Gaussian 09 GINC-KIMIK2029 CBGUSER 000123497 EM64L-G09RevD.01 27-Aug-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 158.09049999999996 0 1 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-789.inp" -scrdir="/scratch/" chk=000123497.chk nprocshared=4 mem=7GB #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 000123497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 12 12 11 21 4 4 7 7 9 12 8 10 11 8 13 10 14 15 16 17 18 19 20 1.4223 0.9724 1.2537 1.2537 1.4223 1.3948 1.3948 1.4949 1.3948 1.3949 1.4915 1.395 1.0878 1.395 1.0867 1.0868 1.0956 1.0955 1.0951 1.095 1.0981 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 11 2 2 3 7 7 9 8 8 10 4 4 5 6 6 7 5 5 10 6 6 9 1 1 1 6 6 16 5 5 5 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 7 7 9 12 12 10 11 11 5 8 8 7 13 13 10 14 14 9 15 15 6 16 17 16 17 17 18 19 20 19 20 20 107.0311 122.2096 118.8951 118.8953 119.9989 121.3415 118.6597 120.0009 120.0293 119.9699 120.947 119.054 119.999 120.0046 118.4757 121.5197 120.0039 121.0623 118.9337 119.9927 120.6897 119.3175 109.3918 108.8626 108.8277 111.1142 111.0388 107.5414 112.021 112.027 110.1984 112.4658 104.8053 104.8076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 2 2 3 3 9 9 12 12 7 7 12 12 7 7 7 9 9 9 10 10 11 11 8 8 11 11 8 8 8 10 10 10 4 4 5 5 5 5 14 14 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 8 8 8 8 10 10 10 10 6 16 17 5 8 5 8 4 8 4 8 10 14 10 14 18 19 20 18 19 20 7 13 7 13 9 15 9 15 1 16 17 1 16 17 6 13 6 13 6 15 6 15 -179.9718 58.4392 -58.4968 179.933 -0.0076 -0.0833 179.9761 -179.9396 0.0005 0.0573 179.9973 -0.0103 -179.9836 179.9927 0.0194 -63.7535 63.7125 179.9827 116.2434 -116.2906 -0.0204 -0.0091 -179.8861 -179.9985 0.1245 -0.0008 179.8961 179.9886 -0.1145 -90.0132 30.2076 149.857 89.9974 -149.7818 -30.1324 179.9504 -0.1764 0.0093 179.8824 0.0105 -179.8878 179.9844 0.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3856 LenP2D= 13656. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.16D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00090 0.00330 0.00969 0.01539 0.01703 0.01944 0.01961 0.02146 0.02156 0.02160 0.02173 0.02374 0.06205 0.06968 0.07253 0.07361 0.09459 0.11148 0.14453 0.14746 0.15313 0.15824 0.15981 0.16043 0.16134 0.16408 0.21680 0.22544 0.23386 0.23887 0.24951 0.25822 0.27625 0.29200 0.32463 0.32711 0.33647 0.34101 0.34245 0.34437 0.34571 0.35047 0.35183 0.35313 0.38837 0.40870 0.41633 0.43503 0.44074 0.46043 0.46710 0.51728 0.53224 0.58878 0.75292 0.81429 RFO step: Lambda=-1.46143335D-08. 1 2 0.00057020 0.00000036 0.00000028 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 2.76785 1.86788 2.44619 2.44238 2.80944 2.69988 2.68344 2.86440 2.65875 2.67469 2.87125 2.67444 2.06836 2.66388 2.07039 2.06519 2.10103 2.10096 2.08562 2.08557 2.08502 1.91707 2.14310 2.06123 2.07886 2.01436 2.19644 2.07239 2.06935 2.09311 2.12072 2.12866 2.01741 2.13711 2.10174 2.12424 2.05720 2.14463 2.06012 2.07844 2.09917 2.06965 2.11436 1.88911 1.93716 1.93723 1.90921 1.90934 1.88166 1.95097 1.95062 1.91567 1.84129 1.90141 1.90174 3.13922 1.04387 -1.04842 3.13648 -0.00574 -0.00548 3.13549 3.14147 