Gaussian 16 GINC-HAMILTON37 APULGAR Optimization Imiprothrin_RS CONF30 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 85 85 638 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H22N2O4)] C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 296.1928999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9297,1.0216,-.4605;2.3733,2.2357,-1.6417;-.9959,2.3329,1.9007;-2.109,.1968,-1.9688;-1.2948,1.4607,-.2062;-3.1573,.3064,.0796;3.5041,-.019,.9429;2.9816,-1.0729,.0245;3.1971,.3389,-.5016;4.9725,-.0535,1.2978;2.641,.4972,2.0685;1.6595,-1.7172,.2324;2.1517,1.2924,-.9281;.8442,-2.1526,-.7271;-.4377,-2.8562,-.4018;1.1123,-1.964,-2.1873;-.0969,1.9273,-.8209;-1.6097,1.6664,1.1169;-2.1899,.5873,-.8343;-2.8822,.8824,1.3664;-4.2053,-.6499,-.1557;-4.0512,-1.8573,.6523;-3.9285,-2.8355,1.3354;3.7403,-1.7559,-.3527;4.0777,.4681,-1.1207;5.3414,.9444,1.5408;5.1422,-.692,2.1669;5.5814,-.4418,.4805;1.5782,.4948,1.8452;2.7927,-.1178,2.9579;2.9207,1.5193,2.3289;1.3713,-1.8852,1.2662;-.6243,-2.9007,.6707;-1.2885,-2.3596,-.8729;-.4302,-3.8803,-.7841;.3347,-1.3396,-2.6343;2.076,-1.5006,-2.389;1.0845,-2.9209,-2.7144;.1245,2.9326,-.462;-.2389,1.9524,-1.9009;-2.7114,.1236,2.1365;-3.6799,1.5451,1.7137;-4.1954,-.9038,-1.2165;-5.1783,-.1951,.0525;-3.8195,-3.7114,1.9287; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499839/Gau-821719.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499839/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Imiprothrin_RS CONF30 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3361 1.4157 1.2034 1.198 1.2026 1.4249 1.3755 1.3994 1.3601 1.4365 1.4381 1.4923 1.5195 1.5111 1.5094 1.5219 1.4853 1.0883 1.4778 1.0842 1.0913 1.0917 1.0907 1.086 1.092 1.0912 1.3322 1.0863 1.498 1.4966 1.0896 1.092 1.0932 1.0929 1.0882 1.0928 1.0901 1.0896 1.5154 1.0945 1.0936 1.461 1.0908 1.094 1.1993 1.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 116.3894 123.9434 123.262 112.2476 112.516 123.0745 123.5537 117.9497 120.0127 115.1508 120.8509 112.8488 122.1322 114.3585 125.226 111.3262 113.3719 124.6962 114.0079 126.7338 115.0223 109.4422 111.094 110.574 111.9986 107.7637 107.6788 107.5495 113.9245 109.5895 110.5897 107.5956 107.578 107.3095 125.8544 115.8737 118.195 122.3326 114.5313 123.1356 121.3868 123.495 115.1102 112.3007 111.062 110.9919 108.0456 107.8892 106.2964 110.0928 113.1508 110.8368 108.1253 106.5523 107.821 106.8788 111.0314 111.1984 109.3099 108.9964 109.3625 126.5295 127.6116 105.8589 125.6667 127.9239 106.3968 102.7491 112.4733 112.8187 110.0913 110.5613 108.0897 112.4738 107.8946 109.9107 110.1574 109.3941 106.8461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1213 178.8542 180.8191 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 -1.5941 178.6508 -179.2207 -60.0844 61.9285 79.4545 -40.791 -160.2741 -91.3995 148.355 28.8719 5.9562 -174.1251 177.7 -2.3813 -4.8364 176.375 -176.6456 4.5658 176.2595 -4.9881 6.5231 -174.7245 3.5048 -114.8377 122.5736 173.184 54.8415 -67.7472 109.5184 -12.1803 -128.3383 -59.0905 179.2108 63.0528 139.9821 -3.0138 -4.5192 -147.5151 -135.1895 3.535 6.0826 144.8071 152.7073 -87.684 32.2503 83.9889 -156.4023 -36.4681 -60.361 59.2478 179.182 -31.6826 88.9091 -152.9881 40.0583 160.6499 -81.2473 -177.8594 -57.2678 60.835 -1.7967 -145.572 141.0471 -2.7282 147.1683 -36.0967 72.6902 -110.5748 -69.5087 107.2262 -54.7239 125.5231 19.599 -160.154 164.9972 -14.7558 176.6553 -4.4267 -0.0114 178.9066 3.429 124.5426 -117.4338 -175.5745 -54.461 63.5627 -116.8489 4.261 125.518 62.131 -176.759 -55.502 179.315 -60.6804 58.6816 -0.6026 119.4021 -121.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 661 A 638 A 1004 661 2059.6079787838 45 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= 638 RedAO= T EigKep= 1.43D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 Berny optimization. local minimum Step number 25 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00064 0.00158 0.00287 0.00470 0.00630 0.00736 0.00806 0.00838 0.01090 0.01222 0.01387 0.01505 0.01721 0.01865 0.01937 0.02101 0.02211 0.02335 0.02555 0.03182 0.03348 0.03682 0.03888 0.04031 0.04611 0.04727 0.05402 0.05534 0.05625 0.05697 0.05791 0.05908 0.07016 0.07054 0.07201 0.07275 0.07398 0.07461 0.07583 0.07696 0.08195 0.08378 0.08592 0.08616 0.09639 0.09811 0.10011 0.10152 0.11290 0.13262 0.13985 0.15646 0.15940 0.15980 0.15994 0.15998 0.16000 0.16006 0.16012 0.16034 0.16041 0.16056 0.16091 0.16117 0.16254 0.16494 0.17762 0.19148 0.20716 0.22763 0.22811 0.23767 0.24069 0.24467 0.24670 0.24774 0.25009 0.25070 0.25367 0.25543 0.26155 0.26447 0.28765 0.29793 0.31015 0.31346 0.31435 0.32507 0.32753 0.32904 0.34256 0.34312 0.34390 0.34442 0.34471 0.34497 0.34542 0.34611 0.34624 0.34648 0.34672 0.34697 0.34730 0.34755 0.34839 0.34852 0.34927 0.35041 0.35205 0.35285 0.35489 0.36177 0.36804 0.37174 0.38041 0.38137 0.39453 0.41473 0.44679 0.45266 0.47422 0.53908 0.57878 0.60585 1.01432 1.03649 1.05330 1.05796 1.16143 -2.65224238e-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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56110 2.71502 2.29017 2.27794 2.28771 2.70649 2.61928 2.67555 2.58534 2.74302 2.74761 2.83724 2.90138 2.87159 2.86784 2.91811 2.81997 2.05736 2.79431 2.04715 2.06815 2.06921 2.06550 2.05409 2.06928 2.06746 2.52746 2.05566 2.84618 2.84410 2.06315 2.06720 2.07255 2.07038 2.06000 2.07171 2.05875 2.05669 2.88257 2.06810 2.06826 2.76707 2.06493 2.07164 2.26950 2.00905 2.02385 2.17002 2.13955 1.95891 1.96245 2.14287 2.16929 2.05723 2.09237 2.00524 2.10686 1.97310 2.13991 1.99818 2.17838 1.93358 1.98209 2.20125 2.00335 2.18840 2.00986 1.90377 1.93344 1.92309 1.95212 1.88407 1.88592 1.88301 1.96991 1.90945 1.92606 1.89300 1.88318 1.87978 2.20009 2.01665 2.06552 2.13162 1.99235 2.15917 2.12052 2.15747 2.00501 1.96110 1.92673 1.93093 1.89504 1.88739 1.85921 1.91144 1.97071 1.93017 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-0.00000 0.00019 0.00015 0.00040 0.00050 0.00048 -0.00062 -0.00070 -0.00069 -0.00009 -0.00017 -0.00016 0.00042 0.00028 -0.00006 -0.00021 -0.00031 -0.00039 0.00016 0.00008 0.00001 0.00010 -0.00034 -0.00026 -0.00021 -0.00021 -0.00020 0.00015 0.00015 0.00016 0.00018 0.00019 0.00019 -0.00022 -0.00021 -0.00020 -0.00009 -0.00002 -0.00011 -0.00003 0.00003 -0.00000 0.00002 -0.00001 0.00011 0.00011 0.00010 0.00011 0.00011 0.00010 0.00012 0.00012 0.00011 0.00014 0.00014 0.00013 0.00013 0.00013 0.00012 0.00013 0.00012 0.00012 0.00012 0.00002 0.00013 0.00004 -0.00009 -0.00006 -0.00018 -0.00015 -0.00018 -0.00015 -0.00018 -0.00022 -0.00022 -0.00026 -0.00014 -0.00018 0.00006 0.00002 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00004 0.00004 0.00010 0.00012 0.00011 0.00007 0.00009 0.00008 0.00010 0.00011 0.00009 0.00025 0.00026 0.00024 2.56111 2.71503 2.29016 2.27794 2.28772 2.70648 2.61927 2.67557 2.58529 2.74301 2.74760 2.83721 2.90140 2.87158 2.86783 2.91809 2.81995 2.05737 2.79429 2.04715 2.06815 2.06921 2.06550 2.05409 2.06929 2.06746 2.52746 2.05566 2.84618 2.84409 2.06315 2.06720 2.07255 2.07038 2.06000 2.07171 2.05874 2.05669 2.88258 2.06809 2.06827 2.76707 2.06492 2.07164 2.26950 2.00905 2.02382 2.17000 2.13951 1.95890 1.96247 2.14291 2.16929 2.05723 2.09238 2.00525 2.10685 1.97310 2.13996 1.99811 2.17846 1.93354 1.98207 2.20120 2.00333 2.18842 2.00986 1.90381 1.93346 1.92310 1.95214 1.88406 1.88591 1.88299 1.96992 1.90946 1.92608 1.89298 1.88317 1.87976 2.20012 2.01663 2.06551 2.13161 1.99236 2.15918 2.12053 2.15747 2.00500 1.96111 1.92675 1.93092 1.89503 1.88739 1.85921 1.91145 1.97072 1.93018 1.89490 1.86438 1.88882 1.86125 1.91792 1.92421 1.90963 1.91078 1.93841 2.21063 2.22561 1.84695 2.18746 2.23830 1.85732 1.79644 1.95870 1.96583 1.91900 1.92349 1.89856 1.96696 1.86322 1.91535 1.92866 1.91181 1.87521 3.13966 3.14078 3.11749 3.15776 0.01156 -3.12047 2.95656 -1.25852 0.88369 1.41706 -0.65646 -2.78451 -1.52619 2.68347 0.55542 0.13204 -3.01163 3.09329 -0.05038 -0.11942 3.03676 -3.08430 0.07187 3.09268 -0.06406 0.08561 -3.07113 0.03388 -2.02845 2.10498 3.03856 0.97623 -1.17352 2.00689 -0.11361 -2.14068 -0.98410 -3.10460 1.15152 2.45665 -0.06313 -0.06642 -2.58620 -2.39932 0.07037 0.06252 2.53221 2.67389 -1.52564 0.56874 1.46815 -2.73139 -0.63700 -1.04571 1.03795 3.13233 -0.57433 1.53503 -2.68291 0.68483 2.79419 -1.42375 -3.12509 -1.01573 1.04951 -0.05486 -2.51487 2.41830 -0.04171 2.52919 -0.65960 1.22816 -1.96062 -1.22912 1.86528 -0.74700 2.40432 0.54178 -2.59008 3.03559 -0.09626 3.07963 -0.08365 -0.01358 3.10633 0.08401 2.20222 -2.02738 -3.03768 -0.91946 1.13412 -2.06902 0.04471 2.16407 1.05219 -3.11726 -0.99791 -3.13319 -1.04319 1.04954 0.01050 2.10050 -2.08995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001672 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.297011e-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 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3553 1.4367 1.2119 1.2054 1.2106 1.4322 1.3861 1.4158 1.3681 1.4515 1.454 1.5014 1.5353 1.5196 1.5176 1.5442 1.4923 1.0887 1.4787 1.0833 1.0944 1.095 1.093 1.087 1.095 1.0941 1.3375 1.0878 1.5061 1.505 1.0918 1.0939 1.0967 1.0956 1.0901 1.0963 1.0894 1.0884 1.5254 1.0944 1.0945 1.4643 1.0927 1.0963 1.201 1.