Gaussian 09 GINC-KIMIK2070 CBGUSER 000038315 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10449999999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13417.inp" -scrdir="/scratch/" chk=000038315.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000038315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 3 3 10 13 20 21 13 22 7 8 9 13 14 15 11 16 12 17 11 12 18 19 1.2549 1.2548 1.4199 1.3711 1.0146 1.0144 1.2993 1.0258 1.4913 1.3948 1.3949 1.5241 1.0971 1.0973 1.3948 1.0868 1.395 1.0868 1.395 1.395 1.0871 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 13 13 20 13 7 7 8 6 6 6 13 13 14 6 6 11 6 6 12 3 3 11 8 8 10 9 9 10 4 4 5 3 3 3 4 4 4 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 2 10 10 20 21 21 22 8 9 9 13 14 15 14 15 15 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 5 7 7 122.0236 118.9888 118.9876 121.8494 121.1655 116.9841 108.7197 120.0098 119.9837 120.0065 112.1149 110.4768 110.2913 109.2705 108.5644 105.9141 119.9984 120.7094 119.2922 119.9992 120.7137 119.2871 120.0032 120.0021 119.9947 120.0084 117.9764 122.0152 119.9928 117.9786 122.0286 123.395 117.1717 119.4193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 20 20 21 21 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 3 3 12 12 3 3 11 11 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 11 12 11 12 5 7 5 7 4 7 13 14 15 13 14 15 11 16 11 16 12 17 12 17 4 5 4 5 4 5 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 19 -0.014 -179.9586 179.9758 0.0312 -179.0066 -0.3747 0.6305 179.2625 -0.6953 -179.298 -89.9657 147.893 31.1413 90.0012 -32.1401 -148.8918 179.9726 0.0536 0.0057 -179.9133 -179.9654 -0.0315 0.0015 179.9354 -91.4935 87.1952 31.3326 -149.9786 146.4094 -34.9019 -0.0072 -179.9726 179.913 -0.0525 -0.0072 179.9737 -179.9421 0.0388 -179.9431 0.0208 0.0015 179.9655 179.9503 -0.0297 0.0057 -179.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 132 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4274 LenP2D= 14979. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.18D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00023 0.00205 0.00648 0.01726 0.01861 0.01918 0.01944 0.02103 0.02153 0.02156 0.02157 0.02160 0.02202 0.02283 0.02653 0.03574 0.04888 0.06519 0.09604 0.10254 0.13386 0.14534 0.15757 0.15962 0.15991 0.16034 0.16039 0.17236 0.20914 0.22014 0.22515 0.23554 0.24902 0.24995 0.25006 0.25318 0.26650 0.27882 0.32250 0.33917 0.34050 0.35150 0.35158 0.35188 0.35234 0.35328 0.39029 0.42376 0.42684 0.44160 0.45131 0.45320 0.45816 0.46507 0.46784 0.48183 0.51475 0.71987 0.77435 0.81449 RFO step: Lambda=-2.55770204D-09. 1 2 3 0.00144479 0.00000159 0.00000000 0.00000097 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.44112 2.44202 2.80198 2.64020 1.92486 1.92439 2.48479 1.97037 2.88095 2.68746 2.68184 2.89462 2.09034 2.08380 2.65714 2.07063 2.66403 2.07168 2.67159 2.66599 2.06590 2.06574 2.16347 2.05999 2.05973 2.11076 2.10924 2.05731 1.98309 2.09330 2.11475 2.07508 1.97729 1.92135 1.92495 1.91273 1.84329 1.88053 2.11078 2.07614 2.09627 2.11325 2.08668 2.08320 2.07895 2.07661 2.12762 2.07132 2.12864 2.08323 2.06831 2.12988 2.08499 2.22374 1.99677 2.06266 -0.00071 3.13853 3.13975 -0.00420 -3.05227 0.09419 -0.02940 3.11707 0.00304 3.13960 -0.97988 -3.12837 1.08198 2.17333 0.02484 -2.04800 -3.13116 0.00962 -0.00092 3.13986 3.13153 0.00136 0.00143 -3.12874 -1.13425 2.01173 1.01899 -2.11822 