Gaussian 09 GINC-KIMIK2034 CBGUSER 000290242 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.11179999999996 0 1 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12860.inp" -scrdir="/scratch/" chk=000290242.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000290242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 11 13 13 13 10 7 12 15 7 11 10 12 12 20 21 7 8 10 9 14 11 13 16 17 18 19 1.2078 1.4144 1.4258 1.0215 1.3742 1.3504 1.4284 1.3215 1.4097 1.0217 1.0114 1.4139 1.403 1.4939 1.3968 1.0957 1.4183 1.4897 1.0989 1.1002 1.0995 1.1003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 12 7 10 12 12 20 7 7 8 2 2 3 6 6 9 8 8 11 1 1 4 3 3 9 2 2 4 9 9 9 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 11 12 20 21 21 8 10 10 3 6 6 9 14 14 11 13 13 4 6 6 9 16 16 4 5 5 17 18 19 18 19 19 117.6882 118.8346 122.9859 117.1297 122.3124 114.4743 117.8359 112.7793 117.9214 120.5396 121.5387 116.6229 120.0465 123.329 119.8359 118.6978 121.4663 118.2783 121.85 119.8717 120.6806 123.9302 115.384 123.505 115.6347 120.8602 123.9206 115.5745 120.4418 111.541 112.5689 111.4955 106.7514 107.4203 106.7446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 7 7 15 15 11 11 7 7 12 12 10 10 20 20 21 21 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 8 8 13 13 8 8 8 11 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 7 7 11 11 10 10 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 13 3 6 3 6 4 5 4 5 2 6 9 16 1 6 2 5 2 4 2 4 2 3 2 3 9 14 9 14 1 4 1 4 11 13 11 13 3 16 3 16 17 18 19 17 18 19 178.3793 -2.0537 6.1769 -174.2561 3.6306 -173.4808 175.4848 -1.6267 179.2706 -0.2808 0.1015 -179.9741 -178.3335 2.4581 -3.9238 173.0539 -176.1802 6.5999 -40.0078 142.7724 -179.2761 0.2606 0.9276 -179.5357 -0.0549 179.9822 179.7392 -0.2237 179.8211 -0.9995 0.0323 179.2117 -0.1083 179.9929 179.8535 -0.0452 0.0886 -179.832 179.9894 0.0688 -120.6539 -0.679 119.2551 59.4489 179.4239 -60.6421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 126 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= 4465 NPrTT= 23302 LenC2= 4168 LenP2D= 14719. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.13D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00347 0.00902 0.01033 0.01377 0.01529 0.01591 0.01624 0.01664 0.01838 0.01972 0.02017 0.02043 0.02092 0.02154 0.03758 0.05822 0.07247 0.07251 0.15673 0.15936 0.15999 0.16001 0.16001 0.16034 0.16044 0.16194 0.21907 0.23353 0.23761 0.24144 0.24940 0.25004 0.25034 0.25320 0.25368 0.32474 0.33652 0.33662 0.33743 0.33800 0.34154 0.34348 0.37526 0.39278 0.41072 0.42415 0.43156 0.43936 0.44092 0.44415 0.45191 0.47312 0.47617 0.49125 0.53804 0.59332 0.92548 RFO step: Lambda=-1.11939265D-06. 1 2 3 0.00124994 0.00000120 0.00000000 0.00000955 0.00000950 0.00000950 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 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 2.39137 2.65152 2.63844 1.93317 2.57266 2.57189 2.67080 2.51853 2.60432 1.92297 1.92056 2.68277 2.67127 2.83904 2.67120 2.07035 2.69330 2.86470 2.07288 2.08976 2.08411 2.08981 2.09005 2.03566 2.15747 2.03286 2.10539 2.02708 2.15994 2.09616 2.04386 2.09663 2.14270 2.04092 2.06729 2.17498 2.10034 2.05474 2.12810 2.04201 2.13666 2.10451 2.13121 2.11660 2.03538 2.17232 2.01401 2.09686 2.17163 2.04111 2.07044 1.94473 1.94022 1.94472 1.87986 1.87129 1.87969 -3.14119 0.00054 0.00269 -3.13877 -0.00060 -3.14124 3.13854 -0.00210 3.14105 -0.00069 -0.00001 3.14149 -3.13888 0.00334 -0.00149 3.13914 -3.14146 0.00103 -0.00353 3.13896 -3.14091 0.00083 0.00145 -3.14000 -0.00025 -3.14143 3.14055 -0.00063 3.13886 -0.00335 -0.00192 3.13906 -0.00036 -3.14157 3.14080 -0.00041 0.00052 -3.14098 -3.14145 0.00025 -2.10153 -0.00445 2.09241 1.04045 3.13754 -1.04879 0.00082 -0.00017 -0.00014 0.00003 -0.00004 -0.00003 0.00004 -0.00013 0.00007 0.00004 0.00008 0.00008 0.00004 -0.00009 0.00004 0.00001 0.00008 0.00010 0.00001 0.00001 0.00000 0.00000 0.00008 0.00001 -0.00009 -0.00001 -0.00012 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00002 0.00007 -0.00007 0.00001 