81142 2.81376 2.82359 2.83966 2.84776 2.86287 2.86714 2.87717 2.88418 2.90690 2.92276 2.92485 2.94164 2.94817 2.98221 2.98936 3.01405 3.02159 3.03791 3.06871 3.07804 3.08260 3.11163 3.12169 3.14679 3.15986 3.16516 3.18507 3.20096 3.20524 3.25398 3.26459 3.28287 3.28583 3.31707 3.34068 3.35997 3.39183 3.43114 3.48812 3.49663 3.60487 3.61616 3.63436 3.65504 3.69267 3.76341 3.76544 3.77683 3.78286 3.79004 3.79565 3.82261 3.83012 3.84898 3.88064 3.89431 3.90395 3.93741 3.95173 3.97373 4.04283 4.12568 4.13107 4.14215 4.14988 4.22475 4.27727 4.29053 4.33359 4.46230 4.74205 4.81645 4.82216 5.09491 5.18301 5.19074 5.42103 5.42749 5.43741 5.64497 5.78342 9.76877 23.55317 23.74936 23.79156 23.81031 23.88055 23.89121 23.91436 23.94771 23.97676 23.98212 24.00114 24.02952 24.07766 24.16119 25.82960 26.11687 26.60336 35.45471 35.48905 35.65718 49.93905 49.96466 215.76041 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 Cl O O N N N C 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 0.336023 -0.351286 0.006015 0.469635 -0.416173 -0.112060 0.582473 0.491788 -1.216631 -0.672718 -0.608833 -0.600707 0.000760 -0.249076 -0.018098 -0.289323 0.118992 -0.577673 -0.608621 0.832223 0.209717 0.251320 0.163302 0.172149 0.176669 0.171449 0.166521 0.149619 0.160811 0.162289 0.152858 0.323973 0.234687 0.225425 0.175235 0.177033 0.189180 0.189932 0.431121 1.00000 -7.0881 2.0164 1.1311 7.4557 -121.7901 -105.4909 -113.7210 -2.7526 -0.5520 13.1264 -8.1228 8.1764 -0.0537 -2.7526 -0.5520 13.1264 -103.4080 30.1256 23.5305 -28.6552 3.1767 0.6906 -12.1779 1.3645 34.7493 8.3541 -7712.5589 -1383.4136 -695.6666 57.2912 59.6590 -99.6324 144.7270 -67.3524 8.2543 -1434.5380 -1342.9565 -388.5405 61.2953 -54.6472 6.7757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Wavefunction triadimenol_RR CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=5.929e-10 Dipole=-2.9096301,-0.010609,-0.3716424 Quadrupole=-4.0190703,2.9673709,1.0516994,4.8508211,3.3863489,9.3957827 PG=C01 [X(C14H19Cl1N3O2)] 0 5.429564386 -1.2186465006 0.210025777 0 -2.6271174696 1.0377488152 -1.6415977754 0 0.0595915028 0.9672727367 -0.9421411762 0 -1.1976260613 -0.6202056615 0.2514416093 0 -1.8335792286 -1.3745652691 -0.6780831466 0 -1.1448613285 -2.7213502351 0.9109659205 0 -3.3368854526 1.7372170358 0.5891653657 0 -2.1573665293 1.6093323402 -0.4092060246 0 -0.9220605501 0.8229565317 0.0620146233 0 -4.0959668733 0.4129105845 0.7929613741 0 -2.8140570901 2.2512932316 1.9417701024 0 -4.3065477939 2.7788608417 -0.0025906845 0 -0.7744374137 -1.4719299265 1.1926479548 0 1.3228665917 0.4538093897 -0.6421456765 0 -1.8035352486 -2.6312216816 -0.2493442807 0 1.7471065501 -0.6844905921 -1.3170794079 0 2.139005476 1.0928312383 0.2854879263 0 3.0156768814 -1.2010555078 -1.061239109 0 3.4050822246 0.5773000407 0.5502820432 0 3.8259441162 -0.5648303198 -0.1261168187 0 -1.7721458514 2.6159747612 -0.5979182276 0 -0.5657151486 1.1686596901 1.0326664511 0 -3.5023237766 -0.334028627 1.3249927782 0 -4.9875636198 0.6005583997 1.3972139087 0 -4.4247002626 -0.0121278107 -0.1583117308 0 -3.6581480991 2.4933814733 2.5927397048 0 -2.2131088777 3.1585621217 1.822008796 0 -2.2081794071 1.502645802 2.4600188786 0 -5.1527108265 2.9266603514 0.673725557 0 -4.6976838396 2.4540796487 -0.9693195873 0 -3.8118597267 3.7457174724 -0.1397692035 0 -2.1026780517 1.391478416 -2.371193226 0 -0.2120989033 -1.1422794512 2.0521661197 0 -2.2630594752 -3.4417261688 -0.7937332463 0 1.090781834 -1.158169347 -2.0371609571 0 1.7944950222 1.9867468951 0.7917158722 0 3.3619418132 -2.0859303541 -1.5799886958 0 4.0548770108 1.0629116449 1.2671867015 0 -2.3063542324 -0.9003622026 -1.4556449295 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triadimenol_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 582 A 562 A 562 889 582 78 78 1758.2852471428 39 39 39 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 -0.0474876137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.569128 0.000000 5.911205 2.777159 0.000000 6.654284 2.894107 2.350601 0.000000 7.318900 2.716123 3.022917 1.355548 0.000000 6.780303 4.779486 4.300076 2.202854 2.193910 0.000000 9.259132 2.443221 3.804441 3.201239 3.680902 4.978689 0.000000 8.120495 1.437415 2.368789 2.515630 3.013433 4.639271 1.550601 0.000000 6.673319 2.419845 1.411665 1.481397 2.491528 3.651365 2.635363 1.538316 0.000000 9.681815 2.911189 4.537242 3.124252 3.236887 4.306569 1.539976 2.575811 3.282697 0.000000 9.110253 3.787897 4.268900 3.703453 4.579500 5.345648 1.538559 2.523974 3.025438 2.518473 0.000000 10.526973 2.922037 4.819521 4.613413 4.880862 6.409615 1.541247 2.480345 3.909538 2.504989 2.507268 0.000000 6.286441 4.214719 3.347034 1.338055 2.151952 1.333270 4.150778 3.737995 2.562543 3.839913 4.310873 5.654522 0.000000 4.515337 4.116098 1.396247 2.881821 3.647930 4.310856 4.987640 3.674441 2.381556 5.605797 5.198241 6.124149 3.387274 0.000000 7.384045 4.009738 4.111006 2.159189 1.328121 1.337271 4.705052 4.258292 3.578448 3.950745 5.446199 5.966151 2.117154 4.409773 0.000000 4.022172 4.712245 2.390943 3.337041 3.702139 4.180486 5.945201 4.618524 3.361361 6.308571 6.327965 7.097141 3.643759 1.389691 4.187706 0.000000 4.021990 5.141267 2.418016 3.750835 4.774719 5.071783 5.522032 