Gaussian 09 GINC-KIMIK2063 CBGUSER 000078486 EM64L-G09RevD.01 13-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 82.0376 0 1 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2067.inp" -scrdir="/scratch/" chk=000078486.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 000078486 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 5 5 5 6 6 3 3 4 5 6 7 8 9 10 11 1.2377 1.2376 1.4246 1.4819 1.3337 1.0956 1.0958 1.0952 1.0851 1.0865 estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 5 4 4 4 7 7 8 4 4 10 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 2 4 4 5 6 6 7 8 9 8 9 9 10 11 11 125.6848 117.1552 117.16 114.9994 115.1766 129.824 111.2655 110.8255 111.5391 107.1172 108.7866 107.1132 124.7765 119.5168 115.6991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 3 6 6 6 3 3 5 5 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 5 6 5 6 7 8 9 7 8 9 10 11 10 11 149.9971 -29.9938 -29.9787 150.0303 -55.3358 -174.4103 66.3412 124.6535 5.579 -113.6695 -1.1494 179.9013 178.8613 -0.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 100 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= 1081 NPrTT= 5601 LenC2= 1067 LenP2D= 4260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.19D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 49 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00388 0.01691 0.02978 0.03010 0.07332 0.07422 0.09715 0.15368 0.16003 0.16013 0.16064 0.16543 0.24996 0.25889 0.30559 0.32920 0.34072 0.34179 0.34495 0.35096 0.35366 0.38993 0.44054 0.61397 0.72660 0.88622 RFO step: Lambda=-2.13317653D-07. 1 2 3 0.00261971 0.00000503 0.00000000 0.00000487 0.00000028 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 2.43597 2.44158 2.84242 2.84320 2.55974 2.08588 2.08227 2.08613 2.06706 2.06634 2.16718 2.08154 2.03447 2.00315 2.04891 2.23112 1.94003 1.91383 1.93986 1.90350 1.86249 1.90298 2.10976 2.09873 2.07470 3.14083 -0.00121 -0.00047 3.14067 -1.03243 -3.13851 1.03936 2.10967 0.00359 -2.10172 0.00049 -3.14121 3.14156 -0.00014 0.00000 0.00008 -0.00001 -0.00007 0.00004 -0.00001 -0.00003 -0.00005 -0.00003 -0.00004 -0.00015 0.00011 0.00004 -0.00005 -0.00008 0.00013 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00011 0.00000 0.00011 0.00002 0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00014 0.00017 -0.00016 -0.00014 0.00007 0.00005 -0.00010 -0.00024 -0.00007 -0.00009 -0.00054 0.00038 0.00016 -0.00016 -0.00042 0.00058 -0.00028 0.00005 -0.00010 -0.00013 -0.00013 0.00060 -0.00076 0.00008 0.00068 -0.00170 -0.00158 -0.00236 -0.00224 -0.00434 -0.00403 -0.00475 -0.00447 -0.00416 -0.00489 0.00016 -0.00028 0.00030 -0.00015 -0.00004 0.00004 0.00010 -0.00008 0.00004 0.00001 0.00000 0.00001 0.00001 -0.00004 -0.00002 0.00007 -0.00005 -0.00007 -0.00002 0.00009 0.00003 0.00001 0.00007 -0.00005 0.00001 -0.00007 -0.00023 -0.00004 0.00026 0.00083 0.00078 0.00114 0.00108 -0.00064 -0.00060 -0.00056 -0.00058 -0.00054 -0.00051 -0.00047 0.00051 -0.00053 0.00045 0.00009 0.00021 -0.00006 -0.00022 0.00010 0.00006 -0.00010 -0.00023 -0.00006 -0.00013 -0.00056 0.00046 0.00010 -0.00023 -0.00044 0.00067 -0.00026 0.00006 -0.00003 -0.00018 -0.00012 0.00053 -0.00099 0.00005 0.00095 -0.00087 -0.00080 -0.00123 -0.00116 -0.00498 -0.00463 -0.00532 -0.00505 -0.00471 -0.00539 -0.00031 0.00023 -0.00023 0.00031 2.43607 2.44179 2.84236 2.84298 2.55984 2.08594 2.08217 2.08590 2.06700 2.06621 2.16662 2.08199 2.03458 2.00292 2.04848 2.23179 1.93978 1.91389 1.93983 1.90333 1.86237 1.90351 2.10877 2.09878 2.07564 3.13996 -0.00202 -0.00169 3.13951 -1.03741 3.14004 1.03405 2.10462 -0.00111 -2.10711 0.00018 -3.14098 3.14133 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000053 0.007207 0.002620 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.020493e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 1 2 3 4 4 5 5 5 6 6 3 3 4 5 6 7 8 9 10 11 1.2891 1.292 1.5041 1.5046 1.3546 1.1038 1.1019 1.1039 1.0938 1.0935 -DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 1 1 2 3 3 5 4 4 4 7 7 8 4 4 10 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 2 4 4 5 6 6 7 8 9 8 9 9 10 11 11 124.1701 119.2632 116.5667 114.7719 117.3942 127.8339 111.1557 109.6542 111.1456 109.0627 106.7131 109.0328 120.8802 120.2485 118.8713 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 1 1 2 2 3 3 3 6 6 6 3 3 5 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 5 6 5 6 7 8 9 7 8 9 10 11 10 179.9565 -0.0696 -0.0267 179.9472 -59.154 180.1766 59.5512 120.8753 0.2059 -120.4195 0.028 -179.9779 179.998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.0376 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.202381 0.000000 1.237702 1.237567 0.000000 2.273979 2.273924 1.424626 0.000000 3.524285 2.701234 2.451509 1.481881 0.000000 2.627688 3.392563 2.329102 1.333655 2.550687 0.000000 3.688187 2.831539 2.714183 2.138680 1.095585 3.279029 0.000000 4.341529 3.773736 3.386227 2.133381 1.095780 2.727393 1.762877 0.000000 4.008251 2.615002 2.798149 2.141780 1.095230 3.228305 1.781204 1.762545 0.000000 2.408291 3.734780 2.589477 2.146369 3.540813 1.085094 4.190621 3.809202 4.148661 0.000000 3.696597 4.311256 3.334593 2.094455 2.824548 1.086450 3.619031 2.557208 3.524204 1.838546 0.000000 5.3872080 3.9092938 2.4304822 -9.91815 -1.16129 -0.99408 -0.80625 -0.66881 -0.65717 -0.50371 -0.50291 -0.48113 -0.45602 -0.41216 -0.39804 -0.38294 -0.36468 -0.28009 -0.27491 -0.25713 -0.23730 -0.12817 -0.03636 0.09077 0.10113 0.10365 0.11662 0.15452 0.16099 0.18757 0.20292 0.22615 0.23616 0.25709 0.26795 0.30319 0.31990 0.34784 0.36364 0.37606 0.46587 0.51438 0.52242 0.55749 0.56133 0.60685 0.64074 0.70331 0.71757 0.76624 0.78427 0.84454 0.87671 0.90484 1.05018 1.07130 1.10840 1.15879 1.22108 1.29095 1.55307 1.74963 22.32299 22.59308 22.65784 31.29380 41.46196 41.56919 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 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 -18.80008 -18.79685 -14.21561 -9.97718 -9.93250 -9.91815 -1.16129 -0.99408 -0.80625 -0.66881 -0.65717 -0.50371 -0.50291 -0.48113 -0.45602 -0.41216 -0.39804 -0.38294 -0.36468 -0.28009 -0.27491 -0.25713 -0.23730 -0.12817 -0.03636 0.09077 0.10113 0.10365 0.11662 0.15452 0.16099 0.18757 0.20292 0.22615 0.23616 0.25709 0.26795 0.30319 0.31990 0.34784 0.36364 0.37606 0.46587 0.51438 0.52242 0.55749 0.56133 0.60685 0.64074 0.70331 0.71757 0.76624 0.78427 0.84454 0.87671 0.90484 1.05018 1.07130 1.10840 1.15879 1.22108 1.29095 1.55307 1.74963 22.32299 22.59308 22.65784 31.29380 41.46196 41.56919 -0.00092 0.58052 -0.00001 0.00000 0.00000 0.00000 -0.06488 -0.08760 0.03271 -0.02455 -0.02696 -0.06191 0.00806 -0.01372 0.05294 -0.01788 0.00119 0.01259 0.00580 -0.00250 0.00171 0.00130 -0.00196 -0.00008 -0.00315 -0.00818 -0.00309 -0.01820 -0.02585 -0.01683 -0.00298 0.03504 0.01766 -0.01132 -0.00459 -0.00317 -0.04196 0.01051 0.01821 0.00635 0.00044 0.01130 -0.00096 -0.00625 0.01171 -0.00681 0.01394 -0.00639 -0.00235 0.00066 -0.00351 -0.00497 0.00359 -0.00436 0.00867 0.00609 -0.00128 0.00029 -0.00677 0.00256 -0.00146 -0.00370 0.10346 0.11316 -0.00273 -0.00098 0.00041 -0.00871 -1.18435 -1.26198 -0.00069 0.45930 0.00002 0.00002 0.00002 0.00003 -0.08607 -0.11646 0.04375 -0.03293 -0.03602 -0.08277 0.01078 -0.01826 0.07082 -0.02376 0.00163 0.01684 0.00778 -0.00344 0.00239 0.00167 -0.00245 -0.00008 -0.00425 -0.01116 -0.00416 -0.02473 -0.03463 -0.02312 -0.00426 0.04684 0.02380 -0.01465 -0.00610 -0.00376 -0.05583 0.01401 0.02450 0.00791 0.00130 0.01729 -0.00232 -0.00808 0.01342 -0.00868 0.01819 -0.00647 -0.00475 -0.00019 -0.00589 -0.00703 0.00522 -0.00625 0.01267 0.00952 -0.00248 0.00036 -0.01216 0.00405 -0.00250 -0.00588 0.17376 0.19016 0.00051 0.00019 -0.00010 0.00618 1.28989 1.37906 -0.00030 0.00893 -0.00005 -0.00024 -0.00020 -0.00025 0.24857 0.33848 -0.13074 0.09935 0.10672 0.24203 -0.03171 0.05113 -0.20770 0.06764 -0.00583 -0.04907 -0.02307 0.01152 -0.00898 0.00051 0.00150 -0.00074 0.01172 0.03282 0.01407 0.07473 0.09221 0.07472 0.01710 -0.12360 -0.06844 0.02459 0.01111 -0.00378 0.13879 -0.03572 -0.06732 -0.00415 -0.02263 -0.10263 0.03027 0.01243 0.03910 0.00989 -0.03400 -0.04325 0.05353 0.03397 0.04015 0.01839 -0.01445 0.02605 -0.04801 -0.06068 0.02281 0.00170 0.10512 -0.03871 0.03015 0.06920 -1.51611 -1.71281 0.01797 0.00750 -0.00137 -0.00117 -0.30965 -0.36326 0.00098 -0.00841 0.00106 0.00071 0.00069 0.00084 0.16392 0.26529 -0.11279 0.09734 0.10192 0.31242 -0.04250 0.08085 -0.28002 0.06894 0.00205 -0.07217 -0.03750 0.02873 -0.00492 -0.11593 0.09353 0.01497 0.05891 0.16763 0.03091 0.23722 0.50591 0.22579 0.01720 -0.71446 -0.33260 0.40977 0.16880 0.22349 1.05938 -0.24848 -0.38406 -0.44611 0.16109 0.28350 -0.06192 0.33255 -1.41415 0.53056 -0.32956 0.66065 -0.10684 -0.45077 0.37508 0.74595 -0.51478 0.25565 -0.67793 -0.01303 0.00734 -0.04523 -0.12876 0.26482 -0.13068 -0.65082 3.08965 3.87457 -0.05493 -0.02269 0.00713 -0.05271 0.38792 0.53222 0.00001 -0.00099 0.00009 -0.00004 0.00004 -0.00002 -0.08095 -0.10325 -0.02026 0.03222 0.04893 0.05230 -0.00127 -0.03584 -0.22595 0.12203 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0.41900 0.05549 -0.91928 -1.61838 -0.51730 -0.01372 0.22365 -0.06450 -1.28984 0.64953 -0.48984 0.08811 -0.13029 3.07199 -0.69223 2.40730 0.04489 0.09683 -0.02001 -0.02462 0.08872 0.09949 -0.00032 0.01836 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 H 1S 2S 8 H 1S 2S 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 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 H 1S|2S|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S 1.13264 0.85891 0.98378 0.91527 1.25797 1.04134 1.03458 0.36858 0.26038 0.34257 1.13265 0.85891 0.98447 0.91620 1.32627 0.97474 1.03099 0.40786 0.21536 0.34448 1.15951 0.83058 0.90528 0.54990 1.04275 0.96543 0.97946 0.17079 0.06571 0.28106 1.17442 0.81408 0.78473 0.22596 0.78675 0.96577 0.82544 -0.11632 -0.08599 0.18401 1.17413 0.81437 0.72702 0.69904 0.92484 0.89503 0.94464 0.19523 0.14689 0.22309 1.17440 0.81420 0.75773 0.62350 0.96944 0.93118 0.73148 0.25973 0.11948 0.23064 0.50812 0.23936 0.50980 0.25990 0.50625 0.22481 0.50788 0.22299 0.51415 0.25342 -4.1418 0.3384 0.0311 4.1558 -36.5219 -34.8704 -34.9182 0.1759 0.2538 2.5918 -1.0851 0.5664 0.5187 0.1759 0.2538 2.5918 -2.8461 6.8867 -0.9518 -4.1970 1.2247 0.5547 5.8651 -1.7040 1.9320 1.1639 -327.0761 -243.0687 -52.7889 -10.3301 -0.5226 -4.0842 -0.0859 -0.1198 -4.4588 -100.0407 -66.9411 -49.8369 1.6959 -2.2013 0.7714 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.280765 0.000000 1.289060 1.292030 0.000000 2.412407 2.381200 1.504142 0.000000 3.721141 2.720564 2.534288 1.504556 0.000000 2.758614 3.588833 2.443801 1.354556 2.568781 0.000000 4.029919 2.678037 2.810722 2.163515 1.103803 3.287552 0.000000 4.543113 3.811555 3.471824 2.143144 1.101889 2.706213 1.796389 0.000000 4.032414 2.683020 2.813605 2.163488 1.103934 3.285239 1.771410 1.796161 0.000000 2.404067 3.918208 2.638030 2.133596 3.547298 1.093842 4.185441 3.793144 4.183796 0.000000 3.851892 4.498998 3.456217 2.126674 2.838726 1.093460 3.607502 2.524969 3.603519 1.883395 0.000000 5.1949983 3.6949372 2.1887786 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= 70 70 70 70 70 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 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 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 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= 1081 NPrTT= 5601 LenC2= 1065 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.19D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.763031232999 -321.852630192053 -0.089598959054 -321.972760792050 -0.120130599997 -321.513338511470 0.459422280579 -321.956504370487 -0.443165859017 -322.006732028894 -0.050227658407 -322.007971710383 -0.001239681489 -322.008181743870 -0.000210033487 -322.008183882361 -0.000002138491 -322.008184881141 -0.000000998780 -322.008177403270 0.000007477871 -322.008177379456 0.000000023815 -322.008177404390 -0.000000024935 -322.008177431538 -0.000000027147 -322.008177433069 -0.000000001531 -322.008177433196 -0.000000000127 -322.008177433196 0.000000000000 -322.008177433201 -0.000000000005 -322.008177433 18 3.212570189965e+02 -1.226760472866e+03 