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00001 -0.00004 -0.00001 0.00005 0.00005 0.00000 -0.00005 0.00008 -0.00010 0.00002 -0.00002 -0.00006 -0.00003 0.00005 0.00002 0.00005 0.00000 0.00000 -0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00005 0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00052 -0.00004 -0.00022 0.00006 -0.00005 0.00002 -0.00013 0.00019 0.00020 0.00002 -0.00003 0.00015 0.00000 -0.00012 0.00005 0.00003 0.00004 0.00013 0.00002 -0.00001 -0.00003 -0.00002 0.00030 -0.00009 -0.00021 -0.00005 -0.00017 -0.00021 -0.00007 0.00012 0.00003 -0.00009 0.00006 0.00021 -0.00021 -0.00001 -0.00002 -0.00012 0.00014 -0.00005 0.00000 0.00005 -0.00003 -0.00022 0.00024 0.00009 0.00004 -0.00013 -0.00013 0.00013 0.00000 -0.00013 -0.00024 -0.00012 0.00023 0.00006 0.00023 0.00049 0.00040 -0.00058 -0.00067 -0.00061 -0.00098 0.00054 0.00017 0.00004 0.00014 -0.00007 0.00013 -0.00157 -0.00021 0.00051 0.00089 0.00022 -0.00013 0.00107 0.00072 0.00005 -0.00005 -0.00014 -0.00024 -0.00013 -0.00008 0.00007 0.00012 0.00138 0.00004 0.00117 -0.00017 0.00020 0.00019 0.00015 0.00013 -0.00010 -0.00030 -0.00009 -0.00029 0.00007 0.00011 0.00016 0.00005 0.00010 0.00015 0.00047 -0.00031 -0.00020 0.00003 -0.00006 -0.00009 0.00007 -0.00028 -0.00008 0.00006 0.00015 0.00010 0.00005 -0.00020 0.00002 0.00000 0.00009 0.00018 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00030 -0.00029 -0.00006 -0.00039 -0.00001 -0.00019 0.00020 0.00000 0.00000 0.00000 0.00009 -0.00012 0.00004 -0.00003 -0.00013 0.00016 -0.00005 0.00006 -0.00001 -0.00022 0.00005 0.00016 0.00011 0.00002 -0.00013 0.00036 -0.00039 0.00003 -0.00007 -0.00014 -0.00015 0.00015 0.00005 0.00018 -0.00061 -0.00072 -0.00176 -0.00186 0.00102 0.00079 0.00225 0.00201 0.00036 0.00047 0.00016 -0.00008 -0.00062 -0.00237 0.00065 0.00089 -0.00023 -0.00045 0.00173 0.00151 -0.00061 -0.00073 -0.00107 -0.00119 0.00035 -0.00012 0.00083 0.00036 0.00086 0.00260 0.00038 0.00211 0.00020 0.00005 0.00069 0.00054 -0.00049 -0.00023 -0.00034 -0.00008 0.00050 0.00056 0.00058 0.00034 0.00039 0.00042 0.00099 -0.00035 -0.00042 0.00009 -0.00011 -0.00006 -0.00006 -0.00009 0.00012 0.00007 0.00011 0.00025 0.00005 -0.00032 0.00007 0.00003 0.00014 0.00031 0.00004 0.00000 -0.00005 -0.00003 0.00030 0.00020 -0.00050 -0.00011 -0.00055 -0.00016 -0.00020 0.00037 0.00003 -0.00009 0.00006 0.00029 -0.00032 0.00003 -0.00005 -0.00025 0.00030 -0.00010 0.00006 0.00004 -0.00025 -0.00017 0.00042 0.00020 0.00006 -0.00026 0.00024 -0.00026 0.00002 -0.00020 -0.00039 -0.00027 0.00039 0.00011 0.00041 -0.00012 -0.00032 -0.00234 -0.00254 0.00041 -0.00019 0.00279 0.00218 0.00040 0.00062 0.00010 0.00004 -0.00219 -0.00258 0.00116 0.00177 -0.00001 -0.00058 0.00280 0.00223 -0.00056 -0.00078 -0.00121 -0.00143 0.00022 -0.00020 0.00089 0.00048 0.00224 0.00264 0.00155 0.00194 0.00040 0.00023 0.00084 0.00067 -0.00059 -0.00054 -0.00043 -0.00037 0.00057 0.00067 0.00075 0.00040 0.00049 0.00057 2.39236 2.65117 2.63803 1.93326 2.57255 2.57183 2.67074 2.51844 2.60445 1.92304 1.92068 2.68302 2.67132 2.83872 2.67126 2.07038 2.69344 2.86501 2.07292 2.08976 2.08406 2.08979 2.09035 2.03587 2.15697 2.03275 2.10485 2.02691 2.15974 2.09653 2.04389 2.09654 2.14276 2.04121 2.06697 2.17500 2.10029 2.05449 2.12840 2.04192 2.13671 2.10456 2.13096 2.11643 2.03579 2.17252 2.01407 2.09659 2.17187 2.04085 2.07047 1.94453 1.93984 1.94445 1.88025 1.87140 1.88010 -3.14131 0.00022 0.00035 -3.14130 -0.00019 -3.14144 3.14133 0.00008 3.14145 -0.00008 0.00009 3.14153 -3.14107 0.00075 -0.00033 3.14091 -3.14147 0.00045 -0.00073 3.14119 -3.14147 0.00005 0.00024 -3.14143 -0.00003 3.14155 3.14144 -0.00016 3.14110 -0.00071 -0.00037 3.14100 0.00004 -3.14134 -3.14154 0.00026 -0.00008 -3.14151 3.14131 -0.00013 -2.10096 -0.00378 2.09316 1.04085 3.13803 -1.04822 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000819 0.000093 0.006967 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.213430e-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 2 2 3 3 4 4 5 5 5 6 6 6 8 8 9 9 11 13 13 13 10 7 12 15 7 11 