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.9583 124.3329 122.5873 112.2374 112.4404 122.7773 124.2914 117.8704 119.8842 114.8919 120.7144 113.0505 122.6078 114.4871 124.8123 110.7862 113.5652 126.1224 114.7833 125.3861 115.1564 109.0782 110.7778 110.1848 111.8484 107.9494 108.0555 107.8888 112.8675 109.4034 110.3553 108.4607 107.8981 107.7034 126.0558 115.5455 118.3458 122.1331 114.1534 123.7111 121.497 123.614 114.8785 112.363 110.3933 110.6342 108.5775 108.1396 106.5251 109.5177 112.9131 110.5909 108.5694 106.8224 108.2222 106.6442 109.8863 110.2501 109.4087 109.4818 111.0648 126.6585 127.5189 105.8225 125.3328 128.245 106.4161 102.929 112.2242 112.6334 109.9508 110.2069 108.7809 112.6992 106.754 109.7416 110.5043 109.5374 107.4421 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A80 A81 A82 21 22 21 22 23 22 23 45 23 7 7 7 -1 -1 -2 179.8877 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.9551 178.6187 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 0.6517 -178.7981 169.3755 -72.1369 50.6042 81.2271 -37.5727 -159.5013 -87.4392 153.761 31.8324 7.5412 -172.5697 177.2361 -2.8748 -6.8242 174.0157 -176.7268 4.1132 177.1969 -3.6756 4.9245 -175.948 1.9533 -116.2096 120.6178 174.0882 55.9253 -67.2472 114.9761 -6.5201 -122.663 -56.372 -177.8683 65.9889 140.7612 -3.6162 -3.7993 -148.1766 -137.4728 4.0319 3.5809 145.0856 153.1966 -87.419 32.5807 84.1125 -156.5031 -36.5034 -59.9214 59.4629 179.4627 -32.9147 87.943 -153.7269 39.2304 160.088 -81.5818 -179.0618 -58.2042 60.126 -3.1503 -144.0929 138.5506 -2.392 144.917 -37.7888 70.3787 -112.3271 -70.4128 106.8814 -42.7897 137.7704 31.0544 -148.3855 173.9347 -5.5052 176.4465 -4.794 -0.7795 177.9799 4.8133 126.1778 -116.1608 -174.048 -52.6834 64.978 -118.5518 2.5552 123.9853 60.2823 -178.6107 -57.1806 -179.5245 -59.777 60.1287 0.5876 120.3351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0531511931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 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3.413680 3.533660 6.633004 4.227611 4.928067 5.906243 3.914118 2.630590 2.828616 4.926955 4.905101 2.672537 3.020371 2.175079 3.491077 1.090107 4.296790 6.016568 4.810616 6.630917 6.517415 6.806603 7.269346 2.691931 3.045440 5.669916 5.583346 4.681430 4.662573 5.567701 5.644283 3.753423 4.328312 3.772829 3.832444 1.774635 0.000000 4.624912 5.153327 7.434223 4.205277 5.547851 5.862835 5.263002 3.815015 4.449069 6.297430 6.089281 3.239441 4.600025 2.151176 2.787799 1.096302 5.316793 6.608392 4.975773 6.836819 6.072331 6.209566 6.584770 3.755957 4.760103 7.162373 6.756325 6.062916 5.706381 6.566900 6.969404 4.134736 3.814704 3.053169 2.658385 1.759949 1.771335 0.000000 2.077475 2.786123 2.682091 3.873707 2.067636 4.278343 4.774298 5.020799 4.096736 6.041535 4.372314 5.001466 2.744283 5.162201 5.829432 5.272946 1.089442 2.671567 3.348891 4.097127 5.682835 6.520221 7.347459 5.997945 4.782930 6.007290 6.800931 6.568390 3.678064 5.348698 4.255762 5.329759 6.004449 5.489718 6.857508 4.778135 5.178383 6.336250 0.000000 2.081134 2.513562 3.918820 2.587894 2.067719 3.925086 5.047538 4.767336 3.992675 6.396907 5.063809 4.580887 2.596162 4.307639 4.955263 4.024706 1.088353 3.347153 2.634021 4.365654 5.097552 6.056944 6.975289 5.600567 4.581714 6.598830 7.201550 6.688419 4.333914 6.032528 5.265151 5.172418 5.426016 4.469487 5.856179 3.304773 4.030268 4.995290 1.795475 0.000000 4.580870 6.745023 2.813290 4.186536 3.066888 2.122816 6.365111 6.243833 6.532916 7.767351 5.373218 5.173101 5.925222 5.172231 4.612249 6.204831 4.361343 2.159564 3.075396 1.094390 2.883227 2.843562 3.311322 7.226996 7.595822 8.137693 7.920260 8.519949 4.335867 5.557405 5.812071 4.688637 4.023790 4.264696 5.551648 5.896514 6.825460 6.959159 4.767624 5.106860 0.000000 5.151617 7.040281 2.819161 4.236989 3.065554 2.127819 7.482151 7.412707 7.401840 8.915495 6.518837 6.461094 6.482336 6.310552 5.811443 7.053359 4.422785 2.162873 3.107492 1.094478 2.961618 3.582928 4.382739 8.432153 8.402099 9.158523 9.216392 9.646129 5.461715 6.891429 6.761817 6.170786 5.451085 5.195643 6.745054 6.496479 7.640942 7.837676 4.628950 5.022072 1.779558 0.000000 5.455024 7.089478 5.541283 2.462233 3.881801 2.055242 7.775902 6.959129 7.301360 9.271693 7.474030 5.698807 6.549927 4.784864 3.790694 5.119127 4.991846 4.346036 2.514867 3.425226 1.092711 2.111637 3.224197 7.671381 8.157440 9.865530 9.623852 9.644079 6.456849 7.888726 8.139019 5.774579 3.974490 2.767729 4.272401 4.436031 6.059194 5.442954 5.857521 4.941594 3.823103 3.887273 0.000000 6.239004 8.019810 5.284091 3.670058 4.244751 2.095858 8.635715 8.056303 8.323274 10.140772 8.044188 6.810810 7.481177 6.128708 5.139943 6.652809 5.587236 4.207694 3.201213 2.911415 1.096264 2.102268 3.199199 8.886503 9.258517 10.629787 10.439689 10.661213 6.970071 8.394170 8.581875 6.682068 5.017169 4.241464 5.723096 5.983476 7.527326 7.091140 6.224380 5.734704 3.322916 2.889968 1.764634 0.000000 7.207089 9.335026 6.709612 5.902728 6.227354 4.487130 8.193499 7.528569 8.490138 9.450933 7.584155 6.075102 8.353330 5.706669 4.364492 6.865344 7.398324 5.915484 5.447135 4.721976 3.728189 2.264044 1.063145 8.136339 9.482991 10.177892 9.312744 9.999657 6.754387 7.390557 8.414971 5.457767 3.575490 4.303500 4.563878 6.844714 7.804072 7.061922 8.160322 7.851382 3.998930 5.229443 4.245494 4.219965 0.000000 C17H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.055,-.9821,.4747;2.5724,-1.5825,2.0206;-.9898,-2.9272,-1.4086;-1.8775,.0052,2.0132;-1.157,-1.6152,.494;-3.0813,-.5568,.1098;3.3946,.2354,-1.1046;2.7813,1.348,-.3045;3.2015,.0432,.4064;4.8389,.3931,-1.5498;2.5473,-.5371,-2.0987;1.3713,1.796,-.4993;2.2792,-.9152,1.0524;.5438,2.23,.4576;-.8385,2.733,.1341;.8923,2.2336,1.9218;.1184,-1.8823,1.0884;-1.5679,-2.114,-.7322;-2.0383,-.6256,.9925;-2.8936,-1.4245,-1.0385;-4.1567,.4137,.2362;-4.1867,1.3712,-.8712;-4.2128,2.1345,-1.798;3.4658,2.1587,-.0604;4.1101,.1102,.9925;5.3131,-.5842,-1.6828;4.8835,.9229,-2.5071;5.4285,.9599,-.8247;1.5111,-.6342,-1.785;2.5699,-.0287,-3.0683;2.9511,-1.5439,-2.2415;1.0186,1.801,-1.5284;-1.0862,2.6163,-.9228;-1.5867,2.2004,.7283;-.9335,3.7948,.3918;.1924,1.59,2.4662;1.907,1.8866,2.1174;.7879,3.2414,2.3405;.4053,-2.9129,.882;.0654,-1.6981,2.1597;-2.8146,-.862,-1.9739;-3.6912,-2.1671,-1.1402;-4.0035,.9316,1.1861;-5.1197,-.1066,.2971;-4.2328,2.8229,-2.608; 0.3893585 0.1877435 0.1682484 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= 659 659 659 659 659 MxSgAt= 45 MxSgA2= 45. 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 1 -1.31100199e+00 7.97769217e-01 -1.01792538e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 7 7 6 6 6 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 1 1 1 -0.004563164 -0.009216336 0.008607876 0.002262014 0.012589982 -0.009787694 0.007445122 0.008023757 0.009786616 0.002035059 -0.005365253 -0.013946253 0.004275331 0.003621461 -0.000774104 -0.003876497 -0.000212012 -0.000041579 0.002473049 0.000499205 0.006103266 -0.000239586 -0.008596032 0.000331921 0.002177855 0.005254409 -0.007731338 0.003996721 -0.000167037 0.000300170 -0.002944717 0.001610578 0.002868095 0.000224338 -0.001272630 0.002788018 0.009604314 -0.006901039 0.002000139 -0.000797893 -0.000816174 -0.000357170 -0.003096894 -0.000804460 0.001257477 0.001293699 0.001004910 -0.003491346 -0.004921846 0.010700869 -0.006044818 -0.004374382 -0.002492170 0.000310763 -0.002417449 -0.000949831 0.000517371 -0.002310376 0.000967051 0.008019611 -0.005767842 -0.004963153 -0.001815703 -0.001266514 -0.001014508 -0.000478575 0.000446765 -0.003181262 0.002342870 0.000240699 -0.000264752 -0.000487830 -0.001012592 0.001186390 -0.000414179 0.000343852 0.002198612 0.000601124 -0.000123569 -0.001324129 0.001935510 0.000647767 -0.000655525 -0.001515401 -0.001344433 0.000208224 -0.002214760 0.000574557 -0.001426480 0.001580751 0.000687203 0.001937707 0.000130367 -0.000167836 0.000339096 0.001016670 -0.000170418 0.000071231 0.001809476 -0.001578763 0.001590890 -0.001231650 0.000172889 -0.002144026 -0.001159444 -0.001962378 0.001285189 -0.000590907 0.001320434 0.000938885 0.000276510 -0.000352803 -0.002189964 -0.000859464 0.001635014 -0.000636548 0.001467214 0.000866314 -0.001665339 -0.000407595 0.000747188 -0.000585496 0.000292756 -0.000336011 0.001127896 0.000028853 0.001372953 0.000288145 -0.001439117 -0.001364301 0.001042276 0.000632159 0.000147126 0.000357394 -0.000216658 0.013946253 0.003648702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1071.75011718252 -1071.75011887041 -0.000001687888 -1071.75011887602 -0.000000005611 -1071.75011888909 -0.000000013071 -1071.75011889148 -0.000000002391 -1071.75011889189 -0.000000000413 -1071.75011889206 -0.000000000164 -1071.75011889183 0.000000000229 -1071.75011889193 -0.000000000097 -1071.75011889 9 1.067353461241e+03 -6.614115010736e+03 2.417521323273e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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) PT201654.200S Mon Oct 7 19:49:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H 0.031985 -0.249943 -0.290884 -0.314387 0.076043 0.077846 -0.014987 0.157393 -0.256085 -0.213131 -0.609007 -0.592099 0.032479 0.835513 -0.721035 -0.765509 -0.020397 0.046444 -0.253454 -0.201180 -0.581098 1.560688 -1.350249 0.162684 0.167642 0.151825 0.149036 0.134488 0.150388 0.141438 0.152174 0.115696 0.132316 0.153342 0.143965 0.177839 0.147687 0.142866 0.211121 0.206754 0.214483 0.189702 0.219158 0.191184 0.159265 -0.00000 -19.17310 -19.13310 -19.12385 -19.10903 -14.38702 -14.38018 -10.33254 -10.31508 -10.30464 -10.28145 -10.26396 -10.25028 -10.20126 -10.20096 -10.19232 -10.19136 -10.19030 -10.17522 -10.16796 -10.16070 -10.16001 -10.15851 -10.15497 -1.12140 -1.10227 -1.07751 -1.02672 -1.00768 -0.95544 -0.88674 -0.82567 -0.80704 -0.77649 -0.75732 -0.74042 -0.72705 -0.70252 -0.69348 -0.68858 -0.65588 -0.64782 -0.60480 -0.58849 -0.56867 -0.56253 -0.54738 -0.53439 -0.52262 -0.51582 -0.50043 -0.49097 -0.48749 -0.48456 -0.47636 -0.47309 -0.46457 -0.45494 -0.45109 -0.44747 -0.44429 -0.44072 -0.42665 -0.42023 -0.41494 -0.41312 -0.40731 -0.39155 -0.38704 -0.38316 -0.38144 -0.36830 -0.36240 -0.35080 -0.33468 -0.32429 -0.31781 -0.31646 -0.31218 -0.30447 -0.30276 -0.29569 -0.29150 -0.28432 -0.26942 -0.23371 -0.03722 -0.01597 -0.01148 -0.00814 -0.00068 0.00327 0.00852 0.01345 0.01575 0.01967 0.02260 0.02386 0.02696 0.03388 0.04028 0.04099 0.04473 0.04546 0.04617 0.05518 0.05924 0.06032 0.06667 0.06789 0.07249 0.07607 0.07816 0.08195 0.08839 0.09211 0.09684 0.09882 0.10129 0.10543 0.10880 0.11066 0.11297 0.11789 0.12287 0.12434 0.12677 0.12988 0.13136 0.13417 0.13788 0.14092 0.14588 0.14776 0.14992 0.15151 0.15363 0.15548 0.16192 0.16246 0.16552 0.16736 0.17163 0.17264 0.17556 0.17779 0.18193 0.18395 0.18443 0.18956 0.19089 0.19503 0.19920 0.20019 0.20277 0.20512 0.20679 0.21112 0.21365 0.21426 0.21723 0.21955 0.22415 0.22615 0.22941 0.23059 0.23613 0.23861 0.24247 0.24317 0.24458 0.24949 0.24959 0.25366 0.25476 0.25845 0.26086 0.26187 0.26719 0.26881 0.27121 0.27532 0.27685 0.28086 0.28511 0.29092 0.29341 0.29758 0.29948 0.30139 0.30535 0.31103 0.31284 0.31763 0.32012 0.32128 0.32976 0.33111 0.33364 0.33840 0.34365 0.34595 0.34997 0.35193 0.35715 0.36301 0.36472 0.37004 0.37140 0.37419 0.38009 0.38522 0.39460 0.39801 0.40001 0.40110 0.40964 0.41260 0.41586 0.41772 0.42708 0.44072 0.44613 0.44902 0.45878 0.46333 0.46633 0.47447 0.48170 