0.00055 -0.00017 -3.14110 -0.00066 -3.14156 3.14098 0.00008 -1.02939 1.02998 -3.14120 2.11215 -2.11166 0.00034 -0.00085 3.14039 3.14063 -0.00131 0.00075 -3.14077 -3.14074 0.00093 3.13689 -1.03353 1.02396 -0.00482 2.10795 -2.11774 -3.14076 0.00117 0.00020 -3.14106 0.00003 3.14154 3.14092 -0.00075 0.00002 0.00000 0.00002 0.00001 -0.00004 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00004 0.00001 -0.00010 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00004 -0.00001 0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00008 0.00004 -0.00006 0.00007 0.00002 0.00001 -0.00004 0.00000 0.00000 0.00004 0.00000 0.00016 0.00028 0.00028 -0.00051 -0.00047 -0.00053 -0.00048 0.00011 0.00006 0.00005 0.00000 -0.00010 -0.00011 -0.00004 -0.00005 0.00036 0.00034 0.00030 0.00029 0.00027 0.00024 -0.00013 -0.00019 -0.00047 -0.00053 0.00010 0.00025 0.00044 0.00059 -0.00079 -0.00092 -0.00090 -0.00114 -0.00126 -0.00124 0.00000 0.00006 0.00005 0.00011 0.00002 -0.00013 0.00003 -0.00012 0.00000 0.00000 0.00002 0.00000 -0.00005 0.00006 -0.00004 0.00001 0.00003 -0.00003 -0.00003 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00013 -0.00005 0.00003 0.00001 0.00004 -0.00004 0.00001 0.00002 -0.00007 0.00005 0.00000 0.00004 -0.00004 0.00000 -0.00006 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00011 -0.00002 0.00005 -0.00001 0.00004 0.00006 -0.00001 0.00002 0.00000 0.00004 -0.00005 -0.00001 0.00003 0.00013 0.00004 0.00032 0.00027 0.00025 0.00021 -0.00004 0.00001 0.00010 0.00015 -0.00001 -0.00001 -0.00013 -0.00014 -0.00061 -0.00054 -0.00054 -0.00047 -0.00040 -0.00039 -0.00002 0.00003 0.00000 0.00004 0.00003 0.00011 0.00001 0.00009 -0.00018 -0.00028 -0.00020 -0.00016 -0.00026 -0.00018 0.00005 0.00000 0.00000 -0.00004 -0.00001 -0.00010 -0.00001 -0.00009 0.00004 0.00000 0.00006 0.00001 -0.00015 0.00006 -0.00005 0.00002 0.00005 -0.00005 -0.00004 -0.00002 0.00000 0.00004 0.00000 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00009 -0.00003 0.00001 0.00002 0.00004 -0.00008 0.00004 0.00001 -0.00009 0.00008 -0.00002 0.00006 -0.00004 0.00000 -0.00005 0.00006 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00009 -0.00011 0.00010 -0.00007 0.00010 0.00007 0.00000 -0.00002 0.00000 0.00004 -0.00001 -0.00001 0.00020 0.00041 0.00033 -0.00020 -0.00019 -0.00027 -0.00027 0.00008 0.00007 0.00015 0.00015 -0.00010 -0.00011 -0.00017 -0.00018 -0.00025 -0.00021 -0.00024 -0.00017 -0.00013 -0.00016 -0.00015 -0.00017 -0.00047 -0.00048 0.00012 0.00035 0.00045 0.00067 -0.00097 -0.00120 -0.00109 -0.00129 -0.00153 -0.00142 0.00005 0.00007 0.00005 0.00007 0.00000 -0.00023 0.00002 -0.00022 2.76789 1.86788 2.44625 2.44239 2.80930 2.69994 2.68338 2.86442 2.65880 2.67464 2.87121 2.67442 2.06836 2.66392 2.07039 2.06520 2.10105 2.10093 2.08561 2.08557 2.08503 1.91698 2.14306 2.06124 2.07888 2.01441 2.19636 2.07242 2.06937 2.09302 2.12080 2.12864 2.01747 2.13708 2.10174 2.12419 2.05726 2.14460 2.06015 2.07844 2.09918 2.06967 2.11433 1.88902 1.93705 1.93733 1.90913 1.90944 1.88173 1.95098 1.95060 1.91567 1.84133 1.90139 1.90173 3.13941 1.04428 -1.04809 3.13629 -0.00593 -0.00575 3.13522 3.14154 