10 12 12 20 21 7 8 10 9 14 11 13 16 17 18 19 1.2655 1.4031 1.3962 1.023 1.3614 1.361 1.4133 1.3327 1.3781 1.0176 1.0163 1.4197 1.4136 1.5024 1.4135 1.0956 1.4252 1.5159 1.0969 1.1059 1.1029 1.1059 -DE/DX = 0.0008|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 12 7 10 12 12 20 7 7 8 2 2 3 6 6 9 8 8 11 1 1 4 3 3 9 2 2 4 9 9 9 17 17 18 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 11 12 20 21 21 8 10 10 3 6 6 9 14 14 11 13 13 4 6 6 9 16 16 4 5 5 17 18 19 18 19 19 119.751 116.6349 123.614 116.4744 120.6301 116.1428 123.7555 120.1013 117.1044 120.1279 122.7676 116.9361 118.447 124.6169 120.3408 117.7279 121.9314 116.9988 122.4215 120.5796 122.1092 121.2722 116.6186 124.4647 115.3942 120.1411 124.4251 116.9471 118.6277 111.425 111.1667 111.4242 107.7081 107.2168 107.6984 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001 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 12 12 15 15 7 7 15 15 11 11 7 7 12 12 10 10 20 20 21 21 8 8 10 10 7 7 10 10 7 7 8 8 6 6 14 14 8 8 13 13 8 8 8 11 11 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 9 7 7 7 7 12 12 12 12 7 7 11 11 10 10 12 12 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 13 3 6 3 6 4 5 4 5 2 6 9 16 1 6 2 5 2 4 2 4 2 3 2 3 9 14 9 14 1 4 1 4 11 13 11 13 3 16 3 16 17 18 19 17 18 -179.977 0.0308 0.1541 -179.8381 -0.0345 -179.9798 179.8248 -0.1205 179.9687 -0.0397 -0.0005 179.9941 -179.8446 0.1911 -0.0853 179.8592 -179.9926 0.0588 -0.2022 179.8492 -179.9611 0.0473 0.083 -179.9085 -0.0145 180.0091 179.9402 -0.0363 179.8435 -0.1919 -0.1098 179.8548 -0.0206 -179.9989 -180.0452 -0.0235 0.0297 -179.9647 180.0085 0.0141 -120.4089 -0.2549 119.8863 59.6135 179.7675 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.11179999999996 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.089070 0.000000 4.834118 2.372992 0.000000 2.293417 2.425255 4.197370 0.000000 4.660979 2.398999 4.768561 2.370860 0.000000 2.388433 2.449936 2.454117 2.470167 4.190492 0.000000 3.641352 1.414406 1.374233 2.825696 3.687028 1.413873 0.000000 2.908368 3.714052 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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 1.13243 0.85923 0.97280 0.83697 1.32806 1.08440 0.99885 0.43237 0.19227 0.34897 1.15912 0.83115 0.82363 0.74102 0.96312 0.98621 1.17209 0.09853 0.17468 0.46126 1.15971 0.83037 0.88312 0.74133 0.93581 1.14385 0.85716 -0.10081 0.28569 0.29572 1.15966 0.83043 0.87932 0.71066 1.07027 0.97208 0.91824 0.20146 -0.01914 0.32051 1.15920 0.83119 0.83237 0.75580 0.94092 1.00097 1.17727 0.19233 0.18293 0.51661 1.17427 0.81392 0.75413 0.42399 0.93472 0.89867 0.80838 -0.01930 -0.13191 0.23849 1.17435 0.81400 0.76703 0.29396 0.82938 0.92263 0.80956 -0.07055 0.18849 0.19819 1.17438 0.81390 0.75538 0.58375 0.92422 0.96542 0.72834 0.07053 0.20161 0.20231 1.17435 0.81402 0.75867 0.35330 0.92319 0.91478 0.76783 -0.17098 -0.22686 0.22021 1.17445 0.81395 0.79048 0.26050 0.88408 0.89147 0.75440 0.19388 0.07632 0.17477 1.17441 0.81406 0.76471 0.54455 0.89164 0.94269 0.75214 0.18967 0.17706 0.21515 1.17448 0.81443 0.78405 0.21133 0.83146 0.88780 0.79048 0.05749 0.15025 0.18366 1.17415 0.81432 0.72294 0.73521 0.88587 0.93622 0.93188 0.15154 0.23968 0.22155 0.50884 0.20562 0.48551 0.18820 0.51501 0.23207 0.50933 0.25514 0.51150 0.25141 0.50923 0.25444 0.48722 0.17270 0.50111 0.20056 -0.7058 -5.0908 0.5503 5.1689 -51.9005 -83.5393 -77.1707 -16.2031 3.0602 -2.1561 18.9696 -12.6691 -6.3005 -16.2031 3.0602 -2.1561 38.5019 -33.9087 1.5137 1.8012 -36.8748 13.7868 -0.0356 4.3904 0.5213 -7.9500 -1845.1666 -896.0323 -87.6030 -72.5059 60.3620 -79.6736 -29.1703 5.0257 -22.4804 -476.4185 -425.2092 -155.3495 -35.5545 7.2186 15.0619 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.11179999999996 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108328 0.000000 4.870530 2.356431 0.000000 2.345249 2.414438 4.205987 0.000000 4.676515 2.364875 4.720551 2.331420 0.000000 2.415012 2.425264 2.462666 2.481385 4.150000 0.000000 3.685257 1.403122 1.361393 2.848396 3.656289 1.419660 