Gaussian 09 GINC-KIMIK2065 CBGUSER 000068037 EM64L-G09RevD.01 1-Jun-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 110.051 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10760.inp" -scrdir="/scratch/" chk=000068037.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000068037 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 7 8 6 7 6 7 9 5 6 10 8 8 11 1.2325 1.2204 1.3832 1.3718 1.0157 1.3537 1.3804 1.015 1.2893 1.4877 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 6 4 1 1 3 2 2 3 5 5 7 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 7 9 9 6 10 10 8 3 4 4 3 8 8 7 11 11 123.9651 117.9399 118.095 125.2466 114.4855 120.2679 117.8976 122.2328 122.2725 115.4947 127.6539 118.5325 113.8136 123.5824 120.8731 115.5445 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 9 6 6 9 9 6 10 5 5 10 10 4 4 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 7 7 7 7 6 6 6 6 7 7 7 7 5 5 6 6 6 6 8 8 8 8 8 8 1 4 1 4 2 8 2 8 8 8 1 3 1 3 7 11 5 11 5 11 179.9469 -0.0293 -0.033 179.9908 179.9687 0.0018 -0.0515 179.9816 0.0196 -179.9666 -179.956 0.0202 0.0294 -179.9943 -0.0513 179.9878 -179.9288 0.034 0.0414 -179.9958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 57 100 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1442 LenP2D= 5706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 3.73D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01349 0.01604 0.01706 0.01927 0.01939 0.01954 0.01999 0.02397 0.11414 0.16054 0.16268 0.21309 0.23471 0.23593 0.23690 0.25244 0.30947 0.33609 0.44720 0.45051 0.45520 0.46813 0.47024 0.54699 0.66095 0.89767 0.94880 RFO step: Lambda=-1.07589065D-05. 1 2 3 0.00129811 0.00000238 0.00000000 0.00000242 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.37023 2.38045 2.66705 2.68782 1.93943 2.61159 2.67162 1.92973 2.50543 2.80052 2.06312 2.20448 2.02522 2.05348 2.22179 2.01313 2.04826 2.03902 2.17432 2.15001 1.95886 2.12963 2.18777 1.96578 2.17643 2.04211 2.06464 -3.14140 -0.00014 0.00021 3.14148 -3.14149 0.00001 0.00009 3.14159 -0.00008 3.14156 3.14145 0.00018 -0.00019 -3.14146 -0.00007 -3.14159 -3.14159 -0.00007 0.00010 -3.14157 -0.00082 -0.00102 -0.00141 0.00039 -0.00020 -0.00139 0.00046 -0.00015 0.00002 -0.00039 0.00000 -0.00013 0.00052 -0.00039 0.00006 -0.00012 0.00006 0.00016 0.00023 -0.00032 0.00009 0.00002 -0.00010 0.00008 -0.00026 0.00004 0.00023 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00049 0.00033 -0.00066 0.00177 -0.00014 -0.00015 0.00084 0.00008 0.00131 -0.00313 0.00009 0.00026 0.00140 -0.00166 -0.00020 -0.00011 0.00031 0.00024 0.00109 -0.00058 -0.00051 -0.00156 0.00137 0.00019 0.00001 -0.00229 0.00229 0.00007 -0.00003 0.00007 -0.00003 0.00003 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00010 0.00000 -0.00007 0.00003 -0.00006 -0.00001 0.00002 -0.00003 0.00003 -0.00002 -0.00064 -0.00115 -0.00279 0.00036 -0.00033 -0.00270 0.00079 -0.00034 -0.00043 0.00039 -0.00014 -0.00052 0.00252 -0.00200 0.00045 -0.00054 0.00009 0.00030 0.00075 -0.00095 0.00020 0.00020 -0.00073 0.00052 -0.00095 0.00065 0.00030 -0.00059 0.00035 -0.00059 0.00035 -0.00030 0.00003 -0.00030 0.00003 0.00018 0.00014 0.00045 -0.00048 0.00048 -0.00044 0.00030 0.00003 -0.00005 0.00022 -0.00039 -0.00012 -0.00113 -0.00082 -0.00344 0.00213 -0.00047 -0.00285 0.00163 -0.00026 0.00088 -0.00274 -0.00004 -0.00026 0.00392 -0.00366 0.00025 -0.00064 0.00040 0.00054 0.00184 -0.00153 -0.00030 -0.00136 0.00064 0.00072 -0.00094 -0.00164 0.00259 -0.00052 0.00032 -0.00052 0.00032 -0.00027 0.00004 -0.00027 0.00004 0.00022 0.00016 0.00035 -0.00048 0.00042 -0.00041 0.00024 0.00003 -0.00003 0.00019 -0.00036 -0.00014 2.36910 2.37963 2.66361 2.68995 1.93896 2.60874 2.67325 1.92947 2.50631 2.79778 2.06308 2.20422 2.02914 2.04982 2.22204 2.01249 2.04866 2.03956 2.17615 2.14848 1.95855 2.12827 2.18841 1.96650 2.17549 2.04046 2.06723 3.14126 0.00019 -0.00031 -3.14139 3.14143 0.00006 -0.00019 -3.14156 0.00014 -3.14147 -3.14138 -0.00030 0.00023 3.14131 0.00017 -3.14156 3.14157 0.00012 -0.00026 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001413 0.000387 0.004960 0.001298 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.380110e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 2 3 3 3 4 4 4 5 7 8 6 7 6 7 9 5 6 10 8 8 11 1.2543 1.2597 1.4113 1.4223 1.0263 1.382 1.4138 1.0212 1.3258 1.482 1.0918 -DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = -0.0014|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0014|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 6 6 7 5 5 6 4 1 1 3 2 2 3 5 5 7 3 3 3 4 4 4 5 6 6 6 7 7 7 8 8 8 7 9 9 6 10 10 8 3 4 4 3 8 8 7 11 11 126.3075 116.0366 117.6559 127.2994 115.3438 117.3568 116.8272 124.5792 123.1866 112.2342 122.0189 125.3499 112.6312 124.7005 117.0041 118.2954 -DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 7 7 9 9 6 6 9 9 6 10 5 5 10 10 4 4 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 7 7 7 6 6 6 6 7 7 7 7 5 5 6 6 6 6 8 8 8 8 8 1 4 1 4 2 8 2 8 8 8 1 3 1 3 7 11 5 11 5 180.0108 -0.0078 0.0119 -180.0066 180.0061 0.0008 0.0049 -180.0004 -0.0049 -180.002 -180.008 0.0102 -0.0109 180.0074 -0.004 -179.9998 180.0002 -0.004 0.0057 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 110.051 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; 0.000000 4.615377 0.000000 2.291503 2.327345 0.000000 2.289442 3.961730 2.337185 0.000000 3.544453 3.515089 2.760674 1.353677 0.000000 1.232536 3.580367 1.383201 1.380398 2.427896 0.000000 3.554289 1.220384 1.371789 2.745898 2.448970 2.432123 0.000000 3.985144 2.331759 2.396484 2.264479 1.289275 2.753569 1.487719 0.000000 2.520696 2.596606 1.015743 3.257677 3.776386 2.064357 2.055706 3.331832 0.000000 2.555458 4.974368 3.271544 1.014959 2.000366 2.085190 3.760144 3.147915 4.119142 0.000000 5.085997 2.546754 3.374796 3.282624 2.081429 3.853999 2.199829 1.101318 4.226107 4.072843 0.000000 3.9967832 2.0419259 1.3514703 -10.07345 -10.04191 -9.97067 -1.04646 -1.00694 -0.98702 -0.90665 -0.82055 -0.68215 -0.65247 -0.58696 -0.56632 -0.49785 -0.47562 -0.42851 -0.40665 -0.39960 -0.38921 -0.38076 -0.30430 -0.27893 -0.25557 -0.25136 -0.23565 -0.11163 -0.05834 0.03197 0.03879 0.05868 0.09441 0.11058 0.13675 0.15426 0.17133 0.21587 0.24826 0.26120 0.26602 0.28744 0.29039 0.31613 0.32339 0.33598 0.36327 0.39121 0.45065 0.46357 0.47762 0.50208 0.50389 0.53374 0.56254 0.58943 0.61545 0.65913 0.71854 0.72599 0.73620 0.76393 0.78510 0.78906 0.81152 0.82133 0.86670 0.89747 0.98631 1.05640 1.13240 1.20679 1.33077 1.41586 1.59752 1.64867 22.27248 22.36397 22.53244 31.33252 31.41701 31.46594 41.50310 41.52290 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 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 -18.77413 -18.77304 -14.10625 -14.08813 -14.08400 -10.07345 -10.04191 -9.97067 -1.04646 -1.00694 -0.98702 -0.90665 -0.82055 -0.68215 -0.65247 -0.58696 -0.56632 -0.49785 -0.47562 -0.42851 -0.40665 -0.39960 -0.38921 -0.38076 -0.30430 -0.27893 -0.25557 -0.25136 -0.23565 -0.11163 -0.05834 0.03197 0.03879 0.05868 0.09441 0.11058 0.13675 0.15426 0.17133 0.21587 0.24826 0.26120 0.26602 0.28744 0.29039 0.31613 0.32339 0.33598 0.36327 0.39121 0.45065 0.46357 0.47762 0.50208 0.50389 0.53374 0.56254 0.58943 0.61545 0.65913 0.71854 0.72599 0.73620 0.76393 0.78510 0.78906 0.81152 0.82133 0.86670 0.89747 0.98631 1.05640 1.13240 1.20679 1.33077 1.41586 1.59752 1.64867 22.27248 22.36397 22.53244 31.33252 31.41701 31.46594 41.50310 41.52290 0.00057 0.58055 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00000 -0.05910 0.04094 -0.08162 0.04311 0.03399 -0.01761 -0.02906 -0.01820 0.00168 0.00283 -0.00002 -0.01533 0.05451 0.00003 0.04045 0.00000 -0.00224 0.00000 0.00000 0.00015 -0.00097 0.00000 0.00001 0.00578 0.00002 -0.00673 0.02129 0.01266 0.02658 0.01162 -0.04218 -0.00001 0.02317 0.00004 0.00609 -0.00393 0.00003 -0.00687 0.00000 -0.02016 0.01469 -0.00436 0.00893 -0.00002 0.02072 -0.00001 -0.00405 0.01615 0.02188 -0.01194 0.00000 -0.00946 0.00711 0.00002 0.00257 0.00000 0.00319 -0.00002 0.00165 0.00357 -0.00470 -0.00970 0.01840 -0.00810 -0.00365 0.00733 0.00069 -0.01337 0.13421 0.06786 -0.00512 -0.00259 -0.00002 -0.00333 -0.00112 0.00157 -1.57241 -0.72292 0.00044 0.45929 0.00001 0.00001 0.00001 -0.00005 0.00003 0.00002 -0.07842 0.05441 -0.10856 0.05750 0.04545 -0.02367 -0.03907 -0.02446 0.00222 0.00381 -0.00002 -0.02064 0.07296 0.00004 0.05418 0.00000 -0.00297 0.00000 0.00000 0.00023 -0.00135 0.00000 0.00001 0.00742 0.00003 -0.00904 0.02883 0.01672 0.03570 0.01523 -0.05545 -0.00001 0.02935 0.00077 0.00846 -0.00450 0.00004 -0.00880 0.00000 -0.02597 0.01957 -0.00547 0.01350 -0.00003 0.03052 -0.00003 -0.00666 0.02099 0.02769 -0.01872 0.00000 -0.01572 0.01142 0.00003 0.00433 0.00001 0.00485 -0.00027 0.00235 0.00534 -0.00746 -0.01403 0.02865 -0.01340 -0.00613 0.01277 0.00103 -0.02230 0.22499 0.11372 0.00147 0.00113 0.00001 0.00228 0.00077 -0.00108 1.71348 0.78826 0.00006 0.00866 -0.00009 -0.00005 -0.00011 0.00026 -0.00027 -0.00019 0.22575 -0.15787 0.31630 -0.16965 -0.13523 0.07265 0.11907 0.07319 -0.00564 -0.01174 0.00007 0.06326 -0.21489 -0.00012 -0.16093 0.00001 0.00903 -0.00001 0.00000 -0.00151 0.00390 0.00000 -0.00005 -0.01415 -0.00010 0.02410 -0.08532 -0.03630 -0.09543 -0.03044 0.12851 -0.00004 -0.03704 -0.01772 -0.02934 -0.00553 -0.00016 0.01524 -0.00001 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-0.12747 0.01571 -0.05419 -0.09550 0.03371 -0.15974 -0.02721 -0.05000 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13248 0.85922 0.97423 0.83651 1.09961 1.24449 1.05412 0.25590 0.39725 0.37581 1.13248 0.85919 0.97637 0.83407 1.09750 1.29266 1.00784 0.24110 0.39022 0.35552 1.15912 0.83108 0.83803 0.68001 0.98657 1.01434 1.15597 -0.00046 0.23503 0.45332 1.15913 0.83116 0.83595 0.70105 0.96376 0.97098 1.18935 0.14360 0.16432 0.43943 1.15987 0.83018 0.90821 0.72173 0.88130 1.17167 0.83287 -0.11179 0.23088 0.26146 1.17436 0.81450 0.79756 0.06875 0.88112 0.86628 0.80328 0.08092 0.13657 0.14800 1.17442 0.81423 0.79865 0.17458 0.86305 0.92306 0.76288 0.05781 0.11582 0.15738 1.17435 0.81425 0.77396 0.51556 0.92879 0.89620 0.79398 0.08227 0.17038 0.20879 0.48208 0.14295 0.48615 0.13810 0.50232 0.22196 -0.7621 1.3006 -0.0001 1.5074 -56.4203 -44.5013 -44.7193 -1.8681 -0.0064 -0.0010 -7.8733 4.0457 3.8276 -1.8681 -0.0064 -0.0010 -2.8818 -16.9045 -0.0008 -4.2379 35.1457 0.0007 -0.0835 -1.5195 -0.0017 0.0004 -695.5600 -342.9608 -40.3644 -9.5913 -0.0286 -7.7132 -0.0042 0.0069 0.0033 -156.3833 -106.2689 -66.1521 -0.0011 -0.0122 -1.1565 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; 0.000000 4.708218 0.000000 2.361022 2.347280 0.000000 2.348011 4.052778 2.345342 0.000000 3.639901 3.643908 2.792952 1.381995 0.000000 1.254272 3.663956 1.411342 1.413762 2.505310 0.000000 3.679817 1.259681 1.422332 2.793218 2.488196 2.528270 0.000000 4.090786 2.437865 2.416911 2.306840 1.325816 2.837652 1.481970 0.000000 2.576062 2.571504 1.026304 3.274299 3.819233 2.077686 2.105098 3.358583 0.000000 2.573530 5.073673 3.277375 1.021171 2.039821 2.090061 3.814025 3.206140 4.128696 0.000000 5.182069 2.729095 3.414350 3.293251 2.064990 3.929289 2.218568 1.091758 4.281052 4.094384 0.000000 3.7937035 1.9543770 1.2898787 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 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 11 11 11 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 11 11 11 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 11 11 11 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= 1485 NPrTT= 7927 LenC2= 1439 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.03D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -430.071957912933 -429.660397111394 0.411560801539 -430.004064136253 -0.343667024859 -430.297893139881 -0.293829003629 -430.298166036796 -0.000272896915 -430.299613860783 -0.001447823987 -430.299834259820 -0.000220399038 -430.299872291464 -0.000038031644 -430.299873938605 -0.000001647140 -430.299874425068 -0.000000486463 -430.299911010494 -0.000036585426 -430.299911064583 -0.000000054089 -430.299911046311 0.000000018272 -430.299911068491 -0.000000022180 -430.299911069057 -0.000000000566 -430.299911069165 -0.000000000109 -430.299911069168 -0.000000000002 -430.299911069169 -0.000000000001 -430.299911069 18 4.291591854638e+02 -1.725683489023e+03 5.071951150311e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99829658e-01 5.11682487e-01 -2.38489658e-05 1 2 3 4 5 6 7 8 9 10 11 8 8 7 7 7 6 6 6 1 1 1 -0.035285350 -0.017589835 0.000017993 0.048234533 -0.043471440 -0.000001039 0.002438440 -0.010672977 -0.000000087 -0.000725339 0.010220165 0.000036190 -0.007208097 0.039656477 -0.000032854 -0.009347120 -0.005086917 -0.000061661 -0.004797730 0.051588298 0.000012402 0.025006040 -0.013947739 0.000006753 -0.004406229 -0.008249317 0.000007208 -0.006425249 -0.002757521 0.000007022 -0.007483900 0.000310807 0.000008071 0.051588298 0.018610967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -430.311559121910 -430.311611489724 -0.000052367814 -430.311575625496 0.000035864228 -430.311639576227 -0.000063950731 -430.311643141957 -0.000003565730 -430.311643239355 -0.000000097398 -430.311643266397 -0.000000027043 -430.311643267644 -0.000000001247 -430.311643267727 -0.000000000083 -430.311643267763 -0.000000000036 -430.311643267760 0.000000000003 -430.311643268 11 4.285374808665e+02 -1.710039475274e+03 4.998036983634e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=7948139. IVT= 41792 IEndB= 41792 NGot= 402653184 MDV= 395611982 LenX= 395611982 LenY= 395604145 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.781186 -18.779731 -14.108987 -14.100376 -14.083964 -10.077925 -10.050566 -9.980731 -1.027849 -0.988141 -0.974006 -0.887655 -0.815794 -0.677111 -0.645025 -0.581093 -0.555122 -0.485619 -0.462003 -0.431140 -0.411144 -0.391284 -0.388659 -0.375118 -0.309874 -0.275210 -0.257706 -0.256789 -0.243152 -0.127169 -0.066679 0.022513 0.030454 0.050736 0.081765 0.103742 0.111616 0.132028 0.169046 0.220455 0.227846 0.248082 0.260294 0.281849 0.289608 0.312942 0.321752 0.328660 0.331819 0.381148 0.438943 0.455896 0.462044 0.467629 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13255 0.85915 0.97872 0.84749 1.08087 1.23405 1.05883 0.25906 0.39810 0.38287 1.13256 0.85912 0.98054 0.85356 1.10968 1.24480 1.00893 0.27769 0.37693 0.36525 1.15922 0.83106 0.83577 0.71726 0.96524 1.00356 1.14193 0.02650 0.24265 0.46502 1.15921 0.83114 0.83637 0.72209 0.95414 0.96041 1.17330 0.15166 0.17058 0.44685 1.16005 0.83003 0.91940 0.76325 0.86313 1.13917 0.82305 -0.08740 0.23308 0.26427 1.17448 0.81453 0.79941 0.10362 0.86799 0.84626 0.78745 0.07163 0.13606 0.15379 1.17456 0.81424 0.80046 0.20418 0.83254 0.90828 0.75117 0.05400 0.09975 0.16502 1.17437 0.81428 0.77438 0.50111 0.91641 0.89661 0.79179 0.06313 0.16539 0.22049 0.47902 0.14867 0.48479 0.14360 0.50595 0.21783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C H H H -0.231693 -0.209069 -0.388208 -0.405741 0.091960 0.244778 0.195803 -0.317963 0.372302 0.371610 0.276221 0.00000 -2.71983850e-01 6.51820633e-01 -6.48470030e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6913 1.6568 -0.0002 1.7952 -56.2898 -44.9444 -45.1969 -1.1755 0.0015 0.0003 -7.4794 3.8659 3.6135 -1.1755 0.0015 0.0003 -2.5485 -14.6431 0.0025 -4.5262 37.0851 -0.0019 -0.2132 -1.1690 0.0025 -0.0048 -724.9287 -360.4694 -41.2552 -6.6940 0.0452 -3.3853 0.0120 0.0341 0.0125 -164.7985 -111.0730 -69.2105 0.0055 0.0105 -0.6078 0 -430.3116433 8.636E-9 6.953E-4 -5.5607593,2.8742114,2.6865478,-0.8739917,0.0011482,0.0002183 C01 [X(C3H3N3O2)] -0.2719839 0.6518206 -0.0000648 @ 0.000613706 0.000590189 -0.000016930 -0.000839361 0.000584752 0.000006261 -0.002202112 0.000189117 -0.000007732 0.000907556 0.001201770 -0.000010497 -0.001294244 -0.000871312 -0.000001950 0.000833903 -0.001546049 0.000043420 0.000961287 -0.000104115 -0.000017298 0.000423556 -0.000305803 0.000006753 0.000471975 0.000189054 -0.000000636 0.000174602 -0.000001709 -0.000001372 -0.000050868 0.000074106 -0.000000017 110.051 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000068037 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H3N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 110.051 0 1 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27129.inp" -scrdir="/scratch/" chk=000068037-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 000068037 1 2 3 4 5 6 7 8 9 10 11 16 16 14 14 14 12 12 12 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 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 (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| 0.002199 0.000695 0.006977 0.002138 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.488512e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 351.3866337975 86 204 86 29 29 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 11 11 11 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; 0.000000 4.708218 0.000000 2.361022 2.347281 0.000000 2.348011 4.052778 2.345341 0.000000 3.639901 3.643908 2.792952 1.381995 0.000000 1.254272 3.663956 1.411341 1.413762 