3.04026 -0.09695 -0.00152 3.13830 3.14089 -0.00247 0.00052 -3.13879 3.13072 -0.00860 -3.14043 0.00289 0.00359 -3.13628 3.14092 -0.00289 -0.00309 3.13628 0.00001 0.00001 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00009 0.00002 -0.00008 0.00012 0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00005 -0.00005 -0.00004 -0.00005 -0.00025 -0.00046 -0.00004 -0.00025 0.00004 0.00026 0.00044 0.00033 0.00034 0.00051 0.00040 0.00041 0.00005 0.00004 -0.00001 -0.00003 -0.00005 -0.00003 0.00002 0.00003 -0.00195 -0.00213 -0.00189 -0.00208 -0.00180 -0.00199 0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00008 0.00001 -0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 -0.00017 -0.00017 -0.00015 -0.00016 0.00003 -0.00007 0.00002 -0.00008 0.00001 0.00012 0.00022 0.00021 0.00017 0.00022 0.00021 0.00017 0.00001 0.00003 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00051 -0.00060 -0.00052 -0.00061 -0.00044 -0.00053 -0.00002 0.00000 -0.00004 -0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00003 0.00002 0.00002 -0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00004 0.00002 0.00002 -0.00018 0.00003 -0.00011 0.00018 0.00002 0.00006 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00021 -0.00022 -0.00020 -0.00021 -0.00022 -0.00053 -0.00002 -0.00033 0.00006 0.00038 0.00067 0.00054 0.00051 0.00074 0.00061 0.00058 0.00006 0.00007 0.00000 0.00000 -0.00005 -0.00004 0.00002 0.00003 -0.00245 -0.00273 -0.00241 -0.00269 -0.00224 -0.00252 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 2.44113 2.44204 2.80194 2.64020 1.92484 1.92439 2.48479 1.97037 2.88099 2.68745 2.68184 2.89459 2.09033 2.08380 2.65714 2.07063 2.66401 2.07169 2.67159 2.66600 2.06590 2.06574 2.16346 2.05999 2.05973 2.11076 2.10926 2.05731 1.98311 2.09326 2.11477 2.07510 1.97711 1.92137 1.92484 1.91291 1.84331 1.88060 2.11077 2.07612 2.09630 2.11323 2.08669 2.08321 2.07895 2.07661 2.12762 2.07132 2.12863 2.08323 2.06832 2.12990 2.08497 2.22374 1.99675 2.06269 -0.00092 3.13830 3.13956 -0.00440 -3.05249 0.09366 -0.02942 3.11674 0.00309 3.13997 -0.97921 -3.12783 1.08249 2.17407 0.02545 -2.04742 -3.13110 0.00969 -0.00092 3.13986 3.13148 0.00132 0.00145 -3.12871 -1.13670 2.00900 1.01658 -2.12090 3.03802 -0.09946 -0.00153 3.13828 3.14088 -0.00250 0.00051 -3.13882 3.13069 -0.00864 -3.14043 0.00289 0.00360 -3.13626 3.14094 -0.00286 -0.00309 3.13630 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.006797 0.001445 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.842303e-10 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 1 2 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 3 3 10 13 20 21 13 22 7 8 9 13 14 15 11 16 12 17 11 12 18 19 1.2918 1.2923 1.4827 1.3971 1.0186 1.0183 1.3149 1.0427 1.5245 1.4221 1.4192 1.5318 1.1062 1.1027 1.4061 1.0957 1.4097 1.0963 1.4137 1.4108 1.0932 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 13 13 20 13 7 7 8 6 6 6 13 13 14 6 6 11 6 6 12 3 3 11 8 8 10 9 9 10 4 4 5 3 3 3 4 4 4 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 2 10 10 20 21 21 22 8 9 9 13 14 15 14 15 15 11 16 16 12 17 17 11 12 12 10 18 18 10 19 19 5 7 7 123.9578 118.0285 118.0136 120.9377 120.8505 117.8754 113.6228 119.9372 121.1663 118.8932 113.2901 110.085 110.2915 109.5915 105.6128 107.7466 120.9388 118.9539 120.1072 121.0802 119.5579 119.3587 119.1148 118.9812 121.9039 118.6779 121.9619 119.3601 118.5057 122.0331 119.461 