0.00062 -0.00002 -3.14095 -0.00076 3.14151 3.14081 -0.00010 -1.02964 1.02977 -3.14144 2.11198 -2.11180 0.00018 -0.00100 3.14023 3.14016 -0.00179 0.00087 -3.14042 -3.14029 0.00161 3.13592 -1.03473 1.02287 -0.00611 2.10642 -2.11916 -3.14071 0.00123 0.00025 -3.14099 0.00003 3.14131 3.14094 -0.00097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000009 0.002780 0.000570 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.767020e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 3 4 5 5 5 6 6 6 7 8 9 9 10 11 11 12 12 12 11 21 4 4 7 7 9 12 8 10 11 8 13 10 14 15 16 17 18 19 20 1.4647 0.9884 1.2945 1.2925 1.4867 1.4287 1.42 1.5158 1.407 1.4154 1.5194 1.4153 1.0945 1.4097 1.0956 1.0929 1.1118 1.1118 1.1037 1.1036 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 11 2 2 3 7 7 9 8 8 10 4 4 5 6 6 7 5 5 10 6 6 9 1 1 1 6 6 16 5 5 5 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 3 7 7 9 12 12 10 11 11 5 8 8 7 13 13 10 14 14 9 15 15 6 16 17 16 17 17 18 19 20 19 20 20 109.84 122.7905 118.0996 119.1098 115.4144 125.8467 118.739 118.5652 119.9265 121.5084 121.9632 115.5891 122.4477 120.4209 121.7102 117.8689 122.8781 118.036 119.0859 120.2738 118.5821 121.1441 108.2381 110.9911 110.995 109.3896 109.397 107.8113 111.7826 111.7622 109.7599 105.4982 108.9425 108.9617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 21 2 2 3 3 9 9 12 12 7 7 12 12 7 7 7 9 9 9 10 10 11 11 8 8 11 11 8 8 8 10 10 10 4 4 5 5 5 5 14 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 11 11 11 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 8 8 8 8 10 10 10 6 16 17 5 8 5 8 4 8 4 8 10 14 10 14 18 19 20 18 19 20 7 13 7 13 9 15 9 15 1 16 17 1 16 17 6 13 6 13 6 15 6 179.8639 59.8091 -60.0698 179.7073 -0.3286 -0.3137 179.6503 179.9928 0.0313 -0.01 -179.9715 -0.0378 180.002 179.9648 0.0046 -58.9797 59.0135 -179.9777 121.0174 -120.9894 0.0194 -0.0489 179.9313 179.9448 -0.075 0.0427 -179.9528 -179.951 0.0536 179.7304 -59.2171 58.6686 -0.276 120.7765 -121.3378 -179.9523 0.0668 0.0115 -179.9694 0.0017 179.997 179.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.551503 0.000000 6.618532 2.195248 0.000000 5.509006 1.253702 1.253706 0.000000 4.939311 3.577559 2.747128 2.451278 0.000000 2.378260 4.102636 4.720921 3.708626 2.789833 0.000000 4.440046 2.306038 2.306043 1.422263 1.394842 2.416026 0.000000 3.216144 2.708238 3.562081 2.428108 2.416021 1.394770 1.394952 0.000000 4.439550 4.721885 4.140691 3.723835 1.394836 2.416081 2.415919 2.789692 0.000000 3.215361 4.930895 4.951450 4.211960 2.416134 1.394932 2.789827 2.415964 1.395020 0.000000 1.422326 5.037644 6.046169 4.927810 4.281286 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6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13233 0.85949 0.94659 0.90139 1.07584 1.29970 1.08185 0.29318 0.47569 0.36131 1.13266 0.85889 0.98444 0.91840 1.36948 0.90655 1.04828 0.43677 0.18203 0.36420 1.13266 0.85889 0.98388 0.92515 0.98669 1.30419 1.03821 0.22375 0.36769 0.36824 1.15952 0.83050 0.89706 0.58812 1.00404 0.98640 0.98193 0.13402 0.09208 0.30359 1.17437 0.81388 0.76515 0.35043 0.94247 0.91635 0.74107 -0.05827 -0.18582 