2.505310 0.000000 3.679817 1.259681 1.422333 2.793218 2.488196 2.528271 0.000000 4.090786 2.437865 2.416911 2.306840 1.325816 2.837653 1.481970 0.000000 2.576062 2.571504 1.026304 3.274299 3.819233 2.077686 2.105099 3.358584 0.000000 2.573530 5.073673 3.277375 1.021171 2.039822 2.090061 3.814025 3.206140 4.128696 0.000000 5.182069 2.729094 3.414351 3.293251 2.064990 3.929289 2.218568 1.091758 4.281052 4.094384 0.000000 C3H3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 110.051 AuxInfo=1/0/N:8,7,6,5,3,4,2,1/CRV:1.3,2.3,3.3,4.2,7.1,8.1/rA:11O1O1NNN2C3C3C3HHH/rB:;;;s4;s1s3s4;s2s3;s5s7;s3;s4;s8;/rC:;;;;;;;;;;; 3.7937034 1.9543767 1.2898786 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= 1485 NPrTT= 7927 LenC2= 1439 LenP2D= 5656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 86 RedAO= T EigKep= 4.03D-03 NBF= 86 NBsUse= 86 1.00D-06 EigRej= -1.00D+00 NBFU= 86 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= 85 85 85 85 85 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -430.077403572790 -429.175624483201 0.901779089589 -429.630710404356 -0.455085921156 -430.278045187010 -0.647334782654 -430.294785315333 -0.016740128322 -430.306912195579 -0.012126880246 -430.311351643195 -0.004439447616 -430.311588358152 -0.000236714957 -430.311602317858 -0.000013959706 -430.311605870815 -0.000003552958 -430.311640353350 -0.000034482535 -430.311640239533 0.000000113817 -430.311640395191 -0.000000155658 -430.311640422838 -0.000000027646 -430.311640428907 -0.000000006069 -430.311640430497 -0.000000001590 -430.311640430544 -0.000000000047 -430.311640430547 -0.000000000002 -430.311640430549 -0.000000000002 -430.311640431 19 4.285374859478e+02 -1.710039414677e+03 4.998036545016e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=7948451. IVT= 42104 IEndB= 42104 NGot= 4160749568 MDV= 4153708054 LenX= 4153708054 LenY= 4153700217 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= 3741 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= 11. Will process 12 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111 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= 4160749368 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=7924515. 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= 3741 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 4.59D-15 2.78D-09 XBig12= 2.86D+02 1.25D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 4.59D-15 2.78D-09 XBig12= 1.07D+02 2.13D+00. 33 vectors produced by pass 2 Test12= 4.59D-15 2.78D-09 XBig12= 6.69D-01 1.38D-01. 33 vectors produced by pass 3 Test12= 4.59D-15 2.78D-09 XBig12= 1.71D-03 6.41D-03. 29 vectors produced by pass 4 Test12= 4.59D-15 2.78D-09 XBig12= 5.71D-07 1.03D-04. 8 vectors produced by pass 5 Test12= 4.59D-15 2.78D-09 XBig12= 4.25D-11 1.34D-06. 2 vectors produced by pass 6 Test12= 4.59D-15 2.78D-09 XBig12= 1.11D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 171 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 57.