Gaussian 09 GINC-KIMIK2023 CBGUSER 000286320 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17311.inp" -scrdir="/scratch/" chk=000286320.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000286320 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 16 16 6 7 10 15 27 15 10 14 23 8 9 10 17 18 11 19 12 20 13 21 13 22 24 15 16 25 26 1.3933 1.4372 1.2143 1.3711 0.9986 1.2041 1.4033 1.4236 1.0289 1.3965 1.4066 1.5287 1.1069 1.1126 1.4006 1.0863 1.393 1.0873 1.3965 1.0908 1.4026 1.0905 1.0879 1.5085 1.3374 1.0804 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 10 10 14 1 1 8 1 1 1 10 10 17 6 6 11 6 6 12 2 2 5 8 8 13 9 9 13 11 11 12 5 5 15 3 3 4 14 14 25 1 3 5 5 5 6 6 6 7 7 7 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 7 27 14 23 23 8 9 9 10 17 18 17 18 18 11 19 19 12 20 20 5 7 7 13 21 21 13 22 22 12 24 24 15 16 16 4 14 14 25 26 26 118.2907 112.2056 124.6336 118.8537 116.3939 125.2215 112.1489 122.6095 112.5142 111.6759 102.0872 110.7848 110.3629 109.0587 117.9115 122.1462 119.9404 118.1194 119.9911 121.8886 123.0155 122.045 114.9157 120.7246 119.2722 120.003 120.5058 119.6664 119.8276 120.1291 120.0572 119.8137 117.2765 122.4132 120.2819 121.6334 109.4329 128.7118 124.3267 122.9678 112.7056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 6 6 6 27 27 14 14 23 23 10 10 23 23 1 1 9 9 1 1 8 8 1 1 17 17 18 18 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 5 5 16 16 5 5 15 15 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 6 6 7 7 7 15 15 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 8 9 10 17 18 4 14 2 7 2 7 15 16 15 16 11 19 11 19 12 20 12 20 2 5 2 5 2 5 13 21 13 21 13 22 13 22 12 24 12 24 11 24 11 24 3 4 3 4 25 26 25 26 12.0591 -169.5399 -82.2853 43.0328 159.4219 -8.104 176.8646 -2.2549 179.4906 -178.1411 3.6044 6.6812 -175.2545 -177.3411 0.7233 178.309 -1.189 0.0673 -179.4307 -178.4208 1.9221 0.0284 -179.6286 162.7915 -18.9353 36.9892 -144.7376 -83.9031 94.3701 -0.0969 -179.922 179.4126 -0.4125 -0.0961 -179.9494 179.5541 -0.2992 0.0318 -179.9746 179.8557 -0.1507 0.0677 -179.9259 179.9207 -0.0728 -92.7227 92.7001 89.1696 -85.4077 0.7124 -179.3023 178.7201 -1.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 131 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6360 LenP2D= 21204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.23D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 131 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00276 0.00380 0.01190 0.01322 0.01597 0.01923 0.02010 0.02045 0.02066 0.02078 0.02096 0.02102 0.02106 0.02114 0.02121 0.02140 0.02352 0.02865 0.02936 0.03195 0.04241 0.05091 0.05868 0.07430 0.11983 0.13475 0.14968 0.15815 0.15876 0.15996 0.16001 0.16004 0.16032 0.16079 0.16087 0.21059 0.21969 0.22025 0.23024 0.23340 0.23921 0.24614 0.24855 0.25008 0.25282 0.26006 0.28925 0.30170 0.31228 0.32353 0.33105 0.33436 0.34736 0.34771 0.35042 0.35086 0.35386 0.35685 0.35903 0.40154 0.41465 0.41755 0.42221 0.42807 0.43862 0.45216 0.45639 0.45859 0.47488 0.47981 0.49042 0.51369 0.57641 0.83387 1.00959 RFO step: Lambda=-4.21844758D-07. 1 2 3 0.00292968 0.00000506 0.00000000 0.00000213 0.00000014 0.00000014 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 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 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 2.68938 2.77590 2.38389 2.64571 1.87951 2.36176 2.62446 2.68311 1.93799 2.67412 2.67134 2.90694 2.08907 2.08518 2.67371 2.06847 2.66521 2.06804 2.66948 2.07033 2.67606 2.07022 2.06915 2.84297 2.57035 2.06876 2.06460 2.05668 1.89771 2.16178 2.03275 2.08836 2.16088 2.00835 2.11366 1.98845 1.95014 1.83904 1.89429 1.89323 1.89551 2.07227 2.12162 2.08870 2.08342 2.07631 2.12341 2.17475 2.11558 1.99240 2.10971 2.07800 2.09541 2.10131 2.08495 2.09689 2.08591 2.09850 2.09876 2.06276 2.14648 2.07146 2.14238 1.95289 2.18510 2.12670 2.09033 2.06614 0.39206 -2.77562 -1.55195 0.60276 2.65806 -0.12483 3.09355 -0.09690 3.07691 3.01861 -0.09076 -0.73222 2.48627 2.43624 -0.62845 3.12671 0.02239 0.01272 -3.09161 -3.12235 0.02901 -0.00608 -3.13789 3.01748 -0.15512 0.83276 -2.33984 -1.22369 1.88689 -0.00845 -3.13817 3.09659 -0.03313 -0.00501 -3.13784 3.12653 -0.00630 -0.00233 -3.14025 3.12727 -0.01064 0.00916 -3.13611 -3.14125 -0.00334 -0.51453 2.70610 2.55354 -0.50902 -0.07412 3.07221 -3.13845 0.00788 0.00005 0.00004 0.00027 -0.00009 -0.00003 0.00005 -0.00011 0.00005 0.00000 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00001 0.00001 -0.00003 -0.00003 0.00005 -0.00001 0.00005 -0.00003 -0.00003 0.00009 -0.00008 -0.00001 0.00008 -0.00003 -0.00005 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00009 0.00008 