127.411 114.4066 118.1819 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 20 20 21 21 22 22 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 14 14 15 15 6 6 16 16 6 6 17 17 3 3 12 12 3 3 11 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 13 13 13 13 13 13 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 11 12 11 12 5 7 5 7 4 7 13 14 15 13 14 15 11 16 11 16 12 17 12 17 4 5 4 5 4 5 10 18 10 18 10 19 10 19 8 18 8 18 9 19 9 -0.0407 179.8244 179.8945 -0.2404 -174.8825 5.3966 -1.6843 178.5948 0.174 179.8857 -56.1427 -179.2423 61.9929 124.5227 1.423 -117.3418 -179.4025 0.551 -0.0528 179.9007 179.4236 0.0781 0.0822 -179.2633 -64.9877 115.2638 58.3837 -121.3648 174.1939 -5.5546 -0.0873 179.8112 179.9597 -0.1418 0.03 -179.8393 179.3768 -0.4925 -179.9332 0.1656 0.2058 -179.6954 179.9617 -0.1656 -0.1771 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10449999999997 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195329 0.000000 1.254921 1.254830 0.000000 7.769521 7.417161 6.940041 0.000000 7.354834 7.685019 6.866110 2.351405 0.000000 4.941260 4.941336 4.209688 3.292070 3.233452 0.000000 6.403928 6.403916 5.700999 2.472137 2.440550 1.491311 0.000000 4.121898 4.721670 3.714236 4.356241 3.579380 1.394758 2.499999 0.000000 4.721745 4.122017 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13267 0.85889 0.98509 0.92120 1.25475 1.01334 1.05325 0.38279 0.23808 0.36426 1.13267 0.85890 0.98468 0.92071 1.25883 1.00902 1.05456 0.38585 0.23659 0.36550 1.15952 0.83050 0.89838 0.58133 1.02786 0.96091 0.98301 0.17941 0.04544 0.30017 1.15908 0.83135 0.82265 0.70688 1.13677 0.96721 1.05493 0.45035 0.18630 0.31178 1.15981 0.83037 0.89019 0.77237 0.92882 1.06571 0.93285 0.26424 0.33447 0.13702 1.17440 0.81390 0.76667 0.35254 0.90634 0.93627 0.75076 -0.14722 -0.25861 0.17708 1.17416 0.81413 0.72403 0.71505 0.87812 0.96345 0.88502 0.07602 0.28784 0.14223 1.17435 0.81401 0.75460 0.54860 0.91964 0.94808 0.76627 0.06909 0.14735 0.21990 1.17434 0.81402 0.75190 0.53881 0.91997 0.93740 0.78057 0.08524 0.12940 0.23839 1.17427 0.81399 0.76938 0.30689 0.80216 0.96829 0.85807 -0.04915 -0.21693 0.20438 1.17436 0.81401 0.75668 0.54539 0.93309 0.94947 0.74649 0.10759 0.12495 0.20905 1.17435 0.81402 0.75598 0.54317 0.93032 0.94985 0.75015 0.11164 0.13101 0.20679 1.17451 0.81416 0.78352 0.23379 0.80701 0.85156 0.86192 0.15284 0.06872 0.08414 0.51529 0.26916 0.50978 0.23343 0.51559 0.21475 0.52010 0.24488 0.51065 0.20078 0.51128 0.20314 0.49667 0.19639 0.49488 0.18346 0.51778 0.28469 -6.3183 -3.5370 -0.6836 7.2731 -90.2441 -71.8986 -72.0516 13.7528 -7.1608 -2.5224 -12.1793 6.1662 6.0132 13.7528 -7.1608 -2.5224 -108.7747 -14.1384 9.7229 -1.1628 -45.8866 15.1283 -11.6554 0.0026 -5.5499 9.1015 -3471.1281 -476.6594 -222.5982 157.0985 -216.5660 56.2635 -9.8685 -17.3561 -1.9791 -661.0795 -469.5254 -126.6999 -33.3942 -0.2085 2.9489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10449999999997 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281130 0.000000 1.291784 1.292261 0.000000 7.255618 7.338529 6.639332 0.000000 7.809015 8.343602 7.415455 2.431687 0.000000 5.036530 5.036161 4.298509 3.070371 3.504639 0.000000 6.527836 6.532779 5.822946 2.463110 2.444930 1.524532 0.000000 4.184544 4.805943 3.780441 3.674732 3.705400 1.422144 2.551604 0.000000 4.804160 4.183739 3.779158 3.851212 4.796187 1.419169 2.564690 2.446814 0.000000 2.380621 