Gaussian 09 GINC-KIMIK2131 CBGUSER 000000614 EM64L-G09RevD.01 13-Apr-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 106.059 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21329.inp" -scrdir="/scratch/" chk=000000614.chk nprocshared=8 mem=31GB #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 000000614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 17 8 4 7 16 5 8 9 6 10 11 7 12 13 14 15 1.3555 0.9809 1.2221 1.4627 1.4598 1.0184 1.5251 1.4925 1.0957 1.5209 1.0948 1.0968 1.5144 1.0939 1.0971 1.0963 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 7 3 3 3 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 3 3 3 6 6 14 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 7 16 16 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 2 4 4 111.931 106.4686 111.161 111.1168 106.3233 106.616 110.5363 112.301 111.5523 109.363 104.6357 114.6176 109.5155 110.7921 109.247 107.9338 103.2634 112.2971 109.947 112.624 110.4388 108.2236 102.623 110.5184 111.6977 110.9495 112.1757 108.7989 124.2672 110.6783 125.0544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 7 16 16 16 4 4 4 16 16 16 3 3 3 8 8 8 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 2 4 5 8 9 5 8 9 6 14 15 6 14 15 6 10 11 6 10 11 6 10 11 1 2 1 2 1 2 7 12 13 7 12 13 7 12 13 3 14 15 3 14 15 3 14 15 0.082 179.9688 -23.6895 -143.6919 97.5398 -144.8393 95.1583 -23.61 39.3863 -78.9751 159.7444 160.5643 42.2029 -79.0776 -1.5056 -123.0543 115.4962 114.737 -6.8117 -128.2612 -122.0818 116.3695 -5.08 179.5716 -0.5427 63.5052 -116.6091 -60.8965 118.9892 24.8325 146.4216 -93.0216 148.8663 -89.5446 31.0122 -92.354 29.2352 149.792 -39.2971 78.7602 -159.3243 -160.6655 -42.6082 79.3073 78.2121 -163.7306 -41.8151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 102 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2165 LenP2D= 8167. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 3.06D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00160 0.00409 0.00668 0.02243 0.02576 0.02884 0.03954 0.04953 0.05020 0.05270 0.05560 0.05762 0.05900 0.06430 0.06731 0.06892 0.07179 0.08187 0.08909 0.09587 0.11428 0.14011 0.16383 0.21092 0.21776 0.23094 0.26350 0.27359 0.28480 0.30081 0.31045 0.32823 0.33944 0.34067 0.34229 0.34326 0.34438 0.34665 0.34936 0.38513 0.44650 0.46334 0.51280 0.93630 RFO step: Lambda=-9.11951015D-08. 1 2 3 0.00190754 0.00000261 0.00000000 0.00003918 0.00003911 0.00003911 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.64947 1.88177 2.36510 2.78561 2.83089 1.93876 2.94719 2.90454 2.09401 2.92726 2.08130 2.08754 2.93464 2.08474 2.09002 2.09341 2.09087 1.90999 1.92657 1.97633 1.99329 1.81810 1.96112 1.96143 1.95552 1.91909 1.85085 1.79304 1.95858 1.89512 1.99329 1.92765 1.89316 1.79462 1.96403 1.92283 1.96480 1.93026 1.88683 1.83819 1.92248 1.94287 1.92708 1.95424 1.87957 2.13006 1.94630 2.20632 -0.00618 3.10347 0.31898 -1.80152 2.39573 2.57853 0.45803 -1.62790 0.09393 -1.98408 2.21545 -2.15649 2.04869 -0.03497 -0.60329 -2.75214 1.43853 1.52092 -0.62793 -2.72044 -2.70867 1.42567 -0.66685 -3.09742 0.01053 1.14579 -2.02945 -0.94812 2.15982 0.65341 2.77185 -1.40437 2.77885 -1.38590 0.72107 -1.36511 0.75333 2.86030 -0.46862 1.60632 -2.58273 -2.58653 -0.51159 1.58254 1.58392 -2.62433 -0.53019 -0.00008 0.00000 0.00007 -0.00001 -0.00004 0.00002 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00004 -0.00004 0.00021 -0.00019 0.00001 0.00024 -0.00028 -0.00005 0.00001 0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00002 -0.00007 0.00003 -0.00015 -0.00037 -0.00022 0.00012 -0.00008 0.00002 -0.00023 -0.00021 0.00033 0.00045 -0.00006 0.00001 -0.00019 0.00000 -0.00017 0.00007 -0.00029 0.00019 0.00000 0.00001 0.00002 0.00017 0.00002 -0.00016 -0.00012 -0.00003 0.00012 0.00004 0.00009 -0.00011 0.00034 0.00087 -0.00110 -0.00086 -0.00126 -0.00179 -0.00155 -0.00195 0.00013 0.00017 0.00011 0.00093 0.00096 0.00090 0.00163 0.00161 0.00185 0.00152 0.00150 0.00174 0.00164 0.00162 0.00186 0.00335 0.00392 0.00340 0.00397 0.00358 0.00415 -0.00157 -0.00168 -0.00171 -0.00145 -0.00156 -0.00159 -0.00181 -0.00192 -0.00195 0.00086 0.00092 0.00097 0.00117 0.00123 0.00127 0.00113 0.00119 0.00123 -0.00028 0.00004 0.00014 0.00003 0.00004 0.00010 0.00018 0.00015 -0.00004 0.00005 0.00001 0.00003 0.00015 0.00000 -0.00003 -0.00004 0.00003 0.00008 -0.00014 -0.00027 -0.00032 0.00027 -0.00029 0.00007 -0.00032 0.00020 0.00007 -0.00011 0.00000 -0.00001 0.00017 -0.00006 0.00000 -0.00002 0.00007 -0.00004 0.00001 -0.00012 0.00009 0.00006 0.00001 -0.00029 0.00008 0.00006 0.00009 0.00005 -0.00018 0.00014 -0.00034 -0.00030 -0.00068 -0.00031 -0.00024 -0.00146 -0.00109 -0.00102 0.00073 0.00061 0.00068 0.00150 0.00137 0.00144 0.00037 0.00023 0.00024 0.00002 -0.00012 -0.00011 0.00003 -0.00010 -0.00009 0.00033 0.00038 0.00039 0.00043 0.00029 0.00033 -0.00002 0.00002 0.00015 0.00001 0.00005 0.00018 0.00008 0.00012 0.00025 -0.00048 -0.00040 -0.00020 -0.00056 -0.00048 -0.00028 -0.00060 -0.00052 -0.00031 -0.00021 0.00000 0.00010 0.00024 -0.00013 0.00011 0.00041 -0.00013 -0.00010 0.00004 0.00004 0.00001 0.00021 0.00001 -0.00002 -0.00006 -0.00003 0.00011 -0.00007 -0.00070 -0.00058 0.00047 -0.00036 0.00006 -0.00060 -0.00002 0.00042 0.00039 -0.00008 -0.00001 -0.00006 -0.00005 -0.00016 0.00017 -0.00025 0.00011 -0.00004 -0.00013 0.00013 0.00040 -0.00003 -0.00050 -0.00009 -0.00003 0.00023 0.00009 -0.00009 0.00002 -0.00001 0.00057 -0.00181 -0.00119 -0.00152 -0.00326 -0.00264 -0.00297 0.00088 0.00077 0.00082 0.00241 0.00230 0.00235 0.00197 0.00183 0.00210 0.00151 0.00137 0.00163 0.00164 0.00151 0.00177 0.00372 0.00433 0.00376 0.00437 0.00386 0.00447 -0.00155 -0.00163 -0.00155 -0.00143 -0.00150 -0.00142 -0.00173 -0.00180 -0.00172 0.00039 0.00054 0.00076 0.00061 0.00075 0.00097 0.00055 0.00070 0.00092 2.64926 1.88176 2.36520 2.78586 2.83076 1.93887 2.94760 2.90441 2.09392 2.92730 2.08135 2.08754 2.93484 2.08475 2.09000 2.09335 2.09084 1.91011 1.92650 1.97563 1.99271 1.81857 1.96076 1.96149 1.95492 1.91906 1.85126 1.79343 1.95850 1.89511 1.99323 1.92759 1.89300 1.79479 1.96378 1.92294 1.96476 1.93013 1.88696 1.83859 1.92245 1.94237 1.92699 1.95421 1.87980 2.13015 1.94621 2.20634 -0.00619 3.10404 0.31717 -1.80271 2.39421 2.57527 0.45539 -1.63087 0.09481 -1.98331 2.21627 -2.15408 2.05099 -0.03262 -0.60132 -2.75030 1.44063 1.52242 -0.62656 -2.71881 -2.70703 1.42717 -0.66508 -3.09369 0.01486 1.14955 -2.02508 -0.94426 2.16429 0.65186 2.77023 -1.40591 2.77742 -1.38740 0.71965 -1.36684 0.75153 2.85858 -0.46823 1.60686 -2.58197 -2.58593 -0.51084 1.58352 1.58447 -2.62363 -0.52927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000019 0.007425 0.001907 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295325e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 17 8 4 7 16 5 8 9 6 10 11 7 12 13 14 15 1.402 0.9958 1.2516 1.4741 1.498 1.0259 1.5596 1.537 1.1081 1.549 1.1014 1.1047 1.5529 1.1032 1.106 1.1078 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 4 4 7 3 3 3 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 3 3 3 6 6 14 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 17 7 16 16 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 6 14 15 14 15 15 2 4 4 109.4346 110.3844 113.2355 114.2072 104.1693 112.3637 112.3818 112.0428 109.9556 106.0456 102.7334 112.2185 108.5825 114.207 110.446 108.4702 102.8244 112.5305 110.1702 112.5748 110.5956 108.1072 105.3204 110.15 111.3182 110.4134 111.9697 107.6912 122.0437 111.515 126.4127 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 7 7 7 16 16 16 4 4 4 16 16 16 3 3 3 8 8 8 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 11 5 5 5 12 12 12 13 13 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 2 4 5 8 9 5 8 9 6 14 15 6 14 15 6 10 11 6 10 11 6 10 11 1 2 1 2 1 2 7 12 13 7 12 13 7 12 13 3 14 15 3 14 15 3 14 -0.3541 177.8156 18.276 -103.2193 137.2652 147.7387 26.2434 -93.2721 5.3817 -113.6795 126.9357 -123.5575 117.3813 -2.0035 -34.5661 -157.686 82.4218 87.1422 -35.9777 -155.8699 -155.1953 81.6848 -38.2074 -177.4688 0.6034 65.649 -116.2788 -54.3234 123.7488 37.4377 158.8154 -80.4644 159.2162 -79.4061 41.3141 -78.215 43.1627 163.8829 -26.8499 92.0355 -147.9793 -148.1974 -29.312 90.6731 90.7518 -150.3628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.279513 0.000000 3.582892 2.643317 0.000000 2.343849 2.411659 1.462730 0.000000 2.916269 3.456391 2.391571 1.525134 0.000000 4.207901 4.036149 2.321820 2.410642 1.520857 0.000000 4.591173 3.931948 1.459806 2.341214 2.379792 1.514444 0.000000 1.355489 1.222064 2.369734 1.492487 2.506211 3.449938 3.540814 0.000000 2.617475 3.100573 2.112989 1.095737 2.180474 3.184652 2.915741 2.124283 0.000000 2.646168 3.494042 3.195052 2.217137 1.094799 2.166493 3.301048 2.580316 2.934673 0.000000 3.428825 4.360580 3.096868 2.155568 1.096753 2.148385 2.888352 3.283966 2.295888 1.772258 0.000000 5.063422 5.113907 3.293136 3.328426 2.184466 1.093855 2.182790 4.453541 3.922729 2.731060 2.354912 0.000000 4.363615 3.895397 2.720481 2.932950 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0.03776 1.38335 0.14644 0.02465 -0.18449 0.07883 0.32086 0.28817 0.20074 -0.20406 -0.54643 -0.48863 -0.49199 -0.05192 0.06525 0.07074 0.52168 -0.09910 -0.07480 -0.02749 0.02961 -0.48934 0.37041 -0.22811 -0.21280 0.49080 0.23763 0.00930 0.19389 -0.10247 -0.28319 -0.23456 0.03398 -0.33978 -0.14169 -0.01516 0.35394 0.12652 0.33539 -1.04582 -0.82218 0.91653 -1.09183 -0.56598 -0.47302 -0.29180 -0.51463 -0.01049 0.60222 -0.13148 0.05469 -0.35061 -0.04550 0.26466 0.60775 -0.00921 -0.30202 -0.19429 -0.37947 -0.01080 -0.04085 0.04417 -0.06841 -0.01860 -0.00189 -0.00322 -0.00104 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13228 0.85944 0.95103 0.86423 1.04805 1.18743 1.24587 0.23846 0.39686 0.48033 1.13250 0.85917 0.97859 0.83383 1.26543 1.09600 1.03135 0.40658 0.27082 0.31803 1.15940 0.83087 0.84364 0.76514 0.93112 0.96874 