4.382714 3.081055 6.292432 5.349592 6.668646 3.986112 1.391020 5.449609 2.425011 0.000000 2.728237 6.098376 3.668007 4.451117 4.867463 4.848811 7.191128 5.923158 4.567724 7.524521 7.410977 8.400919 4.417957 2.404126 5.092087 1.393400 2.800740 0.000000 2.727586 6.434577 3.683981 4.765317 5.723830 5.631445 6.841129 5.738166 4.361527 7.506774 6.589096 8.038767 4.698975 2.402656 6.169579 2.797863 1.392422 2.431293 0.000000 1.764105 6.819600 4.147125 5.038043 5.743739 5.516795 7.557591 6.372372 4.950242 8.034759 7.503088 8.793916 4.870881 2.751238 5.998016 2.398807 2.400630 1.391319 1.392516 0.000000 8.198886 2.076305 2.488367 3.394753 3.991818 5.581868 2.151695 1.094229 2.091189 3.491158 2.769222 2.608475 4.573020 3.775714 5.258855 4.878053 4.289228 6.140654 5.681395 6.455907 0.000000 6.505332 3.379084 2.081209 2.051746 3.316947 3.934768 2.863448 2.192383 1.090256 3.618189 2.655863 4.202182 2.653653 2.623499 4.197005 3.782144 2.807052 4.777694 4.043468 4.861526 2.491787 0.000000 9.044574 3.383551 4.418203 2.558523 2.807087 3.380585 2.204285 2.931383 3.097013 1.092423 2.745544 3.478410 2.958665 5.269989 3.262134 5.887265 5.911099 6.995010 7.010204 7.474122 3.923471 3.311676 0.000000 10.641216 3.872624 5.575019 4.143270 4.260938 5.102732 2.160943 3.505823 4.284919 1.093288 2.783091 2.677356 4.699733 6.633404 4.826344 7.373908 7.229540 8.563975 8.435303 9.019789 4.287350 4.473073 1.756305 0.000000 9.934681 2.556107 4.656446 3.309330 2.973265 4.386409 2.191408 2.798729 3.607547 1.092540 3.482469 2.797825 4.156986 5.786685 3.706541 6.315537 6.670841 7.588678 7.883846 8.269199 3.759817 4.207666 1.776117 1.764046 0.000000 10.101633 4.594726 5.352194 4.607632 5.384083 6.028134 2.165480 3.470672 4.084246 2.785542 1.093095 2.690290 5.098994 6.279717 6.146429 7.389339 6.394681 8.458154 7.598172 8.529741 3.708414 3.708350 3.102533 2.603729 3.799140 0.000000 8.953709 4.082380 4.196122 4.216275 5.190737 6.045206 2.191574 2.716899 3.196786 3.484637 1.094814 2.802824 4.889512 5.088307 6.162779 6.348719 5.056584 7.393212 6.312232 7.357242 2.518908 2.701237 3.755967 3.797556 4.343510 1.767662 0.000000 8.414454 4.149084 4.123603 3.225760 4.273915 4.623024 2.197520 2.871657 2.804729 2.744147 1.093683 3.477977 3.536940 4.815783 4.959158 5.890189 4.877966 6.855504 6.001005 6.882819 3.283383 2.201493 2.517234 3.109388 3.750088 1.761131 1.774582 0.000000 11.374671 3.912458 5.798131 5.329285 5.598622 6.929586 2.172360 3.446764 4.764259 2.729444 2.744697 1.093270 6.227853 7.055467 6.554318 8.038109 7.528797 9.315079 8.875278 9.666773 3.625165 4.925437 3.712145 2.441610 3.139866 2.470640 3.164426 3.726785 0.000000 10.837017 2.597152 4.984275 4.815796 4.790244 6.553098 2.189644 2.735057 4.240229 2.762982 3.473272 1.092261 5.956469 6.352570 5.895316 7.176830 7.082927 8.536064 8.454958 9.081687 2.953459 4.767957 3.803459 3.019942 2.610447 3.710855 3.802752 4.343181 1.769175 0.000000 10.496246 3.315448 4.832359 5.103778 5.515494 7.073888 2.188840 2.715527 4.115117 3.472507 2.749858 1.094690 6.182646 6.120005 6.686608 7.205200 6.529276 8.481446 7.911971 8.770237 2.376268 4.307353 4.345764 3.692780 3.807534 3.009747 2.597947 3.789731 1.769325 1.772334 0.000000 8.379148 0.965645 2.626319 3.426982 3.254233 5.348396 3.225915 1.974803 2.763616 3.865575 4.454997 3.520249 4.760703 3.950087 4.557833 4.499072 5.013883 5.885131 6.287553 6.634461 2.180171 3.741412 4.312560 4.811342 3.501249 5.317359 4.551673 4.833642 4.575043 3.135032 3.666469 0.000000 5.935291 4.922269 3.672860 2.118120 3.183931 2.160057 4.494014 4.172983 2.885637 4.369055 4.277699 6.030081 1.078733 3.487540 3.169632 3.924267 3.693855 4.485006 4.277454 4.624301 4.856045 2.550463 3.465203 5.125574 4.889731 5.038403 4.749132 3.338609 6.547214 6.494894 6.454097 5.436941 0.000000 8.070073 4.573523 4.985580 3.191946 2.114470 2.162246 5.466897 5.066777 4.551714 4.553611 6.340114 6.595260 3.168880 5.296890 1.079092 4.894657 6.411326 5.740838 7.077201 6.767437 6.080714 5.241409 3.960121 5.344459 4.103486 6.974236 7.099888 5.919183 7.145619 6.381125 7.381450 5.086646 4.194406 0.000000 4.886567 4.336047 2.603829 3.280841 3.231997 4.016601 5.906360 4.567250 3.518939 6.113939 6.534837 6.983613 3.742880 2.144390 3.707188 1.083352 3.400070 2.158584 3.881070 3.388990 4.950953 4.193084 5.751513 7.199607 5.938352 7.571139 6.666563 6.179620 7.938258 6.906154 7.189165 4.100057 4.291893 4.243701 0.000000 4.881254 5.135394 2.656215 4.005108 5.159617 5.551596 5.141435 4.147513 3.044100 6.097090 4.757243 6.203313 4.326963 2.151346 5.946029 3.403641 1.083531 3.884174 2.153792 3.388178 3.879167 2.509565 5.807467 6.948702 6.601246 5.764693 4.300645 4.363369 7.011493 6.742999 5.949189 5.054334 3.925043 6.960296 4.288153 0.000000 2.869041 6.754998 4.542512 5.127587 5.320988 5.188438 8.012239 6.744514 5.432354 8.215564 8.328100 9.217381 5.017384 3.389344 5.361913 2.154263 3.883311 1.082591 3.410676 2.154713 7.030735 5.731039 7.656776 9.262570 8.182519 9.362875 8.376126 7.760528 10.134328 9.270500 9.356590 6.525369 5.182354 5.839265 2.495579 4.966747 0.000000 2.865809 7.287710 4.566463 5.608334 6.663279 6.440870 7.453359 6.457619 5.126395 8.190461 7.003540 8.629614 5.454654 3.388279 7.089956 3.880419 2.152949 3.409846 1.082591 2.154820 