Gaussian 09 GINC-KIMIK2022 CBGUSER 000190046 EM64L-G09RevD.01 23-Oct-2017 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 216.10669999999988 0 1 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2036.inp" -scrdir="/scratch/" chk=000190046.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 000190046 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 16 12 14 13 15 13 7 14 7 8 10 9 17 18 11 19 20 12 21 22 13 23 24 25 26 16 27 28 29 30 31 32 1.4522 1.3844 1.3787 1.4526 1.2071 1.2015 1.2067 1.3346 1.493 1.4857 1.5343 1.118 1.1106 1.5307 1.1115 1.1104 1.5375 1.1127 1.1201 1.5042 1.1124 1.1133 1.1061 1.1048 1.4865 1.0951 1.0952 1.0939 1.1027 1.1017 1.1028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 13 7 7 8 4 6 6 6 9 9 17 8 8 8 11 11 19 6 6 6 12 12 21 9 9 9 13 13 23 1 1 1 10 10 25 2 2 3 1 1 5 2 2 2 27 27 28 14 14 14 30 30 31 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 8 10 10 6 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 3 11 11 5 16 16 27 28 29 28 29 29 30 31 32 31 32 32 118.34 116.9314 124.7132 117.1327 118.1271 118.4753 111.2642 108.0614 109.3571 110.2404 111.0773 106.689 110.7552 110.6497 110.084 109.7604 109.8419 105.6262 110.9244 110.0062 109.8849 109.9747 109.4307 106.5202 110.6379 111.1815 111.0334 108.4365 110.1669 105.2263 109.246 101.5682 109.3075 113.5384 112.128 110.4835 122.0078 108.1245 129.865 121.5422 108.5579 129.8972 102.6717 110.1599 108.9431 111.9656 112.0056 110.775 110.6426 110.9455 112.5882 106.9951 107.4913 107.9433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 14 14 14 12 12 15 15 13 13 13 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 9 9 23 23 24 24 1 1 1 5 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 14 14 13 13 15 15 15 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 10 25 26 5 16 3 11 27 28 29 4 4 9 17 18 9 17 18 12 21 22 12 21 22 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 30 31 32 30 31 32 71.5722 -168.2132 -51.4571 -4.3005 176.2438 -0.9553 178.4979 169.2898 49.8864 -71.8149 -0.41 -178.4778 -101.4457 19.7112 135.4789 76.6044 -162.2386 -46.4709 75.6457 -162.4555 -45.4876 -102.5534 19.3455 136.3134 175.0305 -63.0184 53.3591 55.1576 177.1086 -66.5138 -62.8856 59.0655 175.443 172.6943 52.1389 -64.6546 50.2237 -70.3317 172.8748 -65.4921 173.9524 57.159 156.5 43.9327 -82.1661 34.5828 -77.9846 155.9167 -82.0995 165.3331 39.2344 153.0566 -27.5475 -84.7658 94.6301 29.9021 -150.702 -116.8654 124.5378 3.4387 63.7393 -54.8575 -175.9566 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 7062 LenP2D= 22714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.65D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 55 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00013 0.00063 0.00125 0.00194 0.00240 0.00268 0.00301 0.00454 0.00549 0.00883 0.02032 0.02087 0.03622 0.03776 0.03935 0.04287 0.04424 0.04543 0.04753 0.04858 0.05242 0.05334 0.05407 0.05538 0.05718 0.06698 0.07579 0.08004 0.09290 0.09395 0.09907 0.10239 0.10563 0.11704 0.11923 0.12418 0.12900 0.13057 0.13608 0.15772 0.15984 0.16053 0.16203 0.16335 0.16587 0.20309 0.21164 0.21678 0.22210 0.22874 0.23602 0.24829 0.25358 0.25534 0.25851 0.26265 0.27038 0.28931 0.29083 0.30037 0.30543 0.31602 0.31833 0.32102 0.32184 0.32346 0.32430 0.32565 0.32597 0.32716 0.32837 0.32999 0.33208 0.33392 0.33515 0.33641 0.34141 0.34265 0.34348 0.34576 0.36130 0.37292 0.38707 0.42271 0.47104 0.49329 0.62194 0.81365 0.96802 1.00996 RFO step: Lambda=-2.70313491D-09. 1 2 0.00052742 0.00000023 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.80890 2.66301 2.63893 2.80611 2.36633 2.43294 2.36100 2.62933 2.79735 2.77792 2.92459 2.09340 2.08943 2.91567 2.08743 2.08638 2.92121 2.09152 2.08382 2.87474 2.09813 2.08596 2.08104 2.08611 2.85587 2.07622 2.08387 2.08426 2.08881 2.07853 2.08134 2.03066 2.01894 2.11967 2.01143 2.14957 1.98921 1.98149 1.86296 1.87940 1.90345 1.93470 1.89907 1.93113 1.93552 1.90308 1.90553 1.91544 1.87219 1.96246 1.91613 1.86614 1.90201 1.91347 1.90272 1.95505 1.92394 1.95097 1.86827 1.90249 1.85881 1.90772 1.81421 1.91948 1.95667 1.93064 1.93169 2.14702 1.93083 2.20515 2.14315 1.92450 2.21527 1.82814 1.92216 1.92469 1.94104 1.94187 1.90514 1.90894 1.91494 1.93571 1.89433 1.87877 1.93026 1.49814 -2.69308 -0.62459 -0.02659 3.09175 -0.01285 3.10906 -3.13264 1.06193 -1.04175 0.04566 3.11356 -1.43602 0.66174 2.69846 1.78521 -2.40022 -0.36349 1.95391 -2.20872 -0.14701 -1.26279 0.85776 2.91948 3.04913 -1.11684 0.94087 0.97446 3.09169 -1.13380 -1.11601 1.00121 3.05891 2.96756 0.88927 -1.17457 0.83271 -1.24559 2.97376 -1.21472 2.99017 0.92633 2.98686 0.98489 -1.18036 0.85827 -1.14370 2.97424 -1.22295 3.05827 0.89302 2.69306 -0.46902 -1.47932 1.64179 0.52472 -2.63736 -1.40823 2.79892 0.66131 1.70892 -0.36713 -2.50474 0.00001 0.00000 -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 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0.00001 0.00003 0.00002 0.00001 0.00003 0.00006 0.00007 0.00007 0.00007 0.00008 0.00007 0.00006 0.00007 0.00006 -0.00004 -0.00002 -0.00005 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00006 -0.00056 -0.00052 -0.00060 -0.00056 -0.00056 -0.00051 -0.00074 -0.00057 -0.00077 -0.00096 -0.00079 -0.00099 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00004 -0.00002 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-0.00004 -0.00005 0.00001 0.00001 0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00010 0.00003 0.00007 -0.00008 -0.00004 0.00011 -0.00002 -0.00001 -0.00001 -0.00014 -0.00036 0.00002 0.00005 -0.00005 -0.00007 -0.00006 0.00005 0.00001 -0.00003 -0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00002 0.00005 0.00000 -0.00002 0.00001 0.00004 0.00000 0.00003 0.00004 0.00000 0.00003 0.00005 0.00001 0.00004 0.00012 0.00016 0.00013 0.00014 0.00018 0.00016 0.00012 0.00016 0.00014 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00091 -0.00087 -0.00098 -0.00094 -0.00092 -0.00088 -0.00082 -0.00068 -0.00089 -0.00106 -0.00092 -0.00113 2.80895 2.66301 2.63891 2.80613 2.36636 2.43295 2.36100 2.62934 2.79734 2.77792 2.92460 2.09341 2.08943 2.91569 2.08743 2.08638 2.92121 2.09152 2.08381 2.87472 2.09813 2.08596 2.08103 2.08611 2.85586 2.07621 2.08386 2.08426 2.08884 2.07852 2.08133 2.03064 2.01895 2.11965 2.01143 2.14960 1.98920 1.98152 1.86296 1.87939 1.90342 1.93469 1.89908 1.93113 1.93552 1.90308 1.90550 1.91545 1.87222 1.96247 1.91614 1.86615 1.90198 1.91345 1.90274 1.95501 1.92389 1.95098 1.86828 1.90252 1.85885 1.90771 1.81419 1.91946 1.95669 1.93065 1.93169 2.14702 1.93087 2.20510 2.14314 1.92447 2.21530 1.82813 1.92215 1.92467 1.94106 1.94188 1.90515 1.90884 1.91496 1.93579 1.89425 1.87873 1.93037 1.49812 -2.69309 -0.62460 -0.02673 3.09138 -0.01283 3.10912 -3.13269 1.06187 -1.04180 0.04571 3.11357 -1.43605 0.66169 2.69842 1.78523 -2.40022 -0.36349 1.95394 -2.20870 -0.14696 -1.26280 0.85774 2.91948 3.04917 -1.11683 0.94090 0.97450 3.09169 -1.13376 -1.11596 1.00122 3.05895 2.96768 0.88943 -1.17443 0.83285 -1.24541 2.97392 -1.21460 2.99033 0.92647 2.98686 0.98490 -1.18037 0.85827 -1.14369 2.97422 -1.22294 3.05829 0.89302 2.69215 -0.46989 -1.48030 1.64085 0.52380 -2.63823 -1.40905 2.79823 0.66042 1.70786 -0.36805 -2.50586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002871 0.000527 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.651277e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 14 15 15 15 16 16 16 12 14 13 15 13 7 14 7 8 10 9 17 18 11 19 20 12 21 22 13 23 24 25 26 16 27 28 29 30 31 32 1.4864 1.4092 1.3965 1.4849 1.2522 1.2875 1.2494 1.3914 1.4803 1.47 1.5476 1.1078 1.1057 1.5429 1.1046 1.1041 1.5458 1.1068 1.1027 1.5212 1.1103 1.1038 1.1012 1.1039 1.5113 1.0987 1.1027 1.1029 1.1054 1.0999 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 12 13 7 7 8 4 6 6 6 9 9 17 8 8 8 11 11 19 6 6 6 12 12 21 9 9 9 13 13 23 1 1 1 10 10 25 2 2 3 1 1 5 2 2 2 27 27 28 14 14 14 30 30 31 1 2 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 14 15 8 10 10 6 9 17 18 17 18 18 11 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 10 25 26 25 26 26 3 11 11 5 16 16 27 28 29 28 29 29 30 31 32 31 32 32 116.3482 115.6768 121.4483 115.2467 123.1615 113.9731 113.5312 106.7395 107.6815 109.0598 110.8503 108.8087 110.6457 110.8971 109.0384 109.1786 109.7465 107.2688 112.4405 109.7861 106.922 108.977 109.6337 109.018 112.016 110.2337 111.7822 107.0438 109.0046 106.5021 109.3041 103.9465 109.9779 112.109 110.6177 110.6774 123.015 110.6284 126.3458 122.7936 110.2656 126.9256 104.7446 110.1317 110.2767 111.2132 111.2608 109.1564 109.3742 109.7178 110.9082 108.537 107.6456 110.596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 14 14 14 12 12 15 15 13 13 13 8 10 7 7 7 10 10 10 7 7 7 8 8 8 6 6 6 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 9 9 23 23 24 24 1 1 1 5 5 1 1 1 1 1 2 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 12 12 12 14 14 13 13 15 15 15 7 7 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 10 25 26 5 16 3 11 27 28 29 4 4 9 17 18 9 17 18 12 21 22 12 21 22 11 19 20 11 19 20 11 19 20 13 23 24 13 23 24 13 23 24 1 25 26 1 25 26 1 25 26 2 3 2 3 2 3 30 31 32 30 31 85.8371 -154.3024 -35.7863 -1.5237 177.1441 -0.7363 178.1363 -179.4871 60.8443 -59.6878 2.6162 178.3937 -82.2776 37.9149 154.6104 102.2853 -137.5222 -20.8267 111.9506 -126.5506 -8.4232 -72.3526 49.1462 167.2736 174.7021 -63.99 53.9077 55.8327 177.1405 -64.9617 -63.9428 57.3651 175.2628 170.0288 50.9513 -67.2978 47.7105 -71.367 170.3839 -69.5986 171.3239 53.0748 171.1344 56.4299 -67.6295 49.1752 -65.5293 170.4114 -70.0697 175.2259 51.1665 154.3007 -26.873 -84.7586 94.0677 30.0643 -151.1094 -80.6854 160.366 37.89 97.9137 -21.0348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.512856 0.000000 5.674682 2.263204 0.000000 5.577240 6.629685 6.371185 0.000000 2.262917 9.428708 7.785738 5.987471 0.000000 3.712281 6.086286 5.299142 2.180358 4.381202 0.000000 4.482243 6.841913 6.209314 1.201511 4.787630 1.334628 0.000000 4.492643 4.834341 4.391547 2.763015 5.548011 1.492997 2.505935 0.000000 4.414296 3.637138 2.914573 3.625608 6.005752 2.498958 3.429853 1.534334 0.000000 2.438161 6.824561 5.609546 3.512545 2.998445 1.485689 2.407709 2.554935 3.233398 0.000000 5.746490 2.335291 2.459129 4.672946 7.412531 3.848092 4.730139 2.522249 1.530685 4.634447 0.000000 1.452201 6.925547 5.349361 4.168514 2.717944 2.490509 3.100821 3.481085 3.537886 1.537473 5.020356 0.000000 6.139244 1.378691 1.207107 5.846567 8.084907 4.993955 5.859981 3.851017 2.495711 5.576235 1.504177 5.605196 0.000000 1.384449 8.825247 7.017722 6.305892 1.206722 4.492233 5.128094 5.446323 5.626552 3.052540 6.965206 2.436055 7.454008 0.000000 8.338674 1.452645 2.690242 7.914730 10.393446 7.349002 8.098168 6.178576 4.861207 7.975277 3.700705 7.882926 2.413535 9.680850 0.000000 2.331576 9.460668 7.494345 7.715712 2.442718 5.808118 6.554433 6.579201 6.587090 4.364760 7.788530 3.701450 8.087261 1.486476 10.173145 0.000000 5.537992 4.896863 4.935014 2.392366 6.440395 2.124610 2.626020 1.117999 2.188837 3.456982 2.739084 4.416188 4.175348 6.452200 6.308447 7.643362 0.000000 4.625971 5.117183 4.689601 3.654843 5.577018 2.135811 3.288035 1.110611 2.193920 2.735855 2.811058 3.887375 4.151207 5.450141 6.462770 6.463917 1.787884 0.000000 3.597162 4.004066 2.641279 4.355859 5.425025 2.791851 3.884329 2.189175 1.111511 2.983143 2.174599 3.015019 2.669972 4.867163 5.038087 5.677039 3.116378 2.540972 0.000000 4.606765 3.822808 3.102199 3.315021 6.200262 2.707199 3.260369 2.181126 1.110411 3.563794 2.174821 3.552514 2.792001 5.862159 4.931114 6.893234 2.572387 3.110576 1.770134 0.000000 2.520830 6.599070 5.358094 4.304353 3.291034 2.139303 3.316337 2.614381 3.229027 1.112732 4.421800 2.184222 5.339726 3.114723 7.735287 4.170162 3.629866 2.366783 2.802050 3.859601 0.000000 2.881629 7.894236 6.728917 3.788097 2.506147 2.143380 2.625532 3.384773 4.286107 1.120144 5.657852 2.182745 6.670867 2.988539 9.074904 4.381068 4.117202 3.459561 4.099085 4.575761 1.789341 0.000000 5.969076 2.792626 3.007534 5.210823 7.535736 4.154556 5.184512 2.727624 2.193362 4.799192 1.112378 5.400236 2.135006 7.085773 4.115326 7.825763 2.986565 2.557273 2.601621 3.107305 4.353953 5.759988 0.000000 6.596696 2.408912 3.274777 4.473003 8.122307 4.168688 4.809849 2.825337 2.192188 5.220125 1.113300 5.703252 2.157925 7.789895 3.844252 8.718322 2.580192 3.245658 3.106294 2.513273 5.142480 6.165607 1.768422 0.000000 1.994163 6.043561 4.391384 4.208075 3.756348 2.688197 3.350093 3.313679 2.908113 2.223899 4.342418 1.106140 4.727807 3.267871 6.917341 4.303531 4.238920 3.869395 2.321668 2.772701 2.692027 3.122206 4.871206 5.056996 0.000000 2.095310 7.721871 6.193702 4.163462 2.626087 2.959261 3.098470 4.189907 4.333458 2.205437 5.855133 1.104770 6.443549 2.666958 8.663684 4.015341 4.974064 4.721257 3.958115 4.128114 3.088935 2.428979 6.328932 6.422788 1.816407 0.000000 9.311361 2.001867 3.725683 8.369127 11.314069 8.026007 8.687695 6.801863 5.587156 8.781824 4.326571 8.766510 3.256283 10.653371 1.095145 11.202423 6.769381 7.105011 5.914109 5.608660 8.576095 9.860791 4.716191 4.208039 7.812063 9.512305 0.000000 8.092291 2.099110 2.551413 7.896802 10.205993 7.366676 8.042908 6.358879 4.924393 7.937833 4.039776 7.643488 2.638975 9.462438 1.095206 9.938522 6.558902 6.773638 5.013450 4.794266 7.798355 9.048521 4.651984 4.251254 6.609508 8.346101 1.815515 0.000000 8.427575 2.082939 2.835322 8.560410 10.519761 7.752705 8.632759 6.557939 5.261283 8.226355 4.087016 8.145023 2.775478 9.731313 1.093944 10.083967 6.802810 6.682113 5.263919 5.503804 7.850295 9.327644 4.262312 4.424566 7.215136 9.006776 1.814897 1.801698 0.000000 3.061768 10.311365 8.281294 8.363046 2.845148 6.593466 7.197643 7.473157 7.445221 5.174269 8.696830 4.338926 8.936218 2.140375 10.967118 1.102679 8.514692 7.444568 6.546462 7.636761 5.132432 5.103843 8.809221 9.608367 4.930545 4.413253 12.004162 10.650789 10.902736 0.000000 3.114325 9.960689 8.077022 8.218317 2.804367 6.236487 7.046720 6.945631 7.097831 4.761859 8.223600 4.418083 8.605114 2.143395 10.716436 1.101680 8.000110 6.664257 6.207942 7.535804 4.392661 4.652283 8.119085 9.160578 5.095870 4.802749 11.738629 10.574669 10.559478 1.771933 0.000000 2.370034 8.855622 6.797600 7.921482 3.313369 5.952427 6.818598 6.520747 6.296299 4.598744 7.378741 3.820812 7.498403 2.164471 9.454355 1.102753 7.622548 6.404337 5.288548 6.623376 4.284023 4.867019 