0.000000 2.926295 3.697902 2.840444 3.798285 5.562340 1.413573 2.417079 0.000000 4.336860 4.177866 2.465553 4.931993 6.355026 2.452540 2.774771 1.413536 0.000000 1.265460 2.842873 3.813256 1.413327 3.639443 1.502357 2.532507 2.560095 3.848936 0.000000 5.085038 3.588338 1.360987 5.026575 5.934172 2.775056 2.314661 2.420441 1.425233 4.275637 0.000000 3.545098 1.396204 3.639150 1.332747 1.378149 2.772446 2.421242 4.185397 5.024386 2.386017 4.735615 0.000000 5.360660 5.692139 3.833037 6.328262 7.861441 3.859234 4.289376 2.567854 1.515935 5.127941 2.554928 6.519712 0.000000 2.609958 4.573867 3.935463 4.144073 6.180305 2.153974 3.405027 1.095581 2.199214 2.752139 3.436327 4.814509 2.827478 0.000000 5.131273 1.022988 2.496442 3.344233 2.614324 3.334443 2.074180 4.488509 4.721681 3.865829 3.850190 2.139460 6.201820 5.443527 0.000000 6.171688 4.437165 2.082296 6.078457 6.801950 3.871443 3.290513 3.424647 2.191930 5.371087 1.096921 5.682807 2.770274 4.365679 4.502192 0.000000 6.075068 6.162666 4.177129 6.952137 8.376382 4.503877 4.788943 3.301100 2.178462 5.802393 2.878057 7.065246 1.105855 3.597896 6.587166 2.828523 0.000000 5.089201 6.214194 4.635549 6.444253 8.223220 4.086237 4.829767 2.677097 2.172955 5.123196 3.471694 6.850336 1.102863 2.481625 6.850789 3.839292 1.783579 0.000000 6.069010 6.163284 4.179542 6.950114 8.376165 4.501815 4.789291 3.298175 2.178473 5.798664 2.881220 7.064735 1.105882 3.592796 6.588255 2.834098 1.780406 1.783491 0.000000 4.724614 3.271879 5.616692 2.478343 1.017591 4.707466 4.456805 6.109694 7.046409 3.889547 6.767499 2.042205 8.527576 6.588164 3.622712 7.686375 9.078281 8.786621 9.077503 0.000000 5.603849 2.606403 4.845634 3.274613 1.016318 4.772101 4.004499 6.157085 6.776257 4.495761 6.152466 2.118661 8.292027 6.884182 2.441712 6.905386 8.749581 8.763828 8.750705 1.762315 0.000000 1.6158749 0.5819618 0.4290256 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= 143 143 143 143 143 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 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= 4465 NPrTT= 23302 LenC2= 4169 LenP2D= 14707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -602.861864509746 -602.180346419254 0.681518090493 -602.779053463648 -0.598707044394 -603.091156160051 -0.312102696403 -603.122823591407 -0.031667431356 -603.136536700188 -0.013713108782 -603.138763833019 -0.002227132831 -603.139219320334 -0.000455487315 -603.139317166235 -0.000097845901 -603.139325011754 -0.000007845519 -603.139325771193 -0.000000759439 -603.139283285015 0.000042486178 -603.139283344042 -0.000000059027 -603.139283409221 -0.000000065179 -603.139283461699 -0.000000052478 -603.139283467789 -0.000000006090 -603.139283468072 -0.000000000283 -603.139283468085 -0.000000000013 -603.139283468092 -0.000000000007 -603.139283468 19 6.006519960528e+02 -2.900300014939e+03 9.497105821731e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.77680891e-01 -2.00289204e+00 2.16513408e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012779831 0.079588177 0.003837249 0.005197848 0.021455861 -0.000978705 0.013830970 -0.001760709 0.000533754 0.006241273 -0.002063581 -0.002827453 -0.010194827 0.010684200 0.008831291 0.008789492 0.001621338 -0.000281440 -0.001565682 -0.017350083 0.001675676 -0.000007226 0.004861949 0.000101990 -0.004982383 -0.001807286 0.000001408 0.017324733 -0.075297036 -0.002555155 0.001181762 -0.002001093 -0.000642407 -0.003532919 -0.013631880 -0.003526995 -0.013221914 0.004897503 0.000214591 0.001159223 -0.000219368 -0.000026920 -0.001817700 -0.000637199 -0.000840663 0.000482844 0.001508150 0.000020522 -0.002595689 -0.002305614 0.002346934 0.001660860 0.002668246 0.000173828 -0.002531988 -0.001939937 -0.002643132 -0.002674042 0.004675852 -0.003549935 0.000035194 -0.012947491 0.000135562 0.079588177 0.015241215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -603.149386804974 -603.149418760773 -0.000031955799 -603.149418654721 0.000000106052 -603.149418932602 -0.000000277882 -603.149419044330 -0.000000111727 -603.149419059731 -0.000000015401 -603.149419060060 -0.000000000330 -603.149419060150 -0.000000000090 -603.149419060156 -0.000000000006 -603.149419060157 0.000000000000 -603.149419060 10 6.004042053921e+02 -2.896306390035e+03 9.479039432861e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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= 10731 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 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 -18.723434 -14.068562 -14.043330 -14.018382 -13.987228 -10.040551 -9.998812 -9.993022 -9.951963 -9.934941 -9.931828 -9.928404 -9.905728 -0.956627 -0.924787 -0.893926 -0.845353 -0.817095 -0.754817 -0.722914 -0.655238 -0.614784 -0.603283 -0.583651 -0.541951 -0.526072 -0.489980 -0.478733 -0.462084 -0.439903 -0.426619 -0.410707 -0.389176 -0.366669 -0.359527 -0.359190 -0.342839 -0.341216 -0.338840 -0.288681 -0.262106 -0.234659 -0.225402 -0.223067 -0.209660 -0.189660 -0.088790 -0.058828 -0.033637 0.023392 0.026578 0.062846 0.083365 0.091749 0.099529 0.112365 0.125098 0.145453 0.151242 0.161504 0.170122 0.170496 0.187157 0.196918 0.209863 0.217953 0.224326 0.232703 0.244190 0.263578 0.275916 0.276214 0.291010 0.295787 0.296600 0.313201 0.318172 0.322522 0.358636 0.367571 0.372973 0.381429 0.384760 0.389006 0.399132 0.413990 0.422915 0.434939 0.437587 0.449553 0.480528 0.496515 0.503384 0.527438 0.537223 0.542786 0.589894 0.591977 0.626368 0.633869 0.655622 0.665735 0.676273 0.685214 0.725523 0.752507 0.768991 0.796781 0.808760 0.820269 0.846885 0.864700 0.876958 0.901179 0.927714 0.939355 0.969241 0.994822 1.022921 1.031071 1.056870 1.068135 1.104904 1.132690 1.151704 1.205861 1.265071 1.307394 1.341042 1.403370 1.428881 1.499773 1.728619 22.287050 22.408916 22.474434 22.566023 22.594874 22.614053 22.656018 22.743411 31.419971 31.466208 31.533856 31.541981 41.582128 29.117355 22.043834 22.046042 22.045995 22.045211 15.959574 15.954396 15.956714 15.955043 15.955682 15.952300 15.953655 15.956089 1.902649 2.505974 1.892088 1.994796 2.093479 1.697808 1.728198 1.589980 1.703721 1.688116 1.677842 1.486486 1.541651 1.699643 1.503216 1.664538 1.547388 1.161617 1.435071 0.981984 1.347677 1.393811 1.212819 1.454990 1.462036 2.250333 1.444407 1.405216 1.895373 1.666796 1.998093 1.896479 2.335939 1.716840 1.681590 2.044201 1.303278 2.002658 1.484868 1.459516 1.123435 1.160486 2.192971 1.618821 1.276924 1.639606 1.712338 0.928157 1.685705 1.607253 2.242593 1.547281 0.988916 1.375376 1.609348 1.272561 2.059768 1.342754 1.666093 1.352878 1.835044 1.354201 1.489579 1.997959 1.328644 2.112616 2.148843 1.402206 2.605607 1.457760 2.483525 2.191050 2.311077 2.701081 1.655608 2.440931 2.895956 1.545550 2.582042 1.893001 2.570487 2.056219 2.226305 3.447289 3.300346 2.371268 2.192873 2.040054 2.051376 2.548875 2.159935 2.539237 2.636626 2.255699 2.504363 2.585225 2.750691 2.567284 2.815993 3.021212 3.052011 2.436685 2.842121 2.729177 2.908611 2.818881 2.811416 2.531505 2.832941 2.765935 2.695985 2.865565 2.775149 2.614648 3.403731 3.052711 3.616436 3.868911 4.058007 5.189958 57.408326 57.399796 57.414368 57.400312 57.403124 57.398720 57.387405 57.387804 80.072156 80.073225 80.071496 80.070055 105.843156 6.004042053921D+02 PT949.100S 2018-04-12T14:29:35.000+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 O N N N N C C C C C C C C H H H H H H H H -0.186346 -0.410813 -0.031959 -0.043486 -0.589587 0.104642 0.072958 -0.419841 0.471479 -0.014285 -0.466079 0.114567 -0.813354 0.285540 0.326290 0.252929 0.235523 0.237085 0.236331 0.340080 0.298326 0.00000 -10.04055 -9.99881 -9.99302 -9.95196 -9.93494 -9.93183 -9.92840 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1.72862 22.28705 22.40892 22.47443 22.56602 22.59487 22.61405 22.65602 22.74341 31.41997 31.46621 31.53386 31.54198 41.58213 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 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 -18.72343 -14.06856 -14.04333 -14.01838 -13.98723 -10.04055 -9.99881 -9.99302 -9.95196 -9.93494 -9.93183 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 