0.49163 0.49724 0.50350 0.50724 0.51528 0.51869 0.52726 0.53675 0.53943 0.54730 0.55688 0.56151 0.56826 0.57004 0.57979 0.59041 0.59065 0.59803 0.60170 0.60470 0.60751 0.61874 0.62493 0.62734 0.63307 0.63808 0.64839 0.64998 0.65288 0.65689 0.66320 0.66606 0.66890 0.67421 0.67616 0.68297 0.68893 0.69073 0.69338 0.69516 0.70260 0.70787 0.71112 0.71596 0.71988 0.72194 0.72625 0.73009 0.73391 0.74325 0.74775 0.75286 0.75487 0.76042 0.76533 0.76956 0.77270 0.78243 0.78991 0.79277 0.79536 0.80885 0.81579 0.81916 0.82692 0.83456 0.83939 0.85072 0.85720 0.87172 0.87763 0.88610 0.89603 0.90451 0.91007 0.92816 0.93356 0.94419 0.95278 0.96869 0.97456 0.98673 0.98879 1.00237 1.01076 1.02423 1.03746 1.04326 1.05584 1.06312 1.07917 1.08359 1.09264 1.10583 1.10824 1.12259 1.12982 1.13415 1.14860 1.16103 1.16653 1.17315 1.17857 1.19093 1.20070 1.21536 1.21843 1.22450 1.23008 1.23639 1.25715 1.26001 1.26328 1.26507 1.27337 1.28081 1.29164 1.29939 1.31944 1.32239 1.33624 1.33841 1.35664 1.36679 1.37303 1.38004 1.39121 1.40401 1.41497 1.41714 1.43068 1.44661 1.45327 1.45705 1.46489 1.46874 1.47672 1.48298 1.48477 1.49504 1.50778 1.51378 1.51990 1.52667 1.53845 1.54866 1.55481 1.55877 1.56713 1.57265 1.58006 1.58524 1.59047 1.59421 1.60537 1.60916 1.61611 1.62186 1.62884 1.63512 1.64071 1.64719 1.65416 1.65530 1.65845 1.66927 1.67118 1.68189 1.68857 1.69411 1.70481 1.71201 1.71730 1.72245 1.72679 1.73826 1.74132 1.75164 1.76069 1.78044 1.78710 1.78875 1.79468 1.80553 1.80763 1.81793 1.83059 1.83210 1.84680 1.85479 1.86098 1.87045 1.87231 1.88034 1.90113 1.90415 1.91547 1.92910 1.93378 1.94436 1.95222 1.95910 1.96700 1.97989 1.98378 1.99114 2.00420 2.01466 2.02602 2.05041 2.05607 2.06502 2.07558 2.08784 2.09740 2.11343 2.12047 2.12539 2.14000 2.14519 2.15852 2.16909 2.18328 2.19123 2.19505 2.20269 2.22035 2.23380 2.24973 2.25517 2.26165 2.31294 2.32855 2.33343 2.35251 2.38879 2.39966 2.40862 2.41738 2.43711 2.44587 2.45078 2.47138 2.47951 2.48668 2.48705 2.49653 2.50451 2.51047 2.51891 2.51919 2.52649 2.52957 2.54049 2.54937 2.55787 2.56248 2.56976 2.57777 2.58285 2.60045 2.61234 2.62206 2.62456 2.63392 2.64196 2.64491 2.65330 2.65760 2.67734 2.68315 2.68958 2.69792 2.70404 2.71726 2.72577 2.74529 2.75214 2.75949 2.76608 2.78291 2.78427 2.80265 2.81491 2.82545 2.82997 2.84493 2.84905 2.86666 2.87246 2.87962 2.89128 2.89982 2.90411 2.91046 2.91633 2.92312 2.93260 2.93369 2.94204 2.95415 2.95879 2.96682 2.98712 2.99209 3.00897 3.01329 3.01809 3.02427 3.03480 3.05440 3.07197 3.10636 3.11505 3.13107 3.15008 3.16029 3.18014 3.19532 3.22524 3.23623 3.24438 3.26222 3.27985 3.33510 3.34145 3.35442 3.36457 3.37509 3.38387 3.42511 3.48408 3.49075 3.50384 3.53908 3.54667 3.55098 3.58738 3.59290 3.60670 3.63716 3.68791 3.72512 3.73663 3.74365 3.75615 3.78755 3.79170 3.81270 3.81806 3.84196 3.84573 3.85006 3.85569 3.85909 3.87407 3.88868 3.94708 3.94988 3.99101 4.06940 4.08353 4.09795 4.12680 4.14989 4.21355 4.27455 4.30739 4.33569 4.57528 4.62148 4.68914 4.90476 4.95458 5.07667 5.08376 5.11720 5.12814 5.13495 5.23385 5.24437 5.34271 5.46048 5.66887 5.76713 5.85886 5.89370 23.55634 23.73052 23.81339 23.83890 23.85412 23.86203 23.87497 23.88982 23.90301 23.91881 23.95369 23.97031 23.99240 24.00352 24.00890 24.28857 25.12104 35.48965 35.58653 49.95072 50.01026 50.04222 50.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H 0.038610 -0.237022 -0.292740 -0.309936 0.091112 0.062567 0.031462 0.083798 -0.223775 -0.232551 -0.580950 -0.611734 -0.037473 0.841417 -0.685421 -0.796425 -0.021579 0.022969 -0.264042 -0.171197 -0.569923 1.521514 -1.277878 0.163136 0.168486 0.151050 0.149530 0.134924 0.148864 0.141652 0.150632 0.117791 0.135509 0.139042 0.144233 0.186139 0.151471 0.143649 0.215870 0.201550 0.216230 0.191311 0.218695 0.191653 0.157780 -0.00000 -1.35798212e+00 7.89616127e-01 -1.04390125e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4516 2.0070 -2.6533 4.7940 -121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668 15.0955 -6.2924 -8.8032 7.0412 -2.2414 -4.1668 -42.8540 3.7169 -22.2671 -19.5787 -3.6439 -27.6646 -17.6110 22.6924 13.0177 28.2150 -5843.3093 -2349.1194 -1513.9947 145.9688 -56.6486 -34.4917 -80.6163 19.6014 -39.9837 -1370.8166 -1277.7619 -627.4084 20.8261 16.9158 -17.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1071.7501189 2.928E-9 6.976E-6 12.2477637,-4.789702,-7.4580617,-3.7994393,0.5513069,-2.4686051 C01 [X(C17H22N2O4)] -1.222724 -1.0727154 0.95476 0.000003027 -0.000004131 0.000007828 -0.000001612 -0.000008517 0.000012806 -0.000012676 0.000000221 -0.000003392 0.000001214 0.000001325 -0.000001715 0.000000542 0.000012919 0.000010471 0.000020076 -0.000003630 -0.000014708 0.000004601 -0.000008750 -0.000007206 -0.000017830 0.000020264 0.000012520 -0.000008860 0.000007418 -0.000004497 -0.000015046 0.000003214 -0.000002897 0.000008502 0.000002149 -0.000012050 0.000015383 -0.000002930 -0.000004083 0.000004206 0.000005786 -0.000011025 -0.000005187 -0.000003154 -0.000001549 0.000001568 0.000002900 -0.000004140 -0.000001938 0.000001281 0.000006718 -0.000014866 -0.000000908 0.000009003 0.000029769 -0.000014130 -0.000009881 -0.000023064 -0.000003627 0.000015114 -0.000007382 -0.000001207 -0.000011418 0.000004286 0.000007052 0.000007288 0.000003276 -0.000003570 -0.000000420 -0.000000198 0.000000205 -0.000000475 0.000006480 0.000001505 0.000000864 0.000002332 -0.000005218 0.000004631 0.000002998 -0.000000402 0.000000979 0.000003553 0.000000513 -0.000000562 0.000003393 0.000001570 0.000001795 -0.000002129 -0.000000421 0.000001914 -0.000001247 0.000000322 0.000003576 -0.000001584 -0.000001207 0.000001625 0.000000270 -0.000000870 0.000000295 -0.000000052 -0.000000698 0.000000251 0.000000786 -0.000002166 0.000001816 0.000000957 0.000000223 0.000001105 0.000001731 -0.000001418 -0.000000897 -0.000000033 -0.000002246 -0.000003276 0.000000536 0.000002113 -0.000000834 0.000001313 0.000002559 -0.000008768 0.000000075 -0.000000961 -0.000000988 -0.000000910 0.000002235 0.000002533 -0.000003093 -0.000002005 0.000003512 -0.000003148 -0.000001383 0.000000510 -0.000001074 -0.000001204 -0.000002106 0.000001055 -0.000001022 -0.000000267 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9728,1.1234,-.3417;2.3498,2.1003,-1.8257;-1.1672,2.5453,1.8743;-1.9141,.0672,-1.9201;-1.2899,1.5152,-.1977;-3.0791,.2146,.0821;3.4927,-.0577,.9644;2.9574,-1.1,.0256;3.2119,.3318,-.494;4.9645,-.1252,1.3363;2.6191,.4674,2.0888;1.6097,-1.7181,.1942;2.1696,1.2714,-.9601;.7865,-2.0925,-.7912;-.5222,-2.7807,-.5045;1.0658,-1.8453,-2.2493;-.0763,1.9996,-.7841;-1.6916,1.7832,1.1015;-2.09,.5216,-.8118;-2.9263,.9202,1.3414;-4.0568,-.8351,-.1554;-3.9398,-1.9419,.7961;-3.8468,-2.8309,1.5982;3.7075,-1.7893,-.3584;4.0947,.4476,-1.1111;5.3442,.8668,1.5999;5.1058,-.7815,2.2014;5.5737,-.5144,.5166;1.5651,.4992,1.8252;2.737,-.172,2.9699;2.9264,1.4794,2.3686;1.307,-1.9106,1.2212;-.7314,-2.8465,.565;-1.3465,-2.249,-.9888;-.5225,-3.7974,-.9157;.2808,-1.2067,-2.6692;2.0306,-1.3681,-2.4217;1.0435,-2.7864,-2.8112;.1153,3.0134,-.4343;-.16,1.9693,-1.8688;-2.7485,.2385,2.1789;-3.7886,1.5514,1.5779;-3.8965,-1.1895,-1.1765;-5.0687,-.4162,-.1079;-3.7606,-3.6284,2.2959; Gaussian 16 GINC-HAMILTON37 APULGAR Optimization Imiprothrin_RS CONF30 gas EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9728,1.1234,-.3417;2.3498,2.1003,-1.8257;-1.1672,2.5453,1.8743;-1.9141,.0672,-1.9201;-1.2899,1.5152,-.1977;-3.0791,.2146,.0821;3.4927,-.0577,.9644;2.9574,-1.1,.0256;3.2119,.3318,-.494;4.9645,-.1252,1.3363;2.6191,.4674,2.0888;1.6097,-1.7181,.1942;2.1696,1.2714,-.9601;.7865,-2.0925,-.7912;-.5222,-2.7807,-.5045;1.0658,-1.8453,-2.2493;-.0763,1.9996,-.7841;-1.6916,1.7832,1.1015;-2.09,.5216,-.8118;-2.9263,.9202,1.3414;-4.0568,-.8351,-.1554;-3.9398,-1.9419,.7961;-3.8468,-2.8309,1.5982;3.7075,-1.7893,-.3584;4.0947,.4476,-1.1111;5.3442,.8668,1.5999;5.1058,-.7815,2.2014;5.5737,-.5144,.5166;1.5651,.4992,1.8252;2.737,-.172,2.9699;2.9264,1.4794,2.3686;1.307,-1.9106,1.2212;-.7314,-2.8465,.565;-1.3465,-2.249,-.9888;-.5225,-3.7974,-.9157;.2808,-1.2067,-2.6692;2.0306,-1.3681,-2.4217;1.0435,-2.7864,-2.8112;.1153,3.0134,-.4343;-.16,1.9693,-1.8688;-2.7485,.2385,2.1789;-3.7886,1.5514,1.5779;-3.8965,-1.1895,-1.1765;-5.0687,-.4162,-.1079;-3.7606,-3.6284,2.2959; Optimization Imiprothrin_RS CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 14 14 15 15 15 16 16 16 17 17 18 20 20 21 21 21 22 23 13 17 13 18 19 17 18 19 19 20 21 8 9 10 11 9 12 24 13 25 26 27 28 29 30 31 14 32 15 16 33 34 35 36 37 38 39 40 20 41 42 22 43 44 23 45 1.3553 1.4367 1.2119 1.2054 1.2106 1.4322 1.3861 1.4158 1.3681 1.4515 1.454 1.5014 1.5353 1.5196 1.5176 1.5442 1.4923 1.0887 1.4787 1.0833 1.0944 1.095 1.093 1.087 1.095 1.0941 1.3375 1.0878 1.5061 1.505 1.0918 1.0939 1.0967 1.0956 1.0901 1.0963 1.0894 1.0884 1.5254 1.0944 1.0945 1.4643 1.0927 1.0963 1.201 1.