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00009 -0.00009 0.00000 -0.00003 0.00006 -0.00003 -0.00001 -0.00003 0.00004 -0.00005 -0.00004 0.00000 0.00005 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00015 0.00008 0.00024 -0.00016 -0.00001 0.00010 -0.00035 0.00007 0.00003 -0.00010 -0.00007 -0.00014 -0.00010 0.00007 -0.00006 -0.00007 0.00000 -0.00005 -0.00004 -0.00003 -0.00012 -0.00002 -0.00003 -0.00020 -0.00005 -0.00009 -0.00012 0.00026 -0.00023 -0.00009 -0.00005 0.00013 0.00013 -0.00017 0.00004 -0.00010 -0.00001 0.00003 0.00011 -0.00001 -0.00002 -0.00006 0.00011 -0.00005 0.00000 0.00010 -0.00010 -0.00013 -0.00027 0.00040 0.00006 -0.00001 -0.00005 -0.00001 -0.00004 0.00005 -0.00002 -0.00001 0.00003 0.00003 -0.00022 0.00020 -0.00010 0.00016 -0.00012 -0.00027 -0.00008 0.00034 -0.00098 -0.00115 0.00125 0.00131 0.00130 -0.00118 -0.00036 0.00049 0.00038 0.00022 0.00011 0.00051 0.00024 0.00079 0.00053 -0.00012 -0.00013 0.00006 0.00006 0.00008 0.00013 -0.00009 -0.00003 -0.00135 -0.00125 -0.00135 -0.00124 -0.00138 -0.00128 0.00000 0.00002 0.00001 0.00003 0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00003 -0.00006 -0.00005 0.00001 0.00000 0.00004 0.00003 -0.00057 0.00027 -0.00034 0.00050 0.00059 0.00107 0.00033 0.00082 0.00003 0.00003 0.00026 -0.00013 -0.00004 0.00007 -0.00011 0.00022 -0.00002 -0.00005 0.00003 -0.00013 0.00002 -0.00002 0.00002 -0.00005 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00006 -0.00004 0.00000 -0.00004 0.00005 0.00008 0.00004 -0.00014 0.00030 -0.00028 0.00000 0.00047 0.00008 -0.00065 0.00021 -0.00014 -0.00001 -0.00005 0.00014 -0.00009 0.00003 0.00003 -0.00007 0.00011 -0.00025 0.00013 0.00006 -0.00002 -0.00005 -0.00002 -0.00002 0.00004 -0.00003 0.00000 0.00003 0.00032 -0.00028 -0.00006 -0.00010 0.00026 -0.00013 0.00000 -0.00019 0.00020 -0.00380 -0.00285 0.00156 0.00227 0.00191 0.00029 -0.00017 0.00085 0.00101 -0.00011 0.00005 -0.00203 -0.00165 -0.00104 -0.00066 0.00062 0.00060 -0.00038 -0.00040 -0.00056 -0.00056 0.00037 0.00037 -0.00051 -0.00066 -0.00112 -0.00126 -0.00114 -0.00129 0.00012 0.00010 0.00015 0.00013 -0.00010 -0.00007 -0.00010 -0.00007 0.00014 0.00000 0.00016 0.00002 -0.00015 -0.00001 -0.00018 -0.00004 0.00155 0.00108 0.00117 0.00070 0.00033 -0.00136 0.00069 -0.00099 0.00018 0.00011 0.00050 -0.00028 -0.00006 0.00017 -0.00046 0.00029 0.00001 -0.00015 -0.00003 -0.00027 -0.00007 0.00004 -0.00004 -0.00012 -0.00001 -0.00007 -0.00004 -0.00004 -0.00016 -0.00002 -0.00004 -0.00025 0.00000 -0.00013 -0.00012 0.00022 -0.00018 -0.00001 -0.00001 -0.00001 0.00044 -0.00045 0.00003 0.00037 0.00007 -0.00062 0.00032 -0.00015 -0.00003 -0.00011 0.00025 -0.00014 0.00003 0.00013 -0.00016 -0.00002 -0.00051 0.00053 0.00013 -0.00003 -0.00010 -0.00003 -0.00006 0.00009 -0.00005 -0.00002 0.00007 0.00035 -0.00050 0.00014 -0.00020 0.00043 -0.00025 -0.00027 -0.00027 0.00055 -0.00479 -0.00401 0.00282 0.00358 0.00321 -0.00090 -0.00053 0.00134 0.00140 0.00011 0.00016 -0.00153 -0.00141 -0.00025 -0.00013 0.00050 0.00048 -0.00031 -0.00034 -0.00048 -0.00043 0.00028 0.00033 -0.00186 -0.00190 -0.00247 -0.00251 -0.00252 -0.00256 0.00012 0.00012 0.00016 0.00016 -0.00005 -0.00005 -0.00010 -0.00010 0.00010 -0.00003 0.00010 -0.00003 -0.00014 -0.00001 -0.00014 -0.00001 0.00097 0.00134 0.00083 0.00120 0.00092 -0.00028 0.00103 -0.00017 2.68955 2.77601 2.38438 2.64543 1.87945 2.36192 2.62400 2.68340 1.93800 2.67397 2.67131 2.90667 2.08900 2.08523 2.67367 2.06835 2.66521 2.06797 2.66943 2.07029 2.67590 2.07020 2.06911 2.84272 2.57035 2.06863 2.06448 2.05690 1.89754 2.16178 2.03274 2.08835 2.16132 2.00790 2.11369 1.98882 1.95021 1.83841 1.89461 1.89307 1.89549 2.07216 2.12187 2.08856 2.08346 2.07644 2.12325 2.17472 2.11507 1.99294 2.10984 2.07796 2.09532 2.10128 2.08489 2.09697 2.08586 2.09848 2.09883 2.06311 2.14597 2.07160 2.14217 1.95332 2.18485 2.12643 2.09006 2.06669 0.38728 -2.77963 -1.54914 0.60634 2.66127 -0.12572 3.09302 -0.09556 3.07831 3.01871 -0.09060 -0.73375 2.48486 2.43599 -0.62859 3.12721 0.02286 0.01240 -3.09195 -3.12284 0.02859 -0.00580 -3.13756 3.01562 -0.15703 0.83029 -2.34235 -1.22622 1.88433 -0.00833 -3.13805 3.09675 -0.03297 -0.00506 -3.13789 3.12643 -0.00640 -0.00223 -3.14027 3.12737 -0.01067 0.00902 -3.13612 -3.14139 -0.00335 -0.51356 2.70744 2.55437 -0.50782 -0.07320 3.07193 -3.13742 0.00771 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000040 0.009899 0.002927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.719498e-07 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 1 1 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 11 11 12 12 13 14 14 16 16 6 7 10 15 27 15 10 14 23 8 9 10 17 18 11 19 12 20 13 21 13 22 24 15 16 25 