2.380834 1.482744 5.287122 6.006825 2.815765 4.340212 2.425630 2.424047 0.000000 2.779260 3.655148 2.497416 4.777867 5.064701 2.460846 3.851027 1.406098 2.830999 1.413745 0.000000 3.650897 2.774819 2.493170 4.919236 5.920204 2.463139 3.863791 2.834333 1.409744 1.410779 2.469236 0.000000 7.138096 7.391641 6.581804 1.397136 1.314895 2.552872 1.531768 3.103433 3.687379 5.142995 4.432232 4.866249 0.000000 7.154374 6.821131 6.296439 2.732202 3.171048 2.169341 1.106160 3.462967 2.644830 4.839290 4.629407 4.052448 2.169376 0.000000 6.893220 7.056988 6.282478 3.350103 2.453809 2.169364 1.102698 2.870255 3.267264 4.827224 4.193617 4.481085 2.114578 1.784129 0.000000 4.850690 5.781099 4.667610 3.688715 3.118191 2.175285 2.737520 1.095728 3.436031 3.424499 2.173344 3.930001 2.904599 3.807123 2.809686 0.000000 5.773913 4.839783 4.659339 4.011175 5.127473 2.179648 2.771255 3.441144 1.096287 3.418484 3.927239 2.169021 3.946848 2.388268 3.503333 4.341451 0.000000 2.433251 3.975938 2.693078 5.515585 5.592714 3.462265 4.740954 2.190819 3.923848 2.170108 1.093226 3.448093 5.148791 5.608270 4.974556 2.534526 5.020054 0.000000 3.971665 2.428006 2.689104 5.727877 6.909711 3.463966 4.757410 3.927117 2.194792 2.168466 3.449214 1.093142 5.794077 4.758676 5.394738 5.022838 2.527217 4.332581 0.000000 6.879306 6.697408 6.137211 1.018594 3.326895 2.876019 2.608459 3.666138 3.289750 4.832513 4.589282 4.294805 2.110163 2.647097 3.661073 3.968242 3.349169 5.427621 4.985340 0.000000 7.845719 8.053804 7.323209 1.018343 2.723642 4.006548 3.415026 4.414646 4.804141 6.041042 5.455454 5.780788 2.109074 3.704585 4.203035 4.282771 4.986453 6.073686 6.579012 1.744853 0.000000 8.375965 8.999657 8.050037 2.586125 1.042675 4.337210 3.368647 4.429920 5.592074 6.690525 5.710674 6.663827 1.978606 4.012900 3.490417 3.778576 5.923121 6.146450 7.645164 3.591868 2.463994 0.000000 2.1645291 0.3560064 0.3321808 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 4656 NPrTT= 24171 LenC2= 4262 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.11D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.698483742084 -623.714280289467 -0.015796547383 -621.307929788824 2.406350500643 -623.788031390092 -2.480101601268 -623.970829745690 -0.182798355599 -623.898653679596 0.072176066094 -624.021314770601 -0.122661091004 -624.060213742076 -0.038898971475 -624.065881245232 -0.005667503156 -624.071179279263 -0.005298034031 -624.071292461147 -0.000113181884 -624.071299734908 -0.000007273761 -624.071250014966 0.000049719942 -624.071250150420 -0.000000135453 -624.071250200852 -0.000000050432 -624.071250240040 -0.000000039188 -624.071250309451 -0.000000069411 -624.071250317793 -0.000000008342 -624.071250317983 -0.000000000189 -624.071250318051 -0.000000000068 -624.071250318052 -0.000000000001 -624.071250318 21 6.220715783783e+02 -2.941644965721e+03 9.534084173081e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48579989e+00 -1.39154443e+00 -2.68947424e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.018891649 0.048049374 0.004233820 0.018675983 -0.048965142 0.004303141 0.001957146 0.000407750 0.000165454 -0.000652525 -0.025429298 -0.001980838 0.001751388 0.018600768 -0.004421841 -0.012108081 -0.000578557 -0.004531087 -0.014531464 -0.001821174 -0.006372819 0.005572314 0.007986307 0.001086314 0.006799773 -0.005207250 0.002452693 -0.023778625 0.000076726 -0.005091011 -0.001106382 