Gaussian 16 GINC-HAMILTON19 APULGAR Optimization metominostrobin_E CONF8 gas EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3446,-1.0236,-.2326;1.4349,.3948,3.2895;-.6164,2.0096,-.4376;-1.8003,1.9494,1.4967;.4088,1.0433,2.6989;1.3996,.3094,.576;.9677,-.6753,-.3071;2.7495,.6387,.6111;.4016,.9776,1.4293;1.8615,-1.3081,-1.16;3.6476,.0209,-.2418;3.1988,-.951,-1.125;-1.0431,-1.2937,-1.3769;-.7236,1.6995,.7309;-.9352,-.4949,-2.508;-1.9126,-2.3736,-1.3502;-1.7002,-.8008,-3.6222;-2.6808,-2.6587,-2.4691;-2.5735,-1.8795,-3.6109;-2.957,2.6596,1.0217;1.3545,.5329,4.6909;3.0926,1.4045,1.2931;1.5166,-2.0764,-1.8396;4.6933,.2949,-.2175;3.8962,-1.4438,-1.7896;-.2802,.3656,-2.5077;-1.9857,-2.9795,-.4566;-1.6203,-.178,-4.5034;-3.3611,-3.4999,-2.4473;-1.7415,1.6961,2.4682;-3.1704,-2.1068,-4.4839;-2.9625,3.7033,1.3443;-3.8657,2.1812,1.3858;-2.9701,2.6386,-.0644;.4292,.1095,5.0882;1.4297,1.5776,5.0017;2.1996,-.0203,5.0953; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499976/Gau-1532084.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499976/" 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 metominostrobin_E CONF8 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 16 16 16 14 14 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 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 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 2 2 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 -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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3598 1.3677 1.3499 1.4104 1.2137 1.3447 1.438 1.0057 1.2713 1.3914 1.3899 1.4734 1.388 1.3841 1.0814 1.5083 1.3847 1.0821 1.3878 1.0813 1.0821 1.3889 1.3866 1.3857 1.0815 1.3869 1.0822 1.388 1.082 1.3865 1.0821 1.0816 1.0925 1.0895 1.0864 1.0924 1.0925 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.8434 110.14 123.2106 117.1598 119.3759 114.6058 119.0208 118.5756 122.3989 116.4895 122.5667 120.8504 120.5881 119.4627 119.9272 126.7257 116.2265 117.0149 119.2617 120.2883 120.4488 119.6681 120.0343 120.2975 120.5944 119.3071 120.0967 121.879 117.2521 120.8196 124.8536 120.1493 114.9971 119.0068 120.2969 120.6811 119.4623 119.6256 120.9116 120.8247 119.1418 120.0281 120.4008 119.4591 120.1387 119.4791 120.2639 120.2559 112.2294 110.0965 109.295 108.4573 108.2787 108.3922 111.8164 111.8649 105.9778 108.9903 109.006 109.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 141.4825 -42.008 -44.0043 138.5326 179.7457 60.7007 -61.8684 179.3537 -1.83 178.2097 -175.9965 4.0432 -100.6053 138.4827 19.5316 73.4382 -47.4739 -166.425 -1.6843 -179.522 175.4807 -1.0929 -5.291 178.1354 1.5656 179.8585 -177.6319 0.6611 123.27 -58.9072 -57.5291 120.2936 -176.2851 3.3186 0.0758 179.6795 -1.0192 179.0494 -179.3042 0.7644 159.3387 -20.699 -18.7161 161.2463 0.4901 -179.9914 -179.1129 0.4056 -0.0231 -179.5379 179.9081 0.3933 -178.1147 0.477 -0.7409 177.8508 177.6205 -2.135 0.129 -179.6264 0.6518 179.7977 -177.9343 1.2116 0.5852 -179.8485 -179.6626 -0.0963 0.0473 179.6619 -179.0911 0.5234 -0.6727 179.7128 179.7639 0.1494 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 579 A 558 A 884 579 1655.2568143349 37 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= 558 RedAO= T EigKep= 1.26D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.22D-07 NBFU= 557 Berny optimization. local minimum Step number 22 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00247 0.00289 0.00433 0.01214 0.01566 0.01726 0.01945 0.01990 0.02212 0.02247 0.02253 0.02256 0.02260 0.02261 0.02262 0.02264 0.02265 0.02266 0.02269 0.02273 0.02273 0.02283 0.02310 0.02351 0.02411 0.03432 0.03622 0.05239 0.06641 0.07522 0.07828 0.10267 0.10795 0.14860 0.15745 0.15848 0.15889 0.15963 0.15989 0.15999 0.16000 0.16000 0.16001 0.16005 0.16012 0.16020 0.16080 0.16270 0.16562 0.21415 0.21768 0.21963 0.22016 0.22045 0.22387 0.23115 0.23854 0.24186 0.24571 0.24996 0.25069 0.25297 0.26247 0.28366 0.32146 0.33794 0.34407 0.34525 0.34649 0.34722 0.34891 0.35172 0.35289 0.35702 0.35742 0.35744 0.35750 0.35799 0.35821 0.35832 0.35891 0.36047 0.37172 0.40182 0.43097 0.43350 0.43513 0.43760 0.44527 0.46699 0.47390 0.47714 0.47846 0.47878 0.47964 0.48165 0.48503 0.51880 0.52229 0.52758 0.57483 0.59820 0.83204 1.00657 -3.96445487e-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 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 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 2.60202 2.62196 2.61844 2.70038 2.31254 2.55791 2.74593 1.90661 2.42308 2.64540 2.64259 2.79429 2.63356 2.62716 2.04505 2.87243 2.62884 2.04598 2.63745 2.04739 2.04877 2.63367 2.62863 2.63154 2.04494 2.63498 2.04700 2.63812 2.04890 2.63479 2.04880 2.04820 2.07002 2.06086 2.06018 2.06725 2.06693 2.05963 2.08225 1.91221 2.12145 2.04570 2.09863 1.98925 2.07359 2.08117 2.12735 2.03743 2.13219 2.11090 2.10589 2.07528 2.10188 2.21988 2.01415 2.04770 2.08320 2.08588 2.11410 2.08973 2.09428 2.09918 2.10269 2.08403 2.09641 2.11290 2.05013 2.11871 2.16121 2.10358 2.01840 2.07328 2.08178 2.12770 2.08029 2.07855 2.12435 2.10549 2.08257 2.09505 2.09876 2.08695 2.09747 2.08976 2.09673 2.09668 1.95281 1.90506 1.90505 1.90569 1.88783 1.90693 1.93403 1.93444 1.83751 1.91720 1.91817 1.92121 2.51216 -0.70706 -0.90257 2.29622 -3.11431 1.07400 -1.05927 -3.13614 -0.08269 3.05790 -3.02526 0.11532 -1.37523 2.79675 0.71360 1.56140 -0.54980 -2.63295 -0.04092 -3.12267 3.03886 -0.02612 -0.15141 3.06680 0.02884 -3.13019 -3.06273 0.06143 2.27249 -0.92996 -0.91934 2.16140 -3.05387 0.08339 0.00688 -3.13904 -0.01241 3.12627 -3.13630 0.00238 2.70307 -0.43756 -0.38487 2.75770 0.01011 3.14042 -3.12709 0.00322 -0.00738 -3.13761 3.13713 0.00690 -3.09543 0.01532 -0.01329 3.09746 3.09071 -0.05053 0.00651 -3.13472 0.00883 3.13684 -3.10108 0.02693 0.00486 3.14069 -3.13710 -0.00128 0.00223 3.13835 -3.12568 0.01044 -0.00917 3.13789 3.13822 0.00210 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 -0.00003 -0.00002 -0.00002 -0.00000 2.60209 2.62197 2.61847 2.70043 2.31253 2.55792 2.74592 1.90661 2.42306 2.64536 2.64259 2.79435 2.63358 2.62715 2.04505 2.87239 2.62882 2.04598 2.63746 2.04739 2.04877 2.63366 2.62863 2.63155 2.04493 2.63497 2.04700 2.63811 2.04890 2.63480 2.04880 2.04820 2.07002 2.06086 2.06017 2.06724 2.06691 2.05963 2.08224 1.91224 2.12144 2.04568 2.09854 1.98938 2.07360 2.08117 2.12736 2.03745 2.13216 2.11092 2.10587 2.07529 2.10189 2.21987 2.01417 2.04768 2.08318 2.08591 2.11409 2.08974 2.09429 2.09915 2.10269 2.08405 2.09639 2.11295 2.05008 2.11869 2.16125 2.10357 2.01836 2.07328 2.08183 2.12764 2.08030 2.07855 2.12434 2.10550 2.08256 2.09505 2.09876 2.08695 2.09746 2.08976 2.09673 2.09668 1.95284 1.90506 1.90505 1.90569 1.88783 1.90690 1.93401 1.93443 1.83752 1.91722 1.91818 1.92121 2.51184 -0.70724 -0.90211 2.29672 -3.11449 1.07399 -1.05929 -3.13616 -0.08294 3.05754 -3.02480 0.11568 -1.37490 2.79707 0.71395 1.56101 -0.55021 -2.63333 -0.04079 -3.12228 3.03906 -0.02605 -0.15109 3.06698 0.02876 -3.13023 -3.06293 0.06127 2.27241 -0.93030 -0.91930 2.16118 -3.05404 0.08324 0.00686 -3.13905 -0.01238 3.12627 -3.13630 0.00235 2.70309 -0.43743 -0.38461 2.75805 0.01008 3.14040 -3.12713 0.00320 -0.00736 -3.13761 3.13718 0.00693 -3.09541 0.01538 -0.01332 3.09748 3.09068 -0.05054 0.00652 -3.13470 0.00884 3.13686 -3.10111 0.02692 0.00488 3.14069 -3.13709 -0.00129 0.00225 3.13836 -3.12568 0.01043 -0.00921 3.13787 3.13821 0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001483 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.971720e-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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3769 1.3875 1.3856 1.429 1.2237 1.3536 1.4531 1.0089 1.2822 1.3999 1.3984 1.4787 1.3936 1.3902 1.0822 1.52 1.3911 1.0827 1.3957 1.0834 1.0842 1.3937 1.391 1.3926 1.0821 1.3944 1.0832 1.396 1.0842 1.3943 1.0842 1.0839 1.0954 1.0906 1.0902 1.0939 1.0938 1.0899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3039 109.5617 121.5499 117.2101 120.2427 113.9756 118.8082 119.2424 121.8882 116.7363 122.1657 120.9458 120.6584 118.905 120.4289 127.19 115.4022 117.3247 119.3585 119.5123 121.1288 119.7325 119.9932 120.2741 120.4754 119.4062 120.1152 121.06 117.4635 121.393 123.8281 120.5261 115.6457 118.7901 119.2773 121.908 119.1917 119.0922 121.7161 120.6356 119.3225 120.0373 120.2499 119.5734 120.1759 119.7347 120.1337 120.1309 111.8877 109.1521 109.1514 109.188 108.1649 109.2589 110.8117 110.8352 105.2818 109.8473 109.9031 110.0771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 143.9359 -40.5117 -51.7134 131.5635 -178.4369 61.5359 -60.6915 -179.6875 -4.7377 175.2045 -173.3347 6.6076 -78.795 160.2422 40.8863 89.4615 -31.5013 -150.8572 -2.3448 -178.9157 174.1136 -1.4967 -8.6753 175.7144 1.6526 -179.3466 -175.4813 3.5194 130.2041 -53.2826 -52.6741 123.8393 -174.9741 4.7781 0.3942 -179.8536 -0.7113 179.1218 -179.6968 0.1363 154.8742 -25.0701 -22.0513 158.0043 0.579 179.9326 -179.169 0.1845 -0.4231 -179.772 179.7443 0.3954 -177.3551 0.878 -0.7615 177.4716 177.0844 -2.895 0.3728 -179.6065 0.5058 179.7274 -177.6786 1.543 0.2786 179.9481 -179.7426 -0.0732 0.1277 179.8143 -179.0883 0.5983 -0.5255 179.7879 179.807 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0352249695 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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0.4321690 0.2348198 0.1809799 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.87D-07 NBFU= 557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 6.34885097e-01 3.21806505e-01 7.04068585e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 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 -0.006300230 -0.001979603 0.009752819 0.015545721 -0.009981039 0.001643690 0.000094330 0.004266202 -0.016553231 -0.004260999 -0.000694265 0.004787274 -0.014266808 0.010330206 0.003338577 0.000253164 -0.000346277 0.003333461 0.006356444 0.002316176 -0.001818936 0.002661227 0.004367511 0.002967968 0.000987326 0.000679234 -0.009537502 -0.000411129 -0.004310835 -0.003439881 0.004888478 0.001466895 0.000423238 0.003279709 -0.002788859 -0.003473228 -0.003102506 -0.002423149 -0.005613244 0.002927426 -0.003601121 0.008224462 0.003003226 