0.17393 1.17432 0.81394 0.76058 0.34815 0.91799 0.92298 0.77897 -0.21722 -0.27261 0.20300 1.17423 0.81383 0.76314 0.33016 0.85668 0.91251 0.86836 -0.04596 -0.11061 0.21614 1.17434 0.81391 0.75568 0.56791 0.91785 0.97255 0.74322 0.14354 0.22764 0.21451 1.17435 0.81400 0.75423 0.53144 0.91823 0.94839 0.77022 0.05763 0.19308 0.24027 1.17440 0.81395 0.76011 0.54557 0.94820 0.93679 0.73339 0.17921 0.08210 0.22465 1.17428 0.81417 0.74180 0.68112 0.90356 0.96217 0.77876 0.15811 0.23072 0.06857 1.17416 0.81423 0.72687 0.71101 0.89260 0.91758 0.93910 0.13423 0.22307 0.24973 0.51005 0.19737 0.51825 0.22914 0.51879 0.23163 0.52275 0.27514 0.52295 0.28059 0.50857 0.23930 0.50833 0.23718 0.51762 0.26980 0.49884 0.14876 -4.6625 2.9226 1.7564 5.7763 -65.0987 -68.1877 -71.8563 10.0994 -5.2612 -1.3266 3.2822 0.1932 -3.4754 10.0994 -5.2612 -1.3266 -97.0560 18.2280 -0.6969 -20.2691 -4.2864 14.8270 13.9467 -5.3650 -0.5005 1.2240 -1621.6453 -796.7254 -125.9334 116.8854 -3.4658 5.5558 1.7850 3.4123 2.6179 -420.6915 -341.0737 -160.6542 5.4433 -0.1596 -13.1289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376257 0.000000 7.256481 2.271168 0.000000 6.171139 1.294468 1.292450 0.000000 5.075589 3.698550 2.872980 2.549575 0.000000 2.418028 4.117407 4.839127 3.767660 2.894217 0.000000 4.862785 2.387213 2.397963 1.486693 1.428715 2.449270 0.000000 3.741032 2.711014 3.636210 2.455754 2.492765 1.406952 1.415251 0.000000 4.132439 4.793974 4.283257 3.801687 1.420013 2.449933 2.408116 2.798846 0.000000 2.723768 4.976112 5.088047 4.284304 2.485335 1.415385 2.800432 2.426358 1.409664 0.000000 1.464683 5.025393 6.163850 4.985316 4.413555 1.519402 3.839399 2.533982 3.852439 2.561198 0.000000 6.526158 4.395254 2.737935 3.103569 1.515775 4.408083 2.622068 3.915450 2.526631 3.847939 5.927427 0.000000 4.175522 2.292400 3.885471 2.595991 3.460870 2.190062 2.156182 1.094529 3.892455 3.434787 2.767281 4.776686 0.000000 4.736701 5.782715 4.972990 4.700230 2.163169 3.435815 3.404295 3.894372 1.095605 2.165425 4.724902 2.688280 4.988060 0.000000 2.302648 6.035992 6.165864 5.376647 3.473766 2.162795 3.893261 3.411270 2.185179 1.092853 2.752847 4.711809 4.336516 2.507572 0.000000 2.132637 5.019629 6.359886 5.144732 4.892327 2.160180 4.163832 2.826318 4.477301 3.280052 1.111818 6.386421 2.794511 5.380694 3.520401 0.000000 2.132657 5.011873 6.359268 5.141296 4.893165 2.160248 4.161906 2.822707 4.480111 3.283345 1.111781 6.387728 2.787095 5.384793 3.525347 1.796775 0.000000 7.122834 4.352192 2.510005 3.104865 2.181107 4.944572 2.965960 4.301081 3.273815 4.516751 6.440466 1.103662 5.045930 3.469480 5.406507 6.963610 6.733929 0.000000 7.123040 4.354601 2.505782 3.104887 2.180834 4.943698 2.965832 4.300619 3.273416 4.516054 6.439184 1.103636 5.045773 3.469032 5.405847 6.731105 6.962433 1.756994 0.000000 6.711897 5.460833 3.831435 4.177264 2.155404 4.854106 3.500387 4.646281 2.579859 3.989494 6.343322 1.103344 5.607195 2.268800 4.653885 6.874548 6.877083 1.796116 1.796309 0.000000 0.988442 7.050949 8.108240 6.972613 6.036932 3.287718 5.732419 4.517966 5.120644 3.711628 2.026088 7.500727 4.783035 5.711478 