Gaussian 09 GINC-KIMIK2066 CBGUSER 000145834 EM64L-G09RevD.01 20-Jul-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 192.0852999999999 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4610.inp" -scrdir="/scratch/" chk=000145834.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145834 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 13 13 13 14 14 14 8 11 12 13 12 6 6 9 11 21 22 10 12 10 11 15 14 16 17 18 19 20 1.3589 1.3587 1.3829 1.4322 1.2505 1.2615 1.2615 1.4062 1.3503 1.0148 1.015 1.3755 1.423 1.4153 1.3756 1.0815 1.5138 1.0954 1.0954 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 4 4 5 11 11 21 1 1 10 6 6 10 8 8 9 1 1 7 2 2 3 2 2 2 14 14 16 13 13 13 18 18 19 1 2 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 14 14 14 14 14 14 11 13 5 9 9 21 22 22 10 12 12 10 11 11 9 15 15 7 9 9 3 8 8 14 16 17 16 17 17 18 19 20 19 20 20 106.6237 117.521 120.9355 119.5297 119.5347 121.6765 122.3471 115.9764 110.5712 117.9496 131.4793 128.0793 125.7913 106.1293 106.1156 126.306 127.5784 117.1336 110.5602 132.3062 121.0338 112.4194 126.5467 109.0144 109.3438 109.3413 109.8445 109.8473 109.4333 110.9539 110.5972 110.5965 108.859 108.857 106.8637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 8 8 13 13 12 12 12 4 4 5 5 21 21 22 22 1 1 12 12 1 1 10 10 6 6 11 11 6 6 10 10 2 2 2 16 16 16 17 17 17 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 8 8 11 11 12 12 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 14 10 12 7 9 3 8 14 16 17 10 11 10 11 1 9 1 9 9 15 9 15 2 3 2 3 8 15 8 15 1 7 1 7 18 19 20 18 19 20 18 19 20 0.0094 -179.9723 179.9937 -0.004 -0.0011 -179.9632 179.9997 -59.8997 59.8972 -0.0053 179.9515 179.9802 -0.0629 0.0033 -179.9997 -179.9991 -0.0021 -0.0109 179.9942 179.9674 -0.0275 179.936 -0.0235 -0.0411 179.9994 179.9716 -0.0335 0.0081 -179.9971 -179.9673 0.0356 -0.0026 -179.9998 179.9986 -59.0917 59.0922 60.2074 -178.8829 -60.699 -60.2115 60.6981 178.882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 132 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= 4497 LenP2D= 15349. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.35D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.01266 0.01610 0.01784 0.01835 0.01918 0.01939 0.02054 0.02159 0.02232 0.02319 0.02344 0.02349 0.02359 0.05117 0.05493 0.05634 0.05825 0.10040 0.10879 0.12940 0.13550 0.15384 0.16000 0.16005 0.16037 0.16079 0.17863 0.22000 0.23825 0.24197 0.25000 0.25000 0.25001 0.25027 0.25816 0.27204 0.31038 0.33716 0.34069 0.34193 0.34241 0.34483 0.34556 0.35830 0.36692 0.39560 0.42250 0.44621 0.44904 0.45249 0.46179 0.48724 0.48977 0.49666 0.54634 0.57554 0.74869 0.76649 0.85648 RFO step: Lambda=-4.66936535D-06. 