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 1.13253 0.85916 0.97460 0.86369 1.32276 1.04562 1.00112 0.45168 0.22047 0.36970 1.15908 0.83117 0.82446 0.72325 0.97436 0.98933 1.17883 0.09105 0.16914 0.46213 1.15972 0.83037 0.88300 0.74501 0.93546 1.13924 0.86263 -0.09274 0.27872 0.29667 1.15966 0.83043 0.87898 0.71414 1.06955 0.95688 0.93432 0.20192 -0.02180 0.32372 1.15905 0.83138 0.81976 0.72886 0.95853 0.99028 1.21081 0.20269 0.17689 0.53871 1.17430 0.81393 0.75388 0.43640 0.93060 0.89451 0.80216 -0.02527 -0.12839 0.23694 1.17433 0.81399 0.76812 0.28149 0.83168 0.92755 0.81190 -0.07812 0.18975 0.19856 1.17441 0.81391 0.75626 0.59130 0.91667 0.96543 0.72031 0.06814 0.20142 0.20358 1.17439 0.81405 0.75701 0.38028 0.91190 0.90783 0.76354 -0.16392 -0.22158 0.22435 1.17450 0.81400 0.78776 0.29001 0.87453 0.87757 0.74706 0.19704 0.06494 0.18952 1.17443 0.81408 0.76444 0.54622 0.88638 0.94161 0.75081 0.18584 0.17718 0.21988 1.17443 0.81445 0.78460 0.16460 0.83944 0.89660 0.79497 0.06339 0.14369 0.17340 1.17418 0.81434 0.72230 0.74135 0.87327 0.93351 0.92877 0.15289 0.23837 0.22102 0.50822 0.20407 0.48602 0.19053 0.51607 0.23248 0.50709 0.25831 0.50987 0.25390 0.50706 0.25815 0.48235 0.15951 0.49235 0.19209 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 N N N N C C C C C C C C H H H H H H H H -0.241335 -0.402791 -0.038082 -0.047806 -0.616941 0.110937 0.080750 -0.411436 0.452152 -0.016929 -0.460856 0.150442 -0.800013 0.287705 0.323453 0.251445 0.234600 0.236225 0.234784 0.358135 0.315561 0.00000 -8.19621927e-02 -2.39117918e+00 -1.04531633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2083 -6.0778 -0.2657 6.0871 -49.7872 -83.9113 -77.4656 -18.5089 -0.5839 -0.4787 20.6009 -13.5233 -7.0776 -18.5089 -0.5839 -0.4787 45.3369 -44.1028 -1.8646 4.9273 -45.1941 -2.0386 -0.1809 3.1583 -2.9665 -0.3632 -1813.7856 -914.5917 -86.0590 -103.8691 -7.9817 -100.3285 -20.5877 -7.7633 -16.7763 -462.7217 -426.7233 -157.9997 -3.2399 -8.0703 13.4830 0 -603.1494191 4.103E-9 1.772E-4 15.3162411,-10.0542177,-5.2620235,-13.76091,-0.4340879,-0.3559358 C01 [X(C8H8N4O1)] -0.0819622 -2.3911792 -0.1045316 @ -0.000094269 0.000814355 0.000031828 -0.000075363 0.000248497 -0.000065381 -0.000017884 0.000019790 0.000022429 0.000155121 -0.000058343 -0.000043778 0.000052801 -0.000019610 0.000066011 0.000099813 0.000162306 -0.000037828 0.000111680 -0.000250623 0.000019724 -0.000047852 0.000008139 -0.000025790 -0.000005893 0.000022943 0.000004434 -0.000027832 -0.000953129 0.000081575 0.000131271 -0.000057891 -0.000015923 -0.000241190 0.000097566 -0.000086226 -0.000191786 0.000074714 -0.000010043 0.000029729 0.000013351 0.000012269 0.000057988 -0.000023374 0.000046671 -0.000020072 0.000007511 0.000008449 0.000014547 -0.000032184 0.000008164 0.000053094 -0.000003585 -0.000003177 0.000020662 -0.000039301 -0.000003926 0.000010978 0.000053472 -0.000011961 -0.000015543 -0.000084605 0.000002480 168.11179999999996 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000290242 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H8N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.11179999999996 0 1 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13400.inp" -scrdir="/scratch/" chk=000290242-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 000290242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 2 2 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 (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| 0.000929 0.000180 0.007419 0.002712 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.636210e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 744.8488185872 146 344 146 46 46 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 0 168.11179999999996 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.108328 0.000000 4.870530 2.356431 0.000000 2.345248 2.414438 4.205988 0.000000 4.676514 2.364875 4.720550 2.331420 0.000000 2.415012 2.425264 2.462667 2.481385 4.150000 0.000000 3.685257 1.403122 1.361393 2.848397 3.656289 1.419660 0.000000 