3.245035 2.409232 2.410847 8.080837 8.080248 7.700230 0.000000 1.6980961 0.5898486 0.4402096 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= 137 137 137 137 137 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3840 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.484253591815 -589.481403144598 0.002850447216 -587.128026268046 2.353376876552 -587.128046987851 -0.000020719805 -586.045279819225 1.082767168626 -586.730273740628 -0.684993921403 -589.279547006581 -2.549273265953 -588.903469656690 0.376077349891 -589.610201665928 -0.706732009238 -589.415391807791 0.194809858137 -589.794568707063 -0.379176899272 -589.822815114515 -0.028246407451 -589.829832061933 -0.007016947419 -589.830837249270 -0.001005187336 -589.830912875655 -0.000075626385 -589.830920750493 -0.000007874838 -589.830923056335 -0.000002305842 -589.830923330136 -0.000000273802 -589.830923669375 -0.000000339239 -589.830924238539 -0.000000569164 -589.830924864323 -0.000000625784 -589.830925007113 -0.000000142790 -589.830925010298 -0.000000003185 -589.830925011047 -0.000000000749 -589.830925011101 -0.000000000054 -589.830925011104 -0.000000000003 -589.830925011 26 5.881481072924e+02 -2.754685655125e+03 8.891360912656e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83437358e+00 1.14983338e+00 6.91012959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000053577 -0.000103209 -0.032873221 -0.012124673 -0.052155031 0.004660266 0.048317050 0.014566090 -0.005693235 -0.004791428 0.000276121 0.000399968 0.024120672 0.017846097 -0.003728103 -0.007456368 -0.007352720 0.003600069 -0.026197428 0.006283782 0.001719457 -0.008916696 -0.011438025 0.001851311 -0.010515550 0.003218983 0.000372748 -0.002296332 0.011074753 -0.000412501 0.001387767 -0.000437570 0.018692276 0.000737867 0.027436264 -0.001551636 0.004102922 -0.004352960 -0.000288929 0.004303103 0.004418315 -0.000642042 -0.006285121 0.001874871 0.000376875 0.004816365 -0.007142808 0.009259754 -0.002349157 0.008812575 0.009155804 0.007595002 -0.006203455 -0.002407651 0.007813906 -0.006034771 0.001619918 -0.005925020 0.007238446 0.000117556 -0.016283306 -0.007825750 -0.004228687 0.052155031 0.013205250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.852639420378 -589.852664543332 -0.000025122954 -589.852664607273 -0.000000063941 -589.852664276586 0.000000330687 -589.852664787470 -0.000000510885 -589.852664820572 -0.000000033102 -589.852664820769 -0.000000000197 -589.852664820810 -0.000000000041 -589.852664820835 -0.000000000025 -589.852664821 9 5.871578509451e+02 -2.722841158532e+03 8.739584628460e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.794460 -18.792943 -18.781930 -14.206031 -9.972962 -9.971404 -9.948886 -9.938133 -9.931367 -9.924799 -9.924404 -9.899621 -1.103407 -0.949834 -0.946478 -0.815334 -0.743913 -0.726025 -0.667369 -0.641373 -0.604042 -0.562188 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13234 0.85952 0.94345 0.91619 0.96603 1.12159 1.35184 0.21513 0.43011 0.54262 1.13275 0.85884 0.98964 0.93028 1.35963 0.88929 1.04027 0.44601 0.20148 0.36951 1.13275 0.85884 0.98985 0.93384 0.96015 1.28042 1.04949 