Gaussian 09 GINC-KIMIK2028 CBGUSER 000084131 EM64L-G09RevD.01 14-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 188.0965999999999 0 1 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23083.inp" -scrdir="/scratch/" chk=000084131.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 000084131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 5 6 5 6 9 10 8 9 10 11 15 16 12 13 17 18 19 14 20 14 21 22 1.2536 1.2534 1.2536 1.2534 1.4225 1.4227 1.4985 1.3949 1.3948 1.5239 1.09 1.0899 1.3949 1.3948 1.0947 1.095 1.0948 1.3949 1.087 1.395 1.087 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 3 2 2 4 8 8 9 7 7 7 11 11 15 5 5 7 6 6 7 8 8 8 17 17 18 9 9 14 10 10 14 12 12 13 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 9 9 4 10 10 9 10 10 11 15 16 15 16 16 7 12 12 7 13 13 17 18 19 18 19 19 14 20 20 14 21 21 13 22 22 122.2359 118.8765 118.8876 122.2529 118.8701 118.877 120.005 119.9901 120.0049 112.1125 114.7255 114.7531 111.8179 111.8213 89.8349 121.1065 118.8922 120.0012 121.12 118.882 119.998 112.1596 109.8797 112.172 107.6218 107.1605 107.6283 119.9932 122.2829 117.7239 120.0011 122.2838 117.7151 120.0016 119.9985 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 1 1 3 3 2 2 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 15 15 15 16 16 16 5 5 7 7 6 6 7 7 9 9 20 20 10 10 21 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 7 12 7 12 7 13 7 13 11 15 16 11 15 16 5 12 5 12 6 13 6 13 17 18 19 17 18 19 17 18 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 22 179.9026 -0.0065 -0.1021 179.9887 179.9511 -0.0055 -0.0673 179.9761 -90.0068 38.9517 141.0053 90.0018 -141.0396 -38.9861 0.087 179.9951 -179.9216 -0.0135 0.0588 -179.9851 -179.9325 0.0235 -60.373 179.9667 60.2902 169.1626 49.5023 -70.1742 70.1326 -49.5277 -169.2042 179.9096 -0.0721 -0.0006 -179.9822 179.9376 -0.0507 -0.0194 179.9922 0.0047 -179.9909 179.9871 -0.0084 0.0053 -179.9991 179.9942 -0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 132 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4735 LenP2D= 16658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 4.76D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00341 0.00451 0.01327 0.01468 0.01528 0.01925 0.01961 0.02090 0.02155 0.02157 0.02157 0.02170 0.03112 0.04499 0.05264 0.05573 0.05968 0.09261 0.09275 0.09437 0.13925 0.14905 0.15506 0.15998 0.16000 0.16014 0.16045 0.19224 0.22007 0.23276 0.23546 0.24800 0.24971 0.25025 0.25133 0.29308 0.29999 0.32779 0.34143 0.34218 0.34338 0.34777 0.35093 0.35161 0.35193 0.35267 0.39244 0.40716 0.42092 0.42137 0.44836 0.45833 0.46485 0.49813 0.69088 0.69702 0.81044 0.82004 0.82199 0.85334 RFO step: Lambda=-5.02479840D-07. 1 2 3 0.00134034 0.00000132 0.00000000 0.00000116 0.00000022 0.00000022 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.44083 2.44083 2.43524 2.43525 2.82342 2.82326 2.87771 2.70220 2.70200 2.93879 2.08350 2.08359 2.67087 2.67078 2.08141 2.08687 2.08142 2.65664 2.06543 2.65665 2.06544 2.06589 2.15983 2.04104 2.08206 2.16010 2.04105 2.08177 2.15201 2.15100 1.97867 1.97341 1.90948 1.90922 1.89327 1.89323 1.88308 2.12588 1.99322 2.16392 2.12532 1.99353 2.16418 1.93298 1.90381 1.93302 1.88708 1.91867 1.88703 2.09026 2.07192 2.12094 2.09009 2.07205 2.12097 2.07842 2.10233 2.10233 -2.60178 0.52104 0.56291 -2.59745 2.60085 -0.52195 -0.56481 2.59557 -1.60129 0.51076 2.57007 1.60320 -2.56793 -0.50862 0.00763 -3.11331 3.09192 -0.02902 -0.00750 3.11343 -3.09183 0.02910 -1.06647 -3.14136 1.06698 3.09550 1.02061 -1.05424 1.05439 -1.02050 -3.09535 -3.12260 0.00650 -0.00025 3.12885 3.12243 -0.00641 0.00010 -3.12874 0.03187 -3.12539 -3.09687 0.02905 -0.03180 3.12546 3.09668 -0.02925 0.00008 0.00006 -0.00006 -0.00006 -0.00016 -0.00008 -0.00001 -0.00005 0.00015 0.00006 