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0.000000 2.801878 8.149268 6.979992 3.677886 2.818960 2.078591 2.399068 3.458696 4.435325 1.102708 5.839678 2.179703 6.924034 3.042640 9.345325 4.358288 4.054818 3.660306 4.388314 4.600782 1.798984 0.000000 6.168610 2.837380 2.999651 4.949808 7.808133 4.146663 5.124442 2.719440 2.190482 4.971803 1.110281 5.077045 2.130030 7.460733 4.170846 8.537326 2.966224 2.557044 2.592748 3.097582 4.963550 5.992104 0.000000 7.074492 2.462920 3.290760 4.131550 8.308413 4.209312 4.735577 2.871100 2.205226 5.424218 1.103843 5.763964 2.150888 8.214720 3.929155 9.466401 2.620888 3.302216 3.099852 2.501761 5.635964 6.270152 1.774104 0.000000 2.052111 6.289143 4.660765 4.800899 3.759806 2.776988 3.943787 3.019941 3.115115 2.209924 4.283161 1.101237 4.931500 3.289479 7.253621 4.412149 4.118738 2.842774 2.367276 3.728065 2.575881 3.108747 4.263089 5.169488 0.000000 2.132906 7.259409 5.526303 4.450275 2.459762 2.841400 3.434002 3.748741 3.841894 2.193190 5.295919 1.103923 5.890921 2.596276 8.173738 4.034536 4.716267 4.004505 3.241646 3.965964 3.091954 2.472616 5.578532 6.036286 1.813808 0.000000 10.262248 2.059751 3.801771 8.122876 11.611236 8.240978 8.767248 6.983227 5.750086 9.271466 4.458057 9.070502 3.316992 11.445219 1.098686 12.579571 6.982629 7.229714 5.999092 5.843919 9.543398 10.183959 4.786776 4.385235 8.213120 9.156848 0.000000 9.361822 2.132652 2.725567 7.427628 10.492807 7.543174 7.989085 6.496494 5.052604 8.518307 4.142768 8.138960 2.735862 10.430064 1.102735 11.608324 6.677800 6.892656 5.120676 4.954454 8.966653 9.362685 4.749173 4.313065 7.340899 8.041822 1.816567 0.000000 9.159722 2.134633 2.720796 8.089271 10.633980 7.762184 8.483406 6.571614 5.246042 8.564633 4.120193 8.106873 2.729826 10.358949 1.102944 11.382828 6.853101 6.677455 5.167804 5.519307 8.823905 9.531780 4.305359 4.500318 7.156334 8.211045 1.817256 1.797424 0.000000 2.826116 10.786122 8.868533 8.481549 3.046467 6.536257 7.274792 7.367952 7.703168 5.182711 8.906740 4.172677 9.410812 2.148028 11.560060 1.105352 8.362656 7.069184 6.913258 8.123342 5.276714 5.156989 8.788291 9.793234 4.629924 4.321646 12.585188 11.549917 11.274285 0.000000 3.319217 11.624684 9.858657 8.338775 2.659255 6.551394 7.063318 7.624169 8.228027 5.132893 9.545120 4.582464 10.255833 2.148336 12.540369 1.099908 8.487896 7.400030 7.620409 8.559031 5.201402 4.761368 9.470395 10.302453 5.342973 4.715485 13.531811 12.523534 12.378162 1.790151 0.000000 2.526473 10.693900 9.045701 8.068342 3.279801 6.007037 6.831052 6.816359 7.474109 4.553736 8.618720 3.987775 9.367218 2.164487 11.638851 1.101397 7.710475 6.362140 6.852843 8.017327 4.315251 4.530559 8.362318 9.417451 4.490278 4.509159 12.594807 11.763625 11.400187 1.781280 1.809746 0.000000 0.7804776 0.1750138 0.1511365 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= 186 186 186 186 186 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8256 NPrTT= 42000 LenC2= 6917 LenP2D= 22201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.61D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 183 183 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -836.696037955274 -836.795052714333 -0.099014759058 -836.850062027776 -0.055009313443 -836.352616116996 0.497445910780 -837.033028378920 -0.680412261924 -837.061486087463 -0.028457708543 -837.071085473044 -0.009599385580 -837.072394840850 -0.001309367806 -837.072479960709 -0.000085119860 -837.072485005464 -0.000005044754 -837.072516004157 -0.000030998693 -837.072515819715 0.000000184442 -837.072516177706 -0.000000357991 -837.072516216001 -0.000000038295 -837.072516222955 -0.000000006954 -837.072516223625 -0.000000000669 -837.072516223730 -0.000000000106 -837.072516223742 -0.000000000011 -837.072516224 18 8.343222607153e+02 -4.167309042465e+03 1.392259338168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.35223403e-01 1.75926599e+00 8.11341434e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008538085 0.010137806 0.019347782 0.009052921 -0.003311744 -0.016697010 -0.037112112 0.007911294 0.057798218 0.092731618 -0.054491542 -0.047465153 -0.040589457 -0.029575270 -0.048961692 0.008719860 0.055024677 0.009781547 -0.104515394 0.016152329 0.035819724 0.003528186 -0.006649410 -0.009189673 -0.004568068 0.000438953 0.004781565 -0.006374014 -0.009770176 -0.013803168 -0.004069940 -0.002703713 -0.009417325 0.004691223 -0.003691056 0.003125005 0.029718529 -0.005392733 -0.050981064 0.030329218 0.023104429 0.037692952 0.007062163 -0.001437387 -0.000427312 -0.009312376 0.015193260 0.013341063 -0.005494910 -0.000025570 0.005327068 -0.001744488 -0.002514842 0.002290520 0.002719836 0.000218925 -0.002830206 0.000425469 0.001570382 -0.002901877 0.004274788 -0.007037944 0.001014144 0.009708296 -0.000682383 0.005288046 -0.001327733 -0.000844236 0.002358627 -0.001927840 0.002970087 0.005673845 -0.000196765 -0.003527136 -0.007244806 0.002032069 -0.000995900 -0.003368652 0.004904576 0.001164114 0.004774283 0.000365743 -0.001356013 0.005670146 0.002090402 0.004885477 0.005540876 -0.002122985 -0.001493253 -0.001120521 -0.002216338 -0.000237777 -0.002217714 0.000679438 -0.003033649 -0.002999240 0.104515394 0.022434221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -837.098501004457 -837.098625015250 -0.000124010793 -837.098818806908 -0.000193791658 -837.098810352686 0.000008454222 -837.098819386380 -0.000009033693 -837.098819651534 -0.000000265155 -837.098819752632 -0.000000101098 -837.098819766055 -0.000000013423 -837.098819766439 -0.000000000384 -837.098819766467 -0.000000000029 -837.098819766488 -0.000000000020 -837.098819766 11 8.333953890891e+02 -4.119157968731e+03 1.368848895702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 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 V V V V V V -18.818026 -18.815337 -18.776336 -18.772591 -18.768801 -14.109929 -14.073055 -10.042144 -10.037069 -9.971532 -9.957249 -9.956177 -9.954268 -9.927460 -9.917618 -9.915751 -1.039847 -1.018425 -1.015606 -0.942772 -0.937852 -0.884226 -0.749396 -0.727344 -0.696660 -0.688669 -0.655784 -0.621396 -0.584121 -0.526960 -0.519118 -0.509141 -0.472906 -0.469944 -0.457561 -0.446716 -0.441813 -0.429230 -0.426151 -0.421687 -0.414376 -0.411436 -0.397549 -0.386060 -0.376093 -0.374688 -0.369403 -0.358080 -0.351369 -0.343885 -0.337698 -0.330310 -0.320404 -0.312285 -0.310603 -0.307761 -0.273494 -0.265510 -0.239638 -0.236378 -0.231490 -0.187378 -0.092932 -0.057090 -0.053325 0.026426 0.035790 0.065291 0.073764 0.081005 0.084332 0.092529 0.096704 0.104994 0.113025 0.116647 0.124135 0.134503 0.139687 0.143380 0.153737 0.157250 0.160360 0.164557 0.166183 0.169856 0.179104 0.186609 0.192630 0.195634 0.211393 0.220097 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13243 0.85927 0.95368 0.89141 0.98249 1.18493 1.24184 0.15798 0.38665 0.46506 1.13243 0.85926 0.95478 0.88923 0.99722 1.25372 1.15838 0.17060 0.47301 0.37584 1.13254 0.85916 0.97734 0.85411 1.27696 1.01435 1.08420 0.43598 0.37569 0.22868 1.13271 0.85894 0.98706 0.92943 1.04173 1.23375 1.02636 0.26337 0.42741 0.37457 1.13255 0.85915 0.97767 0.85765 1.29170 1.05281 1.02964 0.43960 0.21629 0.37906 1.15942 0.83082 0.84653 0.68618 0.96765 0.94276 1.09727 0.12398 0.05954 0.35506 1.16053 0.82957 0.96436 0.84746 1.04650 0.85371 0.77777 0.12854 0.13626 0.20056 1.17430 0.81425 0.73211 0.64424 0.80900 0.89132 0.94000 0.05331 0.17616 0.17032 1.17427 0.81426 0.72552 0.61727 0.84649 0.92763 0.89217 0.05418 0.18821 0.11048 1.17430 0.81424 0.73907 0.62041 0.81910 0.95274 0.87704 0.11430 0.19340 0.07142 1.17423 0.81420 0.72507 0.65489 0.88395 0.91959 0.88581 0.09724 0.18441 0.15028 1.17443 0.81416 0.75112 0.61276 0.76564 0.92270 0.89260 0.08894 0.18251 0.08009 1.17469 0.81396 0.80811 0.25155 0.80798 0.71504 0.89891 0.04111 0.17953 0.06446 1.17471 0.81404 0.81564 0.22186 0.83006 0.86276 0.72574 0.05843 0.04980 0.15106 1.17437 0.81434 0.75190 0.67310 0.83960 0.97862 0.81061 0.14920 0.20150 0.11008 1.17416 0.81434 0.72729 0.71637 0.89664 0.91921 0.93159 0.17296 0.18831 0.20938 0.50556 0.24223 0.51298 0.27325 0.51184 0.26150 0.50994 0.23700 0.51034 0.26087 0.50639 0.21642 0.50594 0.26029 0.50749 0.23131 0.51650 0.25213 0.50730 0.23953 0.51288 0.25116 0.50971 0.24520 0.50986 0.24903 0.50155 0.24536 0.50438 0.24658 0.50431 0.24687 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.255742 -0.264475 -0.239011 -0.275338 -0.236114 -0.069212 0.054754 -0.405013 -0.350495 -0.376019 -0.489674 -0.284969 0.244664 0.295896 -0.503313 -0.750253 0.252208 0.213774 0.226659 0.253057 0.228784 0.277191 0.233779 0.261202 0.231372 0.253171 0.235958 0.245090 0.241113 0.253089 0.249044 0.248825 0.00000 4.24509631e-01 2.22444706e+00 4.12502719e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.0790 5.6540 1.0485 5.8507 -73.6784 -103.6222 -101.6006 -9.0042 0.3544 -8.5520 19.2887 -10.6551 -8.6336 -9.0042 0.3544 -8.5520 63.9970 -3.6499 54.4664 7.8097 55.0883 70.1512 -18.5419 19.8102 35.8065 -6.0612 -5665.2278 -641.0105 -1203.0021 -274.5228 180.5456 -29.1937 -283.0099 -71.6678 -283.4450 -1283.5514 -1261.9491 -349.9606 6.3884 8.0325 -14.5722 0 -837.0988198 6.765E-9 5.104E-6 14.3406687,-7.921827,-6.4188417,-6.6944123,0.2635104,-6.3582324 C01 [X(C9H16N2O5)] 0.4245096 2.2244471 0.4125027 @ -0.000010904 0.000008286 0.000004662 -0.000011230 0.000002517 -0.000001810 -0.000005440 0.000002175 0.000008732 0.000008831 -0.000006862 0.000000020 0.000007859 0.000001182 0.000007600 -0.000000623 0.000000892 0.000001810 -0.000006145 -0.000000147 0.000004005 -0.000002113 -0.000005002 0.000000381 0.000003668 -0.000002059 -0.000000427 -0.000003162 -0.000004565 -0.000001706 -0.000000056 0.000002009 0.000005945 0.000010204 -0.000006645 -0.000001289 0.000010560 0.000006663 -0.000018943 -0.000011505 -0.000009549 -0.000013298 0.000009059 0.000001144 0.000005705 -0.000001528 -0.000002682 -0.000008835 0.000001724 -0.000004509 0.000000511 -0.000000865 -0.000002017 -0.000000603 0.000001116 0.000002510 -0.000001173 0.000000440 0.000000732 0.000002382 -0.000001118 -0.000001433 0.000001000 0.000000049 -0.000003060 0.000004092 -0.000001685 -0.000000091 -0.000002136 0.000000633 0.000000200 -0.000002967 -0.000003203 0.000000126 0.000000208 0.000000219 -0.000000128 0.000002625 -0.000000963 0.000005441 -0.000002577 -0.000000496 0.000006647 -0.000001673 -0.000001235 0.000005638 -0.000004601 0.000002067 0.000003725 0.000003373 0.000004209 -0.000003204 0.000004332 0.000001633 0.000002067 0.000004659 216.10669999999988 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000190046 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C9H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.10669999999988 0 1 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4340.inp" -scrdir="/scratch/" chk=000190046-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 000190046 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000198 0.000049 0.147655 0.030423 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.602340e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1079.8148662026 192 448 192 62 62 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 32 32 32 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 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.336695 0.000000 6.673913 2.328882 0.000000 5.870807 6.247162 5.881496 0.000000 2.335380 9.694516 7.966304 5.985833 0.000000 3.785760 6.200037 5.344253 2.247033 4.477374 0.000000 4.715369 6.797682 6.067797 1.287457 4.759144 1.391380 0.000000 4.550834 4.927777 4.402186 2.688762 5.707952 1.480293 2.505267 0.000000 5.027317 3.720156 2.926622 3.231361 6.169866 2.532930 3.308362 1.547628 0.000000 2.473502 7.229247 6.070905 3.569009 3.306989 1.470011 2.416943 2.594765 3.562869 0.000000 6.263199 2.400241 2.477935 4.301385 7.632506 3.876277 4.636210 2.541568 1.542907 4.904497 0.000000 1.486407 7.110885 5.525497 4.525764 2.760191 2.507073 3.465652 3.277100 3.649295 1.545840 4.999950 0.000000 6.983247 1.396463 1.252211 5.410459 8.330514 5.069411 5.766971 3.896035 2.540567 5.993381 1.521248 5.758664 0.000000 1.409204 9.526100 7.787587 6.419043 1.249387 4.569195 5.182003 5.603527 6.104670 3.214831 7.453757 2.460606 8.155227 0.000000 9.297217 1.484927 2.737414 7.507619 10.629131 7.471107 8.046583 6.277028 4.943851 8.429667 3.776440 8.121181 2.439695 10.460257 0.000000 2.396890 10.693456 8.916693 7.865412 2.472566 5.931577 6.615769 6.870503 7.404210 4.508955 8.658679 3.778428 9.327731 1.511259 11.587118 0.000000 5.539776 4.986381 4.944780 2.389305 6.547637 2.088795 2.631451 1.107780 2.177623 3.367992 2.738982 4.291744 4.204632 6.523120 6.418262 7.795073 0.000000 4.279342 5.191323 4.665171 3.710521 5.815528 2.099528 3.352611 1.105677 2.199042 2.658253 2.831561 3.259866 4.174371 5.477259 6.531658 6.578334 1.799863 0.000000 4.385899 4.048921 2.606173 3.981390 5.655281 2.844787 3.775877 2.198839 1.104620 3.465588 2.172679 3.085241 2.688529 5.497709 5.066043 6.738878 3.102448 2.536843 0.000000 5.519901 3.930748 3.173231 2.717367 6.272588 2.739762 3.042790 2.174595 1.104064 3.929238 2.179584 4.054173 2.868483 6.420571 5.056772 7.817774 2.532062 3.098772 1.778543 0.000000 2.624861 7.494854 6.496477 4.236007 3.896956 2.118350 3.189641 2.824470 4.010741 1.106784 5.130363 2.174243 6.319504 3.512710 8.747774 4.538973 3.507182 2.474719 3.956022 4.586977 0.000000 2.801878 8.149267 6.979992 3.677885 2.818961 2.078590 2.399068 3.458696 4.435325 1.102707 5.839678 2.179703 6.924034 3.042640 9.345324 4.358289 4.054817 3.660306 4.388314 4.600782 1.798984 0.000000 6.168610 2.837380 2.999651 4.949809 7.808133 4.146664 5.124442 2.719440 2.190482 4.971803 1.110281 5.077045 2.130030 7.460733 4.170845 8.537326 2.966224 2.557043 2.592748 3.097582 4.963550 5.992105 0.000000 7.074491 2.462921 3.290760 4.131551 8.308413 4.209312 4.735576 2.871100 2.205226 5.424218 1.103843 5.763963 2.150889 8.214720 3.929155 9.466401 2.620887 3.302215 3.099852 2.501761 5.635964 6.270152 1.774104 0.000000 2.052111 6.289143 4.660765 4.800900 3.759806 2.776988 3.943787 3.019942 3.115115 2.209924 4.283161 1.101237 4.931500 3.289480 7.253620 4.412149 4.118738 2.842774 2.367276 3.728065 2.575882 3.108748 4.263089 5.169488 0.000000 2.132906 7.259409 5.526302 4.450275 2.459762 2.841400 3.434002 3.748741 3.841894 2.193190 5.295919 1.103923 5.890921 2.596276 8.173737 4.034536 4.716267 4.004505 3.241646 3.965964 3.091954 2.472617 5.578532 6.036285 1.813808 0.000000 10.262248 