0.019441593 0.000045703 -0.001209420 -0.020649062 0.000324550 0.004676285 0.007501316 -0.007623366 -0.001068373 -0.006027495 -0.002667038 -0.002573854 0.003875903 0.002389955 -0.004088033 0.003153060 -0.000145928 -0.002975556 -0.004840489 -0.001590076 0.007334226 0.000657894 0.001569457 0.007685213 -0.000780044 0.001577143 0.000304635 -0.003147296 -0.001477335 -0.001258837 0.000567780 0.003375134 -0.008297464 0.007127335 0.014377977 0.048965142 0.011812240 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -624.086457723775 -624.086788723306 -0.000330999531 -624.086785132869 0.000003590437 -624.086789927382 -0.000004794513 -624.086790290926 -0.000000363544 -624.086749474667 0.000040816259 -624.086749424590 0.000000050077 -624.086749481898 -0.000000057307 -624.086749551779 -0.000000069882 -624.086749659880 -0.000000108101 -624.086749662952 -0.000000003072 -624.086749663055 -0.000000000103 -624.086749663093 -0.000000000038 -624.086749663 13 6.212066135423e+02 -2.918290695967e+03 9.422626985348e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 402653184 MDV= 341775252 LenX= 341775252 LenY= 341752907 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= 11026 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 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 -18.801212 -18.801008 -14.211968 -14.029695 -13.976527 -9.991972 -9.979087 -9.952897 -9.943883 -9.941928 -9.939343 -9.934238 -9.926117 -1.110082 -0.954655 -0.878826 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13276 0.85882 0.99133 0.93088 1.29647 0.97594 1.01304 0.41617 0.25163 0.34173 1.13276 0.85883 0.99106 0.93072 1.21692 0.99274 1.07626 0.37405 0.26158 0.37616 1.15967 0.83046 0.89546 0.64524 1.00394 0.94305 0.95982 0.18201 0.07595 0.27700 1.15910 0.83135 0.82037 0.71939 1.10073 1.03608 1.00596 0.39791 0.30080 0.24574 1.15986 0.83035 0.89095 0.78468 0.90764 0.97410 1.02695 0.21851 0.29344 0.25775 1.17446 0.81398 0.76149 0.40650 0.89854 0.89780 0.76364 -0.11015 -0.23851 0.13550 1.17421 0.81414 0.72370 0.70276 0.85612 0.95600 0.89234 0.06413 0.27696 0.15808 1.17438 0.81402 0.75168 0.57766 0.91880 0.91771 0.77926 0.06681 0.15257 0.19163 1.17439 0.81404 0.75017 0.57328 0.90989 0.91167 0.79290 0.09300 0.16581 0.23994 1.17440 0.81401 0.76830 0.36816 0.77369 0.94470 0.85442 -0.06172 -0.16815 0.16346 1.17439 0.81404 0.75581 0.56408 0.92131 0.91710 0.77444 0.08539 0.13244 0.20863 1.17439 0.81404 0.75580 0.55836 0.93130 0.91510 0.76573 0.12168 0.12339 0.18806 1.17456 0.81416 0.78319 0.25814 0.83040 0.83323 0.83079 0.12189 0.07876 0.13094 0.51025 0.26226 0.50374 0.23100 0.51108 0.21841 0.51456 0.23835 0.50655 0.20695 0.50673 0.20688 0.49267 0.18915 0.49333 0.18897 0.50518 0.28579 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 O O N N N C C C C C C C C H H H H H H H H H -0.208782 -0.211071 0.027390 -0.617418 -0.344225 0.496747 -0.618426 -0.344512 -0.425074 0.368744 -0.347624 -0.347852 0.143944 0.227491 0.265259 0.270511 0.247086 0.286500 0.286398 0.318184 0.317701 0.209030 0.00000 -1.92046939e+00 -1.07099078e+00 4.27306521e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8813 -2.7222 1.0861 5.6936 -98.1778 -73.7229 -70.8607 8.6927 -12.9829 1.8133 -17.2573 7.1976 10.0597 8.6927 -12.9829 1.8133 -58.4909 -2.5170 16.4622 10.9820 -21.5782 36.2777 -12.6586 -2.8716 3.4645 -8.1351 -3777.3180 -457.6250 -270.4471 171.5553 -313.5420 101.9399 -27.4133 -57.7097 -55.5517 -705.9663 -512.3286 -116.9131 2.2367 -32.1829 28.7419 0 -624.0867497 9.765E-9 5.72E-6 -12.830397,5.3512391,7.4791578,6.4628295,-9.6525018,1.3481715 C01 [X(C8H9N3O2)] -1.9204694 -1.0709908 0.4273065 @ 0.000005610 -0.000000150 -0.000003214 0.000002297 -0.000010540 -0.000004291 -0.000020319 -0.000005964 -0.000006723 0.000001979 -0.000004067 0.000006593 0.000003018 0.000002638 0.000005676 0.000003384 0.000001601 0.000006749 -0.000007440 -0.000003519 -0.000006867 -0.000005323 -0.000006927 -0.000001833 0.000005241 -0.000002294 0.000000717 0.000017277 0.000001732 0.000003151 -0.000000019 -0.000002258 0.000000424 -0.000010078 -0.000004672 -0.000007537 0.000000635 0.000015167 -0.000002849 -0.000000596 0.000000618 0.000002805 -0.000001024 0.000005645 0.000008029 0.000003958 0.000001229 0.000002220 -0.000004045 0.000000842 -0.000003373 0.000003281 -0.000003037 -0.000001427 -0.000001623 -0.000001815 -0.000001905 -0.000000995 0.000008578 -0.000002607 0.000002356 0.000001582 -0.000000004 0.000002427 0.000005613 0.000006269 170.10449999999997 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000038315 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10449999999997 0 1 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26942.inp" -scrdir="/scratch/" chk=000038315-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 000038315 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000087 0.000033 0.081156 0.027310 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.728608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.7346452172 148 348 148 47 47 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 22 22 22 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 0 170.10449999999997 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281129 0.000000 1.291784 1.292261 0.000000 7.255619 7.338530 6.639332 0.000000 7.809015 8.343602 7.415455 2.431686 0.000000 5.036530 5.036161 4.298508 3.070372 3.504639 0.000000 6.527836 6.532779 5.822946 2.463110 2.444930 1.524533 0.000000 4.184545 4.805944 3.780441 3.674732 3.705400 1.422144 2.551604 0.000000 4.804160 4.183739 3.779157 3.851212 4.796187 1.419169 2.564690 2.446814 0.000000 2.380620 2.380834 1.482743 5.287122 6.006826 2.815766 4.340213 2.425631 2.424048 0.000000 2.779261 3.655148 2.497416 4.777867 5.064701 2.460845 3.851027 1.406098 2.830998 1.413745 0.000000 3.650897 2.774819 2.493169 4.919236 5.920205 2.463139 3.863792 2.834333 1.409744 1.410779 2.469235 0.000000 7.138097 7.391641 6.581804 1.397136 1.314894 2.552872 1.531768 3.103433 3.687379 5.142996 4.432231 4.866249 0.000000 7.154374 6.821131 6.296439 2.732201 3.171048 2.169341 1.106159 3.462967 2.644830 4.839291 4.629406 4.052448 2.169376 0.000000 6.893220 7.056988 6.282478 3.350104 2.453809 2.169364 1.102699 2.870254 3.267264 4.827224 4.193616 4.481085 2.114578 1.784130 0.000000 4.850690 5.781099 4.667610 3.688715 3.118191 2.175285 2.737521 1.095729 3.436031 3.424500 2.173345 3.930002 2.904599 3.807123 2.809686 0.000000 5.773913 4.839784 4.659339 4.011176 5.127473 2.179648 2.771255 3.441144 1.096288 3.418485 3.927239 2.169021 3.946848 2.388268 3.503333 4.341452 0.000000 2.433251 3.975938 2.693078 5.515585 5.592715 3.462265 4.740954 2.190819 3.923848 2.170108 1.093226 3.448093 5.148791 5.608270 4.974556 2.534526 5.020054 0.000000 3.971666 2.428007 2.689104 5.727877 6.909711 3.463965 4.757410 3.927117 2.194792 2.168466 