6.312275 4.627748 7.685445 9.055187 8.665506 7.955758 6.632287 6.390782 9.413046 9.140275 8.429859 7.159696 4.866841 8.028417 4.963645 2.487744 4.301369 0.000000 7.919609 1.973257 3.057686 2.054729 1.026152 3.204046 3.492860 2.723196 2.681303 3.159688 4.661880 4.432699 3.112381 3.958132 2.168839 4.061569 5.173547 5.345090 6.231191 6.283734 3.658647 3.674557 3.079452 4.192905 2.638072 5.452913 5.217909 4.595270 5.223224 4.148162 5.058076 2.476337 4.092575 2.626506 3.456177 5.495725 5.792289 7.192602 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4304;-2.5982,-.1914,1.7752;-.0174,-.8672,1.0036;-.8689,.9222,-.2608;-1.2472,1.8692,.6323;-.3005,2.8944,-1.0606;-3.5591,-.8085,-.3847;-2.3456,-.9363,.5721;-.9696,-.5293,.0176;-3.9563,.6542,-.657;-3.2454,-1.5189,-1.7129;-4.7399,-1.524,.3002;-.2793,1.5775,-1.2675;1.3219,-.7205,.6374;-.9102,3.0472,.1198;2.0553,.3041,1.2235;1.9042,-1.6035,-.2661;3.4025,.4549,.901;3.2483,-1.4535,-.5974;3.9795,-.4242,-.01;-2.2272,-1.996,.8178;-.7566,-1.0118,-.9366;-3.2122,1.1876,-1.253;-4.8908,.6718,-1.2242;-4.1228,1.2048,.2718;-4.1502,-1.5689,-2.3242;-2.896,-2.5434,-1.5482;-2.4884,-.9863,-2.2955;-5.6233,-1.4841,-.3426;-4.992,-1.0528,1.2528;-4.5078,-2.577,.489;-2.1532,-.6272,2.5131;.1412,1.063,-2.1172;-1.1201,3.9798,.6204;1.5756,.9739,1.9269;1.3183,-2.4038,-.7023;3.9882,1.2468,1.3503;3.7188,-2.133,-1.2967;-1.7935,1.5811,1.4518; 0.6429919 0.1624751 0.1479104 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= 562 RedAO= T EigKep= 1.49D-06 NBF= 562 NBsUse= 562 1.00D-06 EigRej= -1.00D+00 NBFU= 562 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= 577 577 577 577 577 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97089970232 -1319.97089970231 0.000000000007 -1319.97089970237 -0.000000000055 -1319.97089970 3 1.315152654566e+03 -6.589164828640e+03 2.195807248928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414888967 LenY= 1414549661 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 4.3120 287.53 0.0233 0.000 78 79 0.70503 -1319.81243679 2 Singlet-A 4.9190 252.05 0.0005 0.000 77 79 0.67371 78 80 -0.19203 3 Singlet-A 5.1026 242.98 0.0122 0.000 77 79 0.21079 77 81 0.32165 78 80 0.57731 78 81 -0.10019 4 Singlet-A 5.5888 221.85 0.0135 0.000 76 79 0.69048 78 81 -0.11379 5 Singlet-A 5.6261 220.37 0.1921 0.000 76 79 0.11580 77 80 -0.25018 78 80 0.13105 78 81 0.62713 6 Singlet-A 5.8789 210.90 0.0058 0.000 68 79 0.18808 69 79 0.28593 70 79 0.13936 72 79 -0.23690 74 79 0.38458 75 79 0.36978 7 Singlet-A 5.9955 206.80 0.0040 0.000 77 80 -0.10104 78 82 0.59232 78 83 -0.28374 78 84 -0.21970 8 Singlet-A 6.0275 205.70 0.0016 0.000 78 82 0.35021 78 83 0.37776 78 84 0.45637 9 Singlet-A 6.0660 204.39 0.0067 0.000 68 79 0.27464 69 79 0.38710 72 79 -0.26638 74 79 -0.31062 75 79 -0.30170 10 Singlet-A 6.3187 196.22 0.0078 0.000 73 79 -0.22086 78 83 0.42640 78 84 -0.36422 78 85 0.28040 78 87 0.11399 PT29295.500S 2024-12-24T05:32:08.000 -101.56850 -19.18885 -19.16137 -14.47401 -14.46427 -14.37022 -10.32117 -10.30636 -10.30592 -10.26034 -10.25949 -10.25569 -10.20655 -10.20610 -10.20512 -10.20447 -10.20358 -10.16847 -10.16610 -10.16222 -9.48306 -7.24758 -7.23796 -7.23759 -1.17638 -1.11022 -1.06122 -0.97820 -0.93588 -0.91133 -0.86025 -0.84234 -0.79686 -0.78365 -0.74290 -0.72124 -0.70591 -0.69777 -0.69708 -0.68866 -0.65328 -0.64341 -0.60600 -0.57783 -0.57252 -0.56076 -0.54834 -0.54288 -0.52530 -0.50925 -0.49952 -0.49859 -0.49204 -0.47679 -0.46819 -0.45454 -0.44803 -0.44235 -0.43378 -0.41342 -0.40241 -0.39901 -0.39675 -0.39398 -0.38514 -0.37752 -0.37071 -0.35938 -0.35613 -0.35214 -0.34972 -0.34267 -0.34143 -0.33310 -0.33142 -0.31806 -0.28826 -0.26499 -0.08295 -0.04541 -0.04046 -0.02217 -0.01307 -0.00217 0.00115 0.00387 0.01006 0.01856 0.02489 0.02512 0.02805 0.03216 0.04008 0.04285 0.04555 0.04674 0.05244 0.05739 0.06073 0.06346 0.06497 0.06744 0.07157 0.07550 0.08229 0.08276 0.09019 0.09259 0.09766 0.09984 0.10159 0.10544 0.11065 0.11134 0.11384 0.11772 0.12085 0.12237 0.12465 0.13289 0.13545 0.13943 0.14160 0.14340 0.14659 0.14912 0.15024 0.15416 0.16041 0.16182 0.16538 0.17068 0.17287 0.17579 0.17881 0.18223 0.18614 0.18675 0.19039 0.19134 0.19361 0.19705 0.19830 0.19910 0.20758 0.20800 0.21082 0.21418 0.21765 0.21858 0.22012 0.22529 0.22587 0.23091 0.23323 0.23467 0.23829 0.24002 0.24376 0.24725 0.24923 0.25247 0.25360 0.26088 0.26132 0.26591 0.26754 0.27016 0.27827 0.28094 0.28567 0.28609 0.29309 0.29417 0.30139 0.30336 0.30872 0.31255 0.32299 0.32595 0.32651 0.33188 0.33659 0.34084 0.34233 0.34451 0.35305 0.35874 0.36139 0.36594 0.37660 0.38135 0.39068 0.40203 0.40905 0.41224 0.41946 0.42623 0.43660 0.44471 0.44906 0.45450 0.45999 0.46276 0.47190 0.48189 0.49408 0.49749 0.51005 0.51188 0.53005 0.53653 0.54254 0.54480 0.54972 0.55442 0.56171 0.56363 0.57719 0.58036 0.58473 0.59273 0.59490 0.59817 0.60212 0.60560 0.61549 0.62621 0.62835 0.63802 0.64214 0.64777 0.65321 0.65750 0.66199 0.66757 0.67195 0.67870 0.68546 0.68970 0.69763 0.70120 0.70336 0.70609 0.71256 0.71458 0.71893 0.72277 0.72756 0.73461 0.74178 0.74667 0.75877 0.76596 0.77498 0.78082 0.79145 0.79941 0.81383 0.81797 0.82306 0.83102 0.83716 0.84216 0.84666 0.85180 0.85667 0.85975 0.86394 0.86718 0.88036 0.88738 0.90115 0.90168 0.92083 0.92488 