26 1.4232 1.4689 1.2615 1.4001 0.9946 1.2498 1.3888 1.4198 1.0255 1.4151 1.4136 1.5383 1.1055 1.1034 1.4149 1.0946 1.4104 1.0944 1.4126 1.0956 1.4161 1.0955 1.0949 1.5044 1.3602 1.0947 1.0925 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 6 15 10 10 14 1 1 8 1 1 1 10 10 17 6 6 11 6 6 12 2 2 5 8 8 13 9 9 13 11 11 12 5 5 15 3 3 4 14 14 25 1 3 5 5 5 6 6 6 7 7 7 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 7 27 14 23 23 8 9 9 10 17 18 17 18 18 11 19 19 12 20 20 5 7 7 13 21 21 13 22 22 12 24 24 15 16 16 4 14 14 25 26 26 117.8389 108.7309 123.8611 116.4682 119.654 123.8094 115.0698 121.1036 113.9296 111.7349 105.3692 108.5349 108.474 108.6049 118.7322 121.56 119.6737 119.3713 118.9638 121.6624 124.6038 121.2137 114.1563 120.8778 119.0604 120.0584 120.3964 119.4589 120.1429 119.5141 120.2352 120.2504 118.1872 122.984 118.6859 122.7491 111.8926 125.1968 121.8512 119.7671 118.3812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 7 6 6 6 27 27 14 14 23 23 10 10 23 23 1 1 9 9 1 1 8 8 1 1 17 17 18 18 6 6 19 19 6 6 20 20 8 8 21 21 9 9 22 22 5 5 16 16 5 5 15 1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 6 6 7 7 7 15 15 10 10 10 10 14 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 8 9 10 17 18 4 14 2 7 2 7 15 16 15 16 11 19 11 19 12 20 12 20 2 5 2 5 2 5 13 21 13 21 13 22 13 22 12 24 12 24 11 24 11 24 3 4 3 4 25 26 25 22.4634 -159.0313 -88.9205 34.5356 152.2959 -7.1522 177.2473 -5.552 176.2941 172.9534 -5.2004 -41.9532 142.4526 139.5863 -36.0078 179.1474 1.2826 0.7286 -177.1362 -178.8978 1.6624 -0.3482 -179.788 172.8889 -8.8879 47.7136 -134.0631 -70.1124 108.1108 -0.4843 -179.8041 177.4217 -1.898 -0.2871 -179.7849 179.1371 -0.3607 -0.1336 -179.9228 179.1794 -0.6098 0.525 -179.6858 -179.9806 -0.1915 -29.4804 155.0478 146.3071 -29.1646 -4.2466 176.0247 -179.8199 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.584602 0.000000 5.544007 2.967986 0.000000 5.849968 3.077676 2.249784 0.000000 2.704794 2.302292 3.205845 3.329671 0.000000 1.393304 4.208280 5.707245 6.498567 3.311497 0.000000 1.437238 2.404417 4.898612 5.039746 2.472558 2.430043 0.000000 2.477092 4.005837 5.181640 6.390216 3.582565 1.396522 2.893636 0.000000 2.323259 5.551901 6.854827 7.623356 4.323825 1.406587 3.650553 2.458853 0.000000 2.466809 1.214288 3.428270 3.568044 1.403274 3.198830 1.528694 3.295576 4.470350 0.000000 3.714718 5.265921 5.974245 7.462984 4.749465 2.396525 4.288123 1.400642 2.810695 4.626718 0.000000 3.611670 6.500459 7.450687 8.524294 5.319076 2.401194 4.820437 2.816189 1.392963 5.510067 2.425692 0.000000 4.154900 6.384468 7.065798 8.456890 5.500848 2.768078 5.079220 2.431228 2.427167 5.577904 1.396542 1.402585 0.000000 4.103035 2.878360 2.351987 2.448920 1.423593 4.541226 3.834154 4.598984 5.471110 2.503293 5.580202 6.304720 6.355735 0.000000 5.099865 2.629922 1.371129 1.204065 2.504096 5.563567 4.443696 5.370537 6.669004 2.921974 6.363646 7.473685 7.343270 1.508496 0.000000 4.835406 4.210594 3.150740 3.265340 2.419997 5.140295 4.883607 5.294411 5.800095 3.719946 6.079188 6.514529 6.643373 1.337412 2.469590 0.000000 2.113332 2.648017 5.233139 5.619931 3.339915 2.645862 1.106927 2.729530 3.927952 2.182463 4.052472 4.925912 4.979482 4.608495 5.014692 5.723696 0.000000 1.993313 2.910955 5.586679 5.296278 3.032364 3.258790 1.112627 3.938530 4.268181 2.181405 5.312521 5.553408 5.989462 4.350717 4.918018 5.372714 1.807636 0.000000 2.786737 3.194657 4.470048 5.726275 3.335301 2.178204 2.634811 1.086265 3.449044 2.758982 2.158818 3.902382 3.412213 4.266080 4.758170 5.164776 2.295278 3.732519 0.000000 2.500103 5.997733 7.440752 7.935352 4.610698 2.165551 3.923360 3.433757 1.087281 4.841552 3.897678 2.173178 3.423821 5.789556 7.070935 6.038504 4.365571 4.281584 4.336464 0.000000 4.619564 5.553043 5.966671 7.685513 5.323774 3.387200 4.964646 2.155404 3.901495 5.124020 1.090811 3.414272 2.159560 5.991007 6.576451 6.520570 4.594171 6.033988 2.476188 4.988486 0.000000 4.474912 7.530313 8.419707 9.450319 6.211894 3.394872 5.770596 3.906645 2.152478 6.497462 3.411808 1.090485 2.162851 7.159569 8.403610 7.233859 5.921960 6.411132 4.992810 2.507199 4.311899 0.000000 2.261565 3.200585 4.097031 4.244410 1.028874 2.843592 2.590624 3.441374 3.599266 2.102673 4.531495 4.646516 5.040434 2.094620 3.425257 2.606150 3.551056 3.094038 3.512784 3.758416 5.268212 5.447661 0.000000 5.242141 7.349857 7.806907 9.339785 6.483844 3.856008 6.149232 3.415234 3.409210 6.596775 2.157751 2.160590 1.087930 7.236456 8.194684 7.436102 5.998744 7.070670 4.307187 4.321980 2.486906 2.485883 6.034093 0.000000 4.666941 4.851023 4.123874 4.275960 2.727373 4.902411 5.023511 5.250067 5.313717 4.125740 