3.449214 1.093142 5.794077 4.758676 5.394737 5.022838 2.527217 4.332581 0.000000 6.879306 6.697408 6.137211 1.018594 3.326895 2.876020 2.608459 3.666138 3.289750 4.832514 4.589282 4.294805 2.110163 2.647097 3.661074 3.968242 3.349170 5.427622 4.985340 0.000000 7.845719 8.053803 7.323208 1.018342 2.723642 4.006548 3.415026 4.414646 4.804141 6.041042 5.455453 5.780787 2.109075 3.704584 4.203036 4.282771 4.986453 6.073686 6.579011 1.744853 0.000000 8.375966 8.999657 8.050037 2.586125 1.042675 4.337210 3.368647 4.429920 5.592074 6.690526 5.710674 6.663828 1.978606 4.012899 3.490418 3.778576 5.923121 6.146451 7.645164 3.591868 2.463995 0.000000 C8H9N3O2 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 0 170.10449999999997 AuxInfo=1/0/N:8,9,11,12,7,6,10,13,5,4,3,1,2/E:(1,2)(3,4)(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.2,12.1,13.1/rA:22O1O1NNN2C3CC3C3C3C3C3C3HHHHHHHHH/rB:;s1s2;;;;s6;s6;s6;s3;s8s10;s9s10;s4s5s7;s7;s7;s8;s9;s11;s12;s4;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.1645295 0.3560064 0.3321808 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= 4656 NPrTT= 24171 LenC2= 4262 LenP2D= 14891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.11D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -623.711792452627 -623.732399978507 -0.020607525880 -621.275970198459 2.456429780048 -623.762017325089 -2.486047126630 -623.957351411703 -0.195334086614 -623.958616446200 -0.001265034497 -624.007641413930 -0.049024967730 -624.049192158612 -0.041550744682 -624.070535581457 -0.021343422844 -624.086229083432 -0.015693501975 -624.086702710729 -0.000473627297 -624.086727121050 -0.000024410321 -624.086729053374 -0.000001932324 -624.086755760195 -0.000026706821 -624.086754311669 0.000001448527 -624.086755931768 -0.000001620100 -624.086756081941 -0.000000150172 -624.086756160377 -0.000000078436 -624.086756174087 -0.000000013710 -624.086756175818 -0.000000001731 -624.086756175942 -0.000000000124 -624.086756175954 -0.000000000012 -624.086756176 22 6.212065066830e+02 -2.918290536587e+03 9.422626285113e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452395. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 4.36D+02 1.42D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 5.08D+02 6.28D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 9.08D-01 1.11D-01. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 7.66D-04 4.43D-03. 51 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 1.66D-07 4.30D-05. 9 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 1.71D-11 6.05D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 4.35D-15 8.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.454 -6.928 117.359 -12.238 4.000 68.490 313.044 -23.839 311.020 -43.126 21.051 116.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.200S Sat May 6 06:55:34 2017 -18.80121 -18.80101 -14.21197 -14.02969 -13.97653 -9.99197 -9.97909 -9.95290 -9.94389 -9.94193 -9.93934 -9.93424 -9.92612 -1.11008 -0.95466 -0.87883 -0.82240 -0.78729 -0.75741 -0.71101 -0.69332 -0.62556 -0.58458 -0.55170 -0.53613 -0.50084 -0.49710 -0.47960 -0.46945 -0.45878 -0.44171 -0.42741 -0.42120 -0.40726 -0.38644 -0.37311 -0.35301 -0.34558 -0.33113 -0.31626 -0.27087 -0.26000 -0.25780 -0.25574 -0.23925 -0.21677 -0.21453 -0.13957 -0.07107 -0.05281 -0.01851 0.03450 0.05417 0.06847 0.08244 0.09342 0.09920 0.11026 0.12663 0.13513 0.13903 0.15098 0.15363 