0.00000 -0.00007 0.00005 0.00008 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00006 -0.00008 -0.00001 0.00009 -0.00024 0.00020 0.00004 -0.00013 0.00003 0.00007 0.00004 0.00002 -0.00002 -0.00013 0.00013 0.00000 0.00017 -0.00007 -0.00010 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00008 -0.00005 0.00006 0.00006 -0.00002 -0.00007 -0.00002 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00009 -0.00007 -0.00009 0.00002 0.00008 -0.00020 0.00025 -0.00008 -0.00003 -0.00008 0.00006 -0.00007 -0.00006 0.00019 -0.00017 0.00007 0.00009 0.00015 -0.00016 0.00000 0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00002 -0.00007 0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00011 0.00017 0.00005 -0.00074 -0.00078 -0.00028 -0.00032 -0.00062 -0.00078 -0.00057 -0.00021 -0.00038 -0.00016 -0.00012 0.00001 -0.00048 -0.00035 -0.00016 -0.00012 0.00022 0.00026 -0.00007 -0.00005 -0.00004 0.00010 0.00013 0.00013 -0.00006 -0.00003 -0.00002 0.00035 0.00020 0.00023 0.00007 -0.00001 -0.00006 -0.00005 -0.00010 0.00002 -0.00010 0.00018 0.00006 -0.00010 0.00002 -0.00005 0.00007 0.00015 0.00014 -0.00008 -0.00009 -0.00042 -0.00035 -0.00008 0.00012 0.00020 0.00010 -0.00012 -0.00016 0.00017 0.00021 0.00009 0.00004 0.00008 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00009 -0.00005 0.00013 -0.00024 -0.00001 0.00025 -0.00033 0.00003 0.00035 -0.00091 0.00028 0.00041 0.00014 0.00014 -0.00004 0.00008 0.00019 -0.00027 0.00028 0.00009 -0.00037 -0.00003 0.00008 -0.00003 -0.00003 0.00003 -0.00002 0.00015 -0.00003 -0.00012 0.00021 -0.00007 -0.00014 -0.00003 0.00001 0.00002 -0.00268 -0.00245 -0.00222 -0.00199 0.00223 0.00204 0.00242 0.00223 0.00015 -0.00007 0.00029 -0.00101 -0.00124 -0.00088 0.00041 0.00015 0.00147 0.00121 -0.00047 -0.00026 -0.00151 -0.00130 -0.00008 -0.00007 -0.00008 0.00006 0.00006 0.00005 -0.00005 -0.00004 -0.00005 -0.00062 -0.00054 -0.00037 -0.00030 0.00076 0.00052 0.00055 0.00031 -0.00049 -0.00002 -0.00058 -0.00010 0.00041 -0.00006 0.00066 0.00018 0.00017 0.00016 -0.00009 -0.00009 -0.00043 -0.00032 0.00001 0.00007 0.00026 0.00017 -0.00014 -0.00022 0.00015 0.00020 0.00006 0.00004 0.00006 -0.00005 -0.00002 -0.00004 -0.00003 -0.00001 -0.00011 0.00004 0.00006 -0.00033 0.00001 0.00033 -0.00052 0.00029 0.00027 -0.00094 0.00020 0.00047 0.00007 0.00009 0.00015 -0.00008 0.00026 -0.00018 0.00044 -0.00006 -0.00037 -0.00002 0.00009 -0.00002 -0.00007 0.00004 -0.00004 0.00012 -0.00007 -0.00005 0.00024 -0.00014 -0.00010 -0.00004 0.00002 0.00003 -0.00268 -0.00256 -0.00205 -0.00194 0.00149 0.00126 0.00214 0.00191 -0.00046 -0.00086 -0.00028 -0.00122 -0.00162 -0.00104 0.00029 0.00016 0.00099 0.00086 -0.00063 -0.00037 -0.00129 -0.00104 -0.00015 -0.00012 -0.00012 0.00016 0.00019 0.00019 -0.00011 -0.00007 -0.00007 -0.00027 -0.00035 -0.00014 -0.00022 0.00075 0.00046 0.00050 0.00022 -0.00048 -0.00012 -0.00040 -0.00004 0.00031 -0.00005 0.00060 0.00025 2.44100 2.44099 2.43516 2.43516 2.82299 2.82294 2.87771 2.70227 2.70226 2.93896 2.08337 2.08337 2.67101 2.67098 2.08148 2.08691 2.08148 2.65659 2.06540 2.65661 2.06541 2.06588 2.15972 2.04108 2.08212 2.15976 2.04106 2.08210 2.15149 2.15129 1.97893 1.97246 1.90968 1.90969 1.89334 1.89332 1.88323 2.12579 1.99349 2.16375 2.12575 1.99346 2.16381 1.93296 1.90391 1.93301 1.88701 1.91871 1.88700 2.09038 2.07185 2.12088 2.09033 2.07192 2.12087 2.07838 2.10235 2.10236 -2.60446 0.51848 0.56086 -2.59939 2.60235 -0.52069 -0.56267 2.59748 -1.60176 0.50991 2.56978 1.60198 -2.56954 -0.50967 0.00793 -3.11315 3.09291 -0.02817 -0.00813 3.11306 -3.09312 0.02806 -1.06662 -3.14147 1.06685 3.09566 1.02080 -1.05405 1.05428 -1.02057 -3.09543 -3.12287 0.00616 -0.00040 3.12863 3.12318 -0.00595 0.00060 -3.12853 0.03139 -3.12551 -3.09727 0.02901 -0.03149 3.12541 