0.004948140 -0.000916322 -0.001541552 -0.003241852 0.004102202 0.000282850 0.003220880 -0.004263509 -0.003412379 -0.004399832 0.000256228 -0.002991113 -0.000996005 -0.004421086 -0.006703251 0.003460295 -0.002478338 0.001417363 -0.000235811 0.013463769 -0.000463650 0.000445029 0.001493188 -0.001481570 0.000108655 -0.000028000 0.001504060 0.000495317 -0.000028675 0.001076959 -0.000746380 -0.000914810 0.000562147 0.000258619 0.001922739 0.001009291 0.000271614 0.001281428 0.000091312 0.000955045 -0.001364463 -0.000959109 -0.001272410 0.000047966 0.001076668 -0.001177551 0.002786240 -0.000819717 -0.000344109 -0.001322026 0.000671526 0.002250791 0.000580687 -0.001719328 -0.001072460 0.001067175 0.001194375 -0.000227164 -0.002181131 -0.002015469 -0.000947895 -0.001218255 0.000014701 0.002047727 -0.001489319 0.001550505 -0.001101722 -0.000411153 0.016553231 0.004263545 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.750892819160 -954.750936007118 -0.000043187958 -954.750935873364 0.000000133754 -954.750936459872 -0.000000586508 -954.750936474437 -0.000000014566 -954.750936486158 -0.000000011721 -954.750936486960 -0.000000000802 -954.750936486966 -0.000000000006 -954.750936487018 -0.000000000052 -954.750936487092 -0.000000000074 -954.750936486902 0.000000000190 -954.750936487 11 9.508477900786e+02 -5.514949944711e+03 1.965415240499e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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) PT117938.700S Mon Oct 7 21:52:49 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 O O O N N 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 0.102928 0.215961 -0.258095 -0.123588 -0.418796 0.829283 -0.622567 -0.142876 0.682771 -0.222634 -0.455054 -0.145309 -0.229564 -0.707084 0.151950 0.047255 -0.371561 -0.183158 -0.086578 -0.185319 -0.241741 0.125765 0.144167 0.124159 0.126490 0.162805 0.120410 0.126787 0.125486 0.267199 0.122063 0.152152 0.138623 0.174579 0.145089 0.150124 0.157876 -0.00000 -19.18039 -19.16495 -19.09089 -14.37967 -14.34025 -10.27795 -10.24475 -10.23579 -10.23093 -10.22618 -10.20371 -10.19260 -10.18387 -10.18354 -10.17942 -10.17912 -10.17766 -10.17632 -10.17586 -10.17422 -10.17213 -1.10894 -1.08588 -1.04391 -0.93091 -0.89769 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69422 -0.64843 -0.64300 -0.61697 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2.34498 2.35304 2.37230 2.37688 2.40297 2.41044 2.41842 2.42248 2.42620 2.42974 2.45123 2.45200 2.47698 2.48557 2.48847 2.48894 2.52264 2.53410 2.56805 2.57038 2.58185 2.60212 2.62880 2.63863 2.65522 2.65692 2.66908 2.67788 2.70062 2.70342 2.70725 2.71798 2.72532 2.73216 2.73834 2.74960 2.75496 2.76122 2.77526 2.78070 2.79343 2.80486 2.81035 2.81554 2.81865 2.82310 2.83619 2.84703 2.85414 2.85692 2.87775 2.88928 2.90581 2.91695 2.93380 2.94148 2.94567 2.95517 2.97401 2.97813 2.99350 3.00429 3.01564 3.03626 3.06699 3.08151 3.10213 3.11931 3.12997 3.14002 3.15316 3.18518 3.19544 3.21793 3.24504 3.28687 3.30852 3.33758 3.35901 3.38219 3.39078 3.39774 3.43008 3.43741 3.45505 3.52398 3.54182 3.54845 3.55566 3.58449 3.60873 3.65584 3.65983 3.67115 3.71506 3.76162 3.77187 3.77855 3.81566 3.83533 3.89489 3.94917 3.98403 3.99863 4.01826 4.03541 4.03721 4.08914 4.10614 4.15072 4.16976 4.18362 4.20693 4.25233 4.32140 4.36385 4.69900 4.84942 4.85399 4.86823 4.98314 5.03819 5.16543 5.22602 5.30381 5.47814 5.49988 5.74175 5.85066 5.90151 23.61705 23.62985 23.87634 23.91174 23.92883 23.94328 23.95491 23.96088 23.98163 23.98420 24.07119 24.08002 24.09685 24.10671 24.19069 24.19993 35.55264 35.63722 49.91637 50.00213 50.06372 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 O O O N N 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 0.092980 0.159144 -0.242886 -0.109980 -0.355351 0.806641 -0.631492 -0.091702 0.738725 -0.137895 -0.470706 -0.214729 -0.193954 -0.859121 0.310320 -0.009799 -0.453276 -0.245561 -0.063603 -0.195789 -0.240978 0.134685 0.147678 0.125829 0.128698 0.174075 0.122032 0.129448 0.127941 0.272707 0.123942 0.159790 0.133095 0.173448 0.145689 0.151452 0.158504 -0.00000 5.68952312e-01 3.24698665e-01 6.53140860e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4461 0.8253 1.6601 2.3513 -104.0239 -110.1532 -123.6889 3.0257 2.0102 4.2347 8.5981 2.4688 -11.0669 3.0257 2.0102 4.2347 58.5065 35.9189 24.6780 28.5565 13.7101 21.1865 5.7536 6.6508 -11.6093 9.6424 -4570.3504 -2309.4417 -839.2692 -35.1692 124.5095 56.1746 25.0490 24.8050 -7.1765 -1332.4238 -894.0406 -587.1285 19.8949 -2.5221 2.7857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -954.7509365 4.195E-9 9.123E-6 1.3831861,-6.5647126,5.1815265,-0.5835062,0.2726879,6.0687085 C01 [X(C16H16N2O3)] -0.1882454 -0.1676373 0.8900507 -0.000025498 -0.000001164 0.000006892 0.000014228 0.000003329 0.000012205 0.000005234 0.000002300 0.000006497 0.000012982 -0.000007646 -0.000009028 -0.000010268 -0.000014861 -0.000039993 0.000003198 -0.000004562 -0.000021501 0.000033501 0.000011387 0.000021859 0.000005258 0.000000240 -0.000005527 -0.000029500 0.000010396 0.000034734 0.000002215 -0.000003507 -0.000006491 -0.000005025 0.000003339 0.000011398 -0.000009368 -0.000004911 -0.000005501 -0.000000768 0.000000486 -0.000014160 -0.000005266 0.000002184 -0.000007923 0.000000393 -0.000002634 0.000010319 0.000001442 0.000002528 -0.000001954 -0.000005608 -0.000003033 -0.000002482 -0.000000679 -0.000000455 0.000003877 0.000004327 0.000003463 -0.000001395 0.000010456 -0.000002138 0.000008535 0.000000440 0.000001828 0.000010535 -0.000000223 0.000000803 -0.000001706 0.000003453 -0.000001143 0.000000352 0.000000363 -0.000001633 -0.000002722 0.000001862 0.000000544 0.000001548 -0.000000115 -0.000000943 -0.000006699 -0.000001446 -0.000000832 -0.000000885 0.000000762 -0.000000260 -0.000000077 -0.000000131 0.000000762 -0.000000549 -0.000004490 0.000007733 0.000000344 0.000000171 0.000000028 0.000000252 -0.000001008 -0.000001449 -0.000000068 -0.000001261 0.000000774 -0.000002435 -0.000002868 0.000000461 0.000001447 0.000002130 0.000001404 -0.000001889 0.000002406 -0.000002668 0.000000152 -0.000001301 -0.000000150 0.000002038 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3906,-1.04,-.2418;1.5119,.4782,3.3509;-.6357,1.9839,-.4225;-1.8358,1.8988,1.5079;.4428,1.111,2.7372;1.394,.2479,.6222;.9421,-.6997,-.3039;2.7616,.5336,.6812;.4099,.9615,1.4641;1.8285,-1.3284,-1.1763;3.6533,-.0858,-.187;3.1822,-1.0132,-1.1176;-1.0793,-1.305,-1.4168;-.736,1.6642,.7545;-1.0553,-.4072,-2.4824;-1.8477,-2.4636,-1.4626;-1.8082,-.6941,-3.6182;-2.6031,-2.734,-2.6029;-2.5816,-1.8545,-3.6846;-2.9653,2.6524,.9905;1.4367,.6744,4.7644;3.114,1.258,1.4039;1.4535,-2.056,-1.8849;4.7089,.1541,-.1414;3.8726,-1.5027,-1.7952;-.478,.5038,-2.3941;-1.8436,-3.1323,-.6104;-1.7994,.0006,-4.4506;-3.2036,-3.6357,-2.6456;-1.7743,1.6873,2.4925;-3.1668,-2.0683,-4.5715;-2.7787,3.7317,1.0084;-3.8483,2.4313,1.5911;-3.1497,2.3565,-.0424;.5191,.2375,5.1692;1.482,1.7387,5.0124;2.3052,.1578,5.1727; Gaussian 16 GINC-HAMILTON19 APULGAR Optimization metominostrobin_E CONF8 gas EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3906,-1.04,-.2418;1.5119,.4782,3.3509;-.6357,1.9839,-.4225;-1.8358,1.8988,1.5079;.4428,1.111,2.7372;1.394,.2479,.6222;.9421,-.6997,-.3039;2.7616,.5336,.6812;.4099,.9615,1.4641;1.8285,-1.3284,-1.1763;3.6533,-.0858,-.187;3.1822,-1.0132,-1.1176;-1.0793,-1.305,-1.4168;-.736,1.6642,.7545;-1.0553,-.4072,-2.4824;-1.8477,-2.4636,-1.4626;-1.8082,-.6941,-3.6182;-2.6031,-2.734,-2.6029;-2.5816,-1.8545,-3.6846;-2.9653,2.6524,.9905;1.4367,.6744,4.7644;3.114,1.258,1.4039;1.4535,-2.056,-1.8849;4.7089,.1541,-.1414;3.8726,-1.5027,-1.7952;-.478,.5038,-2.3941;-1.8436,-3.1323,-.6104;-1.7994,.0006,-4.4506;-3.2037,-3.6357,-2.6456;-1.7743,1.6873,2.4925;-3.1668,-2.0683,-4.5715;-2.7787,3.7317,1.0084;-3.8483,2.4313,1.5911;-3.1497,2.3565,-.0424;.5191,.2375,5.1692;1.482,1.7387,5.0123;2.3052,.1578,5.1727; Optimization metominostrobin_E CONF8 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 16 16 16 14 14 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 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 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 2 2 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 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 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 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3769 1.3875 1.3856 1.429 1.2237 1.3536 1.4531 1.0089 1.2822 1.3999 1.3984 1.4787 1.3936 1.3902 1.0822 1.52 1.3911 1.0827 1.3957 1.0834 1.0842 1.3937 1.391 1.3926 1.0821 1.3944 1.0832 1.396 1.0842 1.3943 1.0842 1.0839 1.0954 1.0906 1.0902 1.0939 1.0938 1.0899 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3039 109.5617 121.5499 117.2101 120.2427 113.9756 118.8082 119.2424 121.8882 116.7363 122.1657 120.9458 120.6584 118.905 120.4289 127.19 115.4022 117.3247 119.3585 119.5123 121.1288 119.7325 119.9932 120.2741 120.4754 119.4062 120.1152 121.06 117.4635 121.393 123.8281 120.5261 115.6457 118.7901 119.2773 121.908 119.1917 119.0922 121.7161 120.6356 119.3225 120.0373 120.2499 119.5734 120.1759 119.7347 120.1337 120.1309 111.8877 109.1521 109.1514 109.188 108.1649 109.2589 110.8117 110.8352 105.2818 109.8473 109.9031 110.0771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 143.9359 -40.5117 -51.7134 131.5635 -178.4369 61.5359 -60.6915 -179.6875 -4.7377 175.2045 -173.3347 6.6076 -78.795 160.2422 40.8863 89.4615 -31.5013 -150.8572 -2.3448 -178.9157 174.1136 -1.4967 -8.6753 175.7144 1.6526 -179.3466 -175.4813 3.5194 130.2041 -53.2826 -52.6741 123.8393 -174.9741 4.7781 0.3942 -179.8536 -0.7113 179.1218 -179.6968 0.1363 154.8742 -25.0701 -22.0513 158.0043 0.579 179.9326 -179.169 0.1845 -0.4231 -179.772 179.7443 0.3954 -177.3551 0.878 -0.7615 177.4716 177.0844 -2.895 0.3728 -179.6065 0.5058 179.7274 -177.6786 1.543 0.2786 179.9481 -179.7426 -0.0732 0.1277 179.8143 -179.0883 0.5983 -0.5255 179.7879 179.807 0.1204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00032 0.00256 0.00306 0.00361 0.00408 0.01195 0.01550 0.01705 0.01739 0.01743 0.01771 0.01849 0.01865 0.01952 0.02072 0.02260 0.02316 0.02363 0.02418 0.02529 0.02573 0.02643 0.02773 0.02894 0.02911 0.02984 0.03695 0.04634 0.05379 0.06049 0.06112 0.06555 0.08468 0.08481 0.10755 0.11025 0.11157 0.11543 0.11640 0.11665 0.12200 0.12212 0.12362 0.12479 0.12921 0.12994 0.17028 0.17279 0.17584 0.17712 0.17887 0.18261 0.18396 0.18441 0.19172 0.19233 0.19350 0.19477 0.19787 0.21243 0.21664 0.22489 0.23421 0.24012 0.24463 0.26840 0.29470 0.30220 0.32276 0.32454 0.32891 0.33087 0.33876 0.34002 0.34159 0.34264 0.35175 0.35404 0.35535 0.35703 0.35711 0.35791 0.35961 0.36065 0.36144 0.36344 0.37464 0.37659 0.39178 0.39796 0.41021 0.43272 0.43356 0.45594 0.45968 0.46421 0.46458 0.46719 0.46945 0.47547 0.49637 0.50970 0.53605 0.71249 0.79724 Angle between quadratic step and forces= 73.58 degrees. 