1.14789 0.11650 0.16517 0.34021 1.17426 0.81406 0.73684 0.56453 0.86838 0.84117 0.93686 0.03007 0.03981 0.21583 1.17424 0.81422 0.72846 0.59935 0.88053 0.89494 0.91433 0.12023 0.13638 0.19294 1.17424 0.81424 0.72865 0.59228 0.89133 0.88032 0.91735 0.16594 0.11290 0.16200 1.17429 0.81425 0.73612 0.59696 0.82974 0.90138 0.92583 0.07745 0.16337 0.19567 1.17459 0.81388 0.81490 0.17261 0.88871 0.80502 0.77629 0.12321 0.10594 0.17266 0.52017 0.21795 0.51707 0.23326 0.51862 0.25578 0.51819 0.25959 0.51627 0.24962 0.52365 0.29413 0.52119 0.23924 0.51445 0.23397 0.47866 0.14370 0.9204 2.0603 -1.6900 2.8192 -41.2153 -51.7173 -46.0417 -3.5261 -0.6716 5.1355 5.1095 -5.3925 0.2831 -3.5261 -0.6716 5.1355 -38.3666 -3.8430 -1.1358 4.9630 8.1461 4.0170 -2.1700 -2.3913 -4.4601 -5.6975 -662.0327 -296.1426 -123.5629 -33.4836 -11.0979 -0.4408 6.2878 -1.0978 -1.1654 -182.2324 -155.3821 -66.7476 10.4172 -2.3713 -1.9928 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.322518 0.000000 3.733002 2.863046 0.000000 2.430793 2.492500 1.474082 0.000000 3.031062 3.550080 2.393899 1.559588 0.000000 4.013315 3.730313 2.425921 2.428336 1.549038 0.000000 4.565869 3.672059 1.498041 2.440363 2.424676 1.552944 0.000000 1.402037 1.251555 2.501889 1.537014 2.567877 3.199648 3.400747 0.000000 2.602488 3.166834 2.155170 1.108104 2.199963 3.379306 3.313784 2.128810 0.000000 2.651657 3.747382 3.352558 2.223602 1.101378 2.238672 3.412726 2.689899 2.712890 0.000000 3.833902 4.506333 2.812192 2.179602 1.104678 2.194391 2.814374 3.470052 2.389664 1.790043 0.000000 4.939414 4.817117 3.354754 3.406586 2.219497 1.103195 2.223517 4.259289 4.238046 2.746585 2.475794 0.000000 3.830080 3.337677 2.943451 2.835568 2.191852 1.105993 2.200730 3.051723 3.894851 2.488813 3.095009 1.788486 0.000000 5.438687 4.711281 2.148172 3.141979 2.946763 2.199748 1.107785 4.343838 3.786207 3.999119 2.925836 2.419541 3.072397 0.000000 5.114574 3.758412 2.161827 3.241837 3.361785 2.218445 1.106443 3.845382 4.187124 4.233904 3.883606 2.798046 2.417067 1.787835 0.000000 3.920574 2.487222 1.025946 2.102081 3.270560 3.176898 2.134730 2.564157 2.709688 4.112710 3.805038 4.157131 3.426221 2.853730 2.323157 0.000000 0.995787 2.400498 4.463916 3.299474 3.932729 4.741331 5.281134 1.971388 3.513201 3.491058 4.797357 5.679882 4.367449 6.229355 5.682603 4.475769 0.000000 3.5720902 1.5917216 1.3527539 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2211 NPrTT= 11221 LenC2= 2167 LenP2D= 8169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.389191732288 -400.458597331672 -0.069405599384 -400.514425824456 -0.055828492783 -400.084432420904 0.429993403552 -400.568018739500 -0.483586318596 -400.604396721249 -0.036377981749 -400.609016763038 -0.004620041789 -400.609135902623 -0.000119139585 -400.609144801428 -0.000008898806 -400.609330809816 -0.000186008388 -400.609330889180 -0.000000079363 -400.609330908749 -0.000000019570 -400.609330923447 -0.000000014698 -400.609330928945 -0.000000005497 -400.609330929288 -0.000000000344 -400.609330929294 -0.000000000006 -400.609330929301 -0.000000000007 -400.609330929 17 3.994628982331e+02 -1.729779485935e+03 5.336338191631e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12752282. IVT= 48768 IEndB= 48768 NGot= 4160749568 MDV= 4148932275 LenX= 4148932275 