5.943860 5.995554 6.286573 2.141356 3.485160 1.080356 5.925213 5.487912 5.341734 5.444869 6.507532 6.595927 2.480918 7.057403 0.000000 5.908066 4.933249 3.266714 3.331647 3.418332 6.170380 5.889536 6.221105 6.816974 4.628090 6.917159 7.446749 7.495673 2.129735 2.716011 1.082406 6.690644 6.368178 6.034925 7.073921 7.256385 8.139433 3.686601 8.216123 1.800424 0.000000 6.321505 3.341566 0.998573 2.386128 4.061095 6.514568 5.521986 5.905138 7.722144 4.066071 6.685772 8.311125 7.853633 3.251018 1.977890 4.052546 5.743300 6.157293 5.085434 8.328791 6.573176 9.305687 5.005426 8.569978 5.065415 4.036276 0.000000 1.0347050 0.2777693 0.2656406 -10.04331 -10.02489 -9.97946 -9.97499 -9.97380 -9.91613 -9.91579 -9.91460 -9.91150 -9.90783 -9.90655 -1.03542 -1.01004 -0.99600 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81202 -18.80317 -18.76621 -18.76296 -14.05586 -10.04331 -10.02489 -9.97946 -9.97499 -9.97380 -9.91613 -9.91579 -9.91460 -9.91150 -9.90783 -9.90655 -1.03542 -1.01004 -0.99600 -0.94822 -0.87853 -0.79400 -0.73708 -0.70866 -0.69412 -0.65961 -0.62234 -0.58285 -0.56656 -0.55137 -0.54059 -0.50971 -0.48929 -0.45820 -0.45376 -0.44445 -0.43004 -0.42100 -0.40995 -0.40163 -0.39697 -0.39013 -0.37952 -0.37549 -0.36984 -0.35800 -0.33490 -0.33086 -0.32509 -0.31073 -0.30405 -0.30042 -0.27500 -0.24180 -0.23953 -0.23651 -0.21442 -0.20774 -0.06487 -0.04692 -0.04430 -0.03577 -0.00955 0.03947 0.04767 0.06574 0.08227 0.09531 0.09999 0.11538 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2.791171 3.407768 2.991482 5.198132 3.084709 2.195900 2.676780 1.094586 3.461033 2.768489 2.175626 3.930304 3.445257 3.965445 4.020548 5.166567 2.366214 3.769377 0.000000 2.568289 6.229328 6.674136 8.300142 4.863108 2.166615 3.984396 3.443614 1.094360 5.033609 3.919740 2.192517 3.454283 6.080424 7.072730 6.611091 4.344894 4.370975 4.352810 0.000000 4.665124 5.834881 4.558857 6.809285 5.258629 3.425778 5.005301 2.169786 3.921226 5.227874 1.095573 3.438753 2.178567 5.892235 5.761010 6.912834 4.574923 6.062483 2.489112 5.015232 0.000000 4.562756 7.844499 7.506019 9.387510 6.471294 3.429327 5.840040 3.931937 2.170030 6.726468 3.438747 1.095513 2.182562 7.479149 8.184581 8.042463 5.881990 6.488671 5.025769 2.523693 4.347780 0.000000 2.200976 3.221545 3.544072 4.501482 1.025540 2.838822 2.524668 3.312556 3.780668 2.061578 4.497387 4.846515 5.152725 2.123328 3.363111 2.750935 3.427539 3.128241 3.216967 4.017515 5.172091 5.710315 0.000000 5.335035 7.692606 6.670983 8.772382 6.631255 3.915194 6.222748 3.450169 3.444611 6.803543 2.179944 2.183245 1.094946 7.411380 7.658577 8.178682 5.967445 7.138428 4.346009 4.362844 2.512761 2.517844 6.166558 0.000000 4.802417 4.624418 4.494044 4.018512 2.724507 5.453081 4.942302 5.808029 6.178361 3.972031 6.812639 7.122773 7.415755 2.149436 3.483784 1.094739 5.893261 5.250626 5.585659 6.253479 7.333050 7.847244 2.682743 8.313171 0.000000 5.980595 4.830461 3.904602 2.660338 3.424922 6.428718 5.861461 6.383712 7.318238 4.555929 7.261104 8.083006 8.066230 2.125857 2.650891 1.092541 6.621057 6.326840 5.932478 7.614597 7.519768 8.894996 3.801542 8.865026 1.878602 0.000000 5.594785 3.455440 0.994595 2.401227 3.736306 5.504172 4.954528 4.560329 6.762242 3.769423 5.190843 7.187258 6.507519 3.265387 1.960532 4.357245 4.912419 5.819621 3.605310 7.554727 4.886005 8.239718 4.535163 7.163282 5.336567 4.493207 0.000000 0.9292464 0.2933138 0.2715195 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6380 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -780.058856757427 -779.929938898025 0.128917859402 -780.296717012185 -0.366778114160 -780.300054336494 -0.003337324310 -780.369759107294 -0.069704770799 -780.419415523836 -0.049656416542 -780.419949085849 -0.000533562013 -780.420154960061 -0.000205874212 -780.420207926141 -0.000052966080 -780.420210471183 -0.000002545042 -780.420288080975 -0.000077609791 -780.420288302704 -0.000000221730 -780.420288268459 0.000000034245 -780.420288408682 -0.000000140223 -780.420288423310 -0.000000014628 -780.420288423537 -0.000000000226 -780.420288423657 -0.000000000120 -780.420288423658 -0.000000000002 -780.420288424 18 7.776047690896e+02 -3.938617151404e+03 1.323710855442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11271202e+00 -7.72156131e-01 -4.52809287e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001397010 0.003310693 -0.011395318 -0.030175708 0.026281678 0.058650804 0.012848881 -0.016724569 0.021154380 -0.052783030 0.044498374 -0.011222704 -0.000271214 -0.002139502 -0.001065163 0.000918010 0.000130015 -0.013569436 -0.001002754 0.011999298 -0.007339695 -0.002508532 0.002921023 0.005109052 0.001616833 -0.002103135 