1 2 3 0.00142876 0.00000144 0.00000000 0.00000534 0.00000525 0.00000525 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 2.73103 2.61172 2.64598 2.82694 2.37083 2.44046 2.49094 2.68128 2.54941 1.92403 1.94117 2.61273 2.76606 2.71307 2.67915 2.05269 2.88031 2.08796 2.08796 2.08809 2.08444 2.08445 1.85844 2.01651 2.15737 2.08278 2.04303 2.11922 2.01512 2.14884 1.91334 2.02712 2.34273 2.24256 2.16367 1.87695 1.86596 2.20378 2.21345 2.09269 1.91009 2.28041 2.17146 1.90983 2.20189 1.86192 1.88914 1.88913 1.96586 1.96586 1.88907 1.91428 1.93714 1.93715 1.89059 1.89060 1.89283 0.00004 3.14159 3.14157 0.00000 0.00027 3.14130 3.14157 -1.02190 1.02185 -0.00047 3.14111 -3.14110 0.00049 0.00003 3.14159 -3.14159 -0.00003 -0.00006 3.14159 3.14159 0.00004 -3.14132 -0.00030 0.00022 3.14124 -3.14154 0.00000 0.00006 -3.14159 3.14156 0.00000 -0.00004 3.14159 -3.14158 -1.05315 1.05316 1.07135 -3.12340 -1.01709 -1.07134 1.01710 3.12341 0.00075 -0.00020 0.00011 0.00021 0.00050 0.00042 0.00072 0.00031 -0.00007 0.00008 -0.00020 0.00033 0.00031 0.00035 0.00050 0.00005 0.00019 0.00013 0.00013 0.00012 0.00016 0.00016 0.00007 -0.00012 0.00031 0.00012 -0.00043 0.00008 -0.00011 0.00003 -0.00009 -0.00005 0.00014 0.00005 -0.00009 0.00005 -0.00006 0.00004 0.00002 0.00023 0.00003 -0.00025 0.00021 -0.00017 -0.00004 -0.00014 0.00004 0.00004 0.00007 0.00007 -0.00007 -0.00007 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00005 0.00005 -0.00005 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00169 0.00092 0.00033 0.00148 -0.00019 0.00068 0.00111 0.00023 -0.00009 -0.00004 0.00033 -0.00021 0.00096 0.00001 0.00055 0.00005 -0.00004 0.00015 0.00015 0.00027 0.00000 0.00000 -0.00025 -0.00058 -0.00005 -0.00001 -0.00003 -0.00022 -0.00192 0.00214 -0.00010 -0.00040 0.00049 0.00043 -0.00079 0.00036 0.00026 -0.00001 -0.00026 0.00047 -0.00027 -0.00019 0.00046 -0.00059 0.00012 -0.00030 -0.00039 -0.00038 0.00066 0.00066 -0.00034 -0.00021 -0.00011 -0.00011 -0.00014 -0.00014 0.00073 -0.00002 -0.00002 0.00001 -0.00001 -0.00015 0.00014 0.00000 0.00041 -0.00041 0.00037 0.00041 -0.00038 -0.00034 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 -0.00015 0.00015 -0.00015 0.00015 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00039 0.00038 0.00028 -0.00010 0.00067 -0.00028 -0.00067 0.00010 0.00086 -0.00123 0.00000 0.00022 0.00048 -0.00024 0.00049 -0.00005 -0.00010 0.00015 -0.00032 0.00051 -0.00018 0.00049 0.00052 0.00011 0.00031 0.00010 0.00010 0.00008 0.00032 0.00032 0.00008 -0.00033 0.00046 0.00072 -0.00118 0.00068 0.00015 -0.00083 -0.00024 -0.00052 0.00076 -0.00026 0.00060 -0.00034 -0.00003 0.00000 0.00002 0.00066 0.00054 -0.00119 0.00042 -0.00026 -0.00015 -0.00051 0.00002 0.00003 0.00010 0.00010 0.00024 -0.00015 0.00024 0.00023 0.00005 0.00005 -0.00044 -0.00005 -0.00001 0.00002 0.00001 -0.00047 0.00052 0.00001 -0.00015 0.00016 0.00007 0.00007 -0.00007 -0.00006 -0.00002 -0.00001 0.00001 0.00003 0.00007 0.00001 0.00002 -0.00003 -0.00054 0.00047 -0.00049 0.00052 -0.00006 0.00000 -0.00006 -0.00001 0.00003 0.00001 0.00003 0.00002 -0.00001 0.00011 -0.00013 0.00023 0.00036 0.00012 -0.00024 -0.00012 -0.00036 0.00255 -0.00031 0.00033 0.00170 0.00028 0.00045 0.00159 0.00018 -0.00019 0.00011 0.00001 0.00030 0.00079 0.00050 0.00107 0.00016 0.00028 0.00025 0.00025 0.00035 0.00033 0.00032 -0.00017 -0.00091 0.00044 0.00074 -0.00118 0.00047 -0.00178 0.00131 -0.00034 -0.00091 0.00125 0.00017 -0.00019 0.00002 0.00023 0.00000 -0.00023 0.00112 0.00026 -0.00138 0.00088 -0.00085 -0.00003 -0.00081 -0.00037 -0.00035 0.00077 0.00076 -0.00010 -0.00036 0.00013 0.00012 -0.00009 -0.00009 0.00029 -0.00007 -0.00003 0.00003 0.00000 -0.00062 0.00066 0.00001 0.00026 -0.00024 0.00044 0.00048 -0.00044 -0.00041 -0.00003 0.00001 0.00000 0.00004 0.00011 0.00002 0.00006 -0.00003 -0.00069 0.00062 -0.00064 0.00067 -0.00007 0.00001 -0.00011 -0.00002 0.00004 0.00000 0.00006 0.00003 -0.00002 -0.00028 0.00025 0.00052 0.00025 0.00079 -0.00052 -0.00079 -0.00025 2.73358 2.61141 2.64631 2.82864 2.37112 2.44091 2.49253 2.68146 2.54922 1.92414 1.94117 2.61303 2.76684 2.71357 2.68022 2.05286 2.88059 2.08821 2.08821 2.08844 2.08477 2.08477 1.85826 2.01561 2.15781 2.08352 2.04185 2.11969 2.01334 2.15015 1.91300 2.02620 2.34398 2.24273 2.16348 1.87697 1.86619 2.20378 2.21321 2.09381 1.91035 2.27902 2.17234 1.90899 2.20186 1.86111 1.88877 1.88878 1.96663 1.96662 1.88898 1.91392 1.93727 1.93727 1.89051 1.89051 1.89312 -0.00003 3.14156 -3.14159 0.00000 -0.00034 -3.14122 3.14158 -1.02164 1.02161 -0.00003 3.14159 -3.14154 0.00008 0.00000 -3.14159 -3.14159 0.00001 0.00005 -3.14158 -3.14154 0.00002 3.14118 0.00032 -0.00042 -3.14128 3.14157 0.00001 -0.00005 3.14158 -3.14159 0.00000 0.00003 -3.14157 3.14159 -1.05343 1.05342 1.07186 -3.12315 -1.01630 -1.07186 1.01631 3.12315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000746 0.000177 0.006348 0.001429 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.980356e-06 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 1 2 2 3 4 5 6 7 7 7 8 8 9 9 10 13 13 13 14 14 14 8 11 12 13 12 6 6 9 11 21 22 10 12 10 11 15 14 16 17 18 19 20 1.4452 1.3821 1.4002 1.496 1.2546 1.2914 1.3181 1.4189 1.3491 1.0182 1.0272 1.3826 1.4637 1.4357 1.4177 1.0862 1.5242 1.1049 1.1049 1.105 1.103 1.103 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002 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 8 12 4 4 5 11 11 21 1 1 10 6 6 10 8 8 9 1 1 7 2 2 3 2 2 2 14 14 16 13 13 13 18 18 19 1 2 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 14 14 14 14 14 14 11 13 5 9 9 21 22 22 10 12 12 10 11 11 9 15 15 7 9 9 3 8 8 14 16 17 16 17 17 18 19 20 19 20 20 106.4805 115.5378 123.6082 119.3347 117.057 121.4226 115.4577 123.1197 109.6263 116.1453 134.2284 128.4893 123.9693 107.5415 106.9116 126.2673 126.8211 119.9022 109.4401 130.6577 124.4156 109.4255 126.1589 106.6802 108.2395 108.239 112.6354 112.6355 108.236 109.6801 110.9901 110.9903 108.3231 108.3231 108.4512 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 8 8 13 13 12 12 12 4 4 5 5 21 21 22 22 1 1 12 12 1 1 10 10 6 6 11 11 6 6 10 10 2 2 2 16 16 16 17 17 1 1 1 1 2 2 2 2 2 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 8 8 11 11 12 12 13 13 13 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 10 10 10 10 11 11 11 11 14 14 14 14 14 14 14 14 10 12 7 9 3 8 14 16 17 10 11 10 11 1 9 1 9 9 15 9 15 2 3 2 3 8 15 8 15 1 7 1 7 18 19 20 18 19 20 18 19 0.002 179.9997 -180.0015 0.0001 0.0157 -180.0165 179.9986 -58.5503 58.5477 -0.0271 179.9725 -179.9718 0.0278 0.0018 -180.0002 -179.9996 -0.0016 -0.0033 -180.0004 -180.0003 0.0025 180.0158 -0.0171 0.0127 -180.0202 180.003 0.0001 0.0033 180.0004 -180.0018 0.0001 -0.0021 -180.0002 180.0005 -60.341 60.3418 61.3836 -178.9579 -58.2751 -61.3832 58.2753 -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 0 192.0852999999999 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.583065 0.000000 2.811370 2.293285 0.000000 4.540355 5.560599 6.578458 0.000000 4.157353 6.511748 6.798485 2.195286 0.000000 3.602487 5.402822 5.980427 1.261548 1.261541 0.000000 2.311490 5.774102 5.073443 4.360901 2.883998 3.110119 0.000000 1.358874 2.332028 2.389130 4.206055 4.508229 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13226 0.85934 0.95615 0.86633 1.00915 1.21224 1.25151 0.14287 0.31974 0.43626 1.13228 0.85940 0.94375 0.87672 1.02721 1.16171 1.26988 0.18486 0.33793 0.46404 1.13253 0.85916 0.97580 0.85991 1.25496 1.10413 1.01831 0.38983 0.26879 0.37982 1.13269 0.85888 0.98619 0.92454 1.37026 0.89006 1.05393 0.44363 0.17916 0.36816 1.13264 0.85894 0.97946 0.92610 0.97188 1.28231 1.07568 0.23172 0.40711 0.38752 1.15950 0.83057 0.89419 0.58296 0.99337 0.98311 0.99665 0.13096 0.07387 0.30107 1.15899 0.83137 0.81853 0.73996 0.99786 0.98562 1.18992 0.19942 0.19504 0.50558 1.17420 0.81398 0.76756 0.32024 0.89323 0.80885 0.92012 -0.09659 -0.04920 0.22735 1.17406 0.81415 0.75304 0.25995 0.87060 0.87130 0.95425 -0.07778 -0.03818 0.24504 1.17430 0.81404 0.75318 0.56602 0.89205 0.98003 0.77420 0.08758 0.16533 0.20093 1.17434 0.81403 0.78452 0.15671 0.77849 0.93108 0.84534 0.02397 0.08556 0.14917 1.17447 0.81394 0.79998 0.17776 0.90864 0.82260 0.77454 0.07087 0.10013 0.16676 1.17433 0.81425 0.75083 0.56788 0.68189 0.94759 0.98757 0.01466 0.07676 0.19881 1.17418 0.81434 0.72701 0.67231 0.92314 0.87506 0.93976 0.19745 0.12930 0.22928 0.50387 0.17646 0.51759 0.25585 0.51760 0.25584 0.51152 0.27110 0.51253 0.25727 0.51250 0.25733 0.48633 0.16593 0.47579 0.14306 -1.1803 2.3804 -0.0032 2.6570 -78.2102 -83.6972 -79.0982 26.1588 0.0020 -0.0047 2.1250 -3.3620 1.2370 26.1588 0.0020 -0.0047 -68.9975 36.2889 0.0152 31.8254 38.1363 -0.0271 6.3292 0.3847 -0.0314 -0.0031 -3489.2925 -892.2694 -85.2048 228.4502 0.0539 110.7095 -0.0405 -0.0314 0.0077 -764.3500 -607.3337 -166.3680 -0.0523 -0.0819 -31.6963 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.0852999999999 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665854 0.000000 2.855002 2.349518 0.000000 4.615987 5.648187 6.677480 0.000000 4.162800 6.607558 6.855254 2.299961 0.000000 3.644452 5.478784 6.052897 1.291437 1.318150 0.000000 2.364138 5.887366 5.179098 4.377011 2.777450 3.093322 0.000000 1.445197 2.338013 2.425605 4.261491 4.563098 3.650337 3.550197 0.000000 2.285687 4.284998 4.642980 2.340175 2.334998 1.418872 2.514438 2.264432 0.000000 2.311372 2.912529 3.748758 2.945094 3.709298 2.571000 3.629508 1.382596 1.435697 0.000000 1.382061 4.596356 4.203574 3.658451 2.810632 2.504228 1.349090 2.265378 1.417746 2.301779 0.000000 2.468886 1.400191 1.254591 5.566679 6.026626 5.080730 4.807798 1.463735 3.718555 2.622463 3.623156 0.000000 4.913714 1.495951 2.772121 7.103365 8.099519 6.974121 