2.926295 3.697902 2.840444 3.798285 5.562339 1.413573 2.417078 0.000000 4.336860 4.177866 2.465553 4.931993 6.355025 2.452541 2.774772 1.413536 0.000000 1.265460 2.842873 3.813257 1.413327 3.639443 1.502357 2.532507 2.560095 3.848937 0.000000 5.085039 3.588338 1.360987 5.026575 5.934171 2.775056 2.314661 2.420441 1.425233 4.275637 0.000000 3.545098 1.396204 3.639149 1.332747 1.378149 2.772445 2.421242 4.185396 5.024386 2.386017 4.735615 0.000000 5.360660 5.692138 3.833037 6.328262 7.861440 3.859234 4.289376 2.567854 1.515935 5.127941 2.554928 6.519711 0.000000 2.609958 4.573867 3.935464 4.144073 6.180305 2.153975 3.405027 1.095581 2.199215 2.752139 3.436328 4.814509 2.827477 0.000000 5.131272 1.022987 2.496442 3.344233 2.614324 3.334443 2.074180 4.488509 4.721681 3.865829 3.850191 2.139459 6.201820 5.443527 0.000000 6.171688 4.437165 2.082297 6.078457 6.801950 3.871443 3.290513 3.424647 2.191929 5.371088 1.096921 5.682807 2.770274 4.365680 4.502192 0.000000 6.075068 6.162666 4.177129 6.952137 8.376381 4.503877 4.788943 3.301101 2.178462 5.802393 2.878057 7.065246 1.105855 3.597895 6.587167 2.828523 0.000000 5.089201 6.214194 4.635549 6.444254 8.223220 4.086237 4.829768 2.677098 2.172955 5.123196 3.471694 6.850336 1.102864 2.481625 6.850790 3.839292 1.783580 0.000000 6.069010 6.163284 4.179542 6.950114 8.376165 4.501815 4.789292 3.298175 2.178473 5.798664 2.881221 7.064735 1.105882 3.592796 6.588256 2.834099 1.780407 1.783491 0.000000 4.724614 3.271879 5.616692 2.478343 1.017591 4.707466 4.456805 6.109693 7.046409 3.889548 6.767499 2.042206 8.527576 6.588164 3.622711 7.686375 9.078281 8.786622 9.077503 0.000000 5.603848 2.606404 4.845635 3.274613 1.016317 4.772101 4.004499 6.157085 6.776257 4.495762 6.152466 2.118662 8.292027 6.884182 2.441712 6.905386 8.749582 8.763828 8.750705 1.762314 0.000000 C8H8N4O 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 0 168.11179999999996 AuxInfo=1/0/N:13,8,11,9,6,7,10,12,5,3,2,4,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.2,12.2,13.1/rA:21O1NN2N2NC3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s2s3s6;s6;s8;s1s4s6;s3s9;s2s4s5;s9;s8;s2;s11;s13;s13;s13;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6158748 0.5819618 0.4290256 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= 4465 NPrTT= 23302 LenC2= 4169 LenP2D= 14707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.15D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -602.874951606206 -602.133324208235 0.741627397971 -602.802545609934 -0.669221401699 -603.106448447727 -0.303902837793 -603.133840557659 -0.027392109932 -603.146261860448 -0.012421302789 -603.148755306495 -0.002493446047 -603.149296101553 -0.000540795058 -603.149440220930 -0.000144119377 -603.149452969772 -0.000012748842 -603.149454316335 -0.000001346563 -603.149434609113 0.000019707222 -603.149434526156 0.000000082957 -603.149434741468 -0.000000215312 -603.149434759237 -0.000000017769 -603.149434774023 -0.000000014786 -603.149434775228 -0.000000001205 -603.149434775285 -0.000000000057 -603.149434775291 -0.000000000006 -603.149434775 19 6.004041235660e+02 -2.896306247072e+03 9.479038701435e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 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= 10731 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= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177118. 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= 10731 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= 6.97D-15 1.52D-09 XBig12= 3.98D+02 1.36D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.51D+02 1.96D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 1.03D+00 1.43D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 5.48D-04 2.94D-03. 50 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.53D-07 3.56D-05. 12 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.40D-11 3.04D-07. 