1 2 0.00041324 0.00000009 0.00000005 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 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 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 2.60202 2.62196 2.61844 2.70038 2.31254 2.55791 2.74593 1.90661 2.42308 2.64540 2.64259 2.79429 2.63356 2.62716 2.04505 2.87243 2.62884 2.04598 2.63745 2.04739 2.04877 2.63367 2.62863 2.63154 2.04494 2.63498 2.04700 2.63812 2.04890 2.63479 2.04880 2.04820 2.07002 2.06086 2.06018 2.06725 2.06693 2.05963 2.08225 1.91221 2.12145 2.04570 2.09863 1.98925 2.07359 2.08117 2.12735 2.03743 2.13219 2.11090 2.10589 2.07528 2.10188 2.21988 2.01415 2.04770 2.08320 2.08588 2.11410 2.08973 2.09428 2.09918 2.10269 2.08403 2.09641 2.11290 2.05013 2.11871 2.16121 2.10358 2.01840 2.07328 2.08178 2.12770 2.08029 2.07855 2.12435 2.10549 2.08257 2.09505 2.09876 2.08695 2.09747 2.08976 2.09673 2.09668 1.95281 1.90506 1.90505 1.90569 1.88783 1.90693 1.93403 1.93444 1.83751 1.91720 1.91817 1.92121 2.51216 -0.70706 -0.90257 2.29622 -3.11431 1.07400 -1.05927 -3.13614 -0.08269 3.05790 -3.02526 0.11532 -1.37523 2.79675 0.71360 1.56140 -0.54980 -2.63295 -0.04092 -3.12267 3.03886 -0.02612 -0.15141 3.06680 0.02884 -3.13019 -3.06273 0.06143 2.27249 -0.92996 -0.91934 2.16140 -3.05387 0.08339 0.00688 -3.13904 -0.01241 3.12627 -3.13630 0.00238 2.70307 -0.43756 -0.38487 2.75770 0.01011 3.14042 -3.12709 0.00322 -0.00738 -3.13761 3.13713 0.00690 -3.09543 0.01532 -0.01329 3.09746 3.09071 -0.05053 0.00651 -3.13472 0.00883 3.13684 -3.10108 0.02693 0.00486 3.14069 -3.13710 -0.00128 0.00223 3.13835 -3.12568 0.01044 -0.00917 3.13789 3.13822 0.00210 0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00001 -0.00029 -0.00017 0.00027 0.00030 -0.00030 -0.00068 -0.00069 -0.00068 -0.00023 -0.00030 0.00041 0.00033 -0.00002 -0.00004 -0.00000 -0.00067 -0.00068 -0.00065 0.00011 0.00024 0.00021 0.00010 0.00038 0.00026 -0.00008 -0.00006 -0.00025 -0.00023 -0.00014 -0.00027 0.00003 -0.00009 -0.00017 -0.00017 -0.00004 -0.00004 0.00001 -0.00001 -0.00001 -0.00003 -0.00013 -0.00006 -0.00002 0.00006 -0.00003 -0.00002 -0.00003 -0.00002 0.00004 0.00003 0.00006 0.00005 0.00001 0.00006 -0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00005 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00009 0.00002 0.00005 0.00003 -0.00001 -0.00002 -0.00003 0.00000 -0.00005 -0.00005 0.00001 0.00006 0.00002 -0.00002 -0.00000 -0.00002 -0.00002 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 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1.07333 -1.05996 -3.13682 -0.08292 3.05759 -3.02485 0.11566 -1.37526 2.79671 0.71360 1.56073 -0.55049 -2.63360 -0.04081 -3.12243 3.03907 -0.02603 -0.15103 3.06706 0.02877 -3.13025 -3.06298 0.06119 2.27235 -0.93022 -0.91930 2.16131 -3.05405 0.08322 0.00684 -3.13908 -0.01240 3.12626 -3.13631 0.00235 2.70293 -0.43761 -0.38489 2.75775 0.01008 3.14040 -3.12712 0.00320 -0.00734 -3.13758 3.13719 0.00695 -3.09542 0.01538 -0.01331 3.09750 3.09069 -0.05053 0.00651 -3.13471 0.00883 3.13686 -3.10112 0.02690 0.00488 3.14069 -3.13710 -0.00129 0.00225 3.13835 -3.12569 0.01042 -0.00920 3.13788 3.13821 0.00210 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001853 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.091143e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1643.9714281400 37 37 37 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 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4.818270 5.101578 3.694440 0.000000 2.421316 6.434488 3.183824 4.674352 5.638595 4.008388 2.970120 5.046096 4.426685 3.297164 5.248204 4.492983 1.393677 3.856248 0.000000 2.374907 6.565879 4.725568 5.277722 5.971765 4.712459 3.498196 5.901276 5.039219 3.858166 6.127179 5.246213 1.391010 4.815650 2.428357 0.000000 3.678246 7.808105 4.331217 5.744661 6.979743 5.396570 4.306918 6.393462 5.787177 4.426212 6.478567 5.591034 2.398104 5.082556 1.392553 2.789161 0.000000 3.652414 7.918351 5.557330 6.241050 7.251117 5.938905 4.689713 7.088289 6.267083 4.863213 7.210618 6.215929 2.402327 5.839808 2.797212 1.394370 2.413239 0.000000 4.161347 8.467391 5.400125 6.450248 7.692887 6.226878 5.017935 7.301606 6.586982 5.100725 7.364460 6.365422 2.775232 5.957650 2.422684 2.418070 1.396033 1.394273 0.000000 4.667031 5.508551 2.805476 1.453082 4.128246 4.992079 5.308487 6.114163 3.804674 6.597197 7.258868 7.461435 5.001349 2.449888 5.007042 5.782765 5.811918 6.485189 6.505104 0.000000 5.598195 1.428978 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2.485854 0.000000 2.650099 6.079883 2.470365 4.360645 5.248452 3.559148 2.798899 4.466909 3.985391 3.187426 4.720819 4.162636 2.142063 3.365530 1.082135 3.398426 2.168690 3.878574 3.413539 4.717920 7.412029 5.281590 3.246898 5.665688 4.828266 0.000000 2.573934 6.323568 5.260235 5.458882 5.868535 4.840207 3.711121 6.026253 5.112885 4.130292 6.298980 5.477865 2.138580 5.108515 3.398879 1.083225 3.872073 2.169269 3.410005 6.106098 7.357994 6.921728 3.695127 7.345493 6.060948 4.274082 0.000000 4.558676 8.488620 4.638276 6.253665 7.610843 5.999375 5.020151 6.886447 6.386578 5.064510 6.922286 6.078947 3.380425 5.567030 2.143266 3.873353 1.084233 3.396722 2.154019 6.164167 9.789906 7.745814 4.625353 7.807110 6.440749 2.495768 4.956218 0.000000 4.519874 8.667100 6.566305 7.053577 8.049956 6.848304 5.593890 8.002204 7.147152 5.727596 8.103353 7.070464 3.384520 6.763082 3.881387 2.147539 3.397918 1.084180 2.153862 7.267622 9.747692 8.958738 4.976252 9.123703 7.439527 4.962646 2.499009 4.295604 0.000000 4.102253 3.605189 3.143482 1.008934 2.303779 3.950639 4.571206 5.018559 2.520877 5.961091 6.307351 6.700147 4.971848 2.024618 5.445515 5.733911 6.558434 6.796936 7.166083 2.146207 4.061709 5.026352 6.602461 7.163725 7.774800 5.192256 5.732480 7.145079 7.535057 0.000000 5.245094 9.546699 6.327824 7.380267 8.749508 7.289747 6.080244 8.337123 7.642070 6.085093 8.346753 7.304319 3.859093 6.943129 3.403222 3.400233 2.154736 2.153121 1.083862 7.298043 10.764432 9.285361 5.344648 9.305475 7.588263 4.311257 4.309630 2.482900 2.483318 8.120551 0.000000 5.480362 5.872132 3.113654 2.120876 4.498368 5.449523 5.933258 6.405492 4.248390 7.183597 7.574549 7.909900 5.842760 2.917428 5.682077 6.734534 6.475717 7.407942 7.298530 1.095408 6.420608 6.403076 7.731776 8.377644 8.916225 5.223923 7.114031 6.684341 8.234692 2.718684 8.057620 0.000000 5.231148 5.970177 3.817837 2.083402 4.633620 5.760881 6.028471 6.936893 4.506518 7.349887 8.110030 8.284335 5.538539 3.312802 5.696655 6.106387 6.408407 6.769162 6.914238 1.090563 6.409940 7.062932 7.767139 9.022889 9.303574 5.563851 6.310294 6.827074 7.427938 2.380700 7.660872 1.781715 0.000000 4.380414 6.064101 2.569783 2.083120 4.709986 5.053032 5.113866 6.228221 4.109320 6.296588 7.229620 7.252876 4.425166 2.634446 4.240031 5.190873 4.887934 5.724328 5.596483 1.090199 6.853466 6.521689 6.637359 8.161968 8.202361 4.012595 5.670567 5.177389 6.533395 2.960686 6.331758 1.770043 1.778249 0.000000 5.633643 2.085547 5.970770 4.659473 2.585219 4.630378 5.568783 5.025739 3.776724 6.665713 6.214253 6.941148 6.950463 4.806282 7.838478 7.541730 9.137984 8.887300 9.611468 5.952722 1.093943 4.685317 7.476188 6.764839 7.923164 7.633325 7.095187 9.898074 9.483202 3.811321 10.666914 6.355925 6.057220 6.716521 0.000000 6.231666 2.085702 5.837957 4.828508 2.578815 4.637197 5.873613 4.674225 3.787261 6.915704 5.922632 6.931097 7.560299 4.801474 8.198458 8.406605 9.551490 9.730692 10.249926 6.065356 1.093770 3.989429 7.872313 6.283699 7.909786 7.760238 8.148761 10.165437 10.463447 4.117684 11.311703 6.177152 6.371512 6.883683 1.790396 0.000000 6.165943 2.012677 6.579448 5.797391 3.210710 4.641703 5.708419 4.530203 4.241662 6.538051 5.532069 6.458187 7.550885 5.571236 8.379357 8.255021 9.743022 9.639258 10.314171 7.175813 1.089909 4.008557 7.445574 5.832432 7.332513 8.069792 7.841066 10.463299 10.289029 5.115140 11.395076 7.480669 7.474089 7.860531 1.787849 1.789609 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7534,-.2412,.7985;3.5832,-.1745,.9457;.1081,1.3047,-1.6722;1.0803,2.8064,-.2673;2.8299,.8527,.4005;1.2429,-.9239,-.2686;-.0632,-1.229,.1323;2.0266,-1.9332,-.8366;1.7327,.4652,-.1381;-.5912,-2.5048,-.0565;1.5079,-3.2081,-1.0322;.1968,-3.4889,-.6447;-2.1165,-.1006,.5814;.8926,1.5635,-.7694;-2.6323,.0009,-.7094;-2.9368,.0049,1.6998;-4.0016,.1965,-.8709;-4.3048,.209,1.5232;-4.8414,.2998,.2395;.4216,3.9665,-.8433;4.7611,.3641,1.5492;3.0401,-1.7018,-1.1372;-1.605,-2.7147,.2602;2.12,-3.9782,-1.4862;-.2129,-4.482,-.791;-1.9575,-.0451,-1.5541;-2.4954,-.0733,2.686;-4.4115,.2812,-1.8711;-4.9499,.2913,2.3906;1.8243,2.9255,.4037;-5.9055,.455,.1044;.9218,4.309,-1.7556;.4172,4.7754,-.1118;-.606,3.7052,-1.0967;4.5029,1.0498,2.3616;5.3762,.8819,.8077;5.2993,-.4962,1.9468; 0.4321690 0.2348198 0.1809799 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.87D-07 NBFU= 557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936487061 -954.750936487106 -0.000000000045 -954.750936487 2 9.508477900989e+02 -5.514949945025e+03 1.965415240793e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11447 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= 790000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.84% of shell-pairs survive, threshold= 0.20 IRatSp=78. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 3.09D+02 7.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 7.42D+01 9.91D-01. 111 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 7.31D-01 1.00D-01. 