0.23025 0.39077 0.37876 1.15968 0.83045 0.89461 0.65511 0.98058 0.96333 0.95905 0.13145 0.10263 0.30607 1.17444 0.81394 0.76200 0.39298 0.92953 0.88873 0.74475 -0.06378 -0.18926 0.17129 1.17439 0.81400 0.75776 0.40176 0.90457 0.91229 0.77303 -0.17731 -0.18725 0.20566 1.17438 0.81387 0.76025 0.41809 0.82560 0.88812 0.85676 -0.05862 -0.10751 0.21293 1.17434 0.81396 0.74852 0.59882 0.90784 0.95590 0.76447 0.12214 0.21169 0.22346 1.17440 0.81402 0.75374 0.54648 0.90908 0.93261 0.76936 0.02120 0.19176 0.25095 1.17441 0.81399 0.75656 0.57570 0.95706 0.91372 0.73236 0.13681 0.11313 0.21390 1.17437 0.81421 0.74031 0.66321 0.79609 0.84644 0.95823 0.09345 0.13022 0.20086 1.17419 0.81429 0.72619 0.71962 0.88986 0.90713 0.93580 0.14627 0.21283 0.24251 0.50612 0.20711 0.51520 0.24538 0.50922 0.19583 0.51177 0.27246 0.51180 0.27240 0.50420 0.24365 0.50417 0.24334 0.51281 0.27484 0.48728 0.15192 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.478828 -0.217704 -0.205125 0.017025 0.375378 0.421104 0.216130 -0.521132 -0.363615 -0.387648 -0.417389 -0.768686 0.286764 0.239419 0.294946 0.215775 0.215801 0.252151 0.252486 0.212355 0.360792 0.00000 -1.90021304e+00 5.55226914e-01 -1.42188743e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8299 1.4112 -0.3614 5.0448 -66.4276 -68.7844 -70.9814 15.1518 -3.6067 -0.1022 2.3035 -0.0533 -2.2502 15.1518 -3.6067 -0.1022 -103.6502 10.9083 -18.3340 -14.2706 -15.8490 -5.7729 6.9328 -8.2939 -14.6982 6.5303 -1736.5992 -795.8769 -118.7783 185.3255 -56.5350 47.3741 73.2592 -12.7809 75.2709 -482.6020 -362.7672 -158.5811 26.5188 -11.9329 10.1515 0 -589.8526648 9.013E-9 1.829E-5 1.7126093,-0.0396133,-1.6729961,11.2649638,-2.6814697,-0.0760183 C01 [X(C8H9N1O3)] -1.900213 0.5552269 -0.1421887 @ -0.000004244 0.000032611 -0.000017873 -0.000005708 -0.000026440 0.000008699 0.000002555 -0.000002090 -0.000001122 -0.000031161 0.000045680 -0.000000724 -0.000026412 0.000029736 0.000003269 -0.000037012 0.000051316 -0.000001889 0.000019746 -0.000052737 0.000004293 0.000025400 -0.000010595 0.000001699 0.000034958 0.000004129 -0.000003272 -0.000008266 -0.000039311 -0.000007602 0.000021349 -0.000035696 0.000020006 0.000009185 -0.000017760 -0.000004491 -0.000010982 0.000002530 0.000005689 0.000001789 -0.000000659 -0.000001782 0.000001296 0.000011577 0.000005843 -0.000003769 0.000010599 -0.000008444 -0.000002221 0.000007894 -0.000005196 0.000000990 -0.000000875 0.000002585 0.000003126 -0.000007856 0.000001069 0.000006564 -0.000003755 -0.000001774 0.000002816 0.000001700 0.000001015 158.09049999999996 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000123497 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4299.inp" -scrdir="/scratch/" chk=000123497-Freq.chk nprocshared=8 mem=21GB #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 000123497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000171 0.000036 0.015020 0.003565 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.929717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.8722004222 138 324 138 44 44 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.376257 0.000000 7.256481 