2 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.48D-15 4.19D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.784 4.742 128.759 0.015 -0.009 51.381 316.561 18.138 327.594 0.054 0.001 77.546 (Enter /mnt/data/applications/G09/g09/l716.exe) PT765.600S 2018-04-12T14:32:53.000+02:00 -18.72343 -14.06856 -14.04333 -14.01839 -13.98723 -10.04055 -9.99882 -9.99302 -9.95197 -9.93494 -9.93183 -9.92841 -9.90573 -0.95663 -0.92479 -0.89393 -0.84535 -0.81710 -0.75482 -0.72291 -0.65524 -0.61478 -0.60328 -0.58365 -0.54195 -0.52607 -0.48998 -0.47873 -0.46208 -0.43990 -0.42662 -0.41071 -0.38918 -0.36667 -0.35953 -0.35919 -0.34284 -0.34122 -0.33884 -0.28868 -0.26211 -0.23466 -0.22540 -0.22307 -0.20966 -0.18966 -0.08879 -0.05883 -0.03364 0.02339 0.02658 0.06285 0.08336 0.09174 0.09952 0.11236 0.12509 0.14545 0.15124 0.16150 0.17012 0.17050 0.18715 0.19691 0.20984 0.21794 0.22427 0.23268 0.24415 0.26356 0.27590 0.27621 0.29100 0.29577 0.29655 0.31319 0.31817 0.32253 0.35862 0.36754 0.37298 0.38142 0.38477 0.38901 0.39911 0.41396 0.42292 0.43494 0.43759 0.44955 0.48053 0.49652 0.50339 0.52745 0.53721 0.54279 0.58989 0.59198 0.62639 0.63388 0.65562 0.66574 0.67628 0.68520 0.72553 0.75251 0.76900 0.79679 0.80875 0.82028 0.84688 0.86470 0.87695 0.90118 0.92769 0.93934 0.96924 0.99481 1.02290 1.03106 1.05687 1.06813 1.10488 1.13269 1.15170 1.20585 1.26507 1.30739 1.34101 1.40335 1.42888 1.49973 1.72861 22.28705 22.40892 22.47443 22.56602 22.59487 22.61405 22.65601 22.74341 31.41997 31.46621 31.53385 31.54198 41.58213 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 N N N N C C C C C C C C H H H H H H H H -0.241337 -0.402686 -0.038029 -0.047771 -0.616936 0.110991 0.080575 -0.411414 0.452214 -0.016937 -0.460910 0.150353 -0.800021 0.287702 0.323445 0.251456 0.234602 0.236224 0.234789 0.358133 0.315557 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N C C C C C C C C -0.241337 -0.079240 -0.038029 -0.047771 0.056753 0.110991 0.080575 -0.123712 0.452214 -0.016937 -0.209454 0.150353 -0.094407 0.00000 -2.05065204e-02 -2.39468076e+00 -1.83260366e-03 1.78783709e+02 4.74235323e+00 1.28758850e+02 1.45890560e-02 -8.56554285e-03 5.13806946e+01 -73.7204 0.0006 0.0007 0.0008 1.6975 8.4381 8.7634 64.7915 148.1855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -73.7113 64.7694 148.1811 167.4365 196.6646 208.6220 295.0331 321.8334 349.6504 360.6782 412.5516 430.8041 483.0114 532.4007 544.2335 546.5617 594.7497 620.8419 632.8517 695.6530 697.7784 711.2894 802.5864 832.1786 909.4850 918.5730 969.4177 981.3447 993.2701 1021.8593 1054.0229 1114.6396 1179.7370 1209.4923 1273.5134 1286.7518 1339.1761 1363.6905 1382.4815 1403.5715 1454.5192 1462.9885 1470.8826 1483.3032 1559.3245 1577.6459 1590.8668 1612.6381 1635.8321 2981.9872 3060.9086 3092.3844 3125.7899 3150.5102 3526.6244 3550.9497 3703.5916 1.0330 4.5771 5.6437 4.3695 5.7947 3.9346 1.1262 3.6304 4.1578 4.7095 5.4731 4.5374 7.1206 1.7209 1.4934 6.9997 6.5333 1.2500 6.1156 7.0337 8.7261 7.2453 6.8203 5.5302 1.3845 4.8349 1.3831 3.3414 1.4487 2.2420 1.5527 2.5072 2.7780 3.1748 2.2020 2.0543 5.8539 2.4141 3.4675 1.2296 3.3275 3.2449 1.0447 1.3832 5.2763 3.6596 2.3667 7.2390 2.3353 1.0376 1.0979 1.0987 1.0920 1.0928 1.0773 1.0457 1.1053 0.0033 0.0113 0.0730 0.0722 0.1320 0.1009 0.0578 0.2216 0.2995 0.3610 0.5488 0.4962 0.9788 0.2874 0.2606 1.2320 1.3616 0.2839 1.4431 2.0055 2.5033 2.1597 2.5884 2.2564 0.6747 2.4036 0.7658 1.8959 0.8421 1.3793 1.0163 1.8353 2.2780 2.7363 2.1041 2.0041 6.1854 2.6450 3.9047 1.4272 4.1477 4.0920 1.3316 1.7931 7.5588 5.3667 3.5291 11.0918 3.6818 5.4361 6.0605 6.1902 6.2862 6.3910 7.8942 7.7687 8.9329 0.3856 7.2146 0.1544 2.0072 4.8167 9.9838 62.3947 1.4164 2.8626 4.1892 1.0357 0.0080 3.4423 246.9902 60.2614 2.5272 1.9930 77.5128 3.6294 1.8962 11.1903 0.4890 19.7933 0.5364 14.4523 7.8420 0.9961 2.0653 33.7006 13.4346 13.3926 11.4272 5.0056 20.9281 4.5818 56.2165 30.4794 10.0144 75.3908 14.6407 326.4875 4.5397 14.6175 24.6750 262.7446 234.4228 124.3517 258.7215 453.8072 29.6580 18.4491 13.1516 21.3274 4.4773 41.4161 130.4989 46.2028 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 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