111 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 3.27D-03 4.70D-03. 111 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 8.79D-06 1.91D-04. 105 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 1.61D-08 9.55D-06. 42 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 2.24D-11 3.88D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 2.66D-14 1.51D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 705 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.225 -8.497 213.832 4.490 12.101 173.857 394.467 -2.578 305.957 10.056 27.187 298.155 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT51204.600S Tue Oct 8 01:42:27 2024 -19.18039 -19.16495 -19.09089 -14.37967 -14.34025 -10.27795 -10.24475 -10.23579 -10.23093 -10.22618 -10.20371 -10.19260 -10.18387 -10.18354 -10.17942 -10.17912 -10.17766 -10.17632 -10.17586 -10.17422 -10.17213 -1.10894 -1.08588 -1.04391 -0.93091 -0.89769 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69422 -0.64843 -0.64300 -0.61697 -0.60508 -0.58922 -0.57819 -0.55451 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47691 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42974 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37544 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28203 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05720 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02768 0.03175 0.03487 0.03951 0.04320 0.04724 0.05317 0.05379 0.05712 0.05863 0.06557 0.06833 0.07166 0.07866 0.08305 0.08815 0.09089 0.09624 0.10100 0.10514 0.10800 0.11231 0.11794 0.12107 0.12517 0.12696 0.12795 0.13037 0.13481 0.13637 0.14203 0.14485 0.14703 0.14972 0.15303 0.15890 0.16017 0.16507 0.16668 0.16921 0.17366 0.17729 0.17894 0.18355 0.18702 0.18967 0.19311 0.19830 0.20118 0.20238 0.20406 0.20538 0.20692 0.20935 0.21463 0.21540 0.21799 0.22454 0.22642 0.22797 0.23080 0.23722 0.24255 0.24393 0.24554 0.24726 0.24814 0.25494 0.25774 0.26009 0.26466 0.26844 0.27011 0.27092 0.27365 0.27829 0.27998 0.28403 0.29000 0.29495 0.29989 0.30319 0.30844 0.31153 0.31525 0.31896 0.32396 0.32832 0.32962 0.33291 0.33977 0.34136 0.34601 0.35286 0.35541 0.35790 0.36450 0.37027 0.38405 0.38575 0.39342 0.39582 0.39747 0.40483 0.41105 0.41808 0.43133 0.43184 0.43612 0.45109 0.46012 0.46864 0.47315 0.48138 0.49034 0.49610 0.50484 0.50934 0.51915 0.52160 0.52592 0.53316 0.53643 0.54447 0.55024 0.55275 0.55461 0.56318 0.56860 0.57982 0.58140 0.58640 0.58966 0.60013 0.60162 0.60804 0.62467 0.63025 0.63230 0.63747 0.64863 0.65351 0.65908 0.66421 0.66735 0.67565 0.68479 0.68930 0.69133 0.70155 0.70597 0.70723 0.71129 0.71618 0.72043 0.72659 0.73140 0.73305 0.73877 0.74376 0.74571 0.75187 0.76244 0.76593 0.76766 0.77831 0.78275 0.79699 0.80175 0.80819 0.82107 0.82938 0.83355 0.83732 0.84524 0.85276 0.85796 0.86336 0.87012 0.88478 0.89124 0.89279 0.90139 0.91343 0.91887 0.92296 0.94494 0.94943 0.95386 0.96472 0.97201 0.97794 0.99513 1.00549 1.01430 1.01970 1.03187 1.04235 1.04402 1.05617 1.06191 1.06602 1.06899 1.08571 1.09474 1.10215 1.10998 1.11887 1.12192 1.12918 1.14318 1.15714 1.16747 1.17760 1.19187 1.20142 1.21759 1.23326 1.24690 1.25676 1.28659 1.29763 1.30817 1.31171 1.31748 1.34064 1.37262 1.38107 1.39208 1.40490 1.41361 1.42775 1.42922 1.43609 1.45404 1.47006 1.48591 1.49512 1.50786 1.51250 1.51921 1.52758 1.53973 1.54574 1.55347 1.56118 1.56353 1.56695 1.56908 1.57242 1.58050 1.58247 1.59250 1.59650 1.60417 1.61184 1.62027 1.64615 1.64894 1.65797 1.66209 1.66823 1.67495 1.68482 1.69767 1.71510 1.71900 1.72342 1.74208 1.74679 1.74889 1.75800 1.76801 1.77657 1.79525 1.79948 1.80776 1.81931 1.82810 1.83746 1.85028 1.86813 1.87096 1.88711 1.90457 1.91583 1.92806 1.93143 1.94127 1.94442 1.95306 1.95977 1.96647 1.97139 1.97588 1.98275 1.99877 2.00465 2.01160 2.01665 2.03430 2.04118 2.04378 2.06554 2.07304 2.08558 2.09647 2.10469 2.11256 2.12727 2.13757 2.14442 2.14914 2.18015 2.18758 2.22924 2.24797 2.25791 2.28230 2.30573 2.33263 2.34498 2.35304 2.37230 2.37688 2.40297 2.41044 2.41842 2.42248 2.42620 2.42974 2.45123 2.45200 2.47698 2.48557 2.48847 2.48894 2.52264 2.53410 2.56805 2.57038 2.58185 2.60212 2.62880 2.63863 2.65522 2.65692 2.66908 2.67788 2.70062 2.70342 2.70725 2.71798 2.72532 2.73216 2.73834 2.74960 2.75496 2.76122 2.77526 2.78070 2.79343 2.80486 2.81035 2.81554 2.81865 2.82310 2.83619 2.84703 2.85414 2.85692 2.87775 2.88928 2.90581 2.91695 2.93380 2.94148 2.94567 2.95517 2.97401 2.97813 2.99350 3.00429 3.01564 3.03626 3.06699 3.08151 3.10213 3.11931 3.12997 3.14002 3.15316 3.18518 3.19544 3.21793 3.24504 3.28687 3.30852 3.33758 3.35901 3.38219 3.39078 3.39774 3.43008 3.43741 3.45505 3.52398 3.54182 3.54845 3.55566 3.58449 3.60873 3.65584 3.65983 3.67115 3.71506 3.76162 3.77187 3.77855 3.81566 3.83533 3.89489 3.94917 3.98403 3.99863 4.01826 4.03541 4.03721 4.08914 4.10614 4.15072 4.16976 4.18362 4.20693 4.25233 4.32140 4.36385 4.69900 4.84942 4.85399 4.86823 4.98314 5.03819 5.16543 5.22602 5.30381 5.47814 5.49988 5.74175 5.85066 5.90151 23.61705 23.62985 23.87634 23.91174 23.92883 23.94328 23.95491 23.96088 23.98163 23.98420 24.07119 24.08002 24.09685 24.10671 24.19069 24.19993 35.55264 35.63722 49.91637 50.00213 50.06372 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 O O O N N 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 0.092980 0.159144 -0.242886 -0.109980 -0.355351 0.806641 -0.631492 -0.091702 0.738725 -0.137895 -0.470706 -0.214729 -0.193954 -0.859121 0.310320 -0.009799 -0.453276 -0.245561 -0.063603 -0.195789 -0.240978 0.134685 0.147678 0.125829 0.128698 0.174075 0.122032 0.129448 0.127941 0.272707 0.123942 0.159790 0.133095 0.173448 0.145689 0.151452 0.158504 -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 O O O N N C C C C C C C C C C C C C C C C 0.092980 0.159144 -0.242886 0.162728 -0.355351 0.806641 -0.631492 0.042982 0.738725 0.009784 -0.344878 -0.086031 -0.193954 -0.859121 0.484395 0.112233 -0.323828 -0.117621 0.060339 0.270544 0.214667 0.00000 5.68952305e-01 3.24698503e-01 6.53140865e-01 2.77224692e+02 -8.49709451e+00 2.13832330e+02 4.49021610e+00 1.21006622e+01 1.73856988e+02 -2.4698 -1.4971 0.0005 0.0006 0.0008 1.6591 19.3345 30.5579 44.5361 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3257 30.5557 44.5356 62.5520 67.5497 69.5538 84.6757 95.9409 121.1155 124.2238 152.0072 173.8077 178.1493 232.9621 246.4874 282.3400 305.8017 323.4833 360.2745 377.5175 415.5580 424.3462 428.7379 461.8538 495.0646 511.8652 533.6375 581.1825 595.1945 628.2481 635.4649 636.6845 705.3064 731.6939 746.1916 765.3068 785.4613 793.4166 805.0116 814.9792 845.4359 877.4269 892.5505 927.7822 934.1360 962.0628 983.3797 992.9933 997.7752 999.4406 1017.2280 1044.4377 1059.8801 1064.5145 1100.5274 1119.5786 1137.3417 1145.8508 1169.6001 1185.1860 1186.8163 1191.0255 1192.9153 1213.6287 1217.6826 1234.0412 1260.5905 1283.2608 1319.3657 1330.1389 1336.4560 1351.2888 1452.7855 1460.9359 1478.6414 1479.5833 1482.2654 1484.5456 1501.6218 1508.4125 1514.2564 1521.6973 1558.0797 1615.8377 1628.2834 1637.7995 1642.1329 1666.9995 1728.9802 3015.7674 3017.7473 3083.8004 3090.4670 3129.4002 3131.2670 3162.1847 3167.1716 3172.1580 3183.0788 3185.1129 3194.3646 3196.2048 3202.7906 3209.6521 3621.3086 4.3599 4.6014 4.3395 1.4900 2.0417 4.6431 3.5800 3.2372 3.5716 2.5814 6.0774 2.1326 2.7335 4.6290 4.4221 5.3208 5.5266 4.2087 5.7733 4.5844 6.6453 2.9881 7.6370 3.6907 3.5025 1.3085 3.1063 7.0847 5.6482 5.9052 6.1428 5.1453 2.0709 2.9584 4.1479 1.4987 2.4226 6.3471 4.2112 3.4211 1.2511 1.5833 5.5349 1.5352 4.4599 1.4372 1.3537 1.4642 3.3975 1.2895 6.0601 2.0734 3.2380 3.7053 1.5164 3.8942 2.0237 1.3131 1.2678 1.1575 1.6749 1.1281 1.2421 1.5995 2.3230 2.6528 4.0590 2.0483 3.4839 2.2038 4.9458 1.7784 1.1693 1.1453 1.3744 1.5190 1.0827 2.2737 1.0542 1.1038 2.4002 2.2965 1.8396 6.1905 5.7099 6.2786 5.9564 11.7738 9.9722 1.0313 1.0445 1.1075 1.0901 1.1047 1.1027 1.0857 1.0866 1.0898 1.0910 1.0937 1.0960 1.0936 1.0954 1.0939 1.0777 0.0010 0.0025 0.0051 0.0034 0.0055 0.0132 0.0151 0.0176 0.0309 0.0235 0.0827 0.0380 0.0511 0.1480 0.1583 0.2499 0.3045 0.2595 0.4415 0.3850 0.6761 0.3170 0.8271 0.4638 0.5058 0.2020 0.5212 1.4099 1.1789 1.3732 1.4615 1.2289 0.6070 0.9332 1.3608 0.5172 0.8806 2.3541 1.6079 1.3388 0.5269 0.7182 2.5979 0.7786 2.2930 0.7837 0.7713 0.8506 1.9928 0.7589 3.6946 1.3326 2.1431 2.4739 1.0821 2.8759 1.5423 1.0158 1.0219 0.9580 1.3899 0.9428 1.0414 1.3880 2.0294 2.3802 3.8003 1.9873 3.5731 2.2973 5.2047 1.9133 1.4540 1.4402 1.7705 1.9593 1.4016 2.9523 1.4005 1.4797 3.2427 3.1331 2.6312 9.5230 8.9194 9.9228 9.4634 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metominostrobin_E CONF8 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 16 16 16 14 14 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 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 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 2 2 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 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 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 579 A 558 A 558 884 579 75 75 1643.9714281400 37 37 37 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 -0.0354504936 0.000000 4.339574 0.000000 3.039119 4.595382 0.000000 3.712978 4.076992 2.274652 0.000000 3.767672 1.385621 3.450884 2.706288 0.000000 2.364310 2.740957 2.867825 3.733843 2.474421 0.000000 1.376931 3.881945 3.115265 4.213260 3.574314 1.399885 0.000000 3.642077 2.948254 3.855271 4.866598 3.152338 1.398400 2.408703 0.000000 2.748967 2.237856 2.386974 2.433858 1.282240 1.478677 2.483657 2.515288 0.000000 2.425131 4.884674 4.196629 5.572015 4.815211 2.430695 1.393620 2.790724 3.772020 0.000000 4.155363 4.173885 4.768082 6.078037 4.504554 2.423001 2.782270 1.390232 3.787243 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1.083433 2.155545 6.103972 5.721009 6.246732 7.182403 7.435103 8.238100 8.351029 8.149589 5.919835 2.479941 4.303737 0.000000 4.560983 5.998310 5.862182 7.420716 6.255988 3.879704 3.384769 3.393152 5.355927 2.142821 2.154469 1.084165 4.970271 6.145739 5.094820 5.810010 6.020753 6.641098 6.734262 8.472453 7.328134 4.293147 2.483218 2.485854 0.000000 