0.93248 0.94176 0.94556 0.95026 0.96067 0.97291 0.98348 0.99481 0.99895 1.00929 1.02371 1.03490 1.03950 1.04693 1.05198 1.06277 1.07003 1.08724 1.09670 1.10836 1.12308 1.13784 1.14246 1.15078 1.16911 1.18657 1.19000 1.19659 1.20717 1.21905 1.22956 1.24449 1.24899 1.27455 1.28488 1.29759 1.30175 1.31130 1.32624 1.34552 1.36078 1.37506 1.38726 1.39913 1.41300 1.43798 1.44160 1.45888 1.47071 1.47749 1.48470 1.49576 1.49836 1.50108 1.51193 1.51795 1.53272 1.53655 1.54140 1.55616 1.56112 1.56463 1.58551 1.58755 1.59794 1.60573 1.61066 1.61425 1.63087 1.63347 1.64644 1.65124 1.65763 1.67380 1.68338 1.68473 1.68884 1.70100 1.70635 1.71095 1.71861 1.73197 1.73525 1.73969 1.74638 1.75538 1.75725 1.76513 1.77784 1.79556 1.81189 1.82758 1.83069 1.83571 1.84047 1.84907 1.85763 1.88826 1.89404 1.89758 1.90399 1.91356 1.92444 1.93262 1.94741 1.95952 1.96963 1.98639 1.99741 2.01051 2.02096 2.03057 2.04564 2.04858 2.05422 2.06104 2.07289 2.07952 2.08888 2.10216 2.11415 2.13195 2.14891 2.17004 2.18537 2.19325 2.20845 2.22490 2.23823 2.24952 2.26686 2.26903 2.27993 2.28595 2.29083 2.30318 2.31693 2.36218 2.38417 2.39154 2.40205 2.41634 2.42750 2.42876 2.43610 2.44109 2.45729 2.47962 2.49190 2.51824 2.52478 2.52917 2.53111 2.53369 2.54046 2.55211 2.57494 2.59535 2.60018 2.60292 2.61840 2.62284 2.62711 2.64661 2.65071 2.66760 2.67338 2.68278 2.69029 2.70633 2.71741 2.72993 2.73757 2.74933 2.75452 2.76799 2.77136 2.77277 2.78258 2.78459 2.81142 2.81376 2.82359 2.83966 2.84776 2.86287 2.86714 2.87717 2.88418 2.90690 2.92276 2.92485 2.94164 2.94817 2.98221 2.98936 3.01405 3.02159 3.03791 3.06871 3.07804 3.08260 3.11163 3.12169 3.14679 3.15986 3.16516 3.18507 3.20096 3.20524 3.25398 3.26459 3.28287 3.28583 3.31707 3.34068 3.35997 3.39183 3.43114 3.48812 3.49663 3.60487 3.61616 3.63436 3.65504 3.69267 3.76341 3.76544 3.77683 3.78286 3.79004 3.79565 3.82261 3.83012 3.84898 3.88064 3.89431 3.90395 3.93741 3.95173 3.97373 4.04283 4.12568 4.13107 4.14215 4.14988 4.22475 4.27727 4.29053 4.33359 4.46230 4.74205 4.81645 4.82216 5.09491 5.18301 5.19074 5.42103 5.42749 5.43741 5.64497 5.78342 9.76877 23.55317 23.74936 23.79156 23.81031 23.88055 23.89121 23.91436 23.94771 23.97676 23.98212 24.00114 24.02952 24.07766 24.16119 25.82960 26.11687 26.60336 35.45471 35.48905 35.65718 49.93905 49.96466 215.76041 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 Cl O O N N N C 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 0.336023 -0.351286 0.006015 0.469635 -0.416173 -0.112060 0.582473 0.491788 -1.216631 -0.672718 -0.608833 -0.600707 0.000760 -0.249076 -0.018098 -0.289323 0.118992 -0.577673 -0.608621 0.832223 0.209717 0.251320 0.163302 0.172149 0.176669 0.171449 0.166521 0.149619 0.160811 0.162289 0.152858 0.323973 0.234687 0.225425 0.175235 0.177033 0.189180 0.189932 0.431121 1.00000 -7.0881 2.0164 1.1311 7.4557 -121.7901 -105.4909 -113.7210 -2.7526 -0.5520 13.1264 -8.1228 8.1764 -0.0537 -2.7526 -0.5520 13.1264 -103.4080 30.1256 23.5305 -28.6552 3.1767 0.6906 -12.1779 1.3645 34.7493 8.3541 -7712.5589 -1383.4136 -695.6666 57.2912 59.6590 -99.6324 144.7270 -67.3524 8.2543 -1434.5380 -1342.9565 -388.5405 61.2953 -54.6472 6.7757 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Electronic spectrum triadimenol_RR CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1319.9708997 RMSD=5.490e-10 PG=C01 [X(C14H19Cl1N3O2)] 0 5.429564386 -1.2186465006 0.210025777 0 -2.6271174696 1.0377488152 -1.6415977754 0 0.0595915028 0.9672727367 -0.9421411762 0 -1.1976260613 -0.6202056615 0.2514416093 0 -1.8335792286 -1.3745652691 -0.6780831466 0 -1.1448613285 -2.7213502351 0.9109659205 0 -3.3368854526 1.7372170358 0.5891653657 0 -2.1573665293 1.6093323402 -0.4092060246 0 -0.9220605501 0.8229565317 0.0620146233 0 -4.0959668733 0.4129105845 0.7929613741 0 -2.8140570901 2.2512932316 1.9417701024 0 -4.3065477939 2.7788608417 -0.0025906845 0 -0.7744374137 -1.4719299265 1.1926479548 0 1.3228665917 0.4538093897 -0.6421456765 0 -1.8035352486 -2.6312216816 -0.2493442807 0 1.7471065501 -0.6844905921 -1.3170794079 0 2.139005476 1.0928312383 0.2854879263 0 3.0156768814 -1.2010555078 -1.061239109 0 3.4050822246 0.5773000407 0.5502820432 0 3.8259441162 -0.5648303198 -0.1261168187 0 -1.7721458514 2.6159747612 -0.5979182276 0 -0.5657151486 1.1686596901 1.0326664511 0 -3.5023237766 -0.334028627 1.3249927782 0 -4.9875636198 0.6005583997 1.3972139087 0 -4.4247002626 -0.0121278107 -0.1583117308 0 -3.6581480991 2.4933814733 2.5927397048 0 -2.2131088777 3.1585621217 1.822008796 0 -2.2081794071 1.502645802 2.4600188786 0 -5.1527108265 2.9266603514 0.673725557 0 -4.6976838396 2.4540796487 -0.9693195873 0 -3.8118597267 3.7457174724 -0.1397692035 0 -2.1026780517 1.391478416 -2.371193226 0 -0.2120989033 -1.1422794512 2.0521661197 0 -2.2630594752 -3.4417261688 -0.7937332463 0 1.090781834 -1.158169347 -2.0371609571 0 1.7944950222 1.9867468951 0.7917158722 0 3.3619418132 -2.0859303541 -1.5799886958 0 4.0548770108 1.0629116449 1.2671867015 0 -2.3063542324 -0.9003622026 -1.4556449295 Gaussian 16 