2.059751 3.801771 8.122876 11.611235 8.240978 8.767247 6.983226 5.750085 9.271465 4.458057 9.070501 3.316992 11.445218 1.098686 12.579571 6.982628 7.229713 5.999092 5.843918 9.543398 10.183959 4.786776 4.385235 8.213119 9.156847 0.000000 9.361822 2.132652 2.725567 7.427628 10.492807 7.543174 7.989085 6.496494 5.052604 8.518307 4.142768 8.138959 2.735861 10.430064 1.102735 11.608324 6.677800 6.892655 5.120675 4.954454 8.966653 9.362685 4.749173 4.313066 7.340899 8.041822 1.816567 0.000000 9.159722 2.134634 2.720796 8.089271 10.633980 7.762185 8.483405 6.571614 5.246042 8.564633 4.120193 8.106873 2.729826 10.358949 1.102944 11.382828 6.853101 6.677455 5.167804 5.519307 8.823906 9.531780 4.305359 4.500318 7.156334 8.211044 1.817256 1.797423 0.000000 2.826116 10.786122 8.868532 8.481548 3.046467 6.536256 7.274791 7.367952 7.703168 5.182711 8.906740 4.172678 9.410813 2.148028 11.560059 1.105352 8.362656 7.069184 6.913259 8.123342 5.276714 5.156989 8.788291 9.793234 4.629925 4.321646 12.585188 11.549917 11.274285 0.000000 3.319218 11.624685 9.858657 8.338776 2.659256 6.551394 7.063319 7.624170 8.228028 5.132894 9.545120 4.582464 10.255834 2.148336 12.540369 1.099909 8.487896 7.400030 7.620410 8.559032 5.201402 4.761369 9.470396 10.302453 5.342974 4.715486 13.531811 12.523534 12.378163 1.790151 0.000000 2.526473 10.693900 9.045700 8.068342 3.279801 6.007037 6.831052 6.816359 7.474109 4.553736 8.618720 3.987775 9.367218 2.164487 11.638851 1.101398 7.710475 6.362140 6.852843 8.017327 4.315250 4.530559 8.362318 9.417450 4.490278 4.509159 12.594807 11.763625 11.400187 1.781280 1.809747 0.000000 C9H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.10669999999988 AuxInfo=1/0/N:16,15,9,11,8,10,12,14,13,7,6,5,3,4,2,1/CRV:8.3,9.3,10.2,12.1,13.1,14.1/rA:32OOO1O1O1NN2CCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s4s6;s6;s8;s6;s9;s1s10;s2s3s11;s1s5;s2;s14;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7804776 0.1750138 0.1511365 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= 8256 NPrTT= 42000 LenC2= 6917 LenP2D= 22201. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 2.61D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 184 184 184 184 184 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -836.693847270088 -836.765215012377 -0.071367742289 -836.795002104842 -0.029787092466 -836.172089586700 0.622912518143 -837.050800033515 -0.878710446815 -837.064645780796 -0.013845747281 -837.089581376237 -0.024935595441 -837.097863162828 -0.008281786591 -837.098688173194 -0.000825010366 -837.098699353102 -0.000011179908 -837.098767106908 -0.000067753806 -837.098765831542 0.000001275366 -837.098767416056 -0.000001584514 -837.098767328724 0.000000087332 -837.098767437001 -0.000000108277 -837.098767447406 -0.000000010405 -837.098767447661 -0.000000000255 -837.098767447693 -0.000000000032 -837.098767447698 -0.000000000005 -837.098767448 19 8.333956926683e+02 -4.119158636053e+03 1.368849309735e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256618. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.14D-15 1.01D-09 XBig12= 1.90D+02 8.25D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.14D-15 1.01D-09 XBig12= 1.48D+02 3.01D+00. 96 vectors produced by pass 2 Test12= 8.14D-15 1.01D-09 XBig12= 5.19D-01 7.31D-02. 96 vectors produced by pass 3 Test12= 8.14D-15 1.01D-09 XBig12= 1.62D-04 1.21D-03. 58 vectors produced by pass 4 Test12= 8.14D-15 1.01D-09 XBig12= 1.34D-08 1.66D-05. 4 vectors produced by pass 5 Test12= 8.14D-15 1.01D-09 XBig12= 1.04D-12 1.03D-07. 2 vectors produced by pass 6 Test12= 8.14D-15 1.01D-09 XBig12= 2.29D-16 1.13D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 448 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.446 8.608 125.026 0.436 -8.200 102.320 234.866 34.528 238.938 6.831 -39.845 200.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1504.900S 2017-10-23T21:47:30.000+02:00 -18.81802 -18.81534 -18.77633 -18.77258 -18.76880 -14.10992 -14.07302 -10.04213 -10.03706 -9.97154 -9.95725 -9.95618 -9.95426 -9.92746 -9.91762 -9.91575 -1.03984 -1.01842 -1.01560 -0.94277 -0.93785 -0.88422 -0.74939 -0.72734 -0.69666 -0.68867 -0.65578 -0.62140 -0.58412 -0.52695 -0.51912 -0.50914 -0.47290 -0.46994 -0.45756 -0.44671 -0.44181 -0.42923 -0.42615 -0.42168 -0.41437 -0.41143 -0.39755 -0.38606 -0.37609 -0.37469 -0.36940 -0.35808 -0.35137 -0.34388 -0.33770 -0.33031 -0.32040 -0.31228 -0.31060 -0.30776 -0.27349 -0.26551 -0.23963 -0.23638 -0.23147 -0.18737 -0.09292 -0.05709 -0.05332 0.02644 0.03579 0.06529 0.07377 0.08102 0.08435 0.09254 0.09671 0.10500 0.11303 0.11666 0.12414 0.13451 0.13970 0.14339 0.15374 0.15726 0.16036 0.16457 0.16619 0.16987 0.17911 0.18661 0.19263 0.19564 0.21141 0.22009 0.22063 0.22793 0.23367 0.24099 0.24472 0.25105 0.25559 0.25859 0.26035 