2.650099 6.079883 2.470365 4.360645 5.248452 3.559148 2.798899 4.466909 3.985391 3.187426 4.720819 4.162636 2.142063 3.365530 1.082135 3.398426 2.168690 3.878574 3.413539 4.717920 7.412029 5.281590 3.246898 5.665688 4.828266 0.000000 2.573934 6.323568 5.260235 5.458882 5.868535 4.840207 3.711121 6.026253 5.112885 4.130292 6.298980 5.477865 2.138580 5.108515 3.398879 1.083225 3.872073 2.169269 3.410005 6.106098 7.357994 6.921728 3.695127 7.345493 6.060948 4.274082 0.000000 4.558676 8.488620 4.638276 6.253665 7.610843 5.999375 5.020151 6.886447 6.386578 5.064510 6.922286 6.078947 3.380425 5.567030 2.143266 3.873353 1.084233 3.396722 2.154019 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5.842760 2.917428 5.682077 6.734534 6.475717 7.407942 7.298530 1.095408 6.420608 6.403076 7.731776 8.377644 8.916225 5.223923 7.114031 6.684341 8.234692 2.718684 8.057620 0.000000 5.231148 5.970177 3.817837 2.083402 4.633620 5.760881 6.028471 6.936893 4.506518 7.349887 8.110030 8.284335 5.538539 3.312802 5.696655 6.106387 6.408407 6.769162 6.914238 1.090563 6.409940 7.062932 7.767139 9.022889 9.303574 5.563851 6.310294 6.827074 7.427938 2.380700 7.660872 1.781715 0.000000 4.380414 6.064101 2.569783 2.083120 4.709986 5.053032 5.113866 6.228221 4.109320 6.296588 7.229620 7.252876 4.425166 2.634446 4.240031 5.190873 4.887934 5.724328 5.596483 1.090199 6.853466 6.521689 6.637359 8.161968 8.202361 4.012595 5.670567 5.177389 6.533395 2.960686 6.331758 1.770043 1.778249 0.000000 5.633643 2.085547 5.970770 4.659473 2.585219 4.630378 5.568783 5.025739 3.776724 6.665713 6.214253 6.941148 6.950463 4.806282 7.838478 7.541730 9.137984 8.887300 9.611468 5.952722 1.093943 4.685317 7.476188 6.764839 7.923164 7.633325 7.095187 9.898074 9.483202 3.811321 10.666914 6.355925 6.057220 6.716521 0.000000 6.231666 2.085702 5.837957 4.828508 2.578815 4.637197 5.873613 4.674225 3.787261 6.915704 5.922632 6.931097 7.560299 4.801474 8.198458 8.406605 9.551490 9.730692 10.249926 6.065356 1.093770 3.989429 7.872313 6.283699 7.909786 7.760238 8.148761 10.165437 10.463447 4.117684 11.311703 6.177152 6.371512 6.883683 1.790396 0.000000 6.165943 2.012677 6.579448 5.797391 3.210710 4.641703 5.708419 4.530203 4.241662 6.538051 5.532069 6.458187 7.550885 5.571236 8.379357 8.255021 9.743022 9.639258 10.314171 7.175813 1.089909 4.008557 7.445574 5.832432 7.332513 8.069792 7.841066 10.463299 10.289029 5.115140 11.395076 7.480669 7.474089 7.860531 1.787849 1.789609 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7534,-.2412,.7985;3.5832,-.1745,.9457;.1081,1.3047,-1.6722;1.0803,2.8064,-.2673;2.8299,.8527,.4005;1.2429,-.9239,-.2686;-.0632,-1.229,.1323;2.0266,-1.9332,-.8366;1.7327,.4652,-.1381;-.5912,-2.5048,-.0565;1.5079,-3.2081,-1.0322;.1968,-3.4889,-.6447;-2.1165,-.1006,.5814;.8926,1.5635,-.7694;-2.6323,.0009,-.7094;-2.9368,.0049,1.6998;-4.0016,.1965,-.8709;-4.3048,.209,1.5232;-4.8414,.2998,.2395;.4216,3.9665,-.8433;4.7611,.3641,1.5492;3.0401,-1.7018,-1.1372;-1.605,-2.7147,.2602;2.12,-3.9782,-1.4862;-.2129,-4.482,-.791;-1.9575,-.0451,-1.5541;-2.4954,-.0733,2.686;-4.4115,.2812,-1.8711;-4.9499,.2913,2.3906;1.8243,2.9255,.4037;-5.9055,.455,.1044;.9218,4.309,-1.7556;.4172,4.7754,-.1118;-.606,3.7052,-1.0967;4.5029,1.0498,2.3616;5.3762,.8819,.8077;5.2993,-.4962,1.9468; 0.4321690 0.2348198 0.1809799 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.87D-07 NBFU= 557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936486935 -954.750936486927 0.000000000009 -954.750936487 2 9.508477900626e+02 -5.514949944513e+03 1.965415240317e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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. PT765.300S Tue Oct 8 01:45:22 2024 -19.18039 -19.16495 -19.09089 -14.37967 -14.34025 -10.27795 -10.24475 -10.23579 -10.23093 -10.22618 -10.20371 -10.19260 -10.18387 -10.18354 -10.17942 -10.17912 -10.17766 -10.17632 -10.17586 -10.17422 -10.17213 -1.10894 -1.08588 -1.04391 -0.93091 -0.89769 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69422 -0.64843 -0.64300 -0.61697 -0.60508 -0.58922 -0.57819 -0.55451 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47691 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42974 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37544 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28203 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05720 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02768 0.03175 0.03487 0.03951 0.04320 0.04724 0.05317 0.05379 0.05712 0.05863 0.06557 0.06833 0.07166 0.07866 0.08305 0.08815 0.09089 0.09624 0.10100 0.10514 0.10800 0.11231 0.11794 0.12107 0.12517 0.12696 0.12795 0.13037 0.13481 0.13637 0.14203 0.14485 0.14703 0.14972 0.15303 0.15890 0.16017 0.16507 0.16668 0.16921 0.17366 0.17729 0.17894 0.18355 0.18702 0.18967 0.19311 0.19830 0.20118 0.20238 0.20406 0.20538 0.20692 0.20935 0.21463 0.21540 0.21799 0.22454 0.22642 0.22797 0.23080 0.23722 0.24255 0.24393 0.24554 0.24726 0.24814 0.25494 0.25774 0.26009 0.26466 0.26844 0.27011 0.27092 0.27365 0.27829 0.27998 0.28403 0.29000 0.29495 0.29989 0.30319 0.30844 0.31153 0.31525 0.31896 0.32396 0.32832 0.32962 0.33291 0.33977 0.34136 0.34601 0.35286 0.35541 0.35790 0.36450 0.37027 0.38405 0.38575 0.39342 0.39582 0.39747 0.40483 0.41105 0.41808 0.43133 0.43184 0.43612 0.45109 0.46012 0.46864 0.47315 0.48138 0.49034 0.49610 0.50484 0.50934 0.51915 0.52160 0.52592 0.53316 0.53643 0.54447 0.55024 0.55275 0.55461 0.56318 0.56860 0.57982 0.58140 0.58640 0.58966 0.60013 0.60162 0.60804 0.62467 0.63025 0.63230 0.63747 0.64863 0.65351 0.65908 0.66421 0.66735 0.67565 0.68479 0.68930 0.69133 0.70155 0.70597 0.70723 0.71129 0.71618 0.72043 0.72659 0.73140 0.73305 0.73877 0.74376 0.74571 0.75187 0.76244 0.76593 0.76766 0.77831 0.78275 0.79699 0.80175 0.80819 0.82107 0.82938 0.83355 0.83732 0.84524 0.85276 0.85796 0.86336 0.87012 0.88478 0.89124 0.89279 0.90139 0.91343 0.91887 0.92296 0.94494 0.94943 0.95386 0.96472 0.97201 0.97794 0.99513 1.00549 1.01430 1.01970 1.03187 1.04235 1.04402 1.05617 1.06191 1.06602 1.06899 1.08571 1.09474 1.10215 1.10998 1.11887 1.12192 1.12918 1.14318 1.15714 1.16747 1.17760 1.19187 1.20142 1.21759 1.23326 1.24690 1.25676 1.28659 1.29763 1.30817 1.31171 1.31748 1.34064 1.37262 1.38107 1.39208 1.40490 1.41361 1.42775 1.42922 1.43609 1.45404 1.47006 1.48591 1.49512 1.50786 1.51250 1.51921 1.52758 1.53973 1.54574 1.55347 1.56118 1.56353 1.56695 1.56908 1.57242 1.58050 1.58247 1.59250 1.59650 1.60417 1.61184 1.62027 1.64615 1.64894 1.65797 1.66209 1.66823 1.67495 1.68482 1.69767 1.71510 1.71900 1.72342 1.74208 1.74679 1.74889 1.75800 1.76801 1.77657 1.79525 1.79948 1.80776 1.81931 1.82810 1.83746 1.85028 1.86813 1.87096 1.88711 1.90457 1.91583 1.92806 1.93143 1.94127 1.94442 1.95306 1.95977 1.96647 1.97139 1.97588 1.98275 1.99877 2.00465 2.01160 2.01665 2.03430 2.04118 2.04378 2.06554 2.07304 2.08558 2.09647 2.10469 2.11256 2.12727 2.13757 2.14442 2.14914 2.18015 2.18758 2.22924 2.24797 2.25791 2.28230 2.30573 2.33263 2.34498 2.35304 2.37230 2.37688 2.40297 2.41044 2.41842 2.42248 2.42620 2.42974 2.45123 2.45200 2.47698 2.48557 2.48847 2.48894 2.52264 2.53410 2.56805 2.57038 2.58185 2.60212 2.62880 2.63863 2.65522 2.65692 2.66908 2.67788 2.70062 2.70342 2.70725 2.71798 2.72532 2.73216 2.73834 2.74960 2.75496 2.76122 2.77526 2.78070 2.79343 2.80486 2.81035 2.81554 2.81865 2.82310 2.83619 2.84703 2.85414 2.85692 2.87775 2.88928 2.90581 2.91695 2.93380 2.94148 2.94567 2.95517 2.97401 2.97813 2.99350 3.00429 3.01564 3.03626 3.06699 3.08151 3.10213 3.11931 3.12997 3.14002 3.15316 3.18518 3.19544 3.21793 3.24504 3.28687 3.30852 3.33758 3.35901 3.38219 3.39078 3.39774 3.43008 3.43741 3.45505 3.52398 3.54182 3.54845 3.55566 3.58449 3.60873 3.65584 3.65983 3.67115 3.71506 3.76162 3.77187 3.77855 3.81566 3.83533 3.89489 3.94917 3.98403 3.99863 4.01826 4.03541 4.03721 4.08914 4.10614 4.15072 4.16976 4.18362 4.20693 4.25233 4.32140 4.36385 4.69900 4.84942 4.85399 4.86823 4.98314 5.03819 5.16543 5.22602 5.30381 5.47814 5.49988 5.74175 5.85066 5.90151 23.61705 23.62985 23.87634 23.91174 23.92883 23.94328 23.95491 23.96088 23.98163 23.98420 24.07119 24.08002 24.09685 24.10671 24.19069 24.19993 35.55264 35.63722 49.91637 50.00213 50.06372 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 O O O N N 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 0.092980 0.159144 -0.242886 -0.109980 -0.355351 0.806641 -0.631492 -0.091702 0.738725 -0.137895 -0.470706 -0.214729 -0.193954 -0.859121 0.310320 -0.009799 -0.453276 -0.245561 -0.063603 -0.195789 -0.240978 0.134685 0.147678 0.125829 0.128698 0.174075 0.122032 0.129448 0.127941 0.272707 0.123942 0.159790 0.133095 0.173448 0.145689 0.151452 0.158504 -0.00000 1.4461 0.8253 1.6601 2.3513 -104.0239 -110.1532 -123.6889 3.0257 2.0102 4.2347 8.5981 2.4688 -11.0669 3.0257 2.0102 4.2347 58.5065 35.9189 24.6780 28.5565 13.7101 21.1865 5.7536 6.6508 -11.6093 9.6424 -4570.3504 -2309.4417 -839.2692 -35.1692 124.5095 56.1746 25.0490 24.8050 -7.1765 -1332.4238 -894.0406 -587.1285 19.8949 -2.5221 2.7857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction metominostrobin_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7509365 RMSD=3.473e-10 Dipole=-0.1882453,-0.1676374,0.8900507 Quadrupole=1.3831859,-6.5647125,5.1815266,-0.5835061,0.272688,6.0687089 PG=C01 [X(C16H16N2O3)] 0 -0.3906312197 -1.0399537771 -0.24177865 0 1.511863577 0.4782056311 3.350936883 0 -0.635664247 1.9838766432 -0.4224723432 0 -1.8358355262 1.898781868 1.507913852 0 0.442800849 1.1109588967 2.7372001444 0 1.3939883616 0.2479161367 0.6222158612 0 0.9421404885 -0.6996550293 -0.3038618236 0 2.7616246922 0.5335869875 0.6812490759 0 0.4098896275 0.9615165332 1.4641234266 0 1.8285391838 -1.3283930446 -1.1763088067 0 3.6533366648 -0.0858209341 -0.1870408141 0 3.182213193 -1.0132193417 -1.1175717552 0 -1.0792748922 -1.305025832 -1.4167722445 0 -0.7360215152 1.6642441174 0.7545181267 0 -1.0553279524 -0.4071828918 -2.4824370751 0 -1.8477064606 -2.4636132542 -1.4625601466 0 -1.8082444538 -0.6941389506 -3.6182088505 0 -2.6031401642 -2.7340157892 -2.6029413757 0 -2.5815626069 -1.8545174493 -3.6846135728 0 -2.9653174919 2.6524294459 0.9904843902 0 1.436682051 0.6744188999 4.764381719 0 3.1139707144 1.2580119947 1.4038883286 0 1.4535052025 -2.056021497 -1.8849124288 0 4.7088751523 0.1541407589 -0.141380971 0 3.8726264724 -1.5026917054 -1.7951845407 0 -0.477958135 0.5037773889 -2.3940548485 0 -1.8436357605 -3.1323293832 -0.6103987039 0 -1.7994338755 0.0005706565 -4.4505917783 0 -3.2036498287 -3.6356892826 -2.6455978021 0 -1.7742669514 1.6872668752 2.4925041279 0 -3.166840592 -2.0683385568 -4.5714550571 0 -2.7787291043 3.7316808846 1.0083649008 0 -3.8483033909 2.431335353 1.5911341348 0 -3.1497316678 2.3564647502 -0.0424387598 0 0.5191219757 0.237462292 5.1691819483 0 1.4819652209 1.7387466566 5.012350395 0 2.3051931374 0.1578352431 5.1727102021 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3906,-1.04,-.2418;1.5119,.4782,3.3509;-.6357,1.9839,-.4225;-1.8358,1.8988,1.5079;.4428,1.111,2.7372;1.394,.2479,.6222;.9421,-.6997,-.3039;2.7616,.5336,.6812;.4099,.9615,1.4641;1.8285,-1.3284,-1.1763;3.6533,-.0858,-.187;3.1822,-1.0132,-1.1176;-1.0793,-1.305,-1.4168;-.736,1.6642,.7545;-1.0553,-.4072,-2.4824;-1.8477,-2.4636,-1.4626;-1.8082,-.6941,-3.6182;-2.6031,-2.734,-2.6029;-2.5816,-1.8545,-3.6846;-2.9653,2.6524,.9905;1.4367,.6744,4.7644;3.114,1.258,1.4039;1.4535,-2.056,-1.8849;4.7089,.1541,-.1414;3.8726,-1.5027,-1.7952;-.478,.5038,-2.3941;-1.8436,-3.1323,-.6104;-1.7994,.0006,-4.4506;-3.2037,-3.6357,-2.6456;-1.7743,1.6873,2.4925;-3.1668,-2.0683,-4.5715;-2.7787,3.7317,1.0084;-3.8483,2.4313,1.5911;-3.1497,2.3565,-.0424;.5191,.2375,5.1692;1.482,1.7387,5.0123;2.3052,.1578,5.1727; 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 metominostrobin_E CONF8 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 16 16 16 14 14 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 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 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 2 2 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 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 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 579 A 558 A 558 884 579 75 75 1643.9714281400 37 37 37 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 -0.0354504936 0.000000 4.339574 0.000000 3.039119 4.595382 0.000000 3.712978 4.076992 2.274652 0.000000 3.767672 1.385621 3.450884 2.706288 0.000000 2.364310 2.740957 2.867825 3.733843 2.474421 0.000000 1.376931 3.881945 3.115265 4.213260 3.574314 1.399885 0.000000 3.642077 2.948254 3.855271 4.866598 3.152338 1.398400 2.408703 0.000000 2.748967 2.237856 2.386974 2.433858 1.282240 1.478677 2.483657 2.515288 0.000000 2.425131 4.884674 4.196629 5.572015 4.815211 2.430695 1.393620 2.790724 3.772020 0.000000 4.155363 4.173885 4.768082 6.078037 4.504554 2.423001 2.782270 1.390232 3.787243 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7.923164 7.633325 7.095187 9.898074 9.483202 3.811321 10.666914 6.355925 6.057220 6.716521 0.000000 6.231666 2.085702 5.837957 4.828508 2.578815 4.637197 5.873613 4.674225 3.787261 6.915704 5.922632 6.931097 7.560299 4.801474 8.198458 8.406605 9.551490 9.730692 10.249926 6.065356 1.093770 3.989429 7.872313 6.283699 7.909786 7.760238 8.148761 10.165437 10.463447 4.117684 11.311703 6.177152 6.371512 6.883683 1.790396 0.000000 6.165943 2.012677 6.579448 5.797391 3.210710 4.641703 5.708419 4.530203 4.241662 6.538051 5.532069 6.458187 7.550885 5.571236 8.379357 8.255021 9.743022 9.639258 10.314171 7.175813 1.089909 4.008557 7.445574 5.832432 7.332513 8.069792 7.841066 10.463299 10.289029 5.115140 11.395076 7.480669 7.474089 7.860531 1.787849 1.789609 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7534,-.2412,.7985;3.5832,-.1745,.9457;.1081,1.3047,-1.6722;1.0803,2.8064,-.2673;2.8299,.8527,.4005;1.2429,-.9239,-.2686;-.0632,-1.229,.1323;2.0266,-1.9332,-.8366;1.7327,.4652,-.1381;-.5912,-2.5048,-.0565;1.5079,-3.2081,-1.0322;.1968,-3.4889,-.6447;-2.1165,-.1006,.5814;.8926,1.5635,-.7694;-2.6323,.0009,-.7094;-2.9368,.0049,1.6998;-4.0016,.1965,-.8709;-4.3048,.209,1.5232;-4.8414,.2998,.2395;.4216,3.9665,-.8433;4.7611,.3641,1.5492;3.0401,-1.7018,-1.1372;-1.605,-2.7147,.2602;2.12,-3.9782,-1.4862;-.2129,-4.482,-.791;-1.9575,-.0451,-1.5541;-2.4954,-.0733,2.686;-4.4115,.2812,-1.8711;-4.9499,.2913,2.3906;1.8243,2.9255,.4037;-5.9055,.455,.1044;.9218,4.309,-1.7556;.4172,4.7754,-.1118;-.606,3.7052,-1.0967;4.5029,1.0498,2.3616;5.3762,.8819,.8077;5.2993,-.4962,1.9468; 0.4321690 0.2348198 0.1809799 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= 558 RedAO= T EigKep= 1.27D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.87D-07 NBFU= 557 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 578 578 578 578 578 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.750936486940 -954.750936487 1 9.508477899995e+02 -5.514949944454e+03 1.965415240321e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414896100 LenY= 1414560280 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 4.0136 308.91 0.1103 0.000 75 76 0.69001 -954.603439630 2 Singlet-A 4.4476 278.76 0.0166 0.000 70 76 0.44018 71 76 0.33055 72 76 -0.26895 73 76 0.16454 74 76 0.22866 3 Singlet-A 4.6473 266.79 0.0585 0.000 70 76 -0.15771 72 76 0.17518 74 76 0.62662 75 77 -0.14611 4 Singlet-A 4.7786 259.46 0.0075 0.000 70 76 -0.20190 71 76 -0.11915 72 76 -0.10199 73 76 0.61289 75 77 -0.17498 5 Singlet-A 4.8426 256.03 0.0448 0.000 70 76 -0.21519 71 76 0.51264 72 76 0.31284 73 76 0.15309 75 77 0.18278 6 Singlet-A 4.9047 252.79 0.0405 0.000 70 76 -0.17611 71 76 -0.10853 72 76 -0.25021 74 76 0.14616 75 77 0.55388 75 78 0.13067 7 Singlet-A 5.0021 247.86 0.0138 0.000 70 76 0.32903 71 76 -0.27739 72 76 0.38953 73 76 0.21846 75 77 0.21370 75 79 -0.19037 8 Singlet-A 5.1395 241.24 0.0426 0.000 70 76 0.13077 72 76 0.22337 72 78 -0.12663 73 77 0.10610 75 78 0.37283 75 79 0.43653 75 80 -0.10063 9 Singlet-A 5.1817 239.27 0.1122 0.000 74 77 0.14556 75 77 -0.10525 75 78 0.53916 75 79 -0.36832 10 Singlet-A 5.3026 233.82 0.0049 0.000 68 76 0.62084 69 76 -0.21228 74 77 0.11844 PT20588.900S Tue Oct 8 03:14:18 2024 -19.18039 -19.16495 -19.09089 -14.37967 -14.34025 -10.27795 -10.24475 -10.23579 -10.23093 -10.22618 -10.20371 -10.19260 -10.18387 -10.18354 -10.17942 -10.17912 -10.17766 -10.17632 -10.17586 -10.17422 -10.17213 -1.10894 -1.08588 -1.04391 -0.93091 -0.89769 -0.86703 -0.85403 -0.77572 -0.76284 -0.75269 -0.73472 -0.72914 -0.69422 -0.64843 -0.64300 -0.61697 -0.60508 -0.58922 -0.57819 -0.55451 -0.53530 -0.52936 -0.50172 -0.49198 -0.47924 -0.47691 -0.47485 -0.47061 -0.45589 -0.45350 -0.44561 -0.43894 -0.42974 -0.41974 -0.41137 -0.40585 -0.40228 -0.39745 -0.39458 -0.37544 -0.37307 -0.37080 -0.36717 -0.36052 -0.34845 -0.33017 -0.30007 -0.28203 -0.26669 -0.26216 -0.26010 -0.25590 -0.24919 -0.22860 -0.05720 -0.02117 -0.01504 -0.01179 -0.00419 -0.00082 0.00720 0.00977 0.01567 0.02525 0.02768 0.03175 0.03487 0.03951 0.04320 0.04724 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1.62027 1.64615 1.64894 1.65797 1.66209 1.66823 1.67495 1.68482 1.69767 1.71510 1.71900 1.72342 1.74208 1.74679 1.74889 1.75800 1.76801 1.77657 1.79525 1.79948 1.80776 1.81931 1.82810 1.83746 1.85028 1.86813 1.87096 1.88711 1.90457 1.91583 1.92806 1.93143 1.94127 1.94442 1.95306 1.95977 1.96647 1.97139 1.97588 1.98275 1.99877 2.00465 2.01160 2.01665 2.03430 2.04118 2.04378 2.06554 2.07304 2.08558 2.09647 2.10469 2.11256 2.12727 2.13757 2.14442 2.14914 2.18015 2.18758 2.22924 2.24797 2.25791 2.28230 2.30573 2.33263 2.34498 2.35304 2.37230 2.37688 2.40297 2.41044 2.41842 2.42248 2.42620 2.42974 2.45123 2.45200 2.47698 2.48557 2.48847 2.48894 2.52264 2.53410 2.56805 2.57038 2.58185 2.60212 2.62880 2.63863 2.65522 2.65692 2.66908 2.67788 2.70062 2.70342 2.70725 2.71798 2.72532 2.73216 2.73834 2.74960 2.75496 2.76122 2.77526 2.78070 2.79343 2.80486 2.81035 2.81554 2.81865 2.82310 2.83619 2.84703 2.85414 2.85692 2.87775 2.88928 2.90581 2.91695 2.93380 2.94148 2.94567 2.95517 2.97401 2.97813 2.99350 3.00429 3.01564 3.03626 3.06699 3.08151 3.10213 3.11931 3.12997 3.14002 3.15316 3.18518 3.19544 3.21793 3.24504 3.28687 3.30852 3.33758 3.35901 3.38219 3.39078 3.39774 3.43008 3.43741 3.45505 3.52398 3.54182 3.54845 3.55566 3.58449 3.60873 3.65584 3.65983 3.67115 3.71506 3.76162 3.77187 3.77855 3.81566 3.83533 3.89489 3.94917 3.98403 3.99863 4.01826 4.03541 4.03721 4.08914 4.10614 4.15072 4.16976 4.18362 4.20693 4.25233 4.32140 4.36385 4.69900 4.84942 4.85399 4.86823 4.98314 5.03819 5.16543 5.22602 5.30381 5.47814 5.49988 5.74175 5.85066 5.90151 23.61705 23.62985 23.87634 23.91174 23.92883 23.94328 23.95491 23.96088 23.98163 23.98420 24.07119 24.08002 24.09685 24.10671 24.19069 24.19993 35.55264 35.63722 49.91637 50.00213 50.06372 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 O O O N N 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 0.092980 0.159144 -0.242886 -0.109980 -0.355351 0.806641 -0.631492 -0.091702 0.738725 -0.137895 -0.470706 -0.214729 -0.193954 -0.859121 0.310320 -0.009799 -0.453276 -0.245561 -0.063603 -0.195789 -0.240978 0.134685 0.147678 0.125829 0.128698 0.174075 0.122032 0.129448 0.127941 0.272707 0.123942 0.159790 0.133095 0.173448 0.145689 0.151452 0.158504 0.00000 1.4461 0.8253 1.6601 2.3513 -104.0239 -110.1532 -123.6889 3.0257 2.0102 4.2347 8.5981 2.4688 -11.0669 3.0257 2.0102 4.2347 58.5065 35.9189 24.6780 28.5565 13.7101 21.1865 5.7536 6.6508 -11.6093 9.6424 -4570.3504 -2309.4417 -839.2692 -35.1692 124.5095 56.1745 25.0490 24.8050 -7.1765 -1332.4238 -894.0406 -587.1285 19.8949 -2.5221 2.7857 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum metominostrobin_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7509365 RMSD=8.334e-09 PG=C01 [X(C16H16N2O3)] 0 -0.3906312197 -1.0399537771 -0.24177865 0 1.511863577 0.4782056311 3.350936883 0 -0.635664247 1.9838766432 -0.4224723432 0 -1.8358355262 1.898781868 1.507913852 0 0.442800849 1.1109588967 2.7372001444 0 1.3939883616 0.2479161367 0.6222158612 0 0.9421404885 -0.6996550293 -0.3038618236 0 2.7616246922 0.5335869875 0.6812490759 0 0.4098896275 0.9615165332 1.4641234266 0 1.8285391838 -1.3283930446 -1.1763088067 0 3.6533366648 -0.0858209341 -0.1870408141 0 3.182213193 -1.0132193417 -1.1175717552 