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 87.623 -0.034 59.197 -0.008 0.003 24.711 225.162 14.435 117.968 -0.025 0.005 35.107 (Enter /mnt/data/applications/G09/g09/l716.exe) PT122.300S Thu Jun 1 17:04:25 2017 -18.78118 -18.77973 -14.10899 -14.10038 -14.08396 -10.07792 -10.05057 -9.98073 -1.02785 -0.98814 -0.97401 -0.88765 -0.81579 -0.67711 -0.64503 -0.58109 -0.55512 -0.48562 -0.46200 -0.43114 -0.41114 -0.39128 -0.38866 -0.37512 -0.30987 -0.27521 -0.25771 -0.25679 -0.24315 -0.12717 -0.06668 0.02251 0.03045 0.05074 0.08176 0.10374 0.11162 0.13203 0.16905 0.22045 0.22784 0.24808 0.26030 0.28185 0.28960 0.31294 0.32175 0.32866 0.33182 0.38115 0.43894 0.45590 0.46204 0.46763 0.49820 0.51577 0.54986 0.57697 0.60700 0.65446 0.70169 0.73005 0.73236 0.75454 0.78136 0.78872 0.80421 0.81243 0.86163 0.91467 0.96902 1.05427 1.13539 1.20156 1.33026 1.39675 1.60283 1.64830 22.25328 22.34200 22.52344 31.32674 31.40907 31.44196 41.49768 41.51376 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N N C C C H H H -0.231694 -0.209067 -0.388173 -0.405757 0.091951 0.244782 0.195770 -0.317946 0.372296 0.371615 0.276221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N N N C C C -0.231694 -0.209067 -0.015876 -0.034141 0.091951 0.244782 0.195770 -0.041725 0.00000 2.89363841e-01 6.44310662e-01 6.43964965e-05 8.76229370e+01 -3.44021671e-02 5.91968439e+01 -7.83341501e-03 2.78569524e-03 2.47109409e+01 -0.0008 0.0004 0.0009 10.7793 14.6425 16.7084 157.9466 172.6366 354.9861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 157.9327 172.6317 354.9860 424.7063 493.5957 508.3908 532.9745 676.8026 694.9457 707.9729 718.3501 777.5373 859.4991 936.7042 963.7938 1069.9682 1197.6530 1309.3072 1320.4393 1361.2491 1416.7150 1540.5848 1639.0309 1684.1520 3201.0289 3513.8088 3572.9831 7.0531 5.6190 12.1944 6.5569 6.2816 8.4819 8.9988 1.6805 2.3786 12.5538 1.9439 1.8854 1.4270 3.2675 5.2308 5.2261 5.2379 1.3781 5.3541 1.8240 1.5151 5.2066 6.9205 5.8555 1.0936 1.0775 1.0798 0.1037 0.0987 0.9054 0.6968 0.9017 1.2916 1.5061 0.4535 0.6768 3.7073 0.5910 0.6716 0.6211 1.6892 2.8628 3.5251 4.4266 1.3919 5.5001 1.9913 1.7917 7.2808 10.9537 9.7853 6.6023 7.8382 8.1216 4.6273 1.0357 21.7654 1.2874 4.6377 22.8210 14.3474 40.1443 0.1790 5.9717 95.1277 154.3752 35.1200 15.4285 12.3706 21.3894 51.5153 20.9358 124.8546 11.3724 2.3959 13.6901 357.1729 526.4695 0.3457 57.7282 92.8867 8 8 7 7 7 6 6 6 1 1 1 0.00 0.00 0.16 0.00 0.00 0.36 0.00 0.00 -0.47 0.00 0.00 0.18 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.19 0.00 0.00 -0.53 0.00 0.00 0.44 0.00 0.00 -0.27 0.00 0.00 0.30 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 -0.35 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.31 0.00 0.00 -0.21 0.00 0.00 -0.41 0.00 0.00 0.66 0.33 0.43 0.00 -0.31 0.44 0.00 0.01 -0.32 0.00 -0.09 -0.16 0.00 0.00 -0.12 0.00 0.02 -0.13 0.00 0.00 -0.10 0.00 0.05 -0.15 0.00 0.01 -0.32 0.00 -0.04 -0.24 0.00 0.00 -0.24 0.00 0.00 0.00 0.05 0.00 0.00 0.12 0.00 0.00 0.13 0.00 0.00 -0.23 0.00 0.00 0.43 0.00 0.00 -0.13 0.00 0.00 -0.30 0.00 0.00 -0.27 0.00 0.00 0.73 0.00 0.00 0.12 0.00 0.00 0.05 -0.15 -0.23 0.00 0.01 0.28 0.00 0.16 -0.11 0.00 -0.06 0.16 0.00 -0.20 0.12 0.00 0.04 0.11 0.00 0.24 -0.15 0.00 0.01 -0.19 0.00 0.42 -0.11 0.00 -0.14 0.28 0.00 -0.20 -0.52 0.00 -0.04 0.08 0.00 0.38 0.03 0.00 -0.03 -0.23 0.00 -0.28 -0.18 0.00 -0.05 0.21 0.00 -0.20 -0.23 0.00 0.25 0.16 0.00 -0.03 0.20 0.00 -0.40 -0.22 0.00 -0.14 -0.41 0.00 -0.14 0.02 0.00 0.33 -0.24 0.00 0.04 0.12 0.00 0.10 0.20 0.00 -0.13 -0.10 0.00 -0.24 -0.14 0.00 0.31 -0.15 0.00 -0.04 0.21 0.00 -0.35 0.11 0.00 -0.22 0.19 0.00 -0.33 0.22 0.00 -0.32 0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.11 0.00 0.00 -0.95 0.00 0.00 0.19 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 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