0.001356687 0.020693165 -0.026741408 -0.051509885 0.001363326 -0.003298502 0.010394891 0.006849074 -0.005798540 -0.008216730 0.006962474 -0.008526282 0.002911049 0.011521360 0.018861700 0.002808236 0.037715026 -0.028821280 0.003717008 -0.009033243 -0.016602956 -0.009547250 -0.003838671 0.000209174 0.001468662 -0.003197858 -0.000918647 0.008570961 -0.003317014 0.002120999 0.003574325 -0.001344828 0.002437205 -0.003318298 0.000071956 -0.001005992 0.002973051 0.002105016 -0.001585122 -0.002413049 0.000608457 0.004086513 0.003353951 0.002870604 -0.003657636 0.001418461 0.009491073 -0.000005201 -0.008433131 -0.006853979 0.000040645 0.006178806 0.000088589 0.001031457 -0.005609663 0.058650804 0.015442678 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -780.437638520356 -780.437770639504 -0.000132119148 -780.437761304644 0.000009334859 -780.437772303802 -0.000010999157 -780.437829017874 -0.000056714073 -780.437828530493 0.000000487381 -780.437829295661 -0.000000765167 -780.437829302459 -0.000000006798 -780.437829354486 -0.000000052027 -780.437829355473 -0.000000000987 -780.437829355565 -0.000000000093 -780.437829355611 -0.000000000046 -780.437829355612 0.000000000000 -780.437829356 13 7.768032165602e+02 -3.929019829344e+03 1.319480482351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853843. IVT= 120160 IEndB= 120160 NGot= 939524096 MDV= 800734406 LenX= 800734406 LenY= 800700841 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816712 -18.811566 -18.772669 -18.754718 -14.054479 -10.049104 -10.020885 -9.982079 -9.977351 -9.976800 -9.926463 -9.918568 -9.918396 -9.917329 -9.915426 -9.912454 -1.023680 -0.987525 -0.965710 -0.943453 -0.877522 -0.785552 -0.738095 -0.701727 -0.687755 -0.658263 -0.626976 -0.578038 -0.562211 -0.547953 -0.535810 -0.502175 -0.497803 -0.455992 -0.445870 -0.440655 -0.425735 -0.415809 -0.413892 -0.399026 -0.396485 -0.385197 -0.378995 -0.371084 -0.363204 -0.349408 -0.343947 -0.334919 -0.321876 -0.306120 -0.293311 -0.288563 -0.280857 -0.240953 -0.238006 -0.231238 -0.224567 -0.207721 -0.097454 -0.050309 -0.047101 -0.039662 0.007645 0.028543 0.038760 0.072015 0.086699 0.092966 0.095820 0.108178 0.121492 0.126958 0.128864 0.134410 0.144510 0.148888 0.153013 0.166133 0.179697 0.190855 0.197744 0.211605 0.217440 0.219501 0.229422 0.252879 0.255141 0.266240 0.271120 0.278289 0.284713 0.294439 0.306936 0.317452 0.325796 0.337006 0.346492 0.348994 0.350549 0.358424 0.362133 0.373017 0.377683 0.388124 0.396739 0.398433 0.408904 0.413997 0.424708 0.430877 0.441581 0.452459 0.467251 0.473886 0.479344 0.495240 0.500552 0.538186 0.540034 0.585452 0.594318 0.602259 0.609915 0.618027 0.625875 0.639034 0.640295 0.666351 0.693741 0.712404 0.726217 0.744328 0.790346 0.810263 0.812002 0.817856 0.845501 0.857649 0.878517 0.888499 0.901120 0.914707 0.916712 0.932341 0.943550 0.965409 0.990824 0.998541 1.028248 1.050765 1.075522 1.105085 1.123259 1.146972 1.154355 1.176803 1.226770 1.252477 1.302471 1.329355 1.450374 1.491657 1.571079 1.660928 1.753395 1.785081 22.264724 22.303108 22.410921 22.501891 22.517626 22.545006 22.562138 22.620370 22.646861 22.662100 22.761778 31.486926 41.446680 41.522458 41.547295 41.560341 29.116085 29.116564 29.117051 29.117162 22.044378 15.957523 15.957044 15.957083 15.956818 15.957262 15.955129 15.956045 15.956291 15.954713 15.954750 15.956229 2.499242 2.453224 2.547278 2.851367 2.148595 1.540137 1.740448 1.690794 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3.001398 2.744202 2.864050 2.798316 2.829468 2.953696 2.929228 2.874327 2.856115 2.792031 2.894253 2.957621 2.927181 2.817274 2.839821 2.792131 2.673115 2.696551 2.812383 2.817517 2.587771 2.747422 2.744419 2.796852 2.857386 3.738142 3.067212 4.788373 5.137995 5.264292 5.394755 57.408199 57.407442 57.407427 57.386575 57.404905 57.405504 57.387152 57.392875 57.398533 57.396130 57.381665 80.073284 105.855250 105.844085 105.840784 105.840923 7.768032165602D+02 PT2805.800S 2018-03-27T20:49:32.000+02:00 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.284970 -0.193055 -0.398347 -0.177457 -0.468677 0.380752 -0.462195 -0.346026 -0.404000 0.184165 -0.222760 -0.190287 -0.258034 0.529933 0.080206 -0.741190 0.245191 0.266903 0.262443 0.264161 0.233570 0.234354 0.349132 0.235487 0.242008 0.255572 0.383119 0.00000 -10.04910 -10.02089 -9.98208 -9.97735 -9.97680 -9.92646 -9.91857 -9.91840 -9.91733 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-0.00735 -0.02916 -0.00172 0.08572 0.00456 0.00056 0.00058 0.00196 0.02453 0.00111 0.00086 -0.00321 -0.00646 -0.00744 0.00030 0.00631 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13233 0.85938 0.93983 0.92041 1.17602 