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 13 17 17 18 19 19 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 26 26 27 7 7 7 29 29 30 8 8 14 1 1 2 12 12 15 14 14 14 33 33 34 14 14 14 36 36 37 1 1 1 5 5 39 3 3 5 4 4 5 6 6 6 18 18 41 6 6 6 22 22 43 1 5 5 5 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 17 18 19 19 20 21 21 10 11 10 11 11 12 24 12 24 24 13 25 13 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 32 2 9 9 15 16 16 33 34 35 34 35 35 36 37 38 37 38 38 5 39 40 39 40 40 5 20 20 5 6 6 18 41 42 41 42 42 22 43 44 43 44 44 115.9583 124.3329 122.5873 112.2374 112.4404 122.7773 124.2914 117.8704 119.8842 114.8919 120.7144 113.0505 122.6078 114.4871 124.8123 110.7862 113.5652 126.1224 114.7833 125.3861 115.1564 109.0782 110.7778 110.1848 111.8484 107.9494 108.0555 107.8888 112.8675 109.4034 110.3553 108.4607 107.8981 107.7034 126.0558 115.5455 118.3458 122.1331 114.1534 123.7111 121.497 123.614 114.8785 112.363 110.3933 110.6342 108.5775 108.1396 106.5251 109.5177 112.9131 110.5909 108.5694 106.8224 108.2222 106.6442 109.8863 110.2501 109.4087 109.4818 111.0648 126.6585 127.5189 105.8225 125.3328 128.245 106.4161 102.929 112.2242 112.6334 109.9508 110.2069 108.7809 112.6992 106.754 109.7416 110.5043 109.5374 107.4421 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A80 A81 A82 A83 21 22 21 22 22 23 22 23 23 45 23 45 7 7 7 7 -1 -1 -2 -2 179.8877 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.9551 178.6187 180.9262 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 17 17 13 13 13 18 18 18 19 19 19 17 17 19 19 17 17 18 18 20 20 21 21 19 19 19 21 21 21 19 19 19 20 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 24 24 7 7 9 9 24 24 7 7 8 8 25 25 8 8 32 32 12 12 12 16 16 16 12 12 12 15 15 15 3 3 3 5 5 5 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 2 9 5 39 40 1 39 40 1 39 40 3 20 3 20 4 6 4 6 4 5 4 5 18 41 42 18 41 42 22 43 44 22 43 44 12 24 12 24 13 25 13 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 13 25 13 25 14 32 14 32 14 32 1 2 1 2 1 2 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 6 41 42 6 41 42 0.6517 -178.7981 169.3755 -72.1369 50.6042 81.2271 -37.5727 -159.5013 -87.4392 153.761 31.8324 7.5412 -172.5697 177.2361 -2.8748 -6.8242 174.0157 -176.7268 4.1132 177.1969 -3.6756 4.9245 -175.948 1.9533 -116.2096 120.6178 174.0882 55.9253 -67.2472 114.9761 -6.5201 -122.663 -56.372 -177.8683 65.9889 140.7612 -3.6162 -3.7993 -148.1766 -137.4728 4.0319 3.5809 145.0856 153.1966 -87.419 32.5807 84.1125 -156.5031 -36.5034 -59.9214 59.4629 179.4627 -32.9147 87.943 -153.7269 39.2304 160.088 -81.5818 -179.0618 -58.2042 60.126 -3.1503 -144.0929 138.5506 -2.392 144.917 -37.7888 70.3787 -112.3271 -70.4128 106.8814 -42.7897 137.7704 31.0544 -148.3855 173.9347 -5.5052 176.4465 -4.794 -0.7795 177.9799 4.8133 126.1778 -116.1608 -174.048 -52.6834 64.978 -118.5518 2.5552 123.9853 60.2823 -178.6107 -57.1806 -179.5245 -59.777 60.1287 0.5876 120.3351 -119.7592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00159 0.00175 0.00183 0.00246 0.00273 0.00292 0.00328 0.00454 0.00533 0.00612 0.00959 0.01548 0.01679 0.01970 0.02068 0.02096 0.02259 0.02606 0.02848 0.03272 0.03500 0.04039 0.04186 0.04417 0.04506 0.04543 0.04599 0.04700 0.04764 0.05081 0.05269 0.05374 0.05591 0.05624 0.05819 0.05880 0.05953 0.06094 0.06290 0.06524 0.07003 0.07415 0.07633 0.08690 0.09017 0.09351 0.09846 0.10065 0.10496 0.11958 0.12099 0.12200 0.12451 0.12545 0.13803 0.13818 0.13877 0.14224 0.14307 0.14464 0.14661 0.14853 0.14916 0.15300 0.15622 0.16282 0.16562 0.17101 0.17718 0.18140 0.18962 0.19888 0.20519 0.21013 0.21471 0.21912 0.22344 0.23084 0.23826 0.24364 0.24998 0.25493 0.26327 0.26642 0.28097 0.29151 0.29802 0.31461 0.31514 0.31854 0.31993 0.32060 0.32428 0.32550 0.32578 0.32655 0.32725 0.32885 0.33076 0.33183 0.33443 0.33555 0.33567 0.33862 0.33979 0.34061 0.34079 0.34225 0.34347 0.34467 0.34710 0.34986 0.35304 0.35427 0.36100 0.37131 0.37781 0.39163 0.39797 0.41094 0.42865 0.45389 0.61712 0.82811 0.83397 0.86083 0.89589 1.09545 Angle between quadratic step and forces= 75.27 degrees. 1 2 0.00046872 0.00000018 0.00000006 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 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 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 2.56110 2.71502 2.29017 2.27794 2.28771 2.70649 2.61928 2.67555 2.58534 2.74302 2.74761 2.83724 2.90138 2.87159 2.86784 2.91811 2.81997 2.05736 2.79431 2.04715 2.06815 2.06921 2.06550 2.05409 2.06928 2.06746 2.52746 2.05566 2.84618 2.84410 2.06315 2.06720 2.07255 2.07038 2.06000 2.07171 2.05875 2.05669 2.88257 2.06810 2.06826 2.76707 2.06493 2.07164 2.26950 2.00905 2.02385 2.17002 2.13955 1.95891 1.96245 2.14287 2.16929 2.05723 2.09237 2.00524 2.10686 1.97310 2.13991 1.99818 2.17838 1.93358 1.98209 2.20125 2.00335 2.18840 2.00986 1.90377 1.93344 1.92309 1.95212 1.88407 1.88592 1.88301 1.96991 1.90945 1.92606 1.89300 1.88318 1.87978 2.20009 2.01665 2.06552 2.13162 1.99235 2.15917 2.12052 2.15747 2.00501 1.96110 1.92673 1.93093 1.89504 1.88739 1.85921 1.91144 1.97071 1.93017 1.89489 1.86440 1.88883 1.86129 1.91788 1.92423 1.90954 1.91082 1.93845 2.21061 2.22563 1.84695 2.18747 2.23830 1.85731 1.79645 1.95868 1.96582 1.91900 1.92347 1.89858 1.96697 1.86321 1.91535 1.92866 1.91179 1.87522 3.13963 3.14081 3.11748 3.15776 0.01137 -3.12062 2.95616 -1.25903 0.88321 1.41768 -0.65577 -2.78382 -1.52610 2.68364 0.55558 0.13162 -3.01191 3.09335 -0.05017 -0.11911 3.03715 -3.08446 0.07179 3.09267 -0.06415 0.08595 -3.07087 0.03409 -2.02824 2.10518 3.03841 0.97608 -1.17369 2.00671 -0.11380 -2.14087 -0.98388 -3.10439 1.15172 2.45675 -0.06311 -0.06631 -2.58617 -2.39935 0.07037 0.06250 2.53222 2.67379 -1.52575 0.56864 1.46804 -2.73149 -0.63710 -1.04583 1.03782 3.13221 -0.57447 1.53489 -2.68304 0.68470 2.79406 -1.42387 -3.12522 -1.01585 1.04940 -0.05498 -2.51490 2.41816 -0.04175 2.52928 -0.65954 1.22834 -1.96048 -1.22893 1.86543 -0.74682 2.40455 0.54200 -2.58982 3.03573 -0.09608 3.07957 -0.08367 -0.01361 3.10634 0.08401 2.20222 -2.02739 -3.03771 -0.91950 1.13408 -2.06912 0.04460 2.16395 1.05212 -3.11735 -0.99799 -3.13329 -1.04331 1.04944 0.01026 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0.00029 0.00001 -0.00014 -0.00042 -0.00045 -0.00001 -0.00004 0.00019 0.00022 -0.00044 -0.00041 -0.00029 -0.00030 -0.00028 0.00036 0.00035 0.00037 0.00015 0.00015 0.00017 -0.00056 -0.00056 -0.00054 -0.00015 -0.00005 -0.00014 -0.00004 0.00002 0.00005 0.00003 0.00006 0.00019 0.00019 0.00018 0.00018 0.00019 0.00017 0.00018 0.00019 0.00017 0.00015 0.00012 0.00012 0.00013 0.00010 0.00010 0.00015 0.00012 0.00012 0.00006 0.00000 0.00009 0.00004 -0.00031 -0.00027 -0.00041 -0.00037 -0.00044 -0.00040 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 0.00009 0.00009 0.00004 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00026 0.00032 0.00030 0.00027 0.00033 0.00031 0.00010 0.00013 0.00009 0.00025 0.00028 0.00024 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00004 -0.00005 0.00005 -0.00009 -0.00003 -0.00004 -0.00005 0.00001 -0.00003 -0.00002 -0.00003 -0.00003 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 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0.00022 -0.00044 -0.00041 -0.00029 -0.00030 -0.00028 0.00036 0.00035 0.00037 0.00015 0.00015 0.00017 -0.00056 -0.00056 -0.00054 -0.00015 -0.00005 -0.00014 -0.00004 0.00002 0.00005 0.00003 0.00006 0.00019 0.00019 0.00018 0.00018 0.00019 0.00017 0.00018 0.00019 0.00017 0.00015 0.00012 0.00012 0.00013 0.00010 0.00010 0.00015 0.00012 0.00012 0.00006 0.00000 0.00009 0.00004 -0.00031 -0.00027 -0.00041 -0.00037 -0.00044 -0.00040 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00003 0.00009 0.00009 0.00004 0.00005 0.00005 0.00004 0.00005 0.00004 0.00004 0.00004 0.00026 0.00032 0.00030 0.00027 0.00033 0.00031 0.00010 0.00013 0.00009 0.00025 0.00028 0.00024 2.56110 2.71505 2.29015 2.27794 2.28772 2.70645 2.61923 2.67560 2.58525 2.74299 2.74757 2.83720 2.90138 2.87156 2.86782 2.91808 2.81994 2.05738 2.79428 2.04714 2.06815 2.06921 2.06550 2.05409 2.06929 2.06746 2.52747 2.05567 2.84618 2.84409 2.06315 2.06720 2.07255 2.07037 2.06000 2.07171 2.05874 2.05670 2.88259 2.06809 2.06828 2.76707 2.06492 2.07165 2.26950 2.00905 2.02381 2.17002 2.13949 1.95890 1.96248 2.14295 2.16927 2.05724 2.09236 2.00527 2.10684 1.97310 2.13996 1.99809 2.17849 1.93353 1.98207 2.20125 2.00329 2.18843 2.00979 1.90384 1.93347 1.92310 1.95216 1.88405 1.88589 1.88298 1.96992 1.90946 1.92610 1.89296 1.88317 1.87975 2.20016 2.01661 2.06549 2.13162 1.99234 2.15918 2.12052 2.15749 2.00499 1.96111 1.92674 1.93093 1.89502 1.88739 1.85921 1.91147 1.97074 1.93017 1.89491 1.86436 1.88880 1.86125 1.91792 1.92421 1.90967 1.91078 1.93839 2.21065 2.22558 1.84695 2.18744 2.23832 1.85732 1.79644 1.95871 1.96583 1.91900 1.92349 1.89855 1.96697 1.86324 1.91536 1.92865 1.91180 1.87519 3.13965 3.14079 3.11750 3.15776 0.01154 -3.12045 2.95659 -1.25845 0.88372 1.41701 -0.65653 -2.78457 -1.52631 2.68334 0.55530 0.13205 -3.01162 3.09336 -0.05031 -0.11953 3.03670 -3.08448 0.07175 3.09286 -0.06393 0.08551 -3.07128 0.03380 -2.02854 2.10490 3.03877 0.97643 -1.17331 2.00686 -0.11365 -2.14071 -0.98444 -3.10494 1.15118 2.45659 -0.06316 -0.06645 -2.58621 -2.39933 0.07042 0.06253 2.53228 2.67398 -1.52556 0.56882 1.46822 -2.73131 -0.63693 -1.04564 1.03801 3.13239 -0.57432 1.53502 -2.68292 0.68483 2.79417 -1.42377 -3.12507 -1.01573 1.04952 -0.05493 -2.51490 2.41826 -0.04171 2.52897 -0.65981 1.22793 -1.96085 -1.22938 1.86503 -0.74686 2.40451 0.54195 -2.58986 3.03570 -0.09611 3.07966 -0.08358 -0.01356 3.10638 0.08405 2.20226 -2.02734 -3.03767 -0.91946 1.13412 -2.06886 0.04492 2.16425 1.05239 -3.11702 -0.99768 -3.13319 -1.04317 1.04954 0.01050 2.10052 -2.08995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002372 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.015017e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.5443214988 45 45 45 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 -0.0542141684 0.000000 2.247821 0.000000 3.392931 5.124178 0.000000 3.455565 4.724658 4.593008 0.000000 2.300907 4.029873 2.317186 2.335100 0.000000 4.174153 6.055429 3.507048 2.321157 2.229607 0.000000 3.074118 3.707760 5.414583 6.129297 5.166947 6.636302 0.000000 3.002791 3.746734 5.806731 5.373934 4.992866 6.178244 1.501405 0.000000 2.379768 2.375794 5.448384 5.327205 4.664169 6.318397 1.535342 1.544195 0.000000 4.506435 4.667773 6.709585 7.612841 6.645415 8.147847 1.519580 2.587745 2.574959 0.000000 3.007953 4.249989 4.324345 6.064715 4.648283 6.046500 1.517598 2.613020 2.653403 2.533398 0.000000 2.960850 4.382625 5.358204 4.480415 4.360663 5.072718 2.625986 1.492263 2.691178 3.885386 3.063457 0.000000 1.355274 1.211906 4.559737 4.364417 3.550932 5.454571 2.687100 2.686184 1.478685 3.877551 3.185037 3.253141 0.000000 3.252549 4.592764 5.694901 3.637606 4.204745 4.585727 3.813929 2.522915 3.442085 5.084481 4.266870 1.337473 3.641103 0.000000 4.183688 5.815243 5.868651 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2.146233 3.094970 3.532407 2.762675 1.095017 3.371355 4.224995 4.651798 5.431343 5.730040 5.169468 5.189079 6.171062 5.993184 7.507474 7.241425 7.231709 3.825605 4.345321 3.123076 2.563840 3.766060 1.770417 0.000000 3.359880 4.279060 4.258882 6.619446 4.936047 6.549335 2.157573 3.484812 3.097256 2.791808 1.094054 4.084837 3.420002 5.227103 6.188388 5.986710 4.384820 4.798345 6.016348 5.968452 7.777643 7.830935 8.065263 4.327968 3.812848 2.610015 3.144740 3.796549 1.763354 1.767659 0.000000 3.429173 5.143711 5.138459 4.914734 4.526991 5.005213 2.876849 2.193216 3.405625 4.071550 2.851166 1.087809 3.953125 2.086559 2.661035 3.479454 4.606989 4.759253 4.646273 5.094049 5.641082 