24-Dec-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H19ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.4296,-1.2186,.21;-2.6271,1.0377,-1.6416;.0596,.9673,-.9421;-1.1976,-.6202,.2514;-1.8336,-1.3746,-.6781;-1.1449,-2.7214,.911;-3.3369,1.7372,.5892;-2.1574,1.6093,-.4092;-.9221,.823,.062;-4.096,.4129,.793;-2.8141,2.2513,1.9418;-4.3065,2.7789,-.0026;-.7744,-1.4719,1.1926;1.3229,.4538,-.6421;-1.8035,-2.6312,-.2493;1.7471,-.6845,-1.3171;2.139,1.0928,.2855;3.0157,-1.2011,-1.0612;3.4051,.5773,.5503;3.8259,-.5648,-.1261;-1.7721,2.616,-.5979;-.5657,1.1687,1.0327;-3.5023,-.334,1.325;-4.9876,.6006,1.3972;-4.4247,-.0121,-.1583;-3.6581,2.4934,2.5927;-2.2131,3.1586,1.822;-2.2082,1.5026,2.46;-5.1527,2.9267,.6737;-4.6977,2.4541,-.9693;-3.8119,3.7457,-.1398;-2.1027,1.3915,-2.3712;-.2121,-1.1423,2.0522;-2.2631,-3.4417,-.7937;1.0908,-1.1582,-2.0372;1.7945,1.9867,.7917;3.3619,-2.0859,-1.58;4.0549,1.0629,1.2672;-2.3064,-.9004,-1.4556; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triadimenol_RR CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 16 16 14 14 14 12 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 2 2 2 0 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 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1079 A 959 A 959 1386 1079 78 78 1758.2852471428 39 39 39 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 -0.0474876137 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.569128 0.000000 5.911205 2.777159 0.000000 6.654284 2.894107 2.350601 0.000000 7.318900 2.716123 3.022917 1.355548 0.000000 6.780303 4.779486 4.300076 2.202854 2.193910 0.000000 9.259132 2.443221 3.804441 3.201239 3.680902 4.978689 0.000000 8.120495 1.437415 2.368789 2.515630 3.013433 4.639271 1.550601 0.000000 6.673319 2.419845 1.411665 1.481397 2.491528 3.651365 2.635363 1.538316 0.000000 9.681815 2.911189 4.537242 3.124252 3.236887 4.306569 1.539976 2.575811 3.282697 0.000000 9.110253 3.787897 4.268900 3.703453 4.579500 5.345648 1.538559 2.523974 3.025438 2.518473 0.000000 10.526973 2.922037 4.819521 4.613413 4.880862 6.409615 1.541247 2.480345 3.909538 2.504989 2.507268 0.000000 6.286441 4.214719 3.347034 1.338055 2.151952 1.333270 4.150778 3.737995 2.562543 3.839913 4.310873 5.654522 0.000000 4.515337 4.116098 1.396247 2.881821 3.647930 4.310856 4.987640 3.674441 2.381556 5.605797 5.198241 6.124149 3.387274 0.000000 7.384045 4.009738 4.111006 2.159189 1.328121 1.337271 4.705052 4.258292 3.578448 3.950745 5.446199 5.966151 2.117154 4.409773 0.000000 4.022172 4.712245 2.390943 3.337041 3.702139 4.180486 5.945201 4.618524 3.361361 6.308571 6.327965 7.097141 3.643759 1.389691 4.187706 0.000000 4.021990 5.141267 2.418016 3.750835 4.774719 5.071783 5.522032 4.382714 3.081055 6.292432 5.349592 6.668646 3.986112 1.391020 5.449609 2.425011 0.000000 2.728237 6.098376 3.668007 4.451117 4.867463 4.848811 7.191128 5.923158 4.567724 7.524521 7.410977 8.400919 4.417957 2.404126 5.092087 1.393400 2.800740 0.000000 2.727586 6.434577 3.683981 4.765317 5.723830 5.631445 6.841129 5.738166 4.361527 7.506774 6.589096 8.038767 4.698975 2.402656 6.169579 2.797863 1.392422 2.431293 0.000000 1.764105 6.819600 4.147125 5.038043 5.743739 5.516795 7.557591 6.372372 4.950242 8.034759 7.503088 8.793916 4.870881 2.751238 5.998016 2.398807 2.400630 1.391319 1.392516 0.000000 8.198886 2.076305 2.488367 3.394753 3.991818 5.581868 2.151695 1.094229 2.091189 3.491158 2.769222 2.608475 4.573020 3.775714 5.258855 4.878053 4.289228 6.140654 5.681395 6.455907 0.000000 6.505332 3.379084 2.081209 2.051746 3.316947 3.934768 2.863448 2.192383 1.090256 3.618189 2.655863 4.202182 2.653653 2.623499 4.197005 3.782144 2.807052 4.777694 4.043468 4.861526 2.491787 0.000000 9.044574 3.383551 4.418203 2.558523 2.807087 3.380585 2.204285 2.931383 3.097013 1.092423 2.745544 3.478410 2.958665 5.269989 3.262134 5.887265 5.911099 6.995010 7.010204 7.474122 3.923471 3.311676 0.000000 10.641216 3.872624 5.575019 4.143270 4.260938 5.102732 2.160943 3.505823 4.284919 1.093288 2.783091 2.677356 4.699733 6.633404 4.826344 7.373908 7.229540 8.563975 8.435303 9.019789 4.287350 4.473073 1.756305 0.000000 9.934681 2.556107 4.656446 3.309330 2.973265 4.386409 2.191408 2.798729 3.607547 1.092540 3.482469 2.797825 4.156986 5.786685 3.706541 6.315537 6.670841 7.588678 7.883846 8.269199 3.759817 4.207666 1.776117 1.764046 0.000000 10.101633 4.594726 5.352194 4.607632 5.384083 6.028134 2.165480 3.470672 4.084246 2.785542 1.093095 2.690290 5.098994 6.279717 6.146429 7.389339 6.394681 8.458154 7.598172 8.529741 3.708414 3.708350 3.102533 2.603729 3.799140 0.000000 8.953709 4.082380 4.196122 4.216275 5.190737 6.045206 2.191574 2.716899 3.196786 3.484637 1.094814 2.802824 4.889512 5.088307 6.162779 6.348719 5.056584 7.393212 6.312232 7.357242 2.518908 2.701237 3.755967 3.797556 4.343510 1.767662 0.000000 8.414454 4.149084 4.123603 3.225760 4.273915 4.623024 2.197520 2.871657 2.804729 2.744147 1.093683 3.477977 3.536940 4.815783 4.959158 5.890189 4.877966 6.855504 6.001005 6.882819 3.283383 2.201493 2.517234 3.109388 3.750088 1.761131 1.774582 0.000000 11.374671 3.912458 5.798131 5.329285 5.598622 6.929586 2.172360 3.446764 4.764259 2.729444 2.744697 1.093270 6.227853 7.055467 6.554318 8.038109 7.528797 9.315079 8.875278 9.666773 3.625165 4.925437 3.712145 2.441610 3.139866 2.470640 3.164426 3.726785 0.000000 10.837017 2.597152 4.984275 4.815796 4.790244 6.553098 2.189644 2.735057 4.240229 2.762982 