0.27311 0.28476 0.29997 0.30421 0.32493 0.32969 0.34266 0.35246 0.36803 0.37052 0.38362 0.39116 0.40528 0.41607 0.42366 0.43650 0.44353 0.45940 0.46323 0.49574 0.50060 0.51281 0.52830 0.54242 0.56634 0.59210 0.63054 0.64111 0.65487 0.68638 0.69393 0.69747 0.72441 0.73163 0.74650 0.75577 0.77581 0.80374 0.82031 0.83074 0.83392 0.84414 0.84976 0.86870 0.88433 0.90330 0.92104 0.93518 0.95315 0.97332 0.99337 1.00918 1.01603 1.03523 1.04918 1.06969 1.07526 1.08024 1.09799 1.10762 1.12061 1.15161 1.17626 1.19595 1.24280 1.28110 1.29694 1.33602 1.39747 1.44965 1.62104 1.63084 1.63868 1.70079 1.70840 22.35228 22.37781 22.46021 22.49538 22.51745 22.57587 22.59769 22.61775 22.65345 31.31093 31.44801 41.47961 41.48922 41.49214 41.50878 41.53273 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H H H -0.255779 -0.264483 -0.239072 -0.275358 -0.236169 -0.069127 0.054712 -0.404869 -0.350480 -0.376005 -0.489796 -0.285041 0.244821 0.296012 -0.503329 -0.750189 0.252185 0.213711 0.226622 0.253043 0.228783 0.277177 0.233795 0.261222 0.231382 0.253166 0.235956 0.245085 0.241122 0.253073 0.249030 0.248802 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 O N N C C C C C C C C C -0.255779 -0.264483 -0.239072 -0.275358 -0.236169 -0.069127 0.054712 0.061027 0.129184 0.129955 0.005221 0.199507 0.244821 0.296012 0.218834 0.000715 0.00000 4.50582696e-01 -1.45752684e+00 1.72373551e+00 1.66445623e+02 8.60764324e+00 1.25026435e+02 4.35581802e-01 -8.19972767e+00 1.02320036e+02 -46.3116 -9.2645 -5.3368 -0.0013 -0.0013 -0.0009 3.7200 15.9491 20.0105 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -46.2481 15.9235 19.9456 23.9927 37.7292 51.7219 64.6925 76.1232 84.4502 95.3727 101.9324 128.2295 183.3482 225.0763 238.5927 273.8559 276.7187 299.3617 321.6544 346.9227 388.9532 404.3987 448.2238 503.4625 566.5516 577.5186 614.3940 663.5983 683.8770 743.3504 772.0783 803.3137 817.0787 842.1664 868.5171 954.3705 957.0008 975.7247 1001.6858 1040.3032 1043.5090 1050.3377 1060.3080 1069.8213 1113.0544 1116.6753 1148.7251 1155.4655 1180.6908 1193.4754 1237.1083 1258.9882 1260.0005 1290.1918 1304.2480 1316.5205 1337.2322 1346.2795 1353.0257 1367.6875 1380.2761 1385.9410 1422.5952 1437.1684 1445.7352 1451.9724 1452.5486 1453.1205 1454.9941 1463.8016 1467.1254 1477.6260 1645.5225 1659.9371 2977.2492 2987.0286 3001.5331 3006.1483 3007.6245 3020.2578 3036.3826 3050.3160 3062.2738 3086.2933 3091.2902 3100.1536 3108.5621 3120.4210 3142.6849 3151.8640 1.0160 6.7513 7.6342 5.0709 3.4932 4.5538 4.2586 3.2796 4.0647 1.0797 2.6554 4.0460 3.4087 4.4211 3.4090 3.0205 4.2571 4.8505 5.5340 3.8638 2.9878 4.5689 4.1490 4.2455 3.2453 3.3239 4.4891 4.5236 2.5659 1.4379 2.3116 1.6503 5.5527 1.9120 3.9475 5.8407 4.2059 3.0861 2.2923 4.3348 1.6703 4.2135 1.8959 3.0627 1.2701 1.7684 1.4399 2.5690 1.7856 3.4758 1.7935 1.3831 1.5201 1.2156 1.2221 1.5066 2.0312 1.5159 1.6646 1.4656 1.3043 1.2781 1.1918 1.1003 1.0805 1.0820 1.0588 1.0499 1.0577 1.0504 1.0874 1.0874 9.0504 9.2261 1.0660 1.0589 1.0631 1.0295 1.0382 1.0598 1.0579 1.1000 1.0956 1.0996 1.1040 1.0945 1.1046 1.1083 1.1022 1.1049 0.0013 0.0010 0.0018 0.0017 0.0029 0.0072 0.0105 0.0112 0.0171 0.0058 0.0163 0.0392 0.0675 0.1320 0.1143 0.1335 0.1921 0.2561 0.3373 0.2740 0.2663 0.4402 0.4911 0.6340 0.6137 0.6532 0.9984 1.1737 0.7070 0.4681 0.8119 0.6274 2.1842 0.7990 1.7544 3.1344 2.2695 1.7311 1.3551 2.7640 1.0716 2.7388 1.2558 2.0653 0.9271 1.2992 1.1195 2.0208 1.4665 2.9170 1.6172 1.2917 1.4219 1.1922 1.2249 1.5385 2.1400 1.6188 1.7955 1.6152 1.4640 1.4464 1.4211 1.3390 1.3306 1.3440 1.3162 1.3062 1.3193 1.3261 1.3790 1.3989 14.4386 14.9780 5.5672 5.5663 5.6432 5.4817 5.5334 5.6961 5.7464 6.0300 6.0535 6.1711 6.2157 6.1977 6.2892 6.3583 6.4136 6.4670 0.3999 1.2756 0.9417 3.2424 0.6986 0.1738 0.8917 4.2491 0.7542 0.3303 0.5752 3.9275 9.2077 2.5089 5.5051 2.3896 15.4104 21.9988 10.4708 3.5380 4.3954 6.2811 7.7179 6.8783 4.1504 8.1093 3.2866 2.8844 1.5421 19.4831 28.0814 3.0057 18.8886 5.5270 20.7638 30.1339 43.3462 120.5854 121.7203 11.8076 16.4027 2.2853 0.5507 5.5205 0.3343 152.3823 2.9628 146.2430 68.8487 312.4209 3.6767 66.4958 24.6848 16.2583 18.8198 20.0124 59.8233 16.2805 44.4736 2.3575 16.8022 41.4297 21.9652 7.8417 19.6596 9.4414 23.6366 15.0660 14.7706 12.3834 21.4761 20.7981 161.7115 165.5366 9.6375 17.9031 22.9627 31.2345 1.7424 19.4927 31.2036 5.0087 0.9625 0.6189 24.7395 7.5915 26.1333 11.8585 7.8996 15.8714 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.34 0.14 -0.49 -0.02 0.31 0.44 0.31 -0.48 -0.05 -0.02 0.05 0.07 -0.02 0.10 -0.23 -0.11 -0.21 0.30 0.00 0.01 0.02 0.16 -0.12 -0.17 0.00 0.03 0.06 0.00 0.01 0.04 0.01 0.04 0.05 -0.01 0.00 0.06 0.01 0.03 0.06 0.01 0.03 0.02 0.03 0.00 0.12 -0.04 -0.04 0.06 0.06 -0.02 -0.08 -0.07 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