5.264147 5.248903 2.876057 4.332579 4.914889 4.082439 4.544268 2.497710 2.850580 3.928268 0.000000 4.414304 6.299124 5.565595 4.007998 4.462986 3.887859 5.077323 4.116806 5.174131 6.359426 4.952696 2.625102 5.262944 2.170641 1.091774 3.486018 5.072813 4.758559 3.883937 4.428170 3.952598 3.341557 3.282342 4.655454 6.078685 7.195265 6.404231 6.722704 4.249130 4.996607 5.945218 2.336968 0.000000 4.143798 5.768790 5.587029 2.560151 3.846871 3.196588 5.659884 4.568680 5.261564 7.053000 5.707568 3.228045 4.975668 2.147868 1.093916 2.751548 4.439105 4.554886 2.874017 4.239046 3.168475 3.163134 3.644525 5.113847 6.073947 7.821462 7.345951 7.291400 4.893687 6.054784 6.590217 3.469815 1.774713 0.000000 5.174914 6.622711 6.959183 4.228580 5.415601 4.860926 5.800141 4.502408 5.583297 6.975874 6.089748 3.178286 5.739530 2.153024 1.096745 2.848124 5.815625 6.048088 4.595794 5.755797 4.673858 4.248720 4.278457 4.715430 6.275023 7.905749 7.105588 7.070566 5.507367 6.234262 7.108195 3.387227 1.772117 1.755562 0.000000 3.365314 3.990962 6.067700 2.646010 3.997971 4.569300 4.983878 3.799664 3.961007 6.257031 5.559543 3.197857 3.553783 2.137110 2.794258 1.095595 3.736421 5.200730 3.472312 5.558230 5.027073 5.510192 6.155121 4.173917 4.439578 6.939935 6.869063 6.216395 4.975790 6.237228 6.292340 4.084528 3.764730 2.560905 3.229833 0.000000 3.413680 3.533660 6.633004 4.227611 4.928067 5.906243 3.914118 2.630590 2.828616 4.926955 4.905101 2.672537 3.020371 2.175079 3.491077 1.090107 4.296790 6.016568 4.810616 6.630917 6.517415 6.806603 7.269346 2.691931 3.045440 5.669916 5.583346 4.681430 4.662573 5.567701 5.644283 3.753423 4.328312 3.772829 3.832444 1.774635 0.000000 4.624912 5.153327 7.434223 4.205277 5.547851 5.862835 5.263002 3.815015 4.449069 6.297430 6.089281 3.239441 4.600025 2.151176 2.787799 1.096302 5.316793 6.608392 4.975773 6.836819 6.072331 6.209566 6.584770 3.755957 4.760103 7.162373 6.756325 6.062916 5.706381 6.566900 6.969404 4.134736 3.814704 3.053169 2.658385 1.759949 1.771335 0.000000 2.077475 2.786123 2.682091 3.873707 2.067636 4.278343 4.774298 5.020799 4.096736 6.041535 4.372314 5.001466 2.744283 5.162201 5.829432 5.272946 1.089442 2.671567 3.348891 4.097127 5.682835 6.520221 7.347459 5.997945 4.782930 6.007290 6.800931 6.568390 3.678064 5.348698 4.255762 5.329759 6.004449 5.489718 6.857508 4.778135 5.178383 6.336250 0.000000 2.081134 2.513562 3.918820 2.587894 2.067719 3.925086 5.047538 4.767336 3.992675 6.396907 5.063809 4.580887 2.596162 4.307639 4.955263 4.024706 1.088353 3.347153 2.634021 4.365654 5.097552 6.056944 6.975289 5.600567 4.581714 6.598830 7.201550 6.688419 4.333914 6.032528 5.265151 5.172418 5.426016 4.469487 5.856179 3.304773 4.030268 4.995290 1.795475 0.000000 4.580870 6.745023 2.813290 4.186536 3.066888 2.122816 6.365111 6.243833 6.532916 7.767351 5.373218 5.173101 5.925222 5.172231 4.612249 6.204831 4.361343 2.159564 3.075396 1.094390 2.883227 2.843562 3.311322 7.226996 7.595822 8.137693 7.920260 8.519949 4.335867 5.557405 5.812071 4.688637 4.023790 4.264696 5.551648 5.896514 6.825460 6.959159 4.767624 5.106860 0.000000 5.151617 7.040281 2.819161 4.236989 3.065554 2.127819 7.482151 7.412707 7.401840 8.915495 6.518837 6.461094 6.482336 6.310552 5.811443 7.053359 4.422785 2.162873 3.107492 1.094478 2.961618 3.582928 4.382739 8.432153 8.402099 9.158523 9.216392 9.646129 5.461715 6.891429 6.761817 6.170786 5.451085 5.195643 6.745054 6.496479 7.640942 7.837676 4.628950 5.022072 1.779558 0.000000 5.455024 7.089478 5.541283 2.462233 3.881801 2.055242 7.775902 6.959129 7.301360 9.271693 7.474030 5.698807 6.549927 4.784864 3.790694 5.119127 4.991846 4.346036 2.514867 3.425226 1.092711 2.111637 3.224197 7.671381 8.157440 9.865530 9.623852 9.644079 6.456849 7.888726 8.139019 5.774579 3.974490 2.767729 4.272401 4.436031 6.059194 5.442954 5.857521 4.941594 3.823103 3.887273 0.000000 6.239004 8.019810 5.284091 3.670058 4.244751 2.095858 8.635715 8.056303 8.323274 10.140772 8.044188 6.810810 7.481177 6.128708 5.139943 6.652809 5.587236 4.207694 3.201213 2.911415 1.096264 2.102268 3.199199 8.886503 9.258517 10.629787 10.439689 10.661213 6.970071 8.394170 8.581875 6.682068 5.017169 4.241464 5.723096 5.983476 7.527326 7.091140 6.224380 5.734704 3.322916 2.889968 1.764634 0.000000 7.207089 9.335026 6.709612 5.902728 6.227354 4.487130 8.193499 7.528569 8.490138 9.450933 7.584155 6.075102 8.353330 5.706669 4.364492 6.865344 7.398324 5.915484 5.447135 4.721976 3.728189 2.264044 1.063145 8.136339 9.482991 10.177892 9.312744 9.999657 6.754387 7.390557 8.414971 5.457767 3.575490 4.303500 4.563878 6.844714 7.804072 7.061922 8.160322 7.851382 3.998930 5.229443 4.245494 4.219965 0.000000 C17H22N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.055,-.9821,.4747;2.5724,-1.5825,2.0206;-.9898,-2.9272,-1.4086;-1.8775,.0052,2.0132;-1.157,-1.6152,.494;-3.0813,-.5568,.1098;3.3946,.2354,-1.1046;2.7813,1.348,-.3045;3.2015,.0432,.4064;4.8389,.3931,-1.5498;2.5473,-.5371,-2.0987;1.3713,1.796,-.4993;2.2792,-.9152,1.0524;.5438,2.23,.4576;-.8385,2.733,.1341;.8923,2.2336,1.9218;.1184,-1.8823,1.0884;-1.5679,-2.114,-.7322;-2.0383,-.6256,.9925;-2.8936,-1.4245,-1.0385;-4.1567,.4137,.2362;-4.1867,1.3712,-.8712;-4.2128,2.1345,-1.798;3.4658,2.1587,-.0604;4.1101,.1102,.9925;5.3131,-.5842,-1.6828;4.8835,.9229,-2.5071;5.4285,.9599,-.8247;1.5111,-.6342,-1.785;2.5699,-.0287,-3.0683;2.9511,-1.5439,-2.2415;1.0186,1.801,-1.5284;-1.0862,2.6163,-.9228;-1.5867,2.2004,.7283;-.9335,3.7948,.3918;.1924,1.59,2.4662;1.907,1.8866,2.1174;.7879,3.2414,2.3405;.4053,-2.9129,.882;.0654,-1.6981,2.1597;-2.8146,-.862,-1.9739;-3.6912,-2.1671,-1.1402;-4.0035,.9316,1.1861;-5.1197,-.1066,.2971;-4.2328,2.8229,-2.608; 0.3893585 0.1877435 0.1682484 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889187 -1071.75011889192 -0.000000000049 -1071.75011889 2 1.067353461551e+03 -6.614115010775e+03 2.417521323001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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. 13922 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= 810000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.76% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 4.70D-14 1.00D-09 XBig12= 2.03D+02 3.40D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 4.70D-14 1.00D-09 XBig12= 6.07D+01 7.96D-01. 135 vectors produced by pass 2 Test12= 4.70D-14 1.00D-09 XBig12= 6.47D-01 8.66D-02. 135 vectors produced by pass 3 Test12= 4.70D-14 1.00D-09 XBig12= 3.03D-03 5.15D-03. 135 vectors produced by pass 4 Test12= 4.70D-14 1.00D-09 XBig12= 8.00D-06 2.17D-04. 113 vectors produced by pass 5 Test12= 4.70D-14 1.00D-09 XBig12= 1.14D-08 6.13D-06. 39 vectors produced by pass 6 Test12= 4.70D-14 1.00D-09 XBig12= 1.33D-11 2.29D-07. 3 vectors produced by pass 7 Test12= 4.70D-14 1.00D-09 XBig12= 1.52D-14 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 830 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 239.227 -18.148 204.291 0.574 0.530 211.127 302.039 -23.123 301.543 -0.464 -3.160 350.084 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT107223.500S Mon Oct 7 23:37:39 2024 -19.17310 -19.13310 -19.12385 -19.10903 -14.38702 -14.38018 -10.33254 -10.31508 -10.30464 -10.28145 -10.26396 -10.25028 -10.20126 -10.20096 -10.19232 -10.19136 -10.19030 -10.17522 -10.16796 -10.16070 -10.16001 -10.15851 -10.15497 -1.12140 -1.10227 -1.07751 -1.02672 -1.00768 -0.95544 -0.88674 -0.82567 -0.80704 -0.77649 -0.75732 -0.74042 -0.72705 -0.70252 -0.69348 -0.68858 -0.65588 -0.64782 -0.60480 -0.58849 -0.56867 -0.56253 -0.54738 -0.53439 -0.52262 -0.51582 -0.50043 -0.49097 -0.48749 -0.48456 -0.47636 -0.47309 -0.46457 -0.45494 -0.45109 -0.44747 -0.44429 -0.44072 -0.42665 -0.42023 -0.41494 -0.41312 -0.40731 -0.39155 -0.38704 -0.38316 -0.38144 -0.36830 -0.36240 -0.35080 -0.33468 -0.32429 -0.31781 -0.31646 -0.31218 -0.30447 -0.30276 -0.29569 -0.29150 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3.85569 3.85909 3.87407 3.88868 3.94708 3.94988 3.99101 4.06940 4.08353 4.09795 4.12680 4.14989 4.21355 4.27455 4.30739 4.33569 4.57528 4.62148 4.68914 4.90476 4.95458 5.07667 5.08376 5.11720 5.12814 5.13495 5.23385 5.24437 5.34271 5.46048 5.66887 5.76713 5.85886 5.89370 23.55634 23.73052 23.81339 23.83890 23.85412 23.86203 23.87497 23.88982 23.90301 23.91881 23.95369 23.97031 23.99240 24.00352 24.00890 24.28857 25.12104 35.48965 35.58653 49.95072 50.01026 50.04222 50.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H 0.038610 -0.237022 -0.292740 -0.309936 0.091112 0.062567 0.031462 0.083798 -0.223775 -0.232551 -0.580950 -0.611734 -0.037473 0.841417 -0.685421 -0.796425 -0.021579 0.022969 -0.264042 -0.171197 -0.569923 1.521514 -1.277878 0.163136 0.168486 0.151050 0.149530 0.134924 0.148864 0.141652 0.150632 0.117791 0.135509 0.139042 0.144233 0.186139 0.151471 0.143649 0.215870 0.201551 0.216230 0.191311 0.218695 0.191653 0.157780 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N C C C C C C C C C C C C C C C C C 0.038610 -0.237022 -0.292740 -0.309936 0.091112 0.062567 0.031462 0.246934 -0.055289 0.202953 -0.139802 -0.493944 -0.037473 0.841417 -0.266638 -0.315165 0.395841 0.022969 -0.264042 0.236344 -0.159574 1.521514 -1.120098 0.00000 -1.35798209e+00 7.89616222e-01 -1.04390149e+00 2.39226798e+02 -1.81481954e+01 2.04290522e+02 5.73640343e-01 5.30155474e-01 2.11127429e+02 -3.5020 -1.0461 -0.0009 -0.0009 -0.0007 3.4002 14.0683 32.0616 37.1061 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.0094 32.0461 37.1026 41.2121 51.9792 64.2036 66.8769 83.9453 109.4282 111.9397 131.0160 148.8768 166.1852 173.3464 187.1991 198.6719 213.6035 216.7011 224.7975 247.3798 260.6385 267.3750 280.7641 302.9812 327.7811 330.4326 344.0519 379.1025 392.9519 411.6351 421.9599 464.5609 477.3032 497.1822 520.3729 581.1650 594.0533 602.3078 655.0428 664.9807 669.1066 681.9587 719.3835 738.6859 761.2005 780.7352 794.4582 831.5053 835.7776 860.2807 883.6982 903.1836 940.8469 964.0651 967.7430 973.7595 977.6340 988.2752 1010.0695 1011.7665 1013.4115 1017.4965 1037.8285 1053.0297 1083.9325 1095.6868 1106.8967 1118.4063 1149.5645 1174.4596 1194.9059 1203.4993 1206.6115 1214.7141 1223.9829 1260.2269 1292.6199 1321.3038 1334.8481 1351.2119 1354.8278 1380.1381 1384.9787 1408.0084 1410.6211 1413.5375 1419.9213 1420.6568 1429.4328 1438.0427 1454.1347 