1.09070 1.16223 0.37551 0.27693 0.37521 1.13253 0.85915 0.97587 0.86218 1.19141 1.14542 1.03653 0.36657 0.35802 0.29902 1.13236 0.85938 0.95312 0.89392 1.15602 1.27084 1.01815 0.38886 0.51389 0.23521 1.13255 0.85914 0.97910 0.85226 1.08646 1.01933 1.26544 0.25421 0.36971 0.40599 1.15912 0.83114 0.82197 0.73871 1.02321 1.02823 1.07752 0.24462 0.21467 0.32043 1.17449 0.81403 0.77661 0.30502 0.81559 0.78940 0.91826 0.04141 0.06554 -0.05534 1.17438 0.81407 0.74500 0.66948 0.86533 0.84250 0.89784 0.10708 0.14846 0.18300 1.17433 0.81414 0.75049 0.52213 0.88343 0.85251 0.89783 0.16041 0.17165 0.09206 1.17436 0.81412 0.75060 0.54634 0.84522 0.85102 0.92928 0.12598 0.15030 0.19700 1.17455 0.81411 0.79389 0.24814 0.87478 0.81244 0.79295 0.07916 0.11128 0.09676 1.17443 0.81413 0.75613 0.53497 0.84216 0.82782 0.92972 0.07723 0.12734 0.14160 1.17443 0.81418 0.75760 0.51570 0.85597 0.83072 0.91327 0.16915 0.13615 0.02510 1.17440 0.81420 0.75374 0.52992 0.85989 0.84981 0.89927 0.16060 0.20107 0.01078 1.17440 0.81419 0.76931 0.26801 0.83279 0.83366 0.90291 -0.07556 0.12140 -0.08000 1.17465 0.81395 0.80940 0.23957 0.81708 0.72956 0.88964 0.07134 0.18108 0.13520 1.17441 0.81421 0.75374 0.63680 0.87250 0.80782 0.93638 0.21910 0.23652 0.20175 0.50655 0.24185 0.50842 0.22150 0.51232 0.22290 0.51154 0.23266 0.51549 0.25550 0.51556 0.25309 0.48144 0.16514 0.51532 0.25281 0.51009 0.24853 0.50667 0.22792 0.47161 0.14166 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.308556 -0.226718 -0.421737 -0.224185 -0.459617 0.355004 -0.447130 -0.318979 -0.384211 0.201947 -0.225513 -0.192271 -0.253678 0.438893 0.138523 -0.653214 0.251593 0.270080 0.264777 0.255800 0.229008 0.231353 0.353427 0.231873 0.241381 0.265413 0.386734 0.00000 1.22303250e+00 -7.91845276e-01 -6.67094038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1086 -2.0127 -1.6956 4.0730 -102.7117 -96.0475 -82.9350 3.7869 8.6817 -4.1617 -8.8137 -2.1495 10.9631 3.7869 8.6817 -4.1617 76.3767 -112.7769 -4.6328 23.5046 -81.0552 -59.8554 2.2227 -45.8031 -22.5660 4.9362 -4051.4842 -1002.5980 -677.9989 169.2167 426.4591 283.5976 -41.9112 242.1622 15.7419 -786.6271 -753.8608 -317.1043 12.2747 128.2624 67.0799 0 -780.4378294 4.688E-9 7.582E-5 -6.5527378,-1.5980697,8.1508075,2.8154959,6.4546195,-3.0941094 C01 [X(C11H11N1O4)] 1.2230325 -0.7918453 -0.667094 @ 0.000132942 0.000111049 -0.000097608 -0.000106033 0.000165837 0.000187148 -0.000095757 -0.000033258 0.000000276 -0.000040225 -0.000038783 0.000015548 0.000048611 0.000089313 0.000071196 -0.000065484 -0.000110635 0.000118480 -0.000139922 -0.000031344 0.000143865 0.000016601 0.000043020 -0.000023038 -0.000025206 0.000017204 -0.000020424 0.000135526 -0.000255532 -0.000321199 0.000006110 0.000011864 -0.000022453 0.000000081 -0.000002954 0.000033953 0.000004255 0.000009170 -0.000028798 -0.000059069 -0.000033751 0.000085321 0.000148637 0.000023672 0.000009227 -0.000052554 0.000023193 -0.000098341 0.000007938 0.000018555 -0.000025484 -0.000007602 -0.000014448 -0.000031496 0.000027960 -0.000024093 -0.000002769 0.000008179 -0.000006331 0.000013473 0.000004282 0.000001639 -0.000013772 -0.000002165 0.000011701 -0.000002375 -0.000011059 0.000010928 -0.000016737 -0.000003940 0.000010852 -0.000005334 0.000028233 -0.000013995 0.000037355 0.000035796 0.000008201 0.000023627 0.000003863 0.000008926 -0.000029640 210.1219999999999 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000286320 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18127.inp" -scrdir="/scratch/" chk=000286320-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000286320 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000078 0.062864 0.020240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.440440e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1052.2983165675 182 428 182 58 58 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.689695 0.000000 4.706081 2.906898 0.000000 6.238739 3.798041 2.327065 0.000000 2.711050 2.347346 2.774492 3.648361 0.000000 1.423157 4.434380 4.682468 6.542498 3.364469 0.000000 1.468943 2.443157 4.166972 5.632110 2.458382 2.477029 0.000000 2.503802 4.260182 3.886265 6.020866 3.512291 1.415084 2.938849 0.000000 2.393442 5.808093 5.936468 7.740733 4.516636 1.413613 3.710358 2.463231 0.000000 2.521353 1.261498 2.961153 4.128978 1.388803 3.331332 1.538289 3.395860 4.656945 0.000000 3.769193 5.559770 4.667626 6.866711 4.752677 2.435003 4.338978 1.414864 2.825692 4.764647 0.000000 3.698092 6.808600 6.460745 8.400448 5.527609 2.437860 4.891027 2.836433 1.410371 5.723780 2.443738 0.000000 4.240369 6.711336 5.924444 8.019321 5.634579 2.820251 5.150224 2.459435 2.452680 5.775784 