LenY= 4148922230 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.62110570e-01 8.10577149e-01 -6.64910974e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.015358423 0.031164583 -0.008860111 -0.020408894 -0.028738986 0.020969537 0.009317885 -0.008365196 -0.003681905 -0.005977002 -0.012212698 -0.001121765 0.005787551 0.020997963 -0.001968608 0.009871414 0.002437754 0.011094813 0.010789527 -0.007286239 0.003326818 0.011197028 0.000117169 -0.009586518 -0.005715544 0.008126062 -0.008839935 -0.005791844 0.002249619 -0.000852530 -0.001299192 0.005190623 -0.002888154 0.005400114 0.003321993 0.001001988 0.000641207 -0.003128544 0.004207857 0.012073436 0.005343785 -0.008597255 0.004059926 -0.005559448 0.002222429 -0.004308230 -0.011331293 -0.001536617 -0.010278959 -0.002327147 0.005109955 0.031164583 0.010228977 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -400.628175501942 -400.628517042290 -0.000341540349 -400.628516110906 0.000000931384 -400.628518548719 -0.000002437812 -400.628519835332 -0.000001286614 -400.628535191417 -0.000015356084 -400.628535282923 -0.000000091507 -400.628535267974 0.000000014949 -400.628535292689 -0.000000024715 -400.628535295330 -0.000000002641 -400.628535295503 -0.000000000173 -400.628535295515 -0.000000000012 -400.628535295512 0.000000000004 -400.628535296 13 3.987576202581e+02 -1.717810899455e+03 5.279883761819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=12751910. IVT= 48768 IEndB= 48768 NGot= 4160749568 MDV= 4148932275 LenX= 4148932275 LenY= 4148922230 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= 4851 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 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 -18.816198 -18.773960 -13.977642 -10.038001 -9.947685 -9.918204 -9.906619 -9.898872 -1.021689 -0.942201 -0.837182 -0.696890 -0.681383 -0.593583 -0.531187 -0.523339 -0.468397 -0.453885 -0.424196 -0.402643 -0.389547 -0.365414 -0.351788 -0.349675 -0.327209 -0.309618 -0.306528 -0.296034 -0.281713 -0.238613 -0.168438 -0.057330 0.030320 0.073930 0.096422 0.108044 0.112741 0.119167 0.130322 0.143476 0.152909 0.162402 0.186413 0.194480 0.207238 0.218865 0.235837 0.245626 0.269584 0.273623 0.294421 0.299839 0.333955 0.350458 0.376049 0.382309 0.392598 0.399310 0.432267 0.439562 0.444669 0.461682 0.483180 0.511029 0.576443 0.607706 0.631107 0.666469 0.705203 0.721517 0.787205 0.816917 0.823296 0.839171 0.898809 0.924338 0.946991 1.003645 1.017495 1.028566 1.085972 1.098766 1.147332 1.178465 1.204701 1.234294 1.350917 1.537281 1.579312 1.677957 22.367005 22.506417 22.595630 22.616466 22.655900 31.512141 41.444695 41.522511 29.116257 29.117206 22.049117 15.957235 15.958288 15.959785 15.957611 15.957982 2.510329 2.849662 1.671805 1.578893 1.529944 1.752616 1.373895 1.685235 1.310652 1.131048 2.148253 1.484656 1.588320 1.239381 1.450930 1.945807 1.622886 1.423058 1.295179 1.224126 2.369982 2.387984 1.730690 2.282921 1.556499 1.362044 1.274980 1.164347 1.283826 1.186130 1.812329 1.400947 1.337073 1.956271 1.254609 1.413762 1.606231 1.367095 1.380206 1.652850 1.250064 1.232786 1.704407 1.424495 1.933598 1.433815 1.991542 2.363539 1.691424 1.863137 2.313463 2.506079 1.968337 2.411245 2.655299 1.868097 2.622533 2.163746 2.194376 2.589095 2.421275 2.376554 2.803725 2.716906 