1472.8325 1475.6574 1487.1215 1489.0743 1490.6640 1493.1138 1496.5113 1498.6241 1502.6150 1513.1159 1513.7422 1722.4680 1755.4652 1786.8164 1844.4970 2223.4455 3007.4704 3012.5963 3013.3725 3016.8620 3023.2744 3033.9548 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1.0952 1.0929 1.0564 1.1018 1.0978 1.0879 1.0941 1.1123 1.0882 1.1645 0.0005 0.0032 0.0042 0.0052 0.0140 0.0088 0.0122 0.0172 0.0226 0.0426 0.0286 0.0499 0.0217 0.0399 0.0473 0.0429 0.0321 0.0857 0.0827 0.0653 0.1679 0.1163 0.0813 0.1512 0.2240 0.1618 0.2049 0.6994 0.2353 0.4469 0.2977 0.3010 0.6164 0.5569 0.5631 0.7357 0.8378 0.9794 1.3652 1.0607 1.3104 0.3450 0.3850 1.1729 3.7329 1.5484 1.4574 1.3981 1.4479 1.0019 1.4415 1.5131 1.8427 1.0747 0.7837 0.8965 2.0435 0.8530 0.9368 0.7891 1.2398 1.4365 1.9320 1.5497 1.0434 1.0166 1.2009 3.0962 1.4028 1.7876 1.1550 1.3760 1.8588 1.9351 2.0679 1.8208 2.7594 1.9608 1.9222 1.5321 1.5365 1.5609 1.6911 3.5922 1.6401 1.5609 1.4884 1.8200 2.0756 1.8380 3.1350 1.3413 1.3853 1.3634 1.4083 1.3833 1.3927 1.4945 1.5055 1.4388 1.5015 1.4488 11.8048 19.7721 22.3204 24.1754 17.0744 5.5543 5.5687 5.5419 5.7295 5.6124 5.7339 6.0422 6.0315 6.1211 6.1558 6.1337 6.1277 6.1455 6.1509 5.9492 6.2482 6.2834 6.2411 6.4085 6.5191 6.4253 8.2702 0.0275 0.6204 0.4303 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.055,-.9821,.4747;2.5724,-1.5825,2.0206;-.9898,-2.9272,-1.4086;-1.8775,.0052,2.0132;-1.157,-1.6152,.494;-3.0813,-.5568,.1098;3.3946,.2354,-1.1046;2.7813,1.348,-.3045;3.2015,.0432,.4064;4.8389,.3931,-1.5498;2.5473,-.5371,-2.0987;1.3713,1.796,-.4993;2.2792,-.9152,1.0524;.5438,2.23,.4576;-.8385,2.733,.1341;.8923,2.2336,1.9218;.1184,-1.8823,1.0884;-1.5679,-2.114,-.7322;-2.0383,-.6256,.9925;-2.8936,-1.4245,-1.0385;-4.1567,.4137,.2362;-4.1867,1.3712,-.8712;-4.2128,2.1345,-1.798;3.4658,2.1587,-.0604;4.1101,.1102,.9925;5.3131,-.5842,-1.6828;4.8835,.9229,-2.5071;5.4285,.9599,-.8247;1.5111,-.6342,-1.785;2.5699,-.0287,-3.0683;2.9511,-1.5439,-2.2415;1.0186,1.801,-1.5284;-1.0862,2.6163,-.9228;-1.5867,2.2004,.7283;-.9335,3.7948,.3918;.1924,1.59,2.4662;1.907,1.8866,2.1174;.7879,3.2414,2.3405;.4053,-2.9129,.882;.0654,-1.6981,2.1597;-2.8146,-.862,-1.9739;-3.6912,-2.1671,-1.1402;-4.0035,.9316,1.1861;-5.1197,-.1066,.2971;-4.2328,2.8229,-2.608; 0.3893585 0.1877435 0.1682484 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889185 -1071.75011889190 -0.000000000047 -1071.75011889 2 1.067353461395e+03 -6.614115008797e+03 2.417521321180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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. PT1015S Mon Oct 7 23:39:46 2024 -19.17310 -19.13310 -19.12385 -19.10903 -14.38702 -14.38018 -10.33254 -10.31508 -10.30464 -10.28145 -10.26396 -10.25028 -10.20126 -10.20096 -10.19232 -10.19136 -10.19030 -10.17522 -10.16796 -10.16070 -10.16001 -10.15851 -10.15497 -1.12140 -1.10227 -1.07751 -1.02672 -1.00768 -0.95544 -0.88674 -0.82567 -0.80704 -0.77649 -0.75732 -0.74042 -0.72705 -0.70252 -0.69348 -0.68858 -0.65588 -0.64782 -0.60480 -0.58849 -0.56867 -0.56253 -0.54738 -0.53439 -0.52262 -0.51582 -0.50043 -0.49097 -0.48749 -0.48456 -0.47636 -0.47309 -0.46457 -0.45494 -0.45109 -0.44747 -0.44429 -0.44072 -0.42665 -0.42023 -0.41494 -0.41312 -0.40731 -0.39155 -0.38704 -0.38316 -0.38144 -0.36830 -0.36240 -0.35080 -0.33468 -0.32429 -0.31781 -0.31646 -0.31218 -0.30447 -0.30276 -0.29569 -0.29150 -0.28432 -0.26942 -0.23371 -0.03722 -0.01597 -0.01148 -0.00814 -0.00068 0.00327 0.00852 0.01345 0.01575 0.01967 0.02260 0.02386 0.02696 0.03388 0.04028 0.04099 0.04473 0.04546 0.04617 0.05518 0.05924 0.06032 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0.51528 0.51869 0.52726 0.53675 0.53943 0.54730 0.55688 0.56151 0.56826 0.57004 0.57979 0.59041 0.59065 0.59803 0.60170 0.60470 0.60751 0.61874 0.62493 0.62734 0.63307 0.63808 0.64839 0.64998 0.65288 0.65689 0.66320 0.66606 0.66890 0.67421 0.67616 0.68297 0.68893 0.69073 0.69338 0.69516 0.70260 0.70787 0.71112 0.71596 0.71988 0.72194 0.72625 0.73009 0.73391 0.74325 0.74775 0.75286 0.75487 0.76042 0.76533 0.76956 0.77270 0.78243 0.78991 0.79277 0.79536 0.80885 0.81579 0.81916 0.82692 0.83456 0.83939 0.85072 0.85720 0.87172 0.87763 0.88610 0.89603 0.90451 0.91007 0.92816 0.93356 0.94419 0.95278 0.96869 0.97456 0.98673 0.98879 1.00237 1.01076 1.02423 1.03746 1.04326 1.05584 1.06312 1.07917 1.08359 1.09264 1.10583 1.10824 1.12259 1.12982 1.13415 1.14860 1.16103 1.16653 1.17315 1.17857 1.19093 1.20070 1.21536 1.21843 1.22450 1.23008 1.23639 1.25715 1.26001 1.26328 1.26507 1.27337 1.28081 1.29164 1.29939 1.31944 1.32239 1.33624 1.33841 1.35664 1.36679 1.37303 1.38004 1.39121 1.40401 1.41497 1.41714 1.43068 1.44661 1.45327 1.45705 1.46489 1.46874 1.47672 1.48298 1.48477 1.49504 1.50778 1.51378 1.51990 1.52667 1.53845 1.54866 1.55481 1.55877 1.56713 1.57265 1.58006 1.58524 1.59047 1.59421 1.60537 1.60916 1.61611 1.62186 1.62884 1.63512 1.64071 1.64719 1.65416 1.65530 1.65845 1.66927 1.67118 1.68189 1.68857 1.69411 1.70481 1.71201 1.71730 1.72245 1.72679 1.73826 1.74132 1.75164 1.76069 1.78044 1.78710 1.78875 1.79468 1.80553 1.80763 1.81793 1.83059 1.83210 1.84680 1.85479 1.86098 1.87045 1.87231 1.88034 1.90113 1.90415 1.91547 1.92910 1.93378 1.94436 1.95222 1.95910 1.96700 1.97989 1.98378 1.99114 2.00420 2.01466 2.02602 2.05041 2.05607 2.06502 2.07558 2.08784 2.09740 2.11343 2.12047 2.12539 2.14000 2.14519 2.15852 2.16909 2.18328 2.19123 2.19505 2.20269 2.22035 2.23380 2.24973 2.25517 2.26165 2.31294 2.32855 2.33343 2.35251 2.38879 2.39966 2.40862 2.41738 2.43711 2.44587 2.45078 2.47138 2.47951 2.48668 2.48705 2.49653 2.50451 2.51047 2.51891 2.51919 2.52649 2.52957 2.54049 2.54937 2.55787 2.56248 2.56976 2.57777 2.58285 2.60045 2.61234 2.62206 2.62456 2.63392 2.64196 2.64491 2.65330 2.65760 2.67734 2.68315 2.68958 2.69792 2.70404 2.71726 2.72577 2.74529 2.75214 2.75949 2.76608 2.78291 2.78427 2.80265 2.81491 2.82545 2.82997 2.84493 2.84905 2.86666 2.87246 2.87962 2.89128 2.89982 2.90411 2.91046 2.91633 2.92312 2.93260 2.93369 2.94204 2.95415 2.95879 2.96682 2.98712 2.99209 3.00897 3.01329 3.01809 3.02427 3.03480 3.05440 3.07197 3.10636 3.11505 3.13107 3.15008 3.16029 3.18014 3.19532 3.22524 3.23623 3.24438 3.26222 3.27985 3.33510 3.34145 3.35442 3.36457 3.37509 3.38387 3.42511 3.48408 3.49075 3.50384 3.53908 3.54667 3.55098 3.58738 3.59290 3.60670 3.63716 3.68791 3.72512 3.73663 3.74365 3.75615 3.78755 3.79170 3.81270 3.81806 3.84196 3.84573 3.85006 3.85569 3.85909 3.87407 3.88868 3.94708 3.94988 3.99101 4.06940 4.08353 4.09795 4.12680 4.14989 4.21355 4.27455 4.30739 4.33569 4.57528 4.62148 4.68914 4.90476 4.95458 5.07667 5.08376 5.11720 5.12814 5.13495 5.23385 5.24437 5.34271 5.46048 5.66887 5.76713 5.85886 5.89370 23.55634 23.73052 23.81339 23.83890 23.85412 23.86203 23.87497 23.88982 23.90301 23.91881 23.95369 23.97031 23.99240 24.00352 24.00890 24.28857 25.12104 35.48965 35.58653 49.95072 50.01026 50.04222 50.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H 0.038610 -0.237022 -0.292740 -0.309936 0.091112 0.062567 0.031462 0.083798 -0.223775 -0.232551 -0.580950 -0.611734 -0.037473 0.841417 -0.685421 -0.796425 -0.021579 0.022969 -0.264042 -0.171197 -0.569923 1.521514 -1.277878 0.163136 0.168486 0.151050 0.149530 0.134924 0.148864 0.141652 0.150632 0.117791 0.135509 0.139042 0.144233 0.186139 0.151471 0.143649 0.215870 0.201551 0.216230 0.191311 0.218695 0.191653 0.157780 -0.00000 -3.4516 2.0070 -2.6533 4.7940 -121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668 15.0955 -6.2924 -8.8032 7.0412 -2.2414 -4.1668 -42.8540 3.7169 -22.2671 -19.5787 -3.6439 -27.6646 -17.6110 22.6924 13.0177 28.2150 -5843.3092 -2349.1194 -1513.9947 145.9688 -56.6486 -34.4917 -80.6163 19.6014 -39.9837 -1370.8166 -1277.7618 -627.4084 20.8261 16.9158 -17.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction Imiprothrin_RS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7501189 RMSD=3.485e-10 Dipole=-1.222724,-1.0727155,0.9547602 Quadrupole=12.2477627,-4.7897022,-7.4580606,-3.7994383,0.5513059,-2.4686054 PG=C01[X(C17H22N2O4)] 0 0.9728143519 1.1233968526 -0.3416693784 0 2.3497614189 2.1002529174 -1.8257410107 0 -1.1671958113 2.5453454614 1.8742732915 0 -1.9140843421 0.0672446383 -1.9200503905 0 -1.2899083301 1.5152392141 -0.1977244834 0 -3.0791088821 0.2146296411 0.0821401872 0 3.4926515866 -0.0576545281 0.9643710178 0 2.9573923646 -1.0999616885 0.0255896305 0 3.2118771464 0.3317578903 -0.4939835106 0 4.9644549298 -0.1252363435 1.3363280952 0 2.619101053 0.4673913947 2.0887994312 0 1.6096645992 -1.7180669701 0.1941818695 0 2.1696278196 1.2714005267 -0.9601356265 0 0.7865183482 -2.0925424916 -0.7912280699 0 -0.5222009239 -2.7806587603 -0.5045341687 0 1.0657600806 -1.8452724699 -2.2493087891 0 -0.0763301924 1.999581826 -0.7841339133 0 -1.6916381792 1.7832049587 1.1015002592 0 -2.0899732957 0.5215511257 -0.8117930153 0 -2.9263384789 0.9202101362 1.3414233085 0 -4.0567584064 -0.8350520939 -0.1553526303 0 -3.9398343929 -1.9419091733 0.7961115376 0 -3.8467898283 -2.8308808674 1.5982322713 0 3.7074665202 -1.7893423596 -0.3583735205 0 4.0946595023 0.447572906 -1.1110996318 0 5.344236142 0.8667537688 1.5998964924 0 5.1057844988 -0.781479427 2.2013995754 0 5.5737247443 -0.5144334252 0.5165749484 0 1.5650587984 0.4992067393 1.8251724769 0 2.7369989706 -0.1719704354 2.969922513 0 2.9264050559 1.4794366738 2.3685913074 0 1.307031138 -1.9105942584 1.221155641 0 -0.7313527048 -2.8464706546 0.5649960153 0 -1.3465163987 -2.2489941985 -0.988774041 0 -0.5224646186 -3.7974123767 -0.9157043142 0 0.2807644378 -1.206657689 -2.6691686418 0 2.0306240828 -1.3681398199 -2.421691928 0 1.0434550014 -2.7863923468 -2.8111575686 0 0.1153332495 3.0133812321 -0.4343351206 0 -0.1600169299 1.9693012934 -1.8688423988 0 -2.7484851638 0.2385466131 2.1789147737 0 -3.7886318112 1.5514250365 1.5778570748 0 -3.896548005 -1.1895452396 -1.1764722201 0 -5.0687293688 -0.4161739585 -0.1079123967 0 -3.7606280257 -3.6284048433 2.2959490422 