7.227320 3.723524 5.772133 4.408457 5.984296 2.450389 0.000000 6.087378 2.422802 4.260961 7.387474 8.749634 7.519649 8.295125 4.746842 6.499479 5.066820 6.984969 3.722088 1.524197 0.000000 3.362638 2.813911 4.288319 2.868213 4.261805 2.979526 4.654720 2.206424 2.260625 1.086238 3.354798 3.051061 4.242039 4.574096 0.000000 5.079878 2.119751 2.711084 7.621715 8.474921 7.407624 7.406768 4.041130 6.158015 4.866391 6.229217 2.700725 1.104903 2.200064 4.815171 0.000000 5.080134 2.119744 2.711230 7.622070 8.475362 7.407900 7.407113 4.041286 6.158280 4.866578 6.229523 2.700698 1.104902 2.200064 4.815287 1.790441 0.000000 7.016321 3.395103 4.902048 8.491071 9.839167 8.617789 9.279683 5.732493 7.572569 6.144855 7.990877 4.581371 2.162983 1.104970 5.678258 2.548675 2.548673 0.000000 6.219415 2.677670 4.684045 7.088638 8.572284 7.318282 8.325260 4.842752 6.397227 4.981106 7.001725 4.003419 2.178151 1.103039 4.379722 3.114096 2.548133 1.789969 0.000000 6.219210 2.677680 4.683964 7.088260 8.571853 7.318007 8.324957 4.842626 6.396976 4.980927 7.001457 4.003442 2.178154 1.103041 4.379598 2.548135 3.114099 1.789971 1.789848 0.000000 2.589900 6.254377 5.157973 5.385880 3.755543 4.106706 1.018153 3.974617 3.411861 4.349032 2.070966 5.033657 7.484005 8.676666 5.417634 7.575769 7.576120 9.602144 8.774819 8.774519 0.000000 3.265965 6.598526 6.117042 4.059650 2.067946 2.786738 1.027221 4.277897 2.718386 4.056126 2.016580 5.632750 7.999846 8.965437 4.976552 8.226705 8.227066 9.988427 8.932258 8.931930 1.798533 0.000000 1.3647146 0.3351769 0.2700169 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 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= 4472 LenP2D= 15196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.53D-03 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 -755.777944513463 -755.136290487581 0.641654025882 -753.631338491091 1.504951996490 -755.923455885050 -2.292117393960 -756.063387392511 -0.139931507461 -756.033953279408 0.029434113103 -756.136994653769 -0.103041374361 -756.169428989129 -0.032434335360 -756.170327870791 -0.000898881662 -756.170567220291 -0.000239349500 -756.170588757749 -0.000021537458 -756.170594436377 -0.000005678629 -756.170598551666 -0.000004115288 -756.170603906554 -0.000005354888 -756.170612547550 -0.000008640996 -756.170613633264 -0.000001085715 -756.170641855255 -0.000028221991 -756.170641995463 -0.000000140208 -756.170641955930 0.000000039534 -756.170642027958 -0.000000072029 -756.170642052676 -0.000000024718 -756.170642055565 -0.000000002889 -756.170642055712 -0.000000000147 -756.170642055751 -0.000000000039 -756.170642055771 -0.000000000020 -756.170642056 25 7.539719837050e+02 -3.545409517612e+03 1.148622087217e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. -4.64376387e-01 9.36527897e-01 -1.27022050e-03 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 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.013361538 0.042110728 -0.000022579 0.028241090 -0.022074125 0.000027650 -0.000346184 0.016530477 0.000026736 -0.016558515 -0.041684820 0.000054402 0.045908345 0.037592964 -0.000048009 -0.016177362 -0.005275831 -0.000026640 0.008157401 0.011370967 -0.000002981 -0.018826120 -0.041126832 0.000038828 -0.001750873 -0.017705490 0.000046106 -0.011170058 -0.016230171 0.000002859 0.031973849 0.035420111 -0.000033768 -0.028409526 0.008229243 -0.000058401 -0.025451019 0.001973042 0.000012673 0.007875458 -0.007066769 0.000044002 -0.000712136 -0.002669849 -0.000002043 -0.002068742 0.007429221 0.003415488 -0.002070731 0.007438845 -0.003429318 -0.006241099 0.001499765 -0.000003666 0.000097583 -0.003081212 -0.005867179 0.000074796 -0.003055710 0.005821121 -0.007374678 0.002743634 0.000005296 0.001466983 -0.012368189 -0.000000575 0.045908345 0.015901942 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -756.188936958286 -756.189030656831 -0.000093698545 -756.188981092487 0.000049564344 -756.189057135188 -0.000076042700 -756.189060408275 -0.000003273087 -756.189075698779 -0.000015290505 -756.189069743170 0.000005955609 -756.189075834026 -0.000006090857 -756.189076072067 -0.000000238040 -756.189076106912 -0.000000034845 -756.189076125236 -0.000000018324 -756.189076125279 -0.000000000042 -756.189076125328 -0.000000000049 -756.189076125338 -0.000000000011 -756.189076125 14 7.529976721765e+02 -3.515240985828e+03 1.134302456314e+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= 402653184 MDV= 327571330 LenX= 327571330 LenY= 327546553 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. (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 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 -18.871329 -18.814211 -18.797900 -18.796347 -18.770182 -14.213874 -14.071035 -10.060964 -10.046390 -9.998297 -9.984467 -9.965423 -9.955660 -9.902533 -1.104202 -1.070122 -1.014759 -0.948218 -0.939887 -0.898798 -0.805204 -0.744487 -0.707977 -0.679270 -0.621783 -0.595415 -0.565284 -0.532548 -0.519186 -0.501447 -0.477796 -0.476452 -0.464261 -0.448740 -0.448670 -0.436672 -0.412039 -0.403026 -0.386384 -0.371533 -0.362843 -0.357901 -0.334873 -0.320978 -0.313821 -0.293722 -0.264695 -0.264372 -0.259669 -0.241846 -0.239883 -0.220467 -0.131642 -0.096230 -0.004905 0.012821 0.032149 0.032545 0.049662 0.079296 0.083854 0.096766 0.101151 0.105654 0.124176 0.137439 0.153260 0.156242 0.165895 0.181968 0.188818 0.193892 0.204194 0.215364 0.227536 0.231601 0.239204 0.255583 0.255848 0.264114 0.275865 0.284915 0.292678 0.304206 0.315282 0.326157 0.336836 0.349529 0.364171 0.375411 0.391310 0.398414 0.414684 0.429295 0.436041 0.474755 0.491741 0.507832 0.511255 0.514497 0.529546 0.551850 0.576215 0.588739 0.637961 0.646158 0.674274 0.681016 0.717032 0.721496 0.726814 0.753964 0.768739 0.789693 0.802825 0.822979 0.827939 0.855934 0.868499 0.878634 0.889550 0.947462 0.960897 0.973923 0.989939 1.019942 1.027818 1.057054 1.072711 1.074904 1.089193 1.120695 1.221968 1.255985 1.290959 1.357266 1.423397 1.552359 1.658826 1.682632 1.731301 1.747603 22.243131 22.407590 22.480069 22.535781 22.580391 22.612941 22.696013 31.342435 31.441352 41.451976 41.468071 41.501855 41.536959 41.554667 29.115602 29.115889 29.117077 29.117583 29.117178 22.047110 