3.09728 -0.02900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000055 0.006441 0.001340 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.424014e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 4 5 6 7 7 7 8 8 8 9 10 11 11 11 12 12 13 13 14 5 6 5 6 9 10 8 9 10 11 15 16 12 13 17 18 19 14 20 14 21 22 1.2916 1.2916 1.2887 1.2887 1.4941 1.494 1.5228 1.4299 1.4298 1.5551 1.1025 1.1026 1.4134 1.4133 1.1014 1.1043 1.1014 1.4058 1.093 1.4058 1.093 1.0932 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 1 3 2 2 4 8 8 9 7 7 7 11 11 15 5 5 7 6 6 7 8 8 8 17 17 18 9 9 14 10 10 14 12 12 13 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 3 9 9 4 10 10 9 10 10 11 15 16 15 16 16 7 12 12 7 13 13 17 18 19 18 19 19 14 20 20 14 21 21 13 22 22 123.7492 116.9432 119.2932 123.7644 116.9436 119.2764 123.301 123.2435 113.3692 113.0679 109.4051 109.39 108.4764 108.4742 107.8927 121.8037 114.2032 123.9837 121.7717 114.2207 123.9982 110.7515 109.0804 110.754 108.1218 109.9317 108.119 119.763 118.7124 121.5206 119.7535 118.7199 121.5224 119.0848 120.4546 120.4544 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 1 1 3 3 2 2 4 4 9 9 9 10 10 10 8 8 10 10 8 8 9 9 7 7 7 15 15 15 16 16 16 5 5 7 7 6 6 7 7 9 9 20 20 10 10 21 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 9 9 9 9 10 10 10 10 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 7 12 7 12 7 13 7 13 11 15 16 11 15 16 5 12 5 12 6 13 6 13 17 18 19 17 18 19 17 18 19 14 20 14 20 14 21 14 21 13 22 13 22 12 22 12 -149.071 29.8534 32.2527 -148.823 149.0179 -29.9058 -32.3613 148.7151 -91.7474 29.2647 147.254 91.8566 -147.1313 -29.1419 0.4372 -178.3796 177.154 -1.6628 -0.4298 178.3862 -177.1487 1.6673 -61.1041 -179.9864 61.1333 177.3591 58.4768 -60.4036 60.412 -58.4703 -177.3506 -178.9119 0.3726 -0.0143 179.2701 178.902 -0.3675 0.0058 -179.2638 1.8261 -179.0715 -177.4378 1.6646 -1.822 179.0756 177.4265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.027600 0.000000 2.195280 6.269021 0.000000 6.269242 2.195156 4.906800 0.000000 1.253574 6.004530 1.253553 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-0.0044 2.1265 2.4972 0.0168 -2354.8015 -1016.2568 -154.6727 -0.0417 -0.1449 -0.0180 -25.4583 0.0031 -9.5551 -528.6927 -326.2861 -222.9095 3.0019 -0.0238 -0.0024 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.959291 0.000000 2.275620 6.578018 0.000000 6.578109 2.275786 5.473560 0.000000 1.291632 6.095052 1.288676 5.437551 0.000000 6.095128 1.291632 5.437656 1.288681 5.098480 0.000000 3.637136 3.636516 2.951933 2.951318 2.555176 2.554610 0.000000 4.241484 4.239059 2.843596 2.841546 3.053445 3.051304 1.522817 0.000000 2.376857 4.720127 2.403562 4.342193 1.494091 3.796768 1.429943 2.599002 0.000000 4.720341 2.376787 4.342775 2.403285 3.797055 1.494005 1.429836 2.598205 2.389801 0.000000 5.021218 5.020728 3.106883 3.106128 3.739381 3.739006 2.567735 1.555143 3.477092 3.477222 0.000000 2.735326 4.934604 3.565955 5.096743 2.441593 4.279903 2.510311 3.913415 1.413362 2.790877 4.740073 0.000000 4.934631 2.735838 5.097484 3.565509 4.280175 2.441722 2.510345 3.912922 2.791102 1.413316 4.740173 2.423672 0.000000 4.117080 4.117495 4.785282 4.784671 3.753792 3.753789 2.910719 4.433259 2.438576 2.438424 5.260253 1.405832 1.405838 0.000000 3.737318 5.132249 2.324134 3.891140 2.674268 4.027282 2.156440 1.102543 2.737302 3.427124 2.172749 4.125921 4.619117 4.903707 0.000000 5.135678 3.732824 3.893711 2.320373 4.030047 2.670153 2.156279 1.102587 3.427986 2.735416 2.172753 4.619318 4.124246 4.902918 1.782774 0.000000 5.767242 4.551579 4.010696 2.492991 4.478750 3.296802 2.844523 2.201236 3.912049 3.316376 1.101436 4.988654 4.529883 5.240832 3.093924 2.521279 0.000000 5.707283 5.705428 3.647168 3.645282 4.473860 4.472354 