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9728,1.1234,-.3417;2.3498,2.1003,-1.8257;-1.1672,2.5453,1.8743;-1.9141,.0672,-1.9201;-1.2899,1.5152,-.1977;-3.0791,.2146,.0821;3.4927,-.0577,.9644;2.9574,-1.1,.0256;3.2119,.3318,-.494;4.9645,-.1252,1.3363;2.6191,.4674,2.0888;1.6097,-1.7181,.1942;2.1696,1.2714,-.9601;.7865,-2.0925,-.7912;-.5222,-2.7807,-.5045;1.0658,-1.8453,-2.2493;-.0763,1.9996,-.7841;-1.6916,1.7832,1.1015;-2.09,.5216,-.8118;-2.9263,.9202,1.3414;-4.0568,-.8351,-.1554;-3.9398,-1.9419,.7961;-3.8468,-2.8309,1.5982;3.7075,-1.7893,-.3584;4.0947,.4476,-1.1111;5.3442,.8668,1.5999;5.1058,-.7815,2.2014;5.5737,-.5144,.5166;1.5651,.4992,1.8252;2.737,-.172,2.9699;2.9264,1.4794,2.3686;1.307,-1.9106,1.2212;-.7314,-2.8465,.565;-1.3465,-2.249,-.9888;-.5225,-3.7974,-.9157;.2808,-1.2067,-2.6692;2.0306,-1.3681,-2.4217;1.0435,-2.7864,-2.8112;.1153,3.0134,-.4343;-.16,1.9693,-1.8688;-2.7485,.2385,2.1789;-3.7886,1.5514,1.5779;-3.8965,-1.1895,-1.1765;-5.0687,-.4162,-.1079;-3.7606,-3.6284,2.2959; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Imiprothrin_RS CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 661 A 638 A 638 1004 661 85 85 2057.5443214988 45 45 45 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 -0.0542141684 0.000000 2.247821 0.000000 3.392931 5.124178 0.000000 3.455565 4.724658 4.593008 0.000000 2.300907 4.029873 2.317186 2.335100 0.000000 4.174153 6.055429 3.507048 2.321157 2.229607 0.000000 3.074118 3.707760 5.414583 6.129297 5.166947 6.636302 0.000000 3.002791 3.746734 5.806731 5.373934 4.992866 6.178244 1.501405 0.000000 2.379768 2.375794 5.448384 5.327205 4.664169 6.318397 1.535342 1.544195 0.000000 4.506435 4.667773 6.709585 7.612841 6.645415 8.147847 1.519580 2.587745 2.574959 0.000000 3.007953 4.249989 4.324345 6.064715 4.648283 6.046500 1.517598 2.613020 2.653403 2.533398 0.000000 2.960850 4.382625 5.358204 4.480415 4.360663 5.072718 2.625986 1.492263 2.691178 3.885386 3.063457 0.000000 1.355274 1.211906 4.559737 4.364417 3.550932 5.454571 2.687100 2.686184 1.478685 3.877551 3.185037 3.253141 0.000000 3.252549 4.592764 5.694901 3.637606 4.204745 4.585727 3.813929 2.522915 3.442085 5.084481 4.266870 1.337473 3.641103 0.000000 4.183688 5.815243 5.868651 3.471538 4.374728 3.981673 5.068676 3.900429 4.861130 6.367373 5.209893 2.482369 4.885970 1.506135 0.000000 3.529975 4.170760 6.423982 3.556066 4.588160 5.182547 4.406032 3.051053 3.525117 5.569124 5.155625 2.506523 3.548823 1.505031 2.537874 0.000000 1.436725 2.642158 2.924889 2.898547 1.432214 3.599051 4.475167 4.412062 3.698396 5.866918 4.226902 4.197689 2.367605 4.182109 4.809124 4.270130 0.000000 3.101192 5.000217 1.205436 3.481921 1.386065 2.329077 5.503129 5.575277 5.356933 6.928266 4.613957 4.897013 4.407001 4.974445 4.977528 5.656590 2.492319 0.000000 3.156565 4.819921 3.487437 1.210606 1.415839 1.368103 5.886929 5.367161 5.314757 7.402548 5.530981 4.440180 4.327642 3.886916 3.668366 4.198447 2.498019 2.326184 0.000000 4.251762 6.265833 2.453483 3.519861 2.323992 1.451543 6.503985 6.358522 6.433715 7.959749 5.613868 5.371405 5.602623 5.235474 4.783708 6.039710 3.715587 1.525388 2.344094 0.000000 5.400633 7.242217 4.888358 2.918793 3.630582 1.453972 7.671487 7.021483 7.369476 9.171218 7.162379 5.745454 6.622137 5.044100 4.049742 5.625424 4.926898 3.745496 2.477807 2.568878 0.000000 5.901251 7.922891 5.383810 3.939276 4.467851 2.429252 7.669457 6.991017 7.614518 9.103763 7.106012 5.586534 7.122871 4.988061 3.751719 5.860026 5.741010 4.361665 3.475051 3.084845 1.464270 0.000000 6.529021 8.627683 6.013338 4.951040 5.352744 3.487550 7.871465 7.194872 8.012767 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.055,-.9821,.4747;2.5724,-1.5825,2.0206;-.9898,-2.9272,-1.4086;-1.8775,.0052,2.0132;-1.157,-1.6152,.494;-3.0813,-.5568,.1098;3.3946,.2354,-1.1046;2.7813,1.348,-.3045;3.2015,.0432,.4064;4.8389,.3931,-1.5498;2.5473,-.5371,-2.0987;1.3713,1.796,-.4993;2.2792,-.9152,1.0524;.5438,2.23,.4576;-.8385,2.733,.1341;.8923,2.2336,1.9218;.1184,-1.8823,1.0884;-1.5679,-2.114,-.7322;-2.0383,-.6256,.9925;-2.8936,-1.4245,-1.0385;-4.1567,.4137,.2362;-4.1867,1.3712,-.8712;-4.2128,2.1345,-1.798;3.4658,2.1587,-.0604;4.1101,.1102,.9925;5.3131,-.5842,-1.6828;4.8835,.9229,-2.5071;5.4285,.9599,-.8247;1.5111,-.6342,-1.785;2.5699,-.0287,-3.0683;2.9511,-1.5439,-2.2415;1.0186,1.801,-1.5284;-1.0862,2.6163,-.9228;-1.5867,2.2004,.7283;-.9335,3.7948,.3918;.1924,1.59,2.4662;1.907,1.8866,2.1174;.7879,3.2414,2.3405;.4053,-2.9129,.882;.0654,-1.6981,2.1597;-2.8146,-.862,-1.9739;-3.6912,-2.1671,-1.1402;-4.0035,.9316,1.1861;-5.1197,-.1066,.2971;-4.2328,2.8229,-2.608; 0.3893585 0.1877435 0.1682484 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= 638 RedAO= T EigKep= 1.35D-06 NBF= 638 NBsUse= 638 1.00D-06 EigRej= -1.00D+00 NBFU= 638 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= 660 660 660 660 660 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75011889185 -1071.75011889 1 1.067353461220e+03 -6.614115008494e+03 2.417521321052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414691044 LenY= 1414253462 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 4.7693 259.96 0.0032 0.000 85 86 0.70613 -1071.57485159 2 Singlet-A 5.3307 232.59 0.0006 0.000 75 86 0.10869 78 86 -0.14190 82 86 0.65830 3 Singlet-A 5.3500 231.75 0.0672 0.000 85 87 0.40895 85 88 0.54499 85 91 0.10694 4 Singlet-A 5.4369 228.04 0.0031 0.000 85 87 0.50998 85 88 -0.39756 85 89 0.15557 85 90 0.20534 5 Singlet-A 5.5507 223.37 0.0075 0.000 84 86 -0.19372 84 87 0.23966 84 88 0.54726 84 91 0.11949 6 Singlet-A 5.5772 222.31 0.0023 0.000 85 87 -0.20785 85 89 0.65319 85 90 0.11549 7 Singlet-A 5.7075 217.23 0.0046 0.000 85 87 -0.13346 85 88 0.12006 85 89 -0.16276 85 90 0.62996 85 91 -0.12442 85 94 -0.12285 8 Singlet-A 5.7436 215.86 0.0068 0.000 83 86 0.23447 84 86 0.63418 84 88 0.16529 9 Singlet-A 5.8795 210.88 0.0393 0.000 85 90 0.14111 85 91 0.66957 10 Singlet-A 5.9306 209.06 0.0391 0.000 83 86 0.65474 84 86 -0.23271 PT32722.100S Tue Oct 8 00:48:14 2024 -19.17310 -19.13310 -19.12385 -19.10903 -14.38702 -14.38018 -10.33254 -10.31508 -10.30464 -10.28145 -10.26396 -10.25028 -10.20126 -10.20096 -10.19232 -10.19136 -10.19030 -10.17522 -10.16796 -10.16070 -10.16001 -10.15851 -10.15497 -1.12140 -1.10227 -1.07751 -1.02672 -1.00768 -0.95544 -0.88674 -0.82567 -0.80704 -0.77649 -0.75732 -0.74042 -0.72705 -0.70252 -0.69348 -0.68858 -0.65588 -0.64782 -0.60480 -0.58849 -0.56867 -0.56253 -0.54738 -0.53439 -0.52262 -0.51582 -0.50043 -0.49097 -0.48749 -0.48456 -0.47636 -0.47309 -0.46457 -0.45494 -0.45109 -0.44747 -0.44429 -0.44072 -0.42665 -0.42023 -0.41494 -0.41312 -0.40731 -0.39155 -0.38704 -0.38316 -0.38144 -0.36830 -0.36240 -0.35080 -0.33468 -0.32429 -0.31781 -0.31646 -0.31218 -0.30447 -0.30276 -0.29569 -0.29150 -0.28432 -0.26942 -0.23371 -0.03722 -0.01597 -0.01148 -0.00814 -0.00068 0.00327 0.00852 0.01345 0.01575 0.01967 0.02260 0.02386 0.02696 0.03388 0.04028 0.04099 0.04473 0.04546 0.04617 0.05518 0.05924 0.06032 0.06667 0.06789 0.07249 0.07607 0.07816 0.08195 0.08839 0.09211 0.09684 0.09882 0.10129 0.10543 0.10880 0.11066 0.11297 0.11789 0.12287 0.12434 0.12677 0.12988 0.13136 0.13417 0.13788 0.14092 0.14588 0.14776 0.14992 0.15151 0.15363 0.15548 0.16192 0.16246 0.16552 0.16736 0.17163 0.17264 0.17556 0.17779 0.18193 0.18395 0.18443 0.18956 0.19089 0.19503 0.19920 0.20019 0.20277 0.20512 0.20679 0.21112 0.21365 0.21426 0.21723 0.21955 0.22415 0.22615 0.22941 0.23059 0.23613 0.23861 0.24247 0.24317 0.24458 0.24949 0.24959 0.25366 0.25476 0.25845 0.26086 0.26187 0.26719 0.26881 0.27121 0.27532 0.27685 0.28086 0.28511 0.29092 0.29341 0.29758 0.29948 0.30139 0.30535 0.31103 0.31284 0.31763 0.32012 0.32128 0.32976 0.33111 0.33364 0.33840 0.34365 0.34595 0.34997 0.35193 0.35715 0.36301 0.36472 0.37004 0.37140 0.37419 0.38009 0.38522 0.39460 0.39801 0.40001 0.40110 0.40964 0.41260 0.41586 0.41772 0.42708 0.44072 0.44613 0.44902 0.45878 0.46333 0.46633 0.47447 0.48170 0.49163 0.49724 0.50350 0.50724 0.51528 0.51869 0.52726 0.53675 0.53943 0.54730 0.55688 0.56151 0.56826 0.57004 0.57979 0.59041 0.59065 0.59803 0.60170 0.60470 0.60751 0.61874 0.62493 0.62734 0.63307 0.63808 0.64839 0.64998 0.65288 0.65689 0.66320 0.66606 0.66890 0.67421 0.67616 0.68297 0.68893 0.69073 0.69338 0.69516 0.70260 0.70787 0.71112 0.71596 0.71988 0.72194 0.72625 0.73009 0.73391 0.74325 0.74775 0.75286 0.75487 0.76042 0.76533 0.76956 0.77270 0.78243 0.78991 0.79277 0.79536 0.80885 0.81579 0.81916 0.82692 0.83456 0.83939 0.85072 0.85720 0.87172 0.87763 0.88610 0.89603 0.90451 0.91007 0.92816 0.93356 0.94419 0.95278 0.96869 0.97456 0.98673 0.98879 1.00237 1.01076 1.02423 1.03746 1.04326 1.05584 1.06312 1.07917 1.08359 1.09264 1.10583 1.10824 1.12259 1.12982 1.13415 1.14860 1.16103 1.16653 1.17315 1.17857 1.19093 1.20070 1.21536 1.21843 1.22450 1.23008 1.23639 1.25715 1.26001 1.26328 1.26507 1.27337 1.28081 1.29164 1.29939 1.31944 1.32239 1.33624 1.33841 1.35664 1.36679 1.37303 1.38004 1.39121 1.40401 1.41497 1.41714 1.43068 1.44661 1.45327 1.45705 1.46489 1.46874 1.47672 1.48298 1.48477 1.49504 1.50778 1.51378 1.51990 1.52667 1.53845 1.54866 1.55481 1.55877 1.56713 1.57265 1.58006 1.58524 1.59047 1.59421 1.60537 1.60916 1.61611 1.62186 1.62884 1.63512 1.64071 1.64719 1.65416 1.65530 1.65845 1.66927 1.67118 1.68189 1.68857 1.69411 1.70481 1.71201 1.71730 1.72245 1.72679 1.73826 1.74132 1.75164 1.76069 1.78044 1.78710 1.78875 1.79468 1.80553 1.80763 1.81793 1.83059 1.83210 1.84680 1.85479 1.86098 1.87045 1.87231 1.88034 1.90113 1.90415 1.91547 1.92910 1.93378 1.94436 1.95222 1.95910 1.96700 1.97989 1.98378 1.99114 2.00420 2.01466 2.02602 2.05041 2.05607 2.06502 2.07558 2.08784 2.09740 2.11343 2.12047 2.12539 2.14000 2.14519 2.15852 2.16909 2.18328 2.19123 2.19505 2.20269 2.22035 2.23380 2.24973 2.25517 2.26165 2.31294 2.32855 2.33343 2.35251 2.38879 2.39966 2.40862 2.41738 2.43711 2.44587 2.45078 2.47138 2.47951 2.48668 2.48705 2.49653 2.50451 2.51047 2.51891 2.51919 2.52649 2.52957 2.54049 2.54937 2.55787 2.56248 2.56976 2.57777 2.58285 2.60045 2.61234 2.62206 2.62456 2.63392 2.64196 2.64491 2.65330 2.65760 2.67734 2.68315 2.68958 2.69792 2.70404 2.71726 2.72577 2.74529 2.75214 2.75949 2.76608 2.78291 2.78427 2.80265 2.81491 2.82545 2.82997 2.84493 2.84905 2.86666 2.87246 2.87962 2.89128 2.89982 2.90411 2.91046 2.91633 2.92312 2.93260 2.93369 2.94204 2.95415 2.95879 2.96682 2.98712 2.99209 3.00897 3.01329 3.01809 3.02427 3.03480 3.05440 3.07197 3.10636 3.11505 3.13107 3.15008 3.16029 3.18014 3.19532 3.22524 3.23623 3.24438 3.26222 3.27985 3.33510 3.34145 3.35442 3.36457 3.37509 