3.473272 1.092261 5.956469 6.352570 5.895316 7.176830 7.082927 8.536064 8.454958 9.081687 2.953459 4.767957 3.803459 3.019942 2.610447 3.710855 3.802752 4.343181 1.769175 0.000000 10.496246 3.315448 4.832359 5.103778 5.515494 7.073888 2.188840 2.715527 4.115117 3.472507 2.749858 1.094690 6.182646 6.120005 6.686608 7.205200 6.529276 8.481446 7.911971 8.770237 2.376268 4.307353 4.345764 3.692780 3.807534 3.009747 2.597947 3.789731 1.769325 1.772334 0.000000 8.379148 0.965645 2.626319 3.426982 3.254233 5.348396 3.225915 1.974803 2.763616 3.865575 4.454997 3.520249 4.760703 3.950087 4.557833 4.499072 5.013883 5.885131 6.287553 6.634461 2.180171 3.741412 4.312560 4.811342 3.501249 5.317359 4.551673 4.833642 4.575043 3.135032 3.666469 0.000000 5.935291 4.922269 3.672860 2.118120 3.183931 2.160057 4.494014 4.172983 2.885637 4.369055 4.277699 6.030081 1.078733 3.487540 3.169632 3.924267 3.693855 4.485006 4.277454 4.624301 4.856045 2.550463 3.465203 5.125574 4.889731 5.038403 4.749132 3.338609 6.547214 6.494894 6.454097 5.436941 0.000000 8.070073 4.573523 4.985580 3.191946 2.114470 2.162246 5.466897 5.066777 4.551714 4.553611 6.340114 6.595260 3.168880 5.296890 1.079092 4.894657 6.411326 5.740838 7.077201 6.767437 6.080714 5.241409 3.960121 5.344459 4.103486 6.974236 7.099888 5.919183 7.145619 6.381125 7.381450 5.086646 4.194406 0.000000 4.886567 4.336047 2.603829 3.280841 3.231997 4.016601 5.906360 4.567250 3.518939 6.113939 6.534837 6.983613 3.742880 2.144390 3.707188 1.083352 3.400070 2.158584 3.881070 3.388990 4.950953 4.193084 5.751513 7.199607 5.938352 7.571139 6.666563 6.179620 7.938258 6.906154 7.189165 4.100057 4.291893 4.243701 0.000000 4.881254 5.135394 2.656215 4.005108 5.159617 5.551596 5.141435 4.147513 3.044100 6.097090 4.757243 6.203313 4.326963 2.151346 5.946029 3.403641 1.083531 3.884174 2.153792 3.388178 3.879167 2.509565 5.807467 6.948702 6.601246 5.764693 4.300645 4.363369 7.011493 6.742999 5.949189 5.054334 3.925043 6.960296 4.288153 0.000000 2.869041 6.754998 4.542512 5.127587 5.320988 5.188438 8.012239 6.744514 5.432354 8.215564 8.328100 9.217381 5.017384 3.389344 5.361913 2.154263 3.883311 1.082591 3.410676 2.154713 7.030735 5.731039 7.656776 9.262570 8.182519 9.362875 8.376126 7.760528 10.134328 9.270500 9.356590 6.525369 5.182354 5.839265 2.495579 4.966747 0.000000 2.865809 7.287710 4.566463 5.608334 6.663279 6.440870 7.453359 6.457619 5.126395 8.190461 7.003540 8.629614 5.454654 3.388279 7.089956 3.880419 2.152949 3.409846 1.082591 2.154820 6.312275 4.627748 7.685445 9.055187 8.665506 7.955758 6.632287 6.390782 9.413046 9.140275 8.429859 7.159696 4.866841 8.028417 4.963645 2.487744 4.301369 0.000000 7.919609 1.973257 3.057686 2.054729 1.026152 3.204046 3.492860 2.723196 2.681303 3.159688 4.661880 4.432699 3.112381 3.958132 2.168839 4.061569 5.173547 5.345090 6.231191 6.283734 3.658647 3.674557 3.079452 4.192905 2.638072 5.452913 5.217909 4.595270 5.223224 4.148162 5.058076 2.476337 4.092575 2.626506 3.456177 5.495725 5.792289 7.192602 0.000000 C14H19ClN3O2(1+) 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 0 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,16.2/rA:39nClOONNN2CCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s5;/rC:5.6821,-.2335,-.4304;-2.5982,-.1914,1.7752;-.0174,-.8672,1.0036;-.8689,.9222,-.2608;-1.2472,1.8692,.6323;-.3005,2.8944,-1.0606;-3.5591,-.8085,-.3847;-2.3456,-.9363,.5721;-.9696,-.5293,.0176;-3.9563,.6542,-.657;-3.2454,-1.5189,-1.7129;-4.7399,-1.524,.3002;-.2793,1.5775,-1.2675;1.3219,-.7205,.6374;-.9102,3.0472,.1198;2.0553,.3041,1.2235;1.9042,-1.6035,-.2661;3.4025,.4549,.901;3.2483,-1.4535,-.5974;3.9795,-.4242,-.01;-2.2272,-1.996,.8178;-.7566,-1.0118,-.9366;-3.2122,1.1876,-1.253;-4.8908,.6718,-1.2242;-4.1228,1.2048,.2718;-4.1502,-1.5689,-2.3242;-2.896,-2.5434,-1.5482;-2.4884,-.9863,-2.2955;-5.6233,-1.4841,-.3426;-4.992,-1.0528,1.2528;-4.5078,-2.577,.489;-2.1532,-.6272,2.5131;.1412,1.063,-2.1172;-1.1201,3.9798,.6204;1.5756,.9739,1.9269;1.3183,-2.4038,-.7023;3.9882,1.2468,1.3503;3.7188,-2.133,-1.2967;-1.7935,1.5811,1.4518; 0.6429919 0.1624751 0.1479104 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= 959 RedAO= T EigKep= 1.06D-06 NBF= 959 NBsUse= 958 1.00D-06 EigRej= 9.22D-07 NBFU= 958 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= 1065 1065 1065 1065 1065 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1319.97654079928 -1320.03424480588 -0.057704006608 -1320.03422052823 0.000024277651 -1320.03455562800 -0.000335099769 -1320.03459429253 -0.000038664526 -1320.03459796377 -0.000003671239 -1320.03459839986 -0.000000436089 -1320.03459842454 -0.000000024683 -1320.03459842909 -0.000000004551 -1320.03459842949 -0.000000000400 -1320.03459842931 0.000000000178 -1320.03459842928 0.000000000033 -1320.03459843 12 1.314882233133e+03 -6.589305467630e+03 2.196154610625e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413230499 LenY= 1412065179 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. PT22883.900S 2024-12-24T06:20:01.000 -101.56644 -19.18779 -19.16086 -14.47170 -14.46195 -14.36859 -10.31802 -10.30380 -10.30311 -10.25815 -10.25717 -10.25338 -10.20459 -10.20413 -10.20392 -10.20241 -10.20151 -10.16716 -10.16495 -10.16111 -9.48114 -7.24494 -7.23642 -7.23605 -1.17159 -1.10640 -1.05861 -0.97435 -0.93256 -0.90827 -0.85751 -0.84090 -0.79418 -0.78156 -0.74062 -0.71813 -0.70411 -0.69696 -0.69559 -0.68671 -0.65109 -0.64098 -0.60397 -0.57553 -0.57043 -0.55886 -0.54628 -0.54155 -0.52310 -0.50737 -0.49772 -0.49663 -0.48982 -0.47555 -0.46692 -0.45280 -0.44730 -0.44182 -0.43281 -0.41239 -0.40107 -0.39798 -0.39623 -0.39298 -0.38476 -0.37726 -0.36978 -0.35825 -0.35513 -0.35136 -0.34890 -0.34213 -0.34096 -0.33213 -0.33060 -0.31717 -0.28768 -0.26403 -0.08156 -0.04561 -0.04064 -0.02206 -0.01411 -0.00399 0.00036 0.00274 0.00904 0.01785 0.02358 0.02391 0.02693 0.03145 0.03881 0.04177 0.04344 0.04592 0.05092 0.05616 0.05936 0.06263 0.06317 0.06580 0.06973 0.07406 0.08130 0.08187 0.08844 0.09089 0.09608 0.09801 0.10040 0.10317 0.10815 0.10968 0.11214 0.11582 0.11948 0.12063 0.12250 0.12996 0.13204 0.13643 0.13851 0.13999 0.14331 0.14463 0.14705 0.15012 0.15622 0.15788 0.16125 0.16607 0.16772 0.17135 0.17637 0.17933 0.18020 0.18297 0.18468 0.18689 0.18899 0.19173 0.19293 0.19455 0.20114 0.20276 0.20564 0.20631 0.21029 0.21264 0.21524 0.21915 0.22202 0.22389 0.22818 0.22958 0.23126 0.23295 0.23405 0.24022 0.24085 0.24522 0.24691 0.25179 0.25218 0.25713 0.25862 0.26094 0.26866 0.27014 0.27278 0.27491 0.27948 0.28637 0.29049 0.29179 0.29747 0.29844 0.30107 0.30617 0.31046 0.31369 0.31703 0.31793 0.32811 0.33079 0.33213 0.33489 0.34087 0.34650 0.34857 0.35214 0.35817 0.36384 0.36808 0.36985 0.37159 0.37728 0.38323 0.38774 0.39132 0.39511 0.39716 0.40186 0.40658 0.41006 0.41385 0.41639 0.41988 0.42444 0.43224 0.43534 0.43992 0.44384 0.44630 0.45055 0.45550 0.46320 0.46630 0.46956 0.47254 0.48017 0.48558 0.48717 0.49544 0.49927 0.50087 0.50438 0.51013 0.51466 0.51789 0.52367 0.52926 0.53237 0.53768 0.54216 0.54772 0.54881 0.55445 0.55705 0.55884 0.56179 0.56913 0.57110 0.57316 0.57572 0.57952 0.58029 0.58311 0.58745 0.59066 0.59331 0.59704 0.60245 0.60358 0.61030 0.61362 0.61774 0.62014 0.62569 0.63259 0.63580 0.64090 0.64242 0.64393 0.65282 0.65529 0.66149 0.66692 0.67026 0.67454 0.68404 0.68828 0.69300 0.69662 0.70275 0.70996 0.71548 0.71713 0.72228 0.72750 0.73074 0.73875 0.74276 0.74616 0.74897 0.75347 0.75965 0.76403 0.76837 0.76956 0.77585 0.78688 0.79042 0.79412 0.80170 0.80859 0.81538 0.81969 0.82579 0.83045 0.83288 0.83541 0.84306 0.85446 0.86215 0.86695 0.87045 0.87428 0.87846 0.88657 0.88795 0.89915 0.90985 0.91409 0.92214 0.93026 0.94039 0.94503 0.94866 0.95840 0.96811 0.97257 0.97520 0.98160 0.98770 0.99511 1.00105 1.00544 1.00975 1.01640 1.02085 1.02900 1.03283 1.04076 1.04844 1.05181 1.06159 1.06434 1.07151 1.08025 1.08336 1.08922 1.09032 1.09542 1.10536 1.10925 1.11594 1.12161 1.12730 1.12783 1.13144 1.13883 1.14412 1.14879 1.15165 1.15572 1.16073 1.16309 1.16850 1.17668 1.18161 1.18563 1.18917 1.19586 1.19831 1.20478 1.20931 1.22417 1.22658 1.22747 1.23300 1.23804 1.23969 1.24335 1.24959 1.25382 1.25835 1.26521 1.26727 1.27352 1.27561 1.28156 1.28666 1.29426 1.29493 1.29578 1.30608 1.31272 1.31436 1.31666 1.32461 1.33533 1.33743 1.33934 1.34305 1.34916 1.35862 1.36302 1.36500 1.37383 1.38195 1.38773 1.39019 1.39198 1.40320 1.40656 1.40992 1.42093 1.42623 1.43195 1.43416 1.44065 1.44555 1.45479 1.45848 1.46422 1.46735 1.47441 1.47953 1.49341 1.50069 1.50503 1.51512 1.51878 1.52206 1.53406 1.53850 1.54403 1.54914 1.55989 1.56110 1.56708 1.56885 1.58055 1.58292 1.59035 1.59513 1.60693 1.61030 1.62386 1.62483 1.63396 1.64400 1.65511 1.65889 1.66557 1.66884 1.67539 1.68795 1.69036 1.69420 1.70390 1.71693 1.72781 1.73447 1.74729 1.75640 1.76035 1.77419 1.78139 1.80077 1.80791 1.82559 1.82974 1.83558 1.83613 1.84739 1.85358 1.86179 1.86665 1.88380 1.89794 1.90506 1.90984 1.91354 1.93303 1.94540 1.94994 1.95806 1.96134 1.97104 1.98023 1.98817 1.99435 2.00541 2.01550 2.02823 2.03824 2.05510 2.06352 2.08142 2.08269 2.08814 2.09584 2.11093 2.11418 2.12047 2.13080 2.13498 2.14295 2.14941 2.16106 2.16845 2.17643 2.18541 2.19123 2.20387 2.20746 2.21881 2.22674 2.23137 2.25119 2.25922 2.26152 2.27274 2.28279 2.30354 2.31061 2.31381 2.34876 2.35863 2.36158 2.37217 2.38535 2.39020 2.40415 2.40718 2.42415 2.43351 2.45340 2.46053 2.48229 2.49255 2.50806 2.51723 2.52522 2.53112 2.54202 2.55618 2.56095 2.57301 2.59417 2.60841 2.62025 2.63289 2.64509 2.65791 2.67748 2.69161 2.71022 2.74498 2.75565 2.77358 2.79126 2.79529 2.80166 2.80430 2.80970 2.81821 2.82270 2.83199 2.84430 2.84860 2.86250 2.86573 2.87457 2.87910 2.88537 2.89101 2.89835 2.90637 2.91326 2.92497 2.93241 2.93493 2.94861 2.95912 2.97139 2.97346 2.98293 2.99115 3.00059 3.00523 3.00862 3.03255 3.03661 3.04359 3.04732 3.06158 3.06756 3.07056 3.08872 3.10121 3.11055 3.12325 3.12432 3.13861 3.14180 3.14848 3.15687 3.16023 3.16548 3.17854 3.18791 3.19981 3.20833 3.20977 3.21776 3.22033 3.23637 3.24519 3.24836 3.25513 3.25926 3.27030 3.27550 3.27788 3.28975 3.29486 3.29987 3.31035 3.31866 3.33295 3.34421 3.34810 3.35720 3.36468 3.36890 3.37884 3.38410 3.39508 3.40035 3.41310 3.42258 3.43121 3.43222 3.45425 3.46884 3.47307 3.47995 3.48425 3.49571 3.50063 3.51557 3.52639 3.53393 3.54219 3.55135 3.56358 3.58340 3.58776 3.59539 3.60870 3.61398 3.62802 3.63324 3.64518 3.66537 3.66748 3.68009 3.68250 3.69336 3.71512 3.71824 3.73353 3.74472 