3.473380578804e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62952672e+00 1.33130431e-01 1.22283099e-02 1 2 3 4 5 6 7 8 9 10 11 8 8 7 6 6 6 1 1 1 1 1 0.047740972 0.053390313 -0.017589733 0.030795585 -0.065218013 0.017844117 -0.019239317 0.003888357 -0.001494393 -0.023528574 -0.000603868 -0.002783057 -0.014499619 -0.004580680 0.000757921 -0.024640190 0.017853119 0.005187103 0.003796209 -0.004032027 -0.003428427 -0.004313541 0.003043614 -0.000053111 0.003386648 -0.004879216 0.001971419 0.006874196 0.000893633 -0.001013920 -0.006372369 0.000244768 0.000602082 0.065218013 0.020070064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -322.023355321206 -322.023382853408 -0.000027532202 -322.023382755373 0.000000098035 -322.023382813458 -0.000000058085 -322.023382916651 -0.000000103193 -322.023382920388 -0.000000003738 -322.023382920556 -0.000000000167 -322.023382920565 -0.000000000010 -322.023382920563 0.000000000002 -322.023382921 9 3.206462167424e+02 -1.211393437266e+03 3.401415741777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=4013263. IVT= 34112 IEndB= 34112 NGot= 402653184 MDV= 399530218 LenX= 399530218 LenY= 399524877 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= 2485 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 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 -18.805215 -18.803707 -14.211404 -9.988000 -9.940291 -9.921687 -1.112662 -0.958082 -0.786916 -0.661623 -0.650558 -0.507131 -0.477037 -0.472647 -0.453333 -0.414722 -0.390552 -0.382748 -0.364851 -0.277781 -0.267436 -0.259426 -0.241068 -0.143343 -0.039642 0.053466 0.089376 0.093734 0.110743 0.143440 0.153957 0.163322 0.193689 0.207163 0.228958 0.232531 0.257596 0.302568 0.303679 0.319821 0.361354 0.372405 0.447691 0.490377 0.520028 0.542598 0.549778 0.603345 0.654824 0.666095 0.721693 0.782823 0.797230 0.843468 0.898631 0.908852 1.041921 1.069044 1.117401 1.155552 1.211227 1.299162 1.549514 1.723174 22.312322 22.583313 22.636441 31.293917 41.441392 41.541457 29.116926 29.116875 22.047412 15.957402 15.955118 15.955930 2.502015 2.822234 1.744512 1.486245 2.027855 2.471424 1.370408 1.671379 2.193159 1.602433 1.074596 1.294089 1.225013 1.771209 1.966010 2.371418 2.579445 2.413632 1.834809 3.006054 1.212901 1.277309 1.123036 2.091619 0.891975 1.882369 1.246322 2.314792 1.409284 2.057718 1.245450 1.325619 1.821731 2.127816 1.593658 1.496163 2.328824 2.978159 2.056368 2.793843 2.368042 2.378572 2.670578 2.241962 2.323560 2.442377 2.361060 2.970119 3.071724 2.839060 2.518203 2.603478 2.592573 2.858235 2.592474 3.641041 4.877714 5.339888 57.400386 57.397787 57.393337 80.070045 105.851674 105.839537 3.206462167424D+02 PT276.100S 2017-06-13T10:11:02.