0.15924 0.16438 0.18547 0.19171 0.20997 0.22666 0.24988 0.25927 0.27958 0.29091 0.29925 0.31103 0.31478 0.32310 0.32706 0.33503 0.34894 0.35836 0.36641 0.36942 0.38005 0.39063 0.39374 0.40559 0.41120 0.42817 0.44082 0.45548 0.46739 0.48953 0.50234 0.50996 0.53338 0.53878 0.53980 0.56212 0.57534 0.59060 0.60587 0.62866 0.63656 0.67168 0.67878 0.69209 0.71873 0.73269 0.77663 0.81875 0.82359 0.85717 0.87615 0.88532 0.90315 0.93040 0.93663 0.96302 0.98433 1.01180 1.01905 1.02995 1.04414 1.14342 1.17892 1.20081 1.24260 1.32454 1.36050 1.40279 1.43387 1.47057 1.54098 1.73854 22.24801 22.46938 22.51709 22.54721 22.59681 22.64454 22.68790 22.74618 31.34066 31.43081 31.52908 41.44724 41.55179 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 O O N N N C C C C C C C C H H H H H H H H H -0.208773 -0.211072 0.027424 -0.617452 -0.344215 0.496665 -0.618412 -0.344391 -0.425044 0.368671 -0.347645 -0.347853 0.143957 0.227497 0.265252 0.270471 0.247091 0.286505 0.286401 0.318191 0.317699 0.209031 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N N C C C C C C C C -0.208773 -0.211072 0.027424 0.018438 -0.135184 0.496665 -0.125663 -0.073920 -0.177953 0.368671 -0.061140 -0.061452 0.143957 0.00000 1.86308222e+00 9.00490580e-01 8.57791327e-01 1.71454387e+02 -6.92831507e+00 1.17358550e+02 -1.22376157e+01 4.00035357e+00 6.84900632e+01 -8.5943 -5.2025 0.0005 0.0007 0.0008 9.0817 13.6570 27.7598 62.6425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7997 27.7402 62.6319 70.4795 134.6164 199.3331 285.5582 310.9737 349.2979 407.4380 413.3819 422.9956 453.3803 470.0087 500.0506 510.2991 567.5015 626.3516 658.6686 678.2848 726.7048 775.1585 816.6103 845.9063 856.5112 861.2338 890.2547 934.7654 988.5209 1003.7964 1006.7629 1053.5460 1085.3597 1092.5773 1108.0450 1173.3640 1180.9150 1205.9517 1222.3623 1287.0128 1307.3145 1362.6846 1373.9122 1401.8341 1420.8716 1460.2878 1480.6237 1594.6976 1605.0915 1619.4106 1644.1994 3008.0904 3081.3544 3134.5881 3144.5750 3180.8631 3183.1273 3310.2426 3523.6807 3669.2390 4.7217 5.0184 6.8496 5.8065 5.5982 6.4512 5.6605 5.8439 3.5972 2.3214 1.9662 1.5069 1.1965 2.9908 3.6521 4.1218 3.7631 6.8088 5.2811 4.7643 4.4273 6.7141 3.5908 1.3749 1.7080 1.5031 2.4423 1.8220 1.3579 1.3580 3.0609 1.4733 1.5525 3.2495 1.3262 1.1602 1.3274 2.6354 5.9462 1.4253 1.3744 5.6608 4.2291 7.8181 3.1876 1.1328 2.2877 7.6398 4.9353 1.7083 2.4371 1.0625 1.0989 1.0906 1.0910 1.0942 1.0954 1.0759 1.0451 1.1038 0.0005 0.0023 0.0158 0.0170 0.0598 0.1510 0.2720 0.3330 0.2586 0.2270 0.1980 0.1589 0.1449 0.3893 0.5380 0.6324 0.7140 1.5738 1.3499 1.2914 1.3775 2.3770 1.4108 0.5797 0.7382 0.6569 1.1405 0.9380 0.7818 0.8062 1.8279 0.9635 1.0776 2.2854 0.9594 0.9411 1.0907 2.2582 5.2347 1.3909 1.3840 6.1933 4.7035 9.0520 3.7916 1.4232 2.9549 11.4470 7.4914 2.6396 3.8818 5.6644 6.1475 6.3135 6.3561 6.5228 6.5390 6.9461 7.6455 8.7560 11.5832 2.9267 0.6876 0.1006 1.6309 4.3282 3.4605 1.0441 0.9963 21.1180 27.9164 58.7777 237.6839 8.3762 10.6376 10.2393 5.2105 1.0716 3.2321 24.3210 12.2217 19.3429 20.1857 62.9109 37.5788 15.7750 17.3699 8.7131 2.1478 0.2980 4.3389 20.8815 100.5616 20.9281 14.9197 19.1042 70.7523 1.8857 290.4330 4.1986 1.8148 136.5749 54.0715 2.8390 54.4040 21.9098 8.4434 16.5516 112.7664 38.6004 215.2817 16.9453 4.8238 11.4590 1.6218 0.0815 3.1425 32.0146 18.0824 17.4382 8 8 7 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