3.75016 3.76632 3.78342 3.78977 3.80059 3.80744 3.81364 3.82693 3.83708 3.85744 3.87340 3.87785 3.88485 3.89069 3.90009 3.92297 3.93427 3.94416 3.95414 3.95641 3.96891 3.97709 3.98282 3.99059 4.01158 4.01522 4.02975 4.03983 4.05580 4.06639 4.07733 4.09119 4.11306 4.13113 4.14747 4.15601 4.17467 4.18650 4.19305 4.20807 4.22675 4.23335 4.23889 4.25972 4.26247 4.27943 4.29620 4.30841 4.31263 4.32614 4.33369 4.33855 4.34600 4.35057 4.36221 4.36721 4.37055 4.37816 4.38668 4.38877 4.39398 4.40609 4.42300 4.43149 4.44189 4.44756 4.46399 4.46821 4.48056 4.48704 4.49313 4.50216 4.51804 4.52676 4.53586 4.53961 4.54371 4.55227 4.56709 4.57412 4.59291 4.60345 4.61076 4.63214 4.64222 4.64285 4.66054 4.67340 4.67949 4.68845 4.69770 4.72219 4.74221 4.76445 4.77132 4.78155 4.78500 4.79785 4.80445 4.81355 4.82697 4.84142 4.87391 4.89506 4.90627 4.93341 4.93993 4.95965 4.97082 4.98857 4.99430 5.02711 5.05600 5.06813 5.11423 5.14578 5.14878 5.17277 5.20064 5.21691 5.24449 5.26131 5.30205 5.31277 5.32662 5.37091 5.37229 5.40357 5.41285 5.42429 5.43833 5.47682 5.47934 5.50026 5.51458 5.59770 5.60124 5.62858 5.64182 5.66227 5.68072 5.71181 5.74772 5.77993 5.79296 5.81503 5.82690 5.83330 5.85026 5.86704 5.88325 5.88556 5.92320 5.93173 5.93969 5.96156 5.97296 5.98581 6.00135 6.11711 6.15886 6.20482 6.24389 6.35586 6.36685 6.47197 6.56907 6.60743 6.65661 6.72414 6.76819 7.07590 7.11149 7.12855 7.14589 7.16651 7.17170 7.18307 7.22783 7.23980 7.25447 7.26759 7.27972 7.28648 7.29226 7.30773 7.32523 7.33971 7.34678 7.35010 7.35645 7.37836 7.38933 7.40960 7.41769 7.44142 7.45664 7.46347 7.52969 7.55838 7.58491 7.59756 7.60299 7.61665 7.63213 7.66461 7.68196 7.69375 7.76111 7.80983 7.83803 7.84402 7.86786 7.87777 7.89985 7.91718 7.92589 7.92854 7.95378 7.96546 7.99628 8.00508 8.00893 8.02092 8.14092 8.16319 8.18131 8.19946 8.26051 8.27335 8.28558 8.33705 8.38790 8.40799 8.44495 8.46810 8.61088 8.67653 8.72501 8.78212 8.88781 9.36377 10.01641 10.12118 10.40115 10.45567 10.52171 10.53631 10.58920 10.62331 10.72665 10.84005 10.85679 10.99947 11.09173 11.31628 11.50279 12.27744 14.48188 14.48365 14.49532 14.51321 14.54502 14.68636 14.86101 14.99609 15.08177 15.13904 23.88934 24.30123 24.39847 24.40712 24.42134 24.45875 24.53328 24.93538 24.94614 24.96167 25.14195 25.36700 25.38789 25.79065 26.03507 27.07186 28.07420 36.13384 36.18995 36.31481 50.26009 50.31749 216.02637 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 Cl O O N N N C 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 -0.304933 -0.804340 -0.756839 0.204317 -0.733234 -0.903657 -0.538332 0.900623 0.402337 -0.531244 -0.413055 -0.338655 0.397971 0.407802 0.646964 -0.359788 0.282776 -0.583641 -0.926516 1.318111 0.159159 0.207387 0.165619 0.157888 0.161454 0.155766 0.155064 0.173801 0.160849 0.159030 0.155270 0.319775 0.253336 0.240973 0.175494 0.166228 0.168632 0.170277 0.327332 1.00000 -7.1418 2.0535 1.2220 7.5309 -121.3789 -105.1168 -113.2440 -2.8814 -0.6553 12.7348 -8.1324 8.1298 0.0026 -2.8814 -0.6553 12.7348 -104.3509 31.0169 23.8649 -28.2754 3.2417 1.9374 -12.1413 1.4539 34.3840 7.7567 -7704.2074 -1378.7243 -694.0104 53.5204 58.7474 -99.6132 141.3590 -67.9518 6.9987 -1431.8563 -1339.5571 -387.3466 60.1756 -53.9963 6.3234 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON07 APULGAR 2024-12-24T00:00:00.000 0 Single Point triadimenol_RR CONF10 octanol 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-1320.0345984 RMSD=4.910e-09 Dipole=-2.9347142,-0.0167787,-0.407286 Quadrupole=-3.9798165,2.927206,1.0526105,4.9186928,3.3887878,9.0873423 PG=C01 [X(C14H19Cl1N3O2)] 0 5.429564386 -1.2186465006 0.210025777 0 -2.6271174696 1.0377488152 -1.6415977754 0 0.0595915028 0.9672727367 -0.9421411762 0 -1.1976260613 -0.6202056615 0.2514416093 0 -1.8335792286 -1.3745652691 -0.6780831466 0 -1.1448613285 -2.7213502351 0.9109659205 0 -3.3368854526 1.7372170358 0.5891653657 0 -2.1573665293 1.6093323402 -0.4092060246 0 -0.9220605501 0.8229565317 0.0620146233 0 -4.0959668733 0.4129105845 0.7929613741 0 -2.8140570901 2.2512932316 1.9417701024 0 -4.3065477939 2.7788608417 -0.0025906845 0 -0.7744374137 -1.4719299265 1.1926479548 0 1.3228665917 0.4538093897 -0.6421456765 0 -1.8035352486 -2.6312216816 -0.2493442807 0 1.7471065501 -0.6844905921 -1.3170794079 0 2.139005476 1.0928312383 0.2854879263 0 3.0156768814 -1.2010555078 -1.061239109 0 3.4050822246 0.5773000407 0.5502820432 0 3.8259441162 -0.5648303198 -0.1261168187 0 -1.7721458514 2.6159747612 -0.5979182276 0 -0.5657151486 1.1686596901 1.0326664511 0 -3.5023237766 -0.334028627 1.3249927782 0 -4.9875636198 0.6005583997 1.3972139087 0 -4.4247002626 -0.0121278107 -0.1583117308 0 -3.6581480991 2.4933814733 2.5927397048 0 -2.2131088777 3.1585621217 1.822008796 0 -2.2081794071 1.502645802 2.4600188786 0 -5.1527108265 2.9266603514 0.673725557 0 -4.6976838396 2.4540796487 -0.9693195873 0 -3.8118597267 3.7457174724 -0.1397692035 0 -2.1026780517 1.391478416 -2.371193226 0 -0.2120989033 -1.1422794512 2.0521661197 0 -2.2630594752 -3.4417261688 -0.7937332463 0 1.090781834 -1.158169347 -2.0371609571 0 1.7944950222 1.9867468951 0.7917158722 0 3.3619418132 -2.0859303541 -1.5799886958 0 4.0548770108 1.0629116449 1.2671867015 0 -2.3063542324 -0.9003622026 -1.4556449295