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.196034 -0.191921 0.049530 0.441153 -0.744276 -0.611782 0.252515 0.230303 0.268942 0.269138 0.232433 0.00000 -9.92169 -1.11266 -0.95808 -0.78692 -0.66162 -0.65056 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1.03810 1.04000 0.36548 0.27908 0.36682 1.13277 0.85882 0.99173 0.93542 1.32532 0.93197 1.02575 0.42031 0.21456 0.36900 1.15970 0.83051 0.90230 0.63125 1.00655 0.93894 0.95538 0.17739 0.04365 0.30562 1.17457 0.81411 0.78456 0.27761 0.74990 0.95644 0.80644 -0.11638 -0.08872 0.20071 1.17417 0.81438 0.72687 0.70617 0.91410 0.88555 0.94313 0.19253 0.13868 0.22793 1.17444 0.81422 0.75903 0.62904 0.96488 0.93743 0.70954 0.25948 0.11857 0.22918 0.50371 0.23692 0.50753 0.27046 0.50369 0.23702 0.50259 0.22735 0.50928 0.25240 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.213528 -0.205660 0.048712 0.440775 -0.723525 -0.595816 0.259365 0.222003 0.259291 0.270062 0.238321 0.00000 -1.72435836e+00 1.81057577e-01 -1.18158569e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3829 0.4602 -0.0300 4.4071 -36.7805 -35.0599 -35.0810 -0.1001 -0.0646 0.0059 -1.1400 0.5806 0.5594 -0.1001 -0.0646 0.0059 -7.4902 7.3625 -0.7791 -5.6562 1.8098 -0.2439 5.7356 -1.9870 1.6283 -1.6979 -358.1742 -259.8892 -44.5023 -11.6192 -5.2200 -2.9260 -16.6921 -3.2274 -17.3304 -108.9622 -71.0420 -51.4790 -6.3533 -2.3311 1.4172 0 -322.0233829 6.372E-9 7.453E-5 -0.8475861,0.4316536,0.4159326,-0.0744029,-0.0480455,0.0043498 C01 [X(C3H5N1O2)] -1.7243584 0.1810576 -0.0118159 @ 0.000086052 -0.000063161 0.000010228 0.000101740 -0.000047534 0.000020926 -0.000189935 0.000159967 -0.000031102 -0.000097544 -0.000124816 -0.000008733 0.000031851 -0.000012471 0.000072800 -0.000075063 0.000192205 0.000005387 0.000000575 0.000017337 0.000000243 0.000030021 -0.000001046 -0.000012876 0.000026992 0.000027199 -0.000056031 0.000060853 -0.000091185 0.000006763 0.000024457 -0.000056495 -0.000007604 82.0376 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000078486 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 27 C1[X(C3H5NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 82.0376 0 1 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26610.inp" -scrdir="/scratch/" chk=000078486-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 000078486 1 2 3 4 5 6 7 8 9 10 11 16 16 14 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 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 (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| 0.000182 0.000075 0.005737 0.002095 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.495855e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 228.5822367753 70 164 70 23 23 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 82.0376 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; 0.000000 2.280765 0.000000 1.289060 1.292031 0.000000 2.412407 2.381201 1.504143 0.000000 3.721142 2.720565 2.534288 1.504556 0.000000 2.758614 3.588833 2.443801 1.354556 2.568781 0.000000 4.029920 2.678037 2.810723 2.163514 1.103803 3.287552 0.000000 4.543114 3.811555 3.471825 2.143144 1.101890 2.706213 1.796389 0.000000 4.032415 2.683020 2.813606 2.163488 1.103933 3.285239 1.771410 1.796162 0.000000 2.404067 3.918208 2.638030 2.133596 3.547299 1.093843 4.185442 3.793145 4.183796 0.000000 3.851892 4.498998 3.456218 2.126674 2.838726 1.093460 3.607502 2.524969 3.603519 1.883396 0.000000 