2.739277 2.644525 2.963987 3.016352 2.884268 3.041485 2.757500 2.858445 2.717386 2.670504 2.704339 2.657137 2.934238 2.873792 2.690151 3.657729 4.756137 5.186434 57.408865 57.407699 57.408261 57.390150 57.369366 80.073128 105.854755 105.842491 3.987576202581D+02 PT1502.700S 2017-04-13T04:23:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.403988 -0.192298 -0.268685 -0.221793 -0.455628 -0.439258 -0.415043 0.152199 0.261880 0.249674 0.225595 0.222225 0.234103 0.182225 0.239565 0.251585 0.377642 0.00000 -9.91820 -9.90662 -9.89887 -1.02169 -0.94220 -0.83718 -0.69689 -0.68138 -0.59358 -0.53119 -0.52334 -0.46840 -0.45389 -0.42420 -0.40264 -0.38955 -0.36541 -0.35179 -0.34967 -0.32721 -0.30962 -0.30653 -0.29603 -0.28171 -0.23861 -0.16844 -0.05733 0.03032 0.07393 0.09642 0.10804 0.11274 0.11917 0.13032 0.14348 0.15291 0.16240 0.18641 0.19448 0.20724 0.21886 0.23584 0.24563 0.26958 0.27362 0.29442 0.29984 0.33396 0.35046 0.37605 0.38231 0.39260 0.39931 0.43227 0.43956 0.44467 0.46168 0.48318 0.51103 0.57644 0.60771 0.63111 0.66647 0.70520 0.72152 0.78720 0.81692 0.82330 0.83917 0.89881 0.92434 0.94699 1.00365 1.01750 1.02857 1.08597 1.09877 1.14733 1.17846 1.20470 1.23429 1.35092 1.53728 1.57931 1.67796 22.36700 22.50642 22.59563 22.61647 22.65590 31.51214 41.44469 41.52251 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 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 -18.81620 -18.77396 -13.97764 -10.03800 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2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13237 0.85938 0.95421 0.88704 1.04832 1.18069 1.21475 0.26871 0.41447 0.45296 1.13254 0.85915 0.97763 0.84868 1.23781 1.07373 1.06246 0.43493 0.26271 0.34789 1.15932 0.83107 0.83025 0.75018 0.92169 0.92935 1.20129 0.13558 0.12234 0.44477 1.17437 0.81409 0.73600 0.58786 0.84384 0.84230 0.91116 0.03648 0.02957 0.19523 1.17432 0.81423 0.72759 0.63703 0.87450 0.88282 0.89662 0.13833 0.14470 0.16165 1.17430 0.81428 0.72665 0.61663 0.89696 0.86467 0.89646 0.19453 0.11513 0.14241 1.17437 0.81432 0.73456 0.61275 0.84765 0.90118 0.86609 0.11542 0.16146 0.17270 1.17475 0.81388 0.81679 0.25273 0.83483 0.79806 0.77138 0.12545 0.10120 0.16707 0.51239 0.21750 0.51249 0.23755 0.51349 0.25566 0.51403 0.25528 0.51432 0.26294 0.51728 0.26697 0.51633 0.26840 0.50029 0.21538 0.47287 0.14914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.412908 -0.237547 -0.325836 -0.170914 -0.451774 -0.442024 -0.400518 0.143849 0.270108 0.249966 0.230845 0.230692 0.222731 0.215750 0.215263 0.284328 0.377989 0.00000 -1.52194269e-02 5.64641993e-01 3.12311921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0387 1.4352 0.7938 1.6405 -42.2238 -50.2233 -49.8998 -1.1706 0.7670 1.1836 5.2252 -2.7744 -2.4508 -1.1706 0.7670 1.1836 -41.3995 -8.6265 15.9538 3.2923 3.2922 13.9249 -13.6292 3.3264 0.3436 -7.7683 -622.5265 -295.9012 -181.2049 -10.2174 -10.0983 -5.7258 1.0778 29.4554 -13.3673 -183.1449 -149.1120 -80.5498 6.7679 10.8393 0.8490 0 -400.6285353 4.072E-9 3.348E-5 3.8848007,-2.0626682,-1.8221325,-0.8702838,0.5702712,0.8800047 C01 [X(C5H9N1O2)] -0.0152194 0.564642 0.3123119 @ 0.000075886 -0.000049512 -0.000001322 0.000014580 -0.000066689 0.000040649 0.000003550 -0.000047180 0.000011519 0.000016879 -0.000003784 -0.000103496 0.000000725 