3.505826 2.181927 4.417297 4.416911 1.104322 5.744427 5.744121 6.306243 2.484799 2.484744 1.785874 0.000000 4.550675 5.768005 2.492386 4.010865 3.295999 4.479502 2.844790 2.201271 3.316156 3.913088 1.101441 4.530198 4.989909 5.241760 2.521276 3.093966 1.803738 1.785846 0.000000 2.384499 5.998189 3.776777 6.171034 2.582810 5.372274 3.477484 4.761259 2.162509 3.882927 5.528080 1.092976 3.426870 2.185769 4.795201 5.544927 5.869130 6.497342 5.158010 0.000000 5.998184 2.385557 6.171822 3.776552 5.372552 2.583236 3.477521 4.760514 3.883156 2.162556 5.528265 3.426885 1.092984 2.185799 5.544269 4.792950 5.158029 6.496874 5.870686 4.352438 0.000000 4.769195 4.769885 5.708547 5.707969 4.616248 4.616375 4.003867 5.526468 3.433579 3.433456 6.318288 2.174734 2.174736 1.093224 5.977043 5.976172 6.249850 7.377410 6.250876 2.531522 2.531560 0.000000 1.0943402 0.5449608 0.3837607 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5050 NPrTT= 26424 LenC2= 4705 LenP2D= 16445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.27D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.451170400059 -718.608180933065 -0.157010533007 -718.722275291133 -0.114094358067 -715.189086725720 3.533188565413 -718.384537464899 -3.195450739179 -718.900471695337 -0.515934230438 -718.851378237855 0.049093457482 -718.942637461990 -0.091259224135 -718.952185421773 -0.009547959782 -718.955777924567 -0.003592502794 -718.956132396801 -0.000354472234 -718.956157749829 -0.000025353028 -718.955984797270 0.000172952559 -718.955980480938 0.000004316332 -718.955985343335 -0.000004862397 -718.955985333692 0.000000009642 -718.955985446931 -0.000000113239 -718.955985453677 -0.000000006746 -718.955985455731 -0.000000002053 -718.955985456042 -0.000000000311 -718.955985456068 -0.000000000026 -718.955985456101 -0.000000000033 -718.955985456 22 7.171754965658e+02 -3.504760677875e+03 1.157393903252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.65434862e-04 -1.36556568e+00 1.57031115e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.040614766 -0.035357591 0.003314412 -0.040796768 -0.035456486 0.003241517 0.021666804 0.042356384 -0.000118832 -0.021687813 0.042551036 -0.000129558 0.002647607 0.003634620 -0.000690881 -0.002316140 0.003523911 -0.000509882 -0.000006253 0.041535146 -0.014970539 0.000139990 0.027760020 -0.035511986 -0.021602389 -0.024030878 0.004925473 0.021458127 -0.024055670 0.004773488 0.000025029 0.005752590 0.003026333 0.009925865 -0.018020768 0.002763650 -0.009892375 -0.018102674 0.002777197 -0.000022347 -0.002421887 -0.000123919 0.021913684 -0.007602499 0.011819440 -0.021990875 -0.007585692 0.011786680 -0.006924927 -0.001173364 0.001914287 0.000012235 0.005544594 -0.000269920 0.006865932 -0.001155483 0.001861848 0.007164530 0.003536003 -0.000239549 -0.007190479 0.003525257 -0.000229604 -0.000004205 -0.004756570 0.000590343 0.042551036 0.017009011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -719.005595254729 -719.005649164250 -0.000053909521 -719.005645753609 0.000003410641 -719.005649598222 -0.000003844613 -719.005649752916 -0.000000154693 -719.005649871106 -0.000000118191 -719.005649874149 -0.000000003043 -719.005649874899 -0.000000000750 -719.005649875055 -0.000000000156 -719.005649875044 0.000000000011 -719.005649875060 -0.000000000016 -719.005649875 11 7.158773920047e+02 -3.449576752983e+03 1.130602772689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016723. IVT= 93474 IEndB= 93474 NGot= 939524096 MDV= 864442242 LenX= 864442242 LenY= 864417465 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= 12246 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.822388 -18.822359 -18.820979 -18.820942 -14.232181 -14.232169 -10.005432 -10.005406 -9.990446 -9.967034 -9.967016 -9.960557 -9.926163 -9.891510 -1.131785 -1.131648 -0.975760 -0.975640 -0.855626 -0.785358 -0.764092 -0.716382 -0.667321 -0.663962 -0.599737 -0.560124 -0.554527 -0.515036 -0.504293 -0.491587 -0.485905 -0.475048 -0.473560 -0.460222 -0.445507 -0.427955 -0.400363 -0.393021 -0.381819 -0.376567 -0.348422 -0.325675 -0.317371 -0.295424 -0.289893 -0.284206 -0.279909 -0.277332 -0.271309 -0.256884 -0.250857 -0.158500 -0.154886 -0.085617 -0.076233 0.014594 0.041425 0.056977 0.082865 0.098696 0.100766 0.100802 0.120235 0.121788 0.136036 0.136162 0.158501 0.164993 0.171447 0.178355 0.192631 0.196482 0.207589 0.212865 0.228183 0.239252 0.244818 0.256454 0.270291 0.289541 0.296457 0.298014 0.314794 0.316823 0.327533 0.330660 0.339889 0.351544 0.364978 0.372995 0.374170 0.398514 0.426560 0.427468 0.449262 0.467902 0.488051 0.498233 0.522867 0.525793 0.553577 0.553731 0.566786 0.570208 0.582165 0.591671 0.603396 0.634535 0.639800 0.669865 0.670770 0.706954 0.737990 0.762344 0.771790 0.790705 0.809289 0.819658 0.851942 0.871211 0.907337 0.911835 0.917956 0.936125 0.966575 1.025981 1.086175 1.091889 1.097774 1.112422 1.140037 1.182959 1.207122 1.222538 1.285092 1.351404 1.366824 1.408175 1.538902 1.569394 1.687298 1.713752 22.233811 22.507201 22.539086 22.578223 22.596998 22.635014 22.652663 22.728279 31.294929 31.330756 41.432589 41.434081 41.514290 41.527369 29.116381 29.116386 29.116730 29.116730 22.046804 22.047168 15.953532 15.954566 15.955581 15.953822 15.953733 15.954995 15.957062 15.957270 2.497597 2.499043 2.820501 2.823192 1.594148 1.903690 1.607488 1.798155 1.737407 1.931898 1.578925 1.572819 2.293713 2.170592 1.734823 1.672530 1.881046 2.093063 1.513145 2.541983 2.017097 1.219393 1.264401 1.224391 1.365519 1.336493 1.209858 1.181213 1.212273 1.480003 2.462743 2.361044 1.930191 1.847093 2.382354 2.455920 2.522191 2.431898 2.638233 1.661635 1.929699 2.900449 1.862592 3.305980 2.002544 1.152968 1.503039 1.495086 1.569179 1.604400 1.629351 1.593536 1.842748 1.215587 1.702511 1.881424 2.776925 2.066551 2.311129 1.425842 1.212414 2.238479 1.443228 1.322135 1.489733 1.562762 1.780839 1.719920 1.942200 1.888085 2.000248 1.544110 1.956983 2.018881 1.777313 1.735551 2.132140 2.110830 2.081498 2.287073 1.998332 1.962369 2.123809 2.490390 2.449610 2.406352 2.278741 2.031147 2.446368 3.040055 2.225611 2.140038 2.240062 2.486290 2.551151 2.517315 2.532094 2.392040 2.301137 2.247838 2.460586 2.286068 2.283052 2.454632 2.668568 2.702213 2.962370 2.831899 2.527097 2.936160 2.955975 3.100697 2.662036 2.936402 2.609154 3.005496 2.666010 2.726829 2.787710 2.697345 3.651996 3.928301 2.934459 3.053693 4.971894 4.802595 5.301114 5.339733 57.410448 57.407826 57.410715 57.407910 57.396616 57.386505 57.391376 57.384829 80.067446 80.067061 105.851228 105.851428 105.840361 105.838650 7.158773920047D+02 PT1989.200S 2017-06-14T21:49:23.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C H H H H H H H H -0.190503 -0.190405 -0.182619 -0.182586 0.034790 0.034820 0.283047 -0.574746 0.227850 0.227835 -0.693809 -0.382249 -0.382258 -0.163050 0.294577 0.294735 0.229298 0.235887 0.229278 0.297269 0.297262 0.255577 0.00000 -14.23217 -10.00543 -10.00541 -9.99045 -9.96703 -9.96702 -9.96056 -9.92616 -9.89151 -1.13178 -1.13165 -0.97576 -0.97564 -0.85563 -0.78536 -0.76409 -0.71638 -0.66732 -0.66396 -0.59974 -0.56012 -0.55453 -0.51504 -0.50429 -0.49159 -0.48590 -0.47505 -0.47356 -0.46022 -0.44551 -0.42795 -0.40036 -0.39302 -0.38182 -0.37657 -0.34842 -0.32568 -0.31737 -0.29542 -0.28989 -0.28421 -0.27991 -0.27733 -0.27131 -0.25688 -0.25086 -0.15850 -0.15489 -0.08562 -0.07623 0.01459 0.04143 0.05698 0.08287 0.09870 0.10077 0.10080 0.12023 0.12179 0.13604 0.13616 0.15850 0.16499 0.17145 0.17835 0.19263 0.19648 0.20759 0.21287 0.22818 