C3H5NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 82.0376 AuxInfo=1/0/N:6,5,4,3,1,2/E:(5,6)/CRV:1.3,3.3,5.1,6.1/rA:11O1O1NC3CC3HHHHH/rB:;s1s2;s3;s4;s4;s5;s5;s5;s6;s6;/rC:;;;;;;;;;;; 5.1949974 3.6949362 2.1887781 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= 1081 NPrTT= 5601 LenC2= 1065 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 70 RedAO= T EigKep= 3.19D-03 NBF= 70 NBsUse= 70 1.00D-06 EigRej= -1.00D+00 NBFU= 70 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= 70 70 70 70 70 MxSgAt= 11 MxSgA2= 11. 1 Closed 1 0 1 -321.751099597202 -321.845583501122 -0.094483903920 -321.984144136165 -0.138560635043 -321.497095245523 0.487048890642 -321.976341347839 -0.479246102316 -322.020273609217 -0.043932261377 -322.023159218276 -0.002885609059 -322.023388997706 -0.000229779430 -322.023408119112 -0.000019121406 -322.023408661197 -0.000000542085 -322.023394350678 0.000014310519 -322.023394202354 0.000000148324 -322.023394374010 -0.000000171657 -322.023394391426 -0.000000017416 -322.023394398017 -0.000000006591 -322.023394398203 -0.000000000185 -322.023394398231 -0.000000000029 -322.023394398232 0.000000000000 -322.023394398 18 3.206461889659e+02 -1.211393352005e+03 3.401415318656e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=4013519. IVT= 34368 IEndB= 34368 NGot= 4160749568 MDV= 4157626346 LenX= 4157626346 LenY= 4157621005 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= 2485 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= 4160749384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=3984010. 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= 2485 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= 3.00D-15 2.78D-09 XBig12= 2.45D+02 1.23D+01. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 3.00D-15 2.78D-09 XBig12= 1.86D+02 2.66D+00. 33 vectors produced by pass 2 Test12= 3.00D-15 2.78D-09 XBig12= 7.07D-01 1.89D-01. 33 vectors produced by pass 3 Test12= 3.00D-15 2.78D-09 XBig12= 1.87D-04 3.08D-03. 21 vectors produced by pass 4 Test12= 3.00D-15 2.78D-09 XBig12= 1.97D-08 3.79D-05. 4 vectors produced by pass 5 Test12= 3.00D-15 2.78D-09 XBig12= 2.25D-12 2.18D-07. 1 vectors produced by pass 6 Test12= 3.00D-15 2.78D-09 XBig12= 2.58D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 158 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 47.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 53.048 -4.320 66.129 -0.007 -0.004 24.706 95.732 -8.549 189.184 -0.022 -0.036 35.475 (Enter /mnt/data/applications/G09/g09/l716.exe) PT92.100S 2017-06-13T10:11:18.000+02:00 -18.80522 -18.80370 -14.21140 -9.98801 -9.94030 -9.92169 -1.11266 -0.95808 -0.78692 -0.66162 -0.65056 -0.50713 -0.47704 -0.47265 -0.45333 -0.41473 -0.39055 -0.38275 -0.36485 -0.27778 -0.26744 -0.25943 -0.24107 -0.14334 -0.03964 0.05346 0.08938 0.09373 0.11074 0.14344 0.15394 0.16332 0.19369 0.20716 0.22895 0.23253 0.25759 0.30256 0.30366 0.31982 0.36137 0.37242 0.44769 0.49038 0.52003 0.54261 0.54978 0.60334 0.65483 0.66610 0.72168 0.78284 0.79722 0.84346 0.89864 0.90883 1.04192 1.06904 