1.412626 1.416110 0.000000 4.105812 2.901709 2.407115 2.448013 1.419840 4.595290 3.815205 4.509911 5.689395 2.478328 5.571620 6.551618 6.509716 0.000000 5.022922 2.956880 1.400052 1.249789 2.509425 5.292805 4.490124 4.806933 6.500718 3.041153 5.718912 7.187352 6.855044 1.504434 0.000000 4.931340 4.111413 3.587455 2.935922 2.443099 5.467427 4.862399 5.558068 6.362165 3.650662 6.537785 7.223187 7.310397 1.360168 2.465328 0.000000 2.140701 2.685149 4.273520 6.007267 3.254803 2.641118 1.105488 2.734534 3.900804 2.160924 4.030894 4.893840 4.951986 4.508164 4.883593 5.686366 0.000000 2.057801 2.819798 5.051318 6.239982 3.091743 3.312410 1.103433 3.979760 4.344857 2.158614 5.355935 5.630750 6.057320 4.399560 5.186265 5.306497 1.793884 0.000000 2.791172 3.407769 2.991482 5.198132 3.084709 2.195900 2.676779 1.094586 3.461033 2.768488 2.175626 3.930304 3.445257 3.965445 4.020548 5.166567 2.366214 3.769378 0.000000 2.568289 6.229328 6.674136 8.300142 4.863108 2.166615 3.984396 3.443613 1.094360 5.033609 3.919741 2.192517 3.454284 6.080424 7.072730 6.611091 4.344894 4.370975 4.352810 0.000000 4.665124 5.834882 4.558857 6.809286 5.258630 3.425779 5.005301 2.169786 3.921226 5.227874 1.095572 3.438752 2.178566 5.892236 5.761011 6.912835 4.574924 6.062483 2.489113 5.015232 0.000000 4.562756 7.844500 7.506019 9.387510 6.471295 3.429328 5.840040 3.931937 2.170030 6.726467 3.438747 1.095513 2.182562 7.479150 8.184581 8.042463 5.881990 6.488672 5.025770 2.523693 4.347780 0.000000 2.200976 3.221546 3.544072 4.501482 1.025541 2.838821 2.524668 3.312555 3.780667 2.061578 4.497386 4.846514 5.152724 2.123329 3.363111 2.750936 3.427538 3.128242 3.216967 4.017514 5.172091 5.710314 0.000000 5.335034 7.692606 6.670983 8.772381 6.631254 3.915194 6.222747 3.450169 3.444610 6.803542 2.179943 2.183244 1.094946 7.411379 7.658576 8.178682 5.967445 7.138428 4.346008 4.362843 2.512760 2.517844 6.166557 0.000000 4.802416 4.624418 4.494045 4.018513 2.724507 5.453081 4.942302 5.808029 6.178361 3.972031 6.812639 7.122773 7.415754 2.149436 3.483784 1.094739 5.893260 5.250626 5.585659 6.253479 7.333050 7.847244 2.682744 8.313171 0.000000 5.980594 4.830461 3.904602 2.660338 3.424921 6.428717 5.861460 6.383711 7.318238 4.555928 7.261104 8.083005 8.066229 2.125857 2.650891 1.092540 6.621056 6.326839 5.932478 7.614597 7.519768 8.894996 3.801542 8.865026 1.878601 0.000000 5.594785 3.455440 0.994595 2.401226 3.736306 5.504172 4.954528 4.560329 6.762241 3.769423 5.190843 7.187258 6.507519 3.265387 1.960531 4.357245 4.912419 5.819621 3.605310 7.554727 4.886006 8.239719 4.535163 7.163282 5.336566 4.493207 0.000000 C11H11NO4 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 0 210.1219999999999 AuxInfo=1/0/N:16,13,11,12,8,9,7,14,6,10,15,5,2,3,4,1/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:27OO1OO1NC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s1;s6;s6;s2s5s7;s8;s9;s11s12;s5;s3s4s14;s14;s7;s7;s8;s9;s11;s12;s5;s13;s16;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9292464 0.2933138 0.2715195 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7021 NPrTT= 36415 LenC2= 6380 LenP2D= 21255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 9.76D-04 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -780.090977172300 -780.174616586430 -0.083639414130 -780.252969329726 -0.078352743296 -779.684173649644 0.568795680082 -780.399419073628 -0.715245423984 -780.434362768485 -0.034943694857 -780.437534150363 -0.003171381878 -780.437710091414 -0.000175941050 -780.437730295524 -0.000020204110 -780.437738358234 -0.000008062710 -780.437847499948 -0.000109141714 -780.437847707455 -0.000000207507 -780.437847681556 0.000000025900 -780.437847899684 -0.000000218128 -780.437847920095 -0.000000020411 -780.437847921012 -0.000000000917 -780.437847921015 -0.000000000004 -780.437847921045 -0.000000000030 -780.437847921055 -0.000000000010 -780.437847921 19 7.768030904170e+02 -3.929019736546e+03 1.319480481640e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854143. IVT= 120460 IEndB= 120460 NGot= 939524096 MDV= 800734106 LenX= 800734106 LenY= 800700541 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. MDV= 939523640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141741787. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 8.56D-15 1.19D-09 XBig12= 2.69D+02 8.32D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 8.56D-15 1.19D-09 XBig12= 1.16D+02 2.60D+00. 81 vectors produced by pass 2 Test12= 8.56D-15 1.19D-09 XBig12= 3.21D-01 8.15D-02. 81 vectors produced by pass 3 Test12= 8.56D-15 1.19D-09 XBig12= 2.04D-04 1.88D-03. 