0.23925 0.24482 0.25645 0.27029 0.28954 0.29646 0.29801 0.31479 0.31682 0.32753 0.33066 0.33989 0.35154 0.36498 0.37299 0.37417 0.39851 0.42656 0.42747 0.44926 0.46790 0.48805 0.49823 0.52287 0.52579 0.55358 0.55373 0.56679 0.57021 0.58216 0.59167 0.60340 0.63453 0.63980 0.66987 0.67077 0.70695 0.73799 0.76234 0.77179 0.79071 0.80929 0.81966 0.85194 0.87121 0.90734 0.91183 0.91796 0.93613 0.96658 1.02598 1.08617 1.09189 1.09777 1.11242 1.14004 1.18296 1.20712 1.22254 1.28509 1.35140 1.36682 1.40817 1.53890 1.56939 1.68730 1.71375 22.23381 22.50720 22.53909 22.57822 22.59700 22.63501 22.65266 22.72828 31.29493 31.33076 41.43259 41.43408 41.51429 41.52737 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13278 0.85881 0.99283 0.93291 1.10445 1.16506 1.01209 0.30743 0.34743 0.33537 1.13278 0.85881 0.99284 0.93291 1.10435 1.16514 1.01208 0.30736 0.34759 0.33524 1.13277 0.85880 0.99228 0.93625 1.35021 0.89717 1.03697 0.43607 0.19178 0.35036 1.13277 0.85880 0.99228 0.93627 1.35021 0.89735 1.03679 0.43606 0.19190 0.35017 1.15967 0.83048 0.89321 0.66001 0.99252 0.95422 0.95876 0.17248 0.10399 0.26790 1.15967 0.83048 0.89319 0.66003 0.99253 0.95426 0.95874 0.17251 0.10427 0.26762 1.17446 0.81382 0.76305 0.41396 0.88703 0.93430 0.73339 -0.06221 -0.14341 0.17276 1.17424 0.81420 0.72238 0.68973 0.96395 0.81748 0.89770 0.19167 0.06888 0.14614 1.17438 0.81385 0.76134 0.42852 0.80087 0.91489 0.85280 -0.08127 -0.12691 0.22225 1.17438 0.81385 0.76136 0.42828 0.80098 0.91487 0.85282 -0.08139 -0.12686 0.22223 1.17425 0.81437 0.72750 0.68957 0.94871 0.89511 0.85970 0.22470 0.19198 0.15237 1.17441 0.81398 0.76011 0.57189 0.97108 0.90532 0.72976 0.13720 0.08046 0.20730 1.17441 0.81398 0.76011 0.57182 0.97107 0.90531 0.72979 0.13726 0.08041 0.20731 1.17438 0.81413 0.75437 0.55004 0.90667 0.95002 0.76138 -0.06732 0.13289 0.23086 0.51030 0.25485 0.51030 0.25490 0.50944 0.24751 0.51034 0.26369 0.50943 0.24745 0.50603 0.20596 0.50604 0.20598 0.51201 0.23229 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C H H H H H H H H -0.189153 -0.189098 -0.182660 -0.182612 0.006772 0.006687 0.312846 -0.486385 0.239266 0.239481 -0.678257 -0.351521 -0.351464 -0.207410 0.234845 0.234807 0.243058 0.225979 0.243124 0.288011 0.287979 0.255705 0.00000 -1.09720486e-03 -1.16126679e+00 3.24124208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0028 -2.9516 0.8238 3.0645 -106.2498 -71.5708 -81.0963 0.0053 0.0006 -4.5877 -19.9441 14.7348 5.2093 0.0053 0.0006 -4.5877 -0.1054 -31.3902 -6.0417 -0.0305 -19.0007 17.0006 0.0010 4.9927 1.8027 0.0087 -2436.1551 -1067.2465 -182.1135 0.2258 -0.0074 0.1383 -60.8893 -0.0246 -37.4010 -554.6778 -369.2337 -239.0653 -43.0914 0.0212 0.0465 0 -719.0056499 3.113E-9 7.042E-5 -14.8279816,10.9549994,3.8729822,0.003948,0.0004666,-3.4108163 C01 [X(C8H8N2O4)] -0.0010972 -1.1612668 0.3241242 @ 0.000062579 -0.000056983 -0.000003495 -0.000058403 -0.000013459 -0.000032873 -0.000042507 -0.000058007 -0.000015308 -0.000057519 -0.000063218 -0.000042802 -0.000195194 0.000107598 -0.000004202 0.000166718 -0.000001722 0.000131676 0.000036806 -0.000012970 0.000052410 0.000045136 -0.000014144 -0.000195085 0.000213477 0.000122830 0.000011763 -0.000237837 0.000117069 -0.000010651 0.000004096 -0.000014394 0.000092675 -0.000060675 -0.000037770 0.000021256 0.000055666 -0.000057448 -0.000010785 -0.000006170 -0.000037803 0.000015101 0.000007099 -0.000009974 0.000008942 0.000073461 0.000011689 0.000013522 -0.000019490 0.000001800 -0.000014818 -0.000004587 0.000014138 -0.000016434 0.000015814 -0.000002243 -0.000016398 -0.000002112 -0.000002210 -0.000000683 0.000002607 0.000003344 0.000005800 0.000001034 0.000003876 0.000010387 188.0965999999999 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000084131 