3.38387 3.42511 3.48408 3.49075 3.50384 3.53908 3.54667 3.55098 3.58738 3.59290 3.60670 3.63716 3.68791 3.72512 3.73663 3.74365 3.75615 3.78755 3.79170 3.81270 3.81806 3.84196 3.84573 3.85006 3.85569 3.85909 3.87407 3.88868 3.94708 3.94988 3.99101 4.06940 4.08353 4.09795 4.12680 4.14989 4.21355 4.27455 4.30739 4.33569 4.57528 4.62148 4.68914 4.90476 4.95458 5.07667 5.08376 5.11720 5.12814 5.13495 5.23385 5.24437 5.34271 5.46048 5.66887 5.76713 5.85886 5.89370 23.55634 23.73052 23.81339 23.83890 23.85412 23.86203 23.87497 23.88982 23.90301 23.91881 23.95369 23.97031 23.99240 24.00352 24.00890 24.28857 25.12104 35.48965 35.58653 49.95072 50.01026 50.04222 50.06813 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H 0.038610 -0.237022 -0.292740 -0.309936 0.091112 0.062567 0.031462 0.083798 -0.223775 -0.232551 -0.580950 -0.611734 -0.037473 0.841417 -0.685421 -0.796425 -0.021579 0.022969 -0.264042 -0.171197 -0.569923 1.521514 -1.277878 0.163136 0.168486 0.151050 0.149530 0.134924 0.148864 0.141652 0.150632 0.117791 0.135509 0.139042 0.144233 0.186139 0.151471 0.143649 0.215870 0.201551 0.216230 0.191311 0.218695 0.191653 0.157780 -0.00000 -3.4516 2.0070 -2.6533 4.7940 -121.2884 -142.6763 -145.1871 7.0412 -2.2414 -4.1668 15.0955 -6.2924 -8.8032 7.0412 -2.2414 -4.1668 -42.8540 3.7169 -22.2671 -19.5787 -3.6439 -27.6646 -17.6110 22.6924 13.0177 28.2150 -5843.3092 -2349.1193 -1513.9947 145.9688 -56.6486 -34.4917 -80.6163 19.6015 -39.9837 -1370.8166 -1277.7618 -627.4084 20.8261 16.9158 -17.8360 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Imiprothrin_RS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.7501189 RMSD=2.820e-09 PG=C01 [X(C17H22N2O4)] 0 0.9728143519 1.1233968526 -0.3416693784 0 2.3497614189 2.1002529174 -1.8257410107 0 -1.1671958113 2.5453454614 1.8742732915 0 -1.9140843421 0.0672446383 -1.9200503905 0 -1.2899083301 1.5152392141 -0.1977244834 0 -3.0791088821 0.2146296411 0.0821401872 0 3.4926515866 -0.0576545281 0.9643710178 0 2.9573923646 -1.0999616885 0.0255896305 0 3.2118771464 0.3317578903 -0.4939835106 0 4.9644549298 -0.1252363435 1.3363280952 0 2.619101053 0.4673913947 2.0887994312 0 1.6096645992 -1.7180669701 0.1941818695 0 2.1696278196 1.2714005267 -0.9601356265 0 0.7865183482 -2.0925424916 -0.7912280699 0 -0.5222009239 -2.7806587603 -0.5045341687 0 1.0657600806 -1.8452724699 -2.2493087891 0 -0.0763301924 1.999581826 -0.7841339133 0 -1.6916381792 1.7832049587 1.1015002592 0 -2.0899732957 0.5215511257 -0.8117930153 0 -2.9263384789 0.9202101362 1.3414233085 0 -4.0567584064 -0.8350520939 -0.1553526303 0 -3.9398343929 -1.9419091733 0.7961115376 0 -3.8467898283 -2.8308808674 1.5982322713 0 3.7074665202 -1.7893423596 -0.3583735205 0 4.0946595023 0.447572906 -1.1110996318 0 5.344236142 0.8667537688 1.5998964924 0 5.1057844988 -0.781479427 2.2013995754 0 5.5737247443 -0.5144334252 0.5165749484 0 1.5650587984 0.4992067393 1.8251724769 0 2.7369989706 -0.1719704354 2.969922513 0 2.9264050559 1.4794366738 2.3685913074 0 1.307031138 -1.9105942584 1.221155641 0 -0.7313527048 -2.8464706546 0.5649960153 0 -1.3465163987 -2.2489941985 -0.988774041 0 -0.5224646186 -3.7974123767 -0.9157043142 0 0.2807644378 -1.206657689 -2.6691686418 0 2.0306240828 -1.3681398199 -2.421691928 0 1.0434550014 -2.7863923468 -2.8111575686 0 0.1153332495 3.0133812321 -0.4343351206 0 -0.1600169299 1.9693012934 -1.8688423988 0 -2.7484851638 0.2385466131 2.1789147737 0 -3.7886318112 1.5514250365 1.5778570748 0 -3.896548005 -1.1895452396 -1.1764722201 0 -5.0687293688 -0.4161739585 -0.1079123967 0 -3.7606280257 -3.6284048433 2.2959490422 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H22N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9728,1.1234,-.3417;2.3498,2.1003,-1.8257;-1.1672,2.5453,1.8743;-1.9141,.0672,-1.9201;-1.2899,1.5152,-.1977;-3.0791,.2146,.0821;3.4927,-.0577,.9644;2.9574,-1.1,.0256;3.2119,.3318,-.494;4.9645,-.1252,1.3363;2.6191,.4674,2.0888;1.6097,-1.7181,.1942;2.1696,1.2714,-.9601;.7865,-2.0925,-.7912;-.5222,-2.7807,-.5045;1.0658,-1.8453,-2.2493;-.0763,1.9996,-.7841;-1.6916,1.7832,1.1015;-2.09,.5216,-.8118;-2.9263,.9202,1.3414;-4.0568,-.8351,-.1554;-3.9398,-1.9419,.7961;-3.8468,-2.8309,1.5982;3.7075,-1.7893,-.3584;4.0947,.4476,-1.1111;5.3442,.8668,1.5999;5.1058,-.7815,2.2014;5.5737,-.5144,.5166;1.5651,.4992,1.8252;2.737,-.172,2.9699;2.9264,1.4794,2.3686;1.307,-1.9106,1.2212;-.7314,-2.8465,.565;-1.3465,-2.249,-.9888;-.5225,-3.7974,-.9157;.2808,-1.2067,-2.6692;2.0306,-1.3681,-2.4217;1.0435,-2.7864,-2.8112;.1153,3.0134,-.4343;-.16,1.9693,-1.8688;-2.7485,.2385,2.1789;-3.7886,1.5514,1.5779;-3.8965,-1.1895,-1.1765;-5.0687,-.4162,-.1079;-3.7606,-3.6284,2.2959; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Imiprothrin_RS CONF30 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 14 14 12 12 12 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 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 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 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1233 A 1095 A 1095 1576 1233 85 85 2057.5443214988 45 45 45 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 -0.0542141684 0.000000 2.247821 0.000000 3.392931 5.124178 0.000000 3.455565 4.724658 4.593008 0.000000 2.300907 4.029873 2.317186 2.335100 0.000000 4.174153 6.055429 3.507048 2.321157 2.229607 0.000000 3.074118 3.707760 5.414583 6.129297 5.166947 6.636302 0.000000 3.002791 3.746734 5.806731 5.373934 4.992866 6.178244 1.501405 0.000000 2.379768 2.375794 5.448384 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1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1928999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;6;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.055,-.9821,.4747;2.5724,-1.5825,2.0206;-.9898,-2.9272,-1.4086;-1.8775,.0052,2.0132;-1.157,-1.6152,.494;-3.0813,-.5568,.1098;3.3946,.2354,-1.1046;2.7813,1.348,-.3045;3.2015,.0432,.4064;4.8389,.3931,-1.5498;2.5473,-.5371,-2.0987;1.3713,1.796,-.4993;2.2792,-.9152,1.0524;.5438,2.23,.4576;-.8385,2.733,.1341;.8923,2.2336,1.9218;.1184,-1.8823,1.0884;-1.5679,-2.114,-.7322;-2.0383,-.6256,.9925;-2.8936,-1.4245,-1.0385;-4.1567,.4137,.2362;-4.1867,1.3712,-.8712;-4.2128,2.1345,-1.798;3.4658,2.1587,-.0604;4.1101,.1102,.9925;5.3131,-.5842,-1.6828;4.8835,.9229,-2.5071;5.4285,.9599,-.8247;1.5111,-.6342,-1.785;2.5699,-.0287,-3.0683;2.9511,-1.5439,-2.2415;1.0186,1.801,-1.5284;-1.0862,2.6163,-.9228;-1.5867,2.2004,.7283;-.9335,3.7948,.3918;.1924,1.59,2.4662;1.907,1.8866,2.1174;.7879,3.2414,2.3405;.4053,-2.9129,.882;.0654,-1.6981,2.1597;-2.8146,-.862,-1.9739;-3.6912,-2.1671,-1.1402;-4.0035,.9316,1.1861;-5.1197,-.1066,.2971;-4.2328,2.8229,-2.608; 0.3893585 0.1877435 0.1682484 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= 1095 RedAO= T EigKep= 1.99D-06 NBF= 1095 NBsUse= 1093 1.00D-06 EigRej= 9.81D-07 NBFU= 1093 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= 1220 1220 1220 1220 1220 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1071.75590044366 -1071.82266582617 -0.066765382509 -1071.82263032456 0.000035501614 -1071.82291360204 -0.000283277481 -1071.82299322739 -0.000079625353 -1071.82299862878 -0.000005401390 -1071.82299917465 -0.000000545865 -1071.82299923456 -0.000000059914 -1071.82299924664 -0.000000012077 -1071.82299924772 -0.000000001085 -1071.82299924774 -0.000000000012 -1071.82299925 11 1.067040440396e+03 -6.614164801447e+03 2.417811254472e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412515752 LenY= 1410994230 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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7.45294 7.46887 7.48705 7.50141 7.51586 7.52124 7.52988 7.55219 7.57171 7.57313 7.61230 7.62939 7.64538 7.65675 7.69103 7.71205 7.73219 7.73517 7.74387 7.77725 7.82972 7.83928 7.88332 7.92876 7.93682 7.95564 7.97531 7.98899 8.02203 8.04060 8.05434 8.06709 8.07722 8.10295 8.10962 8.11998 8.12360 8.13490 8.14757 8.16749 8.19153 8.19957 8.22370 8.25490 8.28888 8.33289 8.38120 8.39513 8.43519 8.47022 8.49760 8.52045 8.53777 8.61954 8.64146 8.69052 8.74442 8.76179 9.05618 10.51657 10.57408 10.62051 10.65778 10.78331 10.94702 11.14420 11.34501 11.37418 11.72724 14.38519 14.40956 14.42052 14.43310 14.46549 14.47700 14.51399 14.53179 14.59432 14.68864 14.70632 14.70943 14.82501 14.84773 14.88824 14.98828 15.06824 15.10008 15.11605 15.27138 24.01815 24.24636 24.34633 24.42855 24.44681 24.44832 24.46484 24.53650 24.55277 24.64453 24.66042 24.75306 25.13163 25.15117 25.26003 25.76798 27.02840 36.10283 36.19495 50.26003 50.46504 50.49653 50.51985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O N N C C C 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 H H H -0.168773 -0.744166 -0.768664 -0.726239 -0.710066 -0.674352 0.011419 0.023389 -0.171474 -0.293210 -0.507074 -0.638702 0.545682 0.558260 -0.504764 -0.753381 0.374381 0.598105 1.049283 0.230903 -0.167658 0.143244 -0.310232 0.129912 0.146341 0.146971 0.145943 0.142877 0.213979 0.139115 0.142894 0.128175 0.124105 0.187621 0.146187 0.190583 0.161450 0.144090 0.176277 0.189546 0.181058 0.160813 0.199669 0.167405 0.239079 -0.00000 -3.3995 2.0240 -2.6069 4.7380 -121.2356 -142.3385 -144.8972 6.9751 -2.3699 -4.1258 14.9215 -6.1814 -8.7401 6.9751 -2.3699 -4.1258 -43.1763 3.1728 -21.0652 -19.2510 -4.0240 -26.6735 -17.2703 22.0971 12.9894 28.0049 -5841.3139 -2343.8897 -1510.8999 142.8894 -55.7935 -33.2522 -80.0703 19.2093 -39.5361 -1368.4098 -1276.6697 -626.0641 19.5146 16.0743 -17.7567 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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) GINC-HAMILTON37 APULGAR 2024-10-08T00:00:00.000 0 Single Point Imiprothrin_RS CONF30 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1071.8229992 RMSD=6.212e-09 Dipole=-1.2024911,-1.0744337,0.9350707 Quadrupole=12.1195421,-4.7118045,-7.4077377,-3.7855177,0.6545812,-2.4241385 PG=C01 [X(C17H22N2O4)] 0 0.9728143519 1.1233968526 -0.3416693784 0 2.3497614189 2.1002529174 -1.8257410107 0 -1.1671958113 2.5453454614 1.8742732915 0 -1.9140843421 0.0672446383 -1.9200503905 0 -1.2899083301 1.5152392141 -0.1977244834 0 -3.0791088821 0.2146296411 0.0821401872 0 3.4926515866 -0.0576545281 0.9643710178 0 2.9573923646 -1.0999616885 0.0255896305 0 3.2118771464 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