1.11740 1.15554 1.21123 1.29917 1.54953 1.72319 22.31232 22.58331 22.63644 31.29392 41.44139 41.54146 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C H H H H H -0.213536 -0.205652 0.048740 0.440732 -0.723505 -0.595803 0.259363 0.222002 0.259280 0.270045 0.238336 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 O O N C C C -0.213536 -0.205652 0.048740 0.440732 0.017139 -0.087422 0.00000 -1.70213805e+00 3.30483465e-01 2.52255301e-04 5.30480658e+01 -4.32021904e+00 6.61289550e+01 -6.50656511e-03 -4.35975372e-03 2.47055621e+01 -5.5009 0.0007 0.0010 0.0011 3.1935 12.8516 67.7764 173.1867 301.7967 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 67.6939 173.1832 301.7963 377.9645 388.4013 516.3138 557.2362 601.1414 779.6728 784.0120 915.2197 980.2480 1000.9120 1055.9355 1198.8690 1216.6827 1375.4138 1395.8786 1417.0128 1449.8486 1464.7450 1670.7587 3001.9438 3086.8549 3114.8615 3124.3017 3240.0021 5.4861 1.0304 4.0660 3.6561 2.5790 5.1894 4.8548 1.7072 1.8597 9.9963 1.8678 1.3175 1.4472 1.4846 6.2168 3.5423 3.6541 1.4439 1.2865 1.0432 1.0568 5.8745 1.0365 1.0977 1.1005 1.0622 1.1160 0.0148 0.0182 0.2182 0.3077 0.2292 0.8151 0.8882 0.3635 0.6661 3.6202 0.9218 0.7459 0.8542 0.9753 5.2645 3.0896 4.0729 1.6576 1.5220 1.2920 1.3359 9.6616 5.5033 6.1625 6.2912 6.1089 6.9026 0.0049 0.7119 1.8687 0.7360 3.0011 2.8867 2.9173 9.5666 4.0286 21.7199 6.2885 68.3621 10.9021 6.5150 93.5520 34.5208 162.9644 7.7398 14.0847 16.9936 30.2402 13.0746 6.3412 8.2623 10.5628 4.3146 0.5808 8 8 7 6 6 6 1 1 1 1 1 0.00 0.00 0.31 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.26 0.00 0.00 -0.27 -0.08 -0.13 0.34 0.00 0.00 0.30 0.08 0.13 0.34 0.00 0.00 -0.45 0.00 0.00 -0.32 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.40 0.30 -0.31 0.00 0.00 0.56 0.40 -0.30 -0.31 0.00 0.00 -0.06 0.00 0.00 -0.04 -0.16 0.10 0.00 0.27 0.01 0.00 0.02 -0.06 0.00 -0.01 -0.11 0.00 -0.27 0.08 0.00 0.17 -0.06 0.00 -0.46 0.03 -0.01 -0.19 0.35 0.00 -0.45 0.03 0.01 0.30 -0.18 0.00 0.21 0.10 0.00 0.00 0.00 0.12 0.00 0.00 0.10 0.00 0.00 -0.19 0.00 0.00 -0.38 0.00 0.00 0.07 0.00 0.00 0.12 -0.26 -0.29 0.23 0.00 0.00 0.31 0.26 0.29 0.23 0.00 0.00 0.27 0.00 0.00 0.43 0.15 -0.04 0.00 0.07 -0.01 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.11 0.12 0.00 -0.23 -0.08 0.00 -0.27 0.09 -0.01 -0.05 0.35 0.00 -0.27 0.09 0.01 -0.51 0.18 0.00 -0.32 -0.43 0.00 0.28 0.05 0.00 -0.16 0.18 0.00 0.05 0.19 0.00 -0.09 -0.15 0.00 -0.20 -0.20 0.00 0.09 -0.13 0.00 -0.31 -0.21 -0.01 -0.16 -0.03 0.00 -0.31 -0.21 0.01 0.38 -0.39 0.00 0.19 0.23 0.00 0.12 -0.18 0.00 0.26 0.04 0.00 -0.01 -0.04 0.00 -0.31 0.12 0.00 -0.09 -0.11 0.00 -0.11 0.22 0.00 0.17 -0.05 0.01 -0.20 -0.51 0.00 0.16 -0.05 -0.01 0.13 0.01 0.00 -0.03 0.56 0.00 0.00 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 -0.02 0.14 0.19 -0.11 0.00 0.00 -0.16 -0.14 -0.19 -0.11 0.00 0.00 -0.66 0.00 0.00 0.59 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.22 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.00 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