2.271168 0.000000 6.171139 1.294468 1.292450 0.000000 5.075589 3.698549 2.872980 2.549574 0.000000 2.418028 4.117407 4.839127 3.767660 2.894216 0.000000 4.862785 2.387213 2.397962 1.486693 1.428715 2.449270 0.000000 3.741032 2.711013 3.636209 2.455754 2.492765 1.406952 1.415251 0.000000 4.132439 4.793973 4.283257 3.801687 1.420013 2.449933 2.408117 2.798847 0.000000 2.723768 4.976112 5.088047 4.284304 2.485335 1.415385 2.800433 2.426359 1.409664 0.000000 1.464683 5.025392 6.163850 4.985316 4.413555 1.519402 3.839399 2.533983 3.852440 2.561199 0.000000 6.526158 4.395253 2.737935 3.103568 1.515775 4.408083 2.622068 3.915450 2.526630 3.847939 5.927427 0.000000 4.175522 2.292400 3.885472 2.595992 3.460870 2.190062 2.156182 1.094529 3.892455 3.434788 2.767281 4.776686 0.000000 4.736701 5.782714 4.972989 4.700229 2.163168 3.435814 3.404295 3.894372 1.095605 2.165424 4.724903 2.688279 4.988060 0.000000 2.302648 6.035992 6.165864 5.376646 3.473766 2.162795 3.893261 3.411270 2.185179 1.092852 2.752847 4.711809 4.336516 2.507572 0.000000 2.132636 5.019629 6.359886 5.144732 4.892327 2.160180 4.163832 2.826319 4.477301 3.280052 1.111818 6.386421 2.794511 5.380694 3.520401 0.000000 2.132657 5.011873 6.359268 5.141296 4.893165 2.160248 4.161906 2.822707 4.480111 3.283345 1.111780 6.387728 2.787095 5.384792 3.525347 1.796775 0.000000 7.122833 4.352191 2.510005 3.104865 2.181106 4.944572 2.965960 4.301081 3.273815 4.516750 6.440466 1.103663 5.045930 3.469479 5.406507 6.963610 6.733928 0.000000 7.123040 4.354601 2.505783 3.104887 2.180834 4.943698 2.965832 4.300619 3.273416 4.516054 6.439184 1.103637 5.045774 3.469032 5.405847 6.731105 6.962434 1.756994 0.000000 6.711897 5.460832 3.831435 4.177263 2.155404 4.854106 3.500387 4.646281 2.579859 3.989494 6.343322 1.103344 5.607196 2.268800 4.653885 6.874548 6.877083 1.796115 1.796309 0.000000 0.988442 7.050949 8.108241 6.972613 6.036932 3.287719 5.732420 4.517967 5.120645 3.711629 2.026089 7.500727 4.783035 5.711478 3.245035 2.409232 2.410847 8.080836 8.080249 7.700231 0.000000 C8H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,9,10,8,11,5,6,7,4,1,2,3/E:(11,12)/CRV:2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1/rA:21OO1O1NC3C3C3C3C3C3CCHHHHHHHHH/rB:;;s2s3;;;s4s5;s6s7;s5;s6s9;s1s6;s5;s8;s9;s10;s11;s11;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6980962 0.5898486 0.4402096 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= 4095 NPrTT= 21189 LenC2= 3840 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.63D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.498073765461 -589.487052952713 0.011020812748 -586.911664096953 2.575388855760 -586.911693140547 -0.000029043594 -585.414726277231 1.496966863316 -579.341519229827 6.073207047404 -589.049462501619 -9.707943271793 -585.932888642843 3.116573858776 -589.615592417688 -3.682703774845 -589.754843825323 -0.139251407634 -589.633213975216 0.121629850107 -589.809934216401 -0.176720241185 -589.850501739663 -0.040567523262 -589.852004916235 -0.001503176572 -589.852512890384 -0.000507974149 -589.852541648146 -0.000028757762 -589.852586346666 -0.000044698520 -589.852616359181 -0.000030012514 -589.852636032753 -0.000019673572 -589.852637740881 -0.000001708128 -589.852638045024 -0.000000304144 -589.852638115644 -0.000000070620 -589.852638138899 -0.000000023254 -589.852638141596 -0.000000002697 -589.852638141724 -0.000000000128 -589.852638141726 -0.000000000001 -589.852638142 26 5.871579663287e+02 -2.722841447717e+03 8.739586428245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 2818572288 MDV= 2772495969 LenX= 2772495969 LenY= 2772476484 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.82D+02 9.14D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 2.88D+02 5.61D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 1.10D+00 1.36D-01. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 8.07D-04 3.62D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 6.76D-08 3.03D-05. 9 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 9.81D-12 5.18D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.80D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.110 -2.781 122.572 0.001 0.013 49.885 301.596 -13.872 292.501 -0.206 0.274 75.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT560S 2017-08-27T09:18:30.000+02:00 -18.79446 -18.79293 -18.78194 -14.20603 -9.97295 -9.97140 -9.94888 -9.93813 -9.93137 -9.92480 -9.92440 -9.89962 -1.10340 -0.94984 -0.94647 -0.81533 -0.74391 -0.72602 -0.66737 -0.64137 -0.60404 -0.56219 -0.52583 -0.48494 -0.47819 -0.46357 -0.44811 -0.43677 -0.42551 -0.41933 -0.40728 -0.38391 -0.37877 -0.35387 -0.33332 -0.33055 -0.32984 -0.29983 -0.26317 -0.25283 -0.25078 -0.24797 -0.23037 -0.22994 -0.13184 -0.05743 -0.04209 0.01774 0.05902 0.07464 0.07732 0.10073 0.10613 0.12070 0.13347 0.13968 0.14956 0.15506 0.17322 0.17450 0.18140 0.19054 0.19905 0.22563 0.23692 0.23764 0.24908 0.25035 0.27542 0.29193 0.29926 0.32013 0.32283 0.32824 0.34379 0.35323 0.37537 0.38050 0.38585 0.38748 0.39725 0.41418 0.41982 0.42262 0.44140 0.49310 0.49461 0.51870 0.55714 0.55791 0.56667 0.60809 0.61553 0.62263 0.64213 0.68089 0.68280 0.70783 0.71879 0.73107 0.75414 0.76823 0.83456 0.85218 0.88160 0.89254 0.90538 0.92552 0.96447 0.98021 1.00881 1.05639 1.05678 1.07206 1.09151 1.09434 1.15996 1.17931 1.28580 1.29444 1.31797 1.39670 1.43951 1.57738 1.63950 1.75116 22.27319 22.52104 22.55024 22.58135 22.62487 22.65915 22.68806 22.76831 31.34893 41.45608 41.46422 41.55964 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.478836 -0.217713 -0.205144 0.016988 0.375143 0.421256 0.216387 -0.521108 -0.363610 -0.387874 -0.417332 -0.768631 0.286747 0.239442 0.295022 0.215761 0.215785 0.252129 0.252456 0.212335 0.360796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N C C C C C C C C -0.118040 -0.217713 -0.205144 0.016988 0.375143 0.421256 0.216387 -0.234361 -0.124168 -0.092852 0.014214 -0.051710 0.00000 1.92172758e+00 4.96722409e-01 5.80853286e-03 1.50109684e+02 -2.78085497e+00 1.22571763e+02 1.44093891e-03 1.25554132e-02 4.98850769e+01 -8.1898 -4.3010 -0.0007 -0.0006 -0.0005 3.3711 16.2612 43.1527 116.2294 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 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