0.000054814 0.000060574 0.000019497 0.000037689 0.000017576 -0.000019647 0.000008206 -0.000080431 -0.000057421 0.000070847 0.000029445 -0.000008154 0.000000854 0.000016697 -0.000009773 0.000000554 -0.000000789 -0.000006483 -0.000000053 -0.000009581 0.000006727 0.000012388 -0.000023849 0.000010120 0.000004837 0.000004835 -0.000003876 0.000005839 -0.000005662 -0.000026770 -0.000014330 -0.000006938 -0.000010947 -0.000012359 0.000036171 -0.000004893 -0.000002121 0.000014603 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000000614 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24260.inp" -scrdir="/scratch/" chk=000000614-Freq.chk nprocshared=8 mem=31GB #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 000000614 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 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 (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| 0.000382 0.000118 0.158469 0.041637 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055790e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 390.4363941532 98 228 98 31 31 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.322518 0.000000 3.733001 2.863046 0.000000 2.430793 2.492499 1.474081 0.000000 3.031062 3.550080 2.393898 1.559588 0.000000 4.013315 3.730313 2.425920 2.428336 1.549038 0.000000 4.565868 3.672059 1.498041 2.440363 2.424676 1.552944 0.000000 1.402037 1.251554 2.501889 1.537014 2.567877 3.199648 3.400748 0.000000 2.602488 3.166835 2.155170 1.108105 2.199963 3.379307 3.313785 2.128810 0.000000 2.651656 3.747382 3.352558 2.223602 1.101378 2.238672 3.412726 2.689899 2.712890 0.000000 3.833902 4.506333 2.812192 2.179602 1.104678 2.194391 2.814374 3.470052 2.389664 1.790044 0.000000 4.939414 4.817117 3.354753 3.406586 2.219497 1.103195 2.223517 4.259289 4.238046 2.746585 2.475794 0.000000 3.830080 3.337677 2.943451 2.835568 2.191853 1.105993 2.200731 3.051724 3.894852 2.488813 3.095010 1.788486 0.000000 5.438686 4.711281 2.148172 3.141979 2.946762 2.199749 1.107784 4.343838 3.786206 3.999119 2.925836 2.419541 3.072397 0.000000 5.114574 3.758412 2.161827 3.241836 3.361785 2.218445 1.106442 3.845382 4.187124 4.233904 3.883606 2.798046 2.417067 1.787834 0.000000 3.920573 2.487222 1.025947 2.102081 3.270560 3.176898 2.134730 2.564157 2.709689 4.112709 3.805037 4.157131 3.426221 2.853730 2.323157 0.000000 0.995787 2.400498 4.463915 3.299473 3.932729 4.741331 5.281134 1.971387 3.513201 3.491058 4.797357 5.679882 4.367449 6.229354 5.682602 4.475768 0.000000 C5H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,5,7,4,8,3,1,2/CRV:5.3,8.1/rA:17OO1NCCCCC3HHHHHHHHH/rB:;;s3;s4;s5;s3s6;s1s2s4;s4;s5;s5;s6;s6;s7;s7;s3;s1;/rC:;;;;;;;;;;;;;;;;; 3.5720910 1.5917217 1.3527540 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= 2211 NPrTT= 11221 LenC2= 2167 LenP2D= 8169. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 98 RedAO= T EigKep= 4.19D-03 NBF= 98 NBsUse= 98 1.00D-06 EigRej= -1.00D+00 NBFU= 98 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= 98 98 98 98 98 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -400.424451807295 -400.488281713344 -0.063829906049 -400.536592312124 -0.048310598779 -400.096991741620 0.439600570504 -400.587371324372 -0.490379582753 -400.624288643821 -0.036917319449 -400.628321541218 -0.004032897397 -400.628544000940 -0.000222459722 -400.628553265526 -0.000009264586 -400.628546420355 0.000006845171 -400.628546459596 -0.000000039241 -400.628546537107 -0.000000077511 -400.628546544970 -0.000000007863 -400.628546554945 -0.000000009975 -400.628546555504 -0.000000000559 -400.628546555506 -0.000000000003 -400.628546555507 0.000000000000 -400.628546556 17 3.987575983678e+02 -1.717811009271e+03 5.279884701946e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=12752074. IVT= 48932 IEndB= 48932 NGot= 4160749568 MDV= 4148932111 LenX= 4148932111 LenY= 4148922066 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= 4851 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 4160749296 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=12747999. 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= 4851 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 3.85D-15 1.85D-09 XBig12= 7.77D+01 5.02D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 3.85D-15 1.85D-09 XBig12= 4.72D+01 2.23D+00. 51 vectors produced by pass 2 Test12= 3.85D-15 1.85D-09 XBig12= 4.98D-02 3.49D-02. 51 vectors produced by pass 3 Test12= 3.85D-15 1.85D-09 XBig12= 1.59D-05 4.01D-04. 26 vectors produced by pass 4 Test12= 3.85D-15 1.85D-09 XBig12= 7.30D-10 3.18D-06. 3 vectors produced by pass 5 Test12= 3.85D-15 1.85D-09 XBig12= 4.46D-14 2.34D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 233 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 72.785 2.228 64.243 -0.530 3.386 52.630 104.866 5.428 119.055 -2.432 14.904 87.453 (Enter /mnt/data/applications/G09/g09/l716.exe) PT243.600S 2017-04-13T04:23:56.000+02:00 -18.81620 -18.77397 -13.97763 -10.03800 -9.94769 -9.91820 -9.90662 -9.89886 -1.02169 -0.94221 -0.83718 -0.69689 -0.68138 -0.59358 -0.53118 -0.52334 -0.46840 -0.45389 -0.42420 -0.40264 -0.38954 -0.36541 -0.35179 -0.34967 -0.32721 -0.30961 -0.30652 -0.29603 -0.28172 -0.23862 -0.16843 -0.05734 0.03032 0.07394 0.09643 0.10805 0.11275 0.11918 0.13033 0.14348 0.15292 0.16241 0.18642 0.19449 0.20724 0.21887 0.23585 0.24563 0.26959 0.27365 0.29443 0.29988 0.33395 0.35049 0.37610 0.38231 0.39261 0.39930 0.43228 0.43958 0.44467 0.46169 0.48319 0.51102 0.57645 0.60771 0.63110 0.66646 0.70520 0.72152 0.78720 0.81695 0.82330 0.83918 0.89881 0.92434 0.94699 1.00363 1.01750 1.02858 1.08597 1.09877 1.14733 1.17847 1.20471 1.23427 1.35092 1.53728 1.57933 1.67796 22.36700 22.50642 22.59563 22.61647 22.65590 31.51215 41.44469 41.52250 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C H H H H H H H H H -0.412956 -0.237560 -0.325757 -0.171133 -0.451677 -0.442032 -0.400449 0.143998 0.270121 0.249941 0.230831 0.230678 0.222711 0.215736 0.215248 0.284314 0.377986 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.034971 -0.237560 -0.041443 0.098988 0.029095 0.011357 0.030535 0.143998 0.00000 4.93630870e-02 5.82890620e-01 -2.72865332e-01 7.27849468e+01 2.22847366e+00 6.42426128e+01 -5.29744323e-01 3.38616060e+00 5.26298846e+01 -13.9623 -0.0003 -0.0003 0.0004 5.0103 20.9352 46.0355 54.9713 162.1558 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.3000 54.4335 162.0953 222.5269 296.8673 404.5807 516.8799 536.9287 568.6686 622.9223 668.9743 746.2503 800.1768 866.4200 896.6212 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