0 -1.0792748922 -1.305025832 -1.4167722445 0 -0.7360215152 1.6642441174 0.7545181267 0 -1.0553279524 -0.4071828918 -2.4824370751 0 -1.8477064606 -2.4636132542 -1.4625601466 0 -1.8082444538 -0.6941389506 -3.6182088505 0 -2.6031401642 -2.7340157892 -2.6029413757 0 -2.5815626069 -1.8545174493 -3.6846135728 0 -2.9653174919 2.6524294459 0.9904843902 0 1.436682051 0.6744188999 4.764381719 0 3.1139707144 1.2580119947 1.4038883286 0 1.4535052025 -2.056021497 -1.8849124288 0 4.7088751523 0.1541407589 -0.141380971 0 3.8726264724 -1.5026917054 -1.7951845407 0 -0.477958135 0.5037773889 -2.3940548485 0 -1.8436357605 -3.1323293832 -0.6103987039 0 -1.7994338755 0.0005706565 -4.4505917783 0 -3.2036498287 -3.6356892826 -2.6455978021 0 -1.7742669514 1.6872668752 2.4925041279 0 -3.166840592 -2.0683385568 -4.5714550571 0 -2.7787291043 3.7316808846 1.0083649008 0 -3.8483033909 2.431335353 1.5911341348 0 -3.1497316678 2.3564647502 -0.0424387598 0 0.5191219757 0.237462292 5.1691819483 0 1.4819652209 1.7387466566 5.012350395 0 2.3051931374 0.1578352431 5.1727102021 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3906,-1.04,-.2418;1.5119,.4782,3.3509;-.6357,1.9839,-.4225;-1.8358,1.8988,1.5079;.4428,1.111,2.7372;1.394,.2479,.6222;.9421,-.6997,-.3039;2.7616,.5336,.6812;.4099,.9615,1.4641;1.8285,-1.3284,-1.1763;3.6533,-.0858,-.187;3.1822,-1.0132,-1.1176;-1.0793,-1.305,-1.4168;-.736,1.6642,.7545;-1.0553,-.4072,-2.4824;-1.8477,-2.4636,-1.4626;-1.8082,-.6941,-3.6182;-2.6031,-2.734,-2.6029;-2.5816,-1.8545,-3.6846;-2.9653,2.6524,.9905;1.4367,.6744,4.7644;3.114,1.258,1.4039;1.4535,-2.056,-1.8849;4.7089,.1541,-.1414;3.8726,-1.5027,-1.7952;-.478,.5038,-2.3941;-1.8436,-3.1323,-.6104;-1.7994,.0006,-4.4506;-3.2037,-3.6357,-2.6456;-1.7743,1.6873,2.4925;-3.1668,-2.0683,-4.5715;-2.7787,3.7317,1.0084;-3.8483,2.4313,1.5911;-3.1497,2.3565,-.0424;.5191,.2375,5.1692;1.482,1.7387,5.0123;2.3052,.1578,5.1727; 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 metominostrobin_E CONF8 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 16 16 16 14 14 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 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 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 2 2 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 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 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 1089 A 963 A 963 1394 1089 75 75 1643.9714281400 37 37 37 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 -0.0354504936 0.000000 4.339574 0.000000 3.039119 4.595382 0.000000 3.712978 4.076992 2.274652 0.000000 3.767672 1.385621 3.450884 2.706288 0.000000 2.364310 2.740957 2.867825 3.733843 2.474421 0.000000 1.376931 3.881945 3.115265 4.213260 3.574314 1.399885 0.000000 3.642077 2.948254 3.855271 4.866598 3.152338 1.398400 2.408703 0.000000 2.748967 2.237856 2.386974 2.433858 1.282240 1.478677 2.483657 2.515288 0.000000 2.425131 4.884674 4.196629 5.572015 4.815211 2.430695 1.393620 2.790724 3.772020 0.000000 4.155363 4.173885 4.768082 6.078037 4.504554 2.423001 2.782270 1.390232 3.787243 2.419199 0.000000 3.678715 4.998198 4.903258 6.368182 5.184186 2.795545 2.403824 2.409411 4.272062 1.391121 1.395677 0.000000 1.387481 5.711827 3.464434 4.403471 5.040752 3.561760 2.385616 4.747073 3.956562 2.917833 5.039475 4.281933 0.000000 2.902514 3.633327 1.223741 1.353589 2.372082 2.561334 3.086165 3.676586 1.520026 4.388729 4.818270 5.101578 3.694440 0.000000 2.421316 6.434488 3.183824 4.674352 5.638595 4.008388 2.970120 5.046096 4.426685 3.297164 5.248204 4.492983 1.393677 3.856248 0.000000 2.374907 6.565879 4.725568 5.277722 5.971765 4.712459 3.498196 5.901276 5.039219 3.858166 6.127179 5.246213 1.391010 4.815650 2.428357 0.000000 3.678246 7.808105 4.331217 5.744661 6.979743 5.396570 4.306918 6.393462 5.787177 4.426212 6.478567 5.591034 2.398104 5.082556 1.392553 2.789161 0.000000 3.652414 7.918351 5.557330 6.241050 7.251117 5.938905 4.689713 7.088289 6.267083 4.863213 7.210618 6.215929 2.402327 5.839808 2.797212 1.394370 2.413239 0.000000 4.161347 8.467391 5.400125 6.450248 7.692887 6.226878 5.017935 7.301606 6.586982 5.100725 7.364460 6.365422 2.775232 5.957650 2.422684 2.418070 1.396033 1.394273 0.000000 4.667031 5.508551 2.805476 1.453082 4.128246 4.992079 5.308487 6.114163 3.804674 6.597197 7.258868 7.461435 5.001349 2.449888 5.007042 5.782765 5.811918 6.485189 6.505104 0.000000 5.598195 1.428978 5.736964 4.776298 2.299529 4.164284 5.274442 4.295030 3.468203 6.281450 5.477966 6.363362 6.960956 4.666841 7.739274 7.707740 9.092322 9.067251 9.691611 6.126371 0.000000 4.502344 2.639288 4.233466 4.992193 2.989062 2.142346 3.386107 1.082195 2.720954 3.872886 2.151246 3.394247 5.666445 3.925449 5.937967 6.832661 7.297983 8.042159 8.247411 6.250844 3.800894 0.000000 2.670790 5.817201 4.777461 6.162102 5.693436 3.405490 2.144981 3.873298 4.627171 1.082688 3.406423 2.159787 2.682932 5.059743 3.061037 3.352985 3.936756 4.175118 4.422816 7.068480 7.188094 4.955419 0.000000 5.238407 4.745754 5.656063 6.971168 5.234608 3.402991 3.865703 2.147669 4.659482 3.400782 1.083433 2.155545 6.103972 5.721009 6.246732 7.182403 7.435103 8.238100 8.351029 8.149589 5.919835 2.479941 4.303737 0.000000 4.560983 5.998310 5.862182 7.420716 6.255988 3.879704 3.384769 3.393152 5.355927 2.142821 2.154469 1.084165 4.970271 6.145739 5.094820 5.810010 6.020753 6.641098 6.734262 8.472453 7.328134 4.293147 2.483218 2.485854 0.000000 2.650099 6.079883 2.470365 4.360645 5.248452 3.559148 2.798899 4.466909 3.985391 3.187426 4.720819 4.162636 2.142063 3.365530 1.082135 3.398426 2.168690 3.878574 3.413539 4.717920 7.412029 5.281590 3.246898 5.665688 4.828266 0.000000 2.573934 6.323568 5.260235 5.458882 5.868535 4.840207 3.711121 6.026253 5.112885 4.130292 6.298980 5.477865 2.138580 5.108515 3.398879 1.083225 3.872073 2.169269 3.410005 6.106098 7.357994 6.921728 3.695127 7.345493 6.060948 4.274082 0.000000 4.558676 8.488620 4.638276 6.253665 7.610843 5.999375 5.020151 6.886447 6.386578 5.064510 6.922286 6.078947 3.380425 5.567030 2.143266 3.873353 1.084233 3.396722 2.154019 6.164167 9.789906 7.745814 4.625353 7.807110 6.440749 2.495768 4.956218 0.000000 4.519874 8.667100 6.566305 7.053577 8.049956 6.848304 5.593890 8.002204 7.147152 5.727596 8.103353 7.070464 3.384520 6.763082 3.881387 2.147539 3.397918 1.084180 2.153862 7.267622 9.747692 8.958738 4.976252 9.123703 7.439527 4.962646 2.499009 4.295604 0.000000 4.102253 3.605189 3.143482 1.008934 2.303779 3.950639 4.571206 5.018559 2.520877 5.961091 6.307351 6.700147 4.971848 2.024618 5.445515 5.733911 6.558434 6.796936 7.166083 2.146207 4.061709 5.026352 6.602461 7.163725 7.774800 5.192256 5.732480 7.145079 7.535057 0.000000 5.245094 9.546699 6.327824 7.380267 8.749508 7.289747 6.080244 8.337123 7.642070 6.085093 8.346753 7.304319 3.859093 6.943129 3.403222 3.400233 2.154736 2.153121 1.083862 7.298043 10.764432 9.285361 5.344648 9.305475 7.588263 4.311257 4.309630 2.482900 2.483318 8.120551 0.000000 5.480362 5.872132 3.113654 2.120876 4.498368 5.449523 5.933258 6.405492 4.248390 7.183597 7.574549 7.909900 5.842760 2.917428 5.682077 6.734534 6.475717 7.407942 7.298530 1.095408 6.420608 6.403076 7.731776 8.377644 8.916225 5.223923 7.114031 6.684341 8.234692 2.718684 8.057620 0.000000 5.231148 5.970177 3.817837 2.083402 4.633620 5.760881 6.028471 6.936893 4.506518 7.349887 8.110030 8.284335 5.538539 3.312802 5.696655 6.106387 6.408407 6.769162 6.914238 1.090563 6.409940 7.062932 7.767139 9.022889 9.303574 5.563851 6.310294 6.827074 7.427938 2.380700 7.660872 1.781715 0.000000 4.380414 6.064101 2.569783 2.083120 4.709986 5.053032 5.113866 6.228221 4.109320 6.296588 7.229620 7.252876 4.425166 2.634446 4.240031 5.190873 4.887934 5.724328 5.596483 1.090199 6.853466 6.521689 6.637359 8.161968 8.202361 4.012595 5.670567 5.177389 6.533395 2.960686 6.331758 1.770043 1.778249 0.000000 5.633643 2.085547 5.970770 4.659473 2.585219 4.630378 5.568783 5.025739 3.776724 6.665713 6.214253 6.941148 6.950463 4.806282 7.838478 7.541730 9.137984 8.887300 9.611468 5.952722 1.093943 4.685317 7.476188 6.764839 7.923164 7.633325 7.095187 9.898074 9.483202 3.811321 10.666914 6.355925 6.057220 6.716521 0.000000 6.231666 2.085702 5.837957 4.828508 2.578815 4.637197 5.873613 4.674225 3.787261 6.915704 5.922632 6.931097 7.560299 4.801474 8.198458 8.406605 9.551490 9.730692 10.249926 6.065356 1.093770 3.989429 7.872313 6.283699 7.909786 7.760238 8.148761 10.165437 10.463447 4.117684 11.311703 6.177152 6.371512 6.883683 1.790396 0.000000 6.165943 2.012677 6.579448 5.797391 3.210710 4.641703 5.708419 4.530203 4.241662 6.538051 5.532069 6.458187 7.550885 5.571236 8.379357 8.255021 9.743022 9.639258 10.314171 7.175813 1.089909 4.008557 7.445574 5.832432 7.332513 8.069792 7.841066 10.463299 10.289029 5.115140 11.395076 7.480669 7.474089 7.860531 1.787849 1.789609 0.000000 C16H16N2O3 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 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7534,-.2412,.7985;3.5832,-.1745,.9457;.1081,1.3047,-1.6722;1.0803,2.8064,-.2673;2.8299,.8527,.4005;1.2429,-.9239,-.2686;-.0632,-1.229,.1323;2.0266,-1.9332,-.8366;1.7327,.4652,-.1381;-.5912,-2.5048,-.0565;1.5079,-3.2081,-1.0322;.1968,-3.4889,-.6447;-2.1165,-.1006,.5814;.8926,1.5635,-.7694;-2.6323,.0009,-.7094;-2.9368,.0049,1.6998;-4.0016,.1965,-.8709;-4.3048,.209,1.5232;-4.8414,.2998,.2395;.4216,3.9665,-.8433;4.7611,.3641,1.5492;3.0401,-1.7018,-1.1372;-1.605,-2.7147,.2602;2.12,-3.9782,-1.4862;-.2129,-4.482,-.791;-1.9575,-.0451,-1.5541;-2.4954,-.0733,2.686;-4.4115,.2812,-1.8711;-4.9499,.2913,2.3906;1.8243,2.9255,.4037;-5.9055,.455,.1044;.9218,4.309,-1.7556;.4172,4.7754,-.1118;-.606,3.7052,-1.0967;4.5029,1.0498,2.3616;5.3762,.8819,.8077;5.2993,-.4962,1.9468; 0.4321690 0.2348198 0.1809799 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= 963 RedAO= T EigKep= 1.03D-06 NBF= 963 NBsUse= 959 1.00D-06 EigRej= 9.51D-07 NBFU= 959 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= 1071 1071 1071 1071 1071 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.755842746760 -954.818148881435 -0.062306134675 -954.818168146584 -0.000019265150 -954.818381636251 -0.000213489666 -954.818432469105 -0.000050832854 -954.818438976017 -0.000006506913 -954.818439391931 -0.000000415914 -954.818439464201 -0.000000072270 -954.818439469836 -0.000000005634 -954.818439470307 -0.000000000471 -954.818439470518 -0.000000000211 -954.818439470269 0.000000000249 -954.818439470 12 9.505336674891e+02 -5.514940391466e+03 1.965652306860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1413187116 LenY= 1412000106 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. PT23686.600S Tue Oct 8 04:55:10 2024 -19.18096 -19.16502 -19.09016 -14.37901 -14.33935 -10.27543 -10.24309 -10.23414 -10.22898 -10.22410 -10.20204 -10.19130 -10.18255 -10.18239 -10.17813 -10.17773 -10.17640 -10.17491 -10.17457 -10.17281 -10.17079 -1.10572 -1.08328 -1.04065 -0.92896 -0.89527 -0.86511 -0.85232 -0.77396 -0.76125 -0.75126 -0.73316 -0.72761 -0.69266 -0.64715 -0.64128 -0.61569 -0.60385 -0.58792 -0.57662 -0.55298 -0.53395 -0.52803 -0.50052 -0.49109 -0.47844 -0.47576 -0.47368 -0.46960 -0.45539 -0.45267 -0.44454 -0.43790 -0.42857 -0.41900 -0.41058 -0.40520 -0.40158 -0.39681 -0.39401 -0.37477 -0.37219 -0.37004 -0.36634 -0.36001 -0.34785 -0.32984 -0.29967 -0.28198 -0.26653 -0.26228 -0.26007 -0.25590 -0.24915 -0.22851 -0.05700 -0.02169 -0.01541 -0.01220 -0.00454 -0.00187 0.00633 0.00861 0.01499 0.02390 0.02664 0.03123 0.03326 0.03809 0.04202 0.04560 0.05205 0.05260 0.05628 0.05731 0.06369 0.06739 0.06991 0.07722 0.08104 0.08735 0.08940 0.09481 0.10094 0.10314 0.10634 0.11048 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0.56441 0.56797 0.57068 0.57302 0.57450 0.57821 0.58279 0.58584 0.58779 0.58991 0.59381 0.59531 0.60249 0.60809 0.60944 0.61404 0.61914 0.62032 0.62460 0.62870 0.63437 0.63631 0.63740 0.64781 0.65205 0.65526 0.65723 0.66107 0.66556 0.66861 0.67260 0.67981 0.68116 0.68462 0.69515 0.69832 0.70019 0.70590 0.71147 0.71779 0.72045 0.72279 0.72731 0.73412 0.74304 0.74498 0.74945 0.75177 0.75817 0.76034 0.76220 0.76880 0.78073 0.78343 0.78653 0.78850 0.79549 0.80094 0.80612 0.81088 0.81708 0.81902 0.82813 0.83542 0.84133 0.84571 0.84658 0.85099 0.86514 0.87041 0.87601 0.88082 0.88661 0.88795 0.89910 0.90411 0.91209 0.92136 0.92870 0.92952 0.93951 0.94282 0.94793 0.95368 0.95932 0.96595 0.97640 0.98614 0.99547 0.99990 1.00429 1.01321 1.01993 1.02593 1.02878 1.03525 1.04127 1.04441 1.05337 1.06081 1.06784 1.07055 1.07403 1.08407 1.09137 1.09170 1.09630 1.10080 1.10702 1.11584 1.12108 1.12337 1.13355 1.13710 1.13941 1.14167 1.14468 1.15447 1.15967 1.16663 1.17150 1.17350 1.17453 1.18914 1.19181 1.19329 1.19575 1.21016 1.21394 1.21476 1.21919 1.22095 1.22386 1.22896 1.23181 1.23668 1.24080 1.24402 1.25117 1.25728 1.25864 1.26152 1.27235 1.27549 1.28051 1.28631 1.29398 1.29598 1.29850 1.30276 1.30711 1.31219 1.31808 1.32073 1.32788 1.32961 1.33229 1.33513 1.33834 1.35105 1.35551 1.35654 1.36135 1.36741 1.36938 1.37286 1.37789 1.38624 1.39258 1.39638 1.39958 1.40358 1.40871 1.41785 1.42102 1.42767 1.43351 1.43452 1.43660 1.44682 1.44960 1.45673 1.45917 1.46782 1.47325 1.47838 1.48684 1.49205 1.49301 1.49752 1.50255 1.50612 1.51028 1.52480 1.53429 1.54515 1.55471 1.55672 1.56213 1.56967 1.57897 1.58937 1.59262 1.59439 1.61858 1.62053 1.62723 1.63814 1.64045 1.65038 1.66058 1.66544 1.67240 1.68316 1.69029 1.69796 1.71847 1.73563 1.74244 1.75080 1.76836 1.77028 1.78456 1.79529 1.80844 1.81501 1.82507 1.83321 1.84487 1.84792 1.87625 1.88310 1.88609 1.89472 1.90112 1.92037 1.93013 1.94413 1.94575 1.95338 1.95928 1.96769 1.98023 1.98445 1.98987 1.99322 2.00377 2.00849 2.01966 2.02969 2.03482 2.03937 2.04468 2.05309 2.06939 2.07422 2.09442 2.10066 2.10677 2.11637 2.11753 2.12267 2.13076 2.14949 2.15238 2.15707 2.15968 2.18070 2.19384 2.21285 2.22661 2.24406 2.25063 2.25849 2.27494 2.28415 2.32175 2.32545 2.36767 2.37212 2.39313 2.40153 2.40723 2.42510 2.43543 2.44471 2.45021 2.47248 2.48180 2.49171 2.49897 2.50723 2.52462 2.53941 2.54589 2.55482 2.57287 2.57549 2.59209 2.61034 2.63445 2.64086 2.66113 2.66647 2.67398 2.68291 2.69719 2.70947 2.71806 2.73135 2.73436 2.75898 2.76964 2.77521 2.78610 2.79496 2.79924 2.80931 2.81028 2.81756 2.82096 2.82744 2.82882 2.84221 2.84928 2.86531 2.86977 2.87401 2.88404 2.89053 2.89816 2.90442 2.90803 2.91407 2.91571 2.91950 2.92336 2.93302 2.93964 2.94712 2.94888 2.95450 2.96473 2.97322 2.98904 2.99097 3.00872 3.02155 3.03236 3.04053 3.05077 3.05743 3.07533 3.07915 3.08578 3.09785 3.10099 3.11473 3.12836 3.13070 3.13721 3.14659 3.16113 3.16923 3.19081 3.19640 3.20332 3.21820 3.22439 3.22765 3.23184 3.24678 3.24991 3.25809 3.25908 3.27232 3.27433 3.28151 3.28926 3.29153 3.30084 3.30323 3.30937 3.31619 3.32612 3.34178 3.35471 3.35682 3.36086 3.36729 3.37044 3.39151 3.39561 3.40363 3.41234 3.42171 3.42568 3.44160 3.44670 3.45532 3.45927 3.46622 3.47450 3.48451 3.49243 3.50629 3.50895 3.52390 3.52713 3.53128 3.54727 3.55141 3.56315 3.58058 3.58535 3.59812 3.60368 3.60831 3.61890 3.62342 3.63150 3.64482 3.65368 3.67545 3.67838 3.68086 3.68325 3.68743 3.69440 3.70698 3.73329 3.73865 3.74301 3.75611 3.76144 3.77227 3.78458 3.79699 3.80004 3.80364 3.80906 3.81317 3.82697 3.84007 3.85531 3.86483 3.87659 3.88960 3.89925 3.91575 3.93952 3.95807 3.96337 4.00070 4.02257 4.03012 4.08274 4.09430 4.09868 4.11313 4.13318 4.14375 4.15535 4.16578 4.16962 4.17519 4.18505 4.18962 4.20251 4.21375 4.21616 4.22552 4.23367 4.23982 4.24650 4.25477 4.26833 4.27247 4.27828 4.28752 4.29302 4.30555 4.30981 4.32429 4.32936 4.33463 4.35216 4.35537 4.36488 4.37324 4.37566 4.37978 4.38852 4.39686 4.40222 4.40848 4.43212 4.44101 4.44910 4.45682 4.46659 4.47034 4.47779 4.48003 4.48575 4.49199 4.49333 4.51076 4.52941 4.53969 4.54320 4.55497 4.56296 4.57133 4.58325 4.59015 4.60167 4.61691 4.62292 4.63890 4.67373 4.69072 4.70705 4.72750 4.75074 4.75674 4.76940 4.78821 4.79600 4.82587 4.84844 4.87203 4.89181 4.89870 4.91199 4.94824 4.96323 4.97903 4.99790 5.01881 5.02772 5.06010 5.07959 5.14767 5.16791 5.18773 5.20352 5.23991 5.27308 5.31952 5.32769 5.36025 5.37532 5.41788 5.45746 5.47287 5.49187 5.50956 5.51165 5.54489 5.62131 5.64195 5.64868 5.66054 5.67223 5.71884 5.73180 5.76654 5.76936 5.79347 5.81152 5.81794 5.82778 5.83926 5.88528 5.91923 5.92974 5.93803 5.94877 5.95394 5.96144 5.99131 6.00518 6.02111 6.05567 6.08377 6.18864 6.21349 6.26494 6.29401 6.33930 6.38151 6.48213 6.50539 6.65318 6.69299 6.80127 6.83929 6.85123 6.92643 7.04938 7.09508 7.09922 7.10292 7.13910 7.15508 7.17870 7.19352 7.19786 7.21235 7.21908 7.26690 7.28468 7.29755 7.30486 7.31439 7.32195 7.32547 7.33267 7.34822 7.35055 7.35558 7.36589 7.37816 7.38637 7.40001 7.43586 7.44380 7.45506 7.47163 7.47332 7.49151 7.51401 7.53310 7.56074 7.56960 7.59192 7.61176 7.63402 7.64572 7.65145 7.68561 7.70717 7.73206 7.80340 7.85454 7.87033 7.87757 7.90846 7.92087 7.94705 7.94930 7.95416 7.96120 7.96742 7.97206 7.98092 7.98601 7.99005 8.02443 8.03299 8.05355 8.06208 8.12480 8.15618 8.21326 8.23832 8.27811 8.29738 8.30389 8.33399 8.39208 8.45436 8.46977 8.49163 8.50530 8.58696 8.68619 8.86375 9.38697 9.40819 10.31200 10.37936 10.45509 10.61226 10.62636 10.84313 11.10202 11.22236 11.25716 11.33942 14.43074 14.47617 14.49430 14.50091 14.52306 14.52657 14.56223 14.69762 14.73389 14.86900 14.87871 15.08057 15.12883 15.14209 15.16323 23.99196 24.09363 24.29735 24.36945 24.96566 24.97007 24.97352 24.98578 25.09037 25.22769 25.38860 25.39565 25.41257 25.41963 25.80033 25.81485 36.12931 36.27081 50.24432 50.33499 50.48612 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 O O O N N 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 -0.509042 -0.240419 -0.735960 -0.732884 -0.742379 0.578937 0.541247 -0.152621 0.539108 -0.264124 -0.343429 -0.303843 0.783471 0.683927 0.134971 -0.645433 -0.184790 -0.158715 -0.446519 -0.072922 -0.123799 0.139636 0.157038 0.132177 0.132967 0.176032 0.139660 0.133678 0.132089 0.236791 0.130663 0.141659 0.133436 0.168017 0.146104 0.151266 0.144005 -0.00000 1.4615 0.8008 1.6758 2.3634 -104.7476 -110.3450 -123.4944 2.8565 1.9519 4.0788 8.1147 2.5174 -10.6321 2.8565 1.9519 4.0788 58.3686 35.9043 23.8470 28.1724 12.8648 19.9971 6.1404 6.4770 -10.6842 8.8551 -4603.2716 -2322.4956 -839.6629 -35.6894 119.2193 56.4644 24.1874 24.4161 -7.5667 -1329.9608 -898.9818 -586.8202 17.3196 -2.1458 2.7954 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON19 APULGAR 2024-10-08T00:00:00.000 0 Single Point metominostrobin_E CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.8184395 RMSD=6.018e-09 Dipole=-0.1789799,-0.1747908,0.8955371 Quadrupole=1.4121728,-6.326535,4.9143622,-0.6200875,0.2139827,5.786992 PG=C01 [X(C16H16N2O3)] 0 -0.3906312197 -1.0399537771 -0.24177865 0 1.511863577 0.4782056311 3.350936883 0 -0.635664247 1.9838766432 -0.4224723432 0 -1.8358355262 1.898781868 1.507913852 0 0.442800849 1.1109588967 2.7372001444 0 1.3939883616 0.2479161367 0.6222158612 0 0.9421404885 -0.6996550293 -0.3038618236 0 2.7616246922 0.5335869875 0.6812490759 0 0.4098896275 0.9615165332 1.4641234266 0 1.8285391838 -1.3283930446 -1.1763088067 0 3.6533366648 -0.0858209341 -0.1870408141 0 3.182213193 -1.0132193417 -1.1175717552 0 -1.0792748922 -1.305025832 -1.4167722445 0 -0.7360215152 1.6642441174 0.7545181267 0 -1.0553279524 -0.4071828918 -2.4824370751 0 -1.8477064606 -2.4636132542 -1.4625601466 0 -1.8082444538 -0.6941389506 -3.6182088505 0 -2.6031401642 -2.7340157892 -2.6029413757 0 -2.5815626069 -1.8545174493 -3.6846135728 0 -2.9653174919 2.6524294459 0.9904843902 0 1.436682051 0.6744188999 4.764381719 0 3.1139707144 1.2580119947 1.4038883286 0 1.4535052025 -2.056021497 -1.8849124288 0 4.7088751523 0.1541407589 -0.141380971 0 3.8726264724 -1.5026917054 -1.7951845407 0 -0.477958135 0.5037773889 -2.3940548485 0 -1.8436357605 -3.1323293832 -0.6103987039 0 -1.7994338755 0.0005706565 -4.4505917783 0 -3.2036498287 -3.6356892826 -2.6455978021 0 -1.7742669514 1.6872668752 2.4925041279 0 -3.166840592 -2.0683385568 -4.5714550571 0 -2.7787291043 3.7316808846 1.0083649008 0 -3.8483033909 2.431335353 1.5911341348 0 -3.1497316678 2.3564647502 -0.0424387598 0 0.5191219757 0.237462292 5.1691819483 0 1.4819652209 1.7387466566 5.012350395 0 2.3051931374 0.1578352431 5.1727102021