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H8N2O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.0965999999999 0 1 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23838.inp" -scrdir="/scratch/" chk=000084131-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000084131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000301 0.000084 0.013059 0.004159 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.347661e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 884.0909438236 156 368 156 51 51 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.959291 0.000000 2.275620 6.578018 0.000000 6.578109 2.275786 5.473560 0.000000 1.291632 6.095052 1.288675 5.437551 0.000000 6.095128 1.291632 5.437655 1.288681 5.098480 0.000000 3.637135 3.636517 2.951932 2.951319 2.555176 2.554610 0.000000 4.241484 4.239059 2.843597 2.841546 3.053446 3.051304 1.522817 0.000000 2.376857 4.720126 2.403562 4.342193 1.494092 3.796767 1.429942 2.599003 0.000000 4.720341 2.376787 4.342774 2.403286 3.797055 1.494005 1.429836 2.598205 2.389801 0.000000 5.021218 5.020728 3.106882 3.106129 3.739381 3.739006 2.567735 1.555143 3.477092 3.477222 0.000000 2.735325 4.934605 3.565954 5.096743 2.441592 4.279903 2.510310 3.913415 1.413361 2.790877 4.740072 0.000000 4.934630 2.735839 5.097483 3.565510 4.280175 2.441722 2.510345 3.912922 2.791101 1.413316 4.740173 2.423672 0.000000 4.117080 4.117495 4.785282 4.784671 3.753793 3.753789 2.910719 4.433259 2.438575 2.438424 5.260253 1.405833 1.405837 0.000000 3.737318 5.132249 2.324134 3.891140 2.674268 4.027282 2.156440 1.102543 2.737302 3.427123 2.172749 4.125920 4.619117 4.903707 0.000000 5.135678 3.732823 3.893711 2.320373 4.030047 2.670153 2.156279 1.102587 3.427986 2.735415 2.172753 4.619317 4.124246 4.902917 1.782773 0.000000 5.767242 4.551579 4.010696 2.492991 4.478750 3.296801 2.844523 2.201236 3.912048 3.316376 1.101437 4.988654 4.529883 5.240832 3.093924 2.521279 0.000000 5.707283 5.705428 3.647168 3.645282 4.473860 4.472354 3.505827 2.181927 4.417297 4.416911 1.104322 5.744427 5.744121 6.306243 2.484799 2.484744 1.785874 0.000000 4.550674 5.768005 2.492385 4.010865 3.295999 4.479502 2.844790 2.201271 3.316156 3.913088 1.101440 4.530197 4.989909 5.241760 2.521276 3.093966 1.803738 1.785846 0.000000 2.384499 5.998189 3.776777 6.171035 2.582810 5.372274 3.477484 4.761260 2.162509 3.882927 5.528080 1.092976 3.426869 2.185769 4.795201 5.544927 5.869130 6.497342 5.158011 0.000000 5.998184 2.385557 6.171821 3.776552 5.372553 2.583236 3.477521 4.760515 3.883156 2.162556 5.528265 3.426885 1.092984 2.185799 5.544269 4.792950 5.158030 6.496874 5.870687 4.352438 0.000000 4.769195 4.769885 5.708547 5.707970 4.616249 4.616375 4.003867 5.526469 3.433579 3.433456 6.318289 2.174735 2.174736 1.093224 5.977043 5.976172 6.249850 7.377410 6.250876 2.531522 2.531560 0.000000 C8H8N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.0965999999999 AuxInfo=1/0/N:11,8,14,12,13,7,9,10,5,6,1,3,2,4/E:(4,5)(7,8)(9,10)(11,12,13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1,14.1/rA:22O1O1O1O1NNC3CC3C3CC3C3C3HHHHHHHH/rB:;;;s1s3;s2s4;;s7;s5s7;s6s7;s8;s9;s10;s12s13;s8;s8;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0943401 0.5449608 0.3837607 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= 5050 NPrTT= 26424 LenC2= 4705 LenP2D= 16445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 5.27D-04 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -718.474757191768 -718.652821535369 -0.178064343602 -718.949813855846 -0.296992320476 -718.579328285166 0.370485570679 -718.948099563787 -0.368771278621 -718.805020953999 0.143078609788 -719.000978628418 -0.195957674419 -719.004121265631 -0.003142637213 -719.005812282440 -0.001691016809 -719.005818867290 -0.000006584849 -719.005824125942 -0.000005258652 -719.005651768673 0.000172357269 -719.005651893930 -0.000000125257 -719.005651703506 0.000000190424 -719.005651952695 -0.000000249189 -719.005652052334 -0.000000099639 -719.005652055577 -0.000000003243 -719.005652055526 0.000000000051 -719.005652055812 -0.000000000286 -719.005652055820 -0.000000000008 -719.005652055813 0.000000000007 -719.005652056 21 7.158774627846e+02 -3.449576748618e+03 1.130602689954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77016979. IVT= 93730 IEndB= 93730 NGot= 939524096 MDV= 864441986 LenX= 864441986 LenY= 864417209 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= 12246 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929937. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 7.76D-15 1.45D-09 XBig12= 4.88D+02 1.03D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.76D-15 1.45D-09 XBig12= 7.21D+02 6.12D+00. 66 vectors produced by pass 2 Test12= 7.76D-15 1.45D-09 XBig12= 1.79D+00 1.87D-01. 66 vectors produced by pass 3 Test12= 7.76D-15 1.45D-09 XBig12= 1.62D-03 4.71D-03. 53 vectors produced by pass 4 Test12= 7.76D-15 1.45D-09 XBig12= 3.74D-07 5.43D-05. 13 vectors produced by pass 5 Test12= 7.76D-15 1.45D-09 XBig12= 2.82D-11 4.62D-07. 2 vectors produced by pass 6 Test12= 7.76D-15 1.45D-09 XBig12= 6.35D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 332 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.216 0.003 144.674 0.003 -0.861 61.633 325.133 -0.005 377.931 0.023 28.625 112.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT955.800S 2017-06-14T21:53:44.000+02:00 -18.82239 -18.82236 -18.82098 -18.82095 -14.23218 -14.23217 -10.00543 -10.00541 -9.99045 -9.96703 -9.96702 -9.96056 -9.92615 -9.89150 -1.13179 -1.13165 -0.97576 -0.97564 -0.85563 -0.78536 -0.76409 -0.71638 -0.66732 -0.66396 -0.59974 -0.56012 -0.55453 -0.51504 -0.50430 -0.49159 -0.48591 -0.47505 -0.47356 -0.46022 -0.44551 -0.42795 -0.40036 -0.39302 -0.38182 -0.37657 -0.34842 -0.32567 -0.31737 -0.29543 -0.28990 -0.28421 -0.27991 -0.27734 -0.27131 -0.25689 -0.25086 -0.15850 -0.15489 -0.08562 -0.07624 0.01459 0.04142 0.05697 0.08286 0.09869 0.10076 0.10080 0.12023 0.12179 0.13604 0.13617 0.15851 0.16502 0.17144 0.17835 0.19263 0.19648 0.20759 0.21286 0.22816 0.23927 0.24482 0.25647 0.27029 0.28953 0.29647 0.29799 0.31481 0.31684 0.32755 0.33065 0.33988 0.35158 0.36499 0.37298 0.37416 0.39857 0.42652 0.42748 0.44928 0.46788 0.48806 0.49822 0.52289 0.52579 0.55357 0.55373 0.56677 0.57021 0.58216 0.59167 0.60339 0.63453 0.63979 0.66989 0.67078 0.70699 0.73801 0.76232 0.77178 0.79070 0.80923 0.81969 0.85193 0.87122 0.90733 0.91184 0.91797 0.93613 0.96662 1.02603 1.08620 1.09196 1.09778 1.11240 1.14003 1.18297 1.20712 1.22254 1.28511 1.35140 1.36683 1.40817 1.53890 1.56940 1.68727 1.71374 22.23381 22.50720 22.53909 22.57824 22.59700 22.63503 22.65266 22.72828 31.29493 31.33075 41.43259 41.43408 41.51429 41.52737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C H H H H H H H H -0.189142 -0.189087 -0.182662 -0.182614 0.006780 0.006695 0.312882 -0.485977 0.239217 0.239432 -0.678366 -0.351594 -0.351537 -0.207442 0.234756 0.234720 0.243066 0.225978 0.243132 0.288043 0.288011 0.255708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N N C C C C C C C C -0.189142 -0.189087 -0.182662 -0.182614 0.006780 0.006695 0.312882 -0.016501 0.239217 0.239432 0.033810 -0.063551 -0.063526 0.048266 0.00000 -7.47810866e-04 -1.13164194e+00 4.16179943e-01 1.52215626e+02 2.61245661e-03 1.44673770e+02 2.92473605e-03 -8.60955478e-01 6.16331443e+01 -3.6994 -0.0003 0.0005 0.0006 9.3071 11.5659 38.2739 58.5484 71.3760 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 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