66 vectors produced by pass 4 Test12= 8.56D-15 1.19D-09 XBig12= 4.34D-08 2.04D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.19D-09 XBig12= 3.01D-12 1.39D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.19D-09 XBig12= 7.75D-16 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 402 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.489 6.370 122.198 -5.340 10.596 125.042 272.915 14.283 226.004 -25.581 31.841 262.603 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1419.100S 2018-03-27T20:55:34.000+02:00 -18.81670 -18.81156 -18.77267 -18.75472 -14.05448 -10.04910 -10.02088 -9.98208 -9.97735 -9.97681 -9.92646 -9.91858 -9.91841 -9.91734 -9.91544 -9.91246 -1.02368 -0.98752 -0.96571 -0.94345 -0.87752 -0.78557 -0.73809 -0.70173 -0.68776 -0.65826 -0.62697 -0.57804 -0.56222 -0.54796 -0.53581 -0.50218 -0.49781 -0.45600 -0.44587 -0.44066 -0.42573 -0.41580 -0.41389 -0.39902 -0.39649 -0.38520 -0.37899 -0.37108 -0.36320 -0.34941 -0.34394 -0.33492 -0.32188 -0.30612 -0.29331 -0.28856 -0.28085 -0.24095 -0.23801 -0.23124 -0.22456 -0.20772 -0.09745 -0.05031 -0.04710 -0.03967 0.00765 0.02854 0.03877 0.07202 0.08669 0.09297 0.09581 0.10818 0.12148 0.12696 0.12886 0.13440 0.14450 0.14889 0.15301 0.16613 0.17970 0.19086 0.19774 0.21160 0.21746 0.21949 0.22941 0.25288 0.25514 0.26623 0.27110 0.27829 0.28470 0.29444 0.30694 0.31744 0.32583 0.33702 0.34648 0.34899 0.35056 0.35840 0.36213 0.37299 0.37769 0.38809 0.39671 0.39842 0.40887 0.41399 0.42471 0.43089 0.44159 0.45247 0.46724 0.47388 0.47937 0.49525 0.50056 0.53818 0.54004 0.58546 0.59432 0.60226 0.60991 0.61805 0.62586 0.63907 0.64032 0.66634 0.69375 0.71244 0.72623 0.74435 0.79036 0.81027 0.81199 0.81786 0.84548 0.85765 0.87851 0.88853 0.90113 0.91470 0.91672 0.93235 0.94356 0.96539 0.99084 0.99855 1.02824 1.05075 1.07553 1.10509 1.12327 1.14697 1.15436 1.17679 1.22676 1.25248 1.30249 1.32937 1.45036 1.49165 1.57108 1.66095 1.75340 1.78510 22.26471 22.30311 22.41093 22.50190 22.51762 22.54499 22.56214 22.62036 22.64686 22.66209 22.76177 31.48692 41.44669 41.52246 41.54730 41.56034 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 O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.308571 -0.226744 -0.421721 -0.224201 -0.459584 0.355062 -0.447077 -0.319040 -0.384317 0.201959 -0.225549 -0.192243 -0.253659 0.438854 0.138561 -0.653182 0.251584 0.270063 0.264791 0.255854 0.229034 0.231349 0.353414 0.231880 0.241358 0.265415 0.386710 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 O O O O N C C C C C C C C C C C -0.308571 -0.226744 -0.035010 -0.224201 -0.106169 0.355062 0.074569 -0.054249 -0.128463 0.201959 0.003485 0.039106 -0.021779 0.438854 0.138561 -0.146410 0.00000 -1.42544256e+00 -2.38402140e-01 6.92669095e-01 1.60489455e+02 6.37035513e+00 1.22198048e+02 -5.34031233e+00 1.05962547e+01 1.25041757e+02 -6.5478 -0.0005 0.0004 0.0006 5.2720 12.1474 29.4225 35.4055 39.4445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.2414 35.3711 39.3817 59.9684 87.3982 115.5132 150.1993 177.7698 222.8019 260.4391 287.3897 323.1064 361.1018 363.7644 410.5595 492.7414 500.6537 514.1771 522.0273 557.3238 574.3485 608.1816 613.3238 641.5176 657.4081 692.6023 696.0517 747.4643 756.2442 761.6368 782.3044 828.1491 899.2639 907.8786 956.5152 964.7211 980.7118 987.0157 988.8657 1001.3632 1008.1386 1024.9226 1045.4950 1085.2458 1166.4023 1177.3544 1190.0986 1196.0043 1234.1163 1250.3422 1315.1981 1327.2518 1367.5332 1385.6951 1402.6676 1439.2211 1446.1720 1469.6656 1483.8011 1594.8920 1609.1197 1629.7496 1644.9789 1654.6551 3016.7102 3088.0601 3121.1975 3132.3128 3141.1553 3156.3565 3164.6870 3174.3668 3238.7606 3496.0378 3532.1836 6.8418 4.6716 4.2779 8.9249 7.0406 5.4767 6.5884 5.3350 3.6258 4.5516 4.7145 4.8251 3.4146 4.5845 2.9091 3.4720 3.5426 3.2980 3.8685 4.9309 2.3939 2.0829 5.9048 3.8962 1.1497 2.1234 2.4045 2.4179 3.8829 1.8049 2.8461 1.2483 1.4225 3.2313 1.4897 1.3849 5.1561 1.3205 4.9048 2.6072 2.3310 2.0556 2.7985 1.5317 1.2171 1.5390 1.4693 2.1971 1.2726 1.8819 1.3258 1.2668 4.0581 8.4482 1.2743 1.4463 1.5041 1.9333 2.0513 6.2441 6.4559 8.7270 6.9102 7.2625 1.0588 1.1047 1.0628 1.0849 1.0890 1.0927 1.0961 1.1011 1.1157 1.0768 1.0643 0.0034 0.0034 0.0039 0.0189 0.0317 0.0431 0.0876 0.0993 0.1060 0.1819 0.2294 0.2968 0.2623 0.3574 0.2889 0.4967 0.5232 0.5137 0.6211 0.9024 0.4653 0.4539 1.3087 0.9447 0.2928 0.6001 0.6864 0.7959 1.3084 0.6169 1.0262 0.5044 0.6777 1.5692 0.8030 0.7594 2.9219 0.7579 2.8258 1.5403 1.3959 1.2722 1.8023 1.0629 0.9756 1.2569 1.2261 1.8516 1.1420 1.7334 1.3511 1.3148 4.4714 9.5577 1.4772 1.7651 1.8533 2.4602 2.6609 9.3580 9.8488 13.6571 11.0169 11.7152 5.6772 6.2068 6.1000 6.2714 6.3308 6.4137 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