22.045159 15.956209 15.956493 15.954924 15.952905 15.959797 15.953694 15.956519 2.460861 2.453359 2.489391 2.768750 2.804513 2.073114 1.934600 1.869223 1.682826 2.082926 1.758969 1.629554 1.636642 1.645018 2.018808 2.029689 1.520513 1.893834 2.024018 1.395315 2.191383 1.417862 2.229559 1.939065 1.390411 2.062568 1.862386 1.252943 1.359167 1.600956 2.057114 1.677549 2.408349 2.297821 2.408301 2.526249 2.504765 1.774327 2.568273 2.114362 2.313459 2.567306 1.637455 2.051492 2.317969 1.370848 2.748482 2.503356 1.351395 2.102924 1.647847 1.931223 1.724050 1.126796 1.686382 1.175269 1.625660 2.017628 1.605722 2.970298 1.142702 2.015030 1.965311 1.587115 1.129143 1.451683 1.537528 1.389673 1.665105 1.302262 2.331837 1.357769 2.228954 1.725750 2.089263 1.923046 1.495808 3.221442 1.669025 2.387841 2.801762 2.795167 2.243326 2.718860 1.814853 2.522261 2.386398 2.084715 2.485045 2.637573 2.669218 2.733022 2.230937 2.664390 2.619246 2.419664 2.374611 2.509262 2.675115 2.591705 2.764874 2.500885 2.718330 2.978668 2.703132 2.759338 2.833794 3.022623 2.784018 2.742986 2.950903 2.768265 2.840703 2.458530 2.647142 2.604680 3.068700 2.528866 3.106478 2.677249 2.874192 3.953747 3.641915 4.865854 5.071182 5.349576 5.369860 5.390546 57.408233 57.411307 57.405484 57.404230 57.386549 57.382924 57.389114 80.066586 80.071137 105.851971 105.843980 105.848973 105.841116 105.838760 7.529976721765D+02 PT845.700S 2017-07-20T00:36:42.000+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 O N N C C C C C C C H H H H H H H H -0.185856 -0.257788 -0.243228 -0.207502 -0.253369 0.053748 -0.622310 0.220256 0.173573 -0.407660 0.256793 0.190307 -0.214586 -0.681824 0.319672 0.226566 0.226568 0.217384 0.230201 0.230174 0.347734 0.381149 0.00000 -14.21387 -14.07103 -10.06096 -10.04639 -9.99830 -9.98447 -9.96542 -9.95566 -9.90253 -1.10420 -1.07012 -1.01476 -0.94822 -0.93989 -0.89880 -0.80520 -0.74449 -0.70798 -0.67927 -0.62178 -0.59541 -0.56528 -0.53255 -0.51919 -0.50145 -0.47780 -0.47645 -0.46426 -0.44874 -0.44867 -0.43667 -0.41204 -0.40303 -0.38638 -0.37153 -0.36284 -0.35790 -0.33487 -0.32098 -0.31382 -0.29372 -0.26470 -0.26437 -0.25967 -0.24185 -0.23988 -0.22047 -0.13164 -0.09623 -0.00491 0.01282 0.03215 0.03254 0.04966 0.07930 0.08385 0.09677 0.10115 0.10565 0.12418 0.13744 0.15326 0.15624 0.16589 0.18197 0.18882 0.19389 0.20419 0.21536 0.22754 0.23160 0.23920 0.25558 0.25585 0.26411 0.27587 0.28491 0.29268 0.30421 0.31528 0.32616 0.33684 0.34953 0.36417 0.37541 0.39131 0.39841 0.41468 0.42929 0.43604 0.47475 0.49174 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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|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 -18.87133 -18.81421 -18.79790 -18.79635 -18.77018 -14.21387 -14.07103 -10.06096 -10.04639 -9.99830 -9.98447 -9.96542 -9.95566 -9.90253 -1.10420 -1.07012 -1.01476 -0.94822 -0.93989 -0.89880 -0.80520 -0.74449 -0.70798 -0.67927 -0.62178 -0.59541 -0.56528 -0.53255 -0.51919 -0.50145 -0.47780 -0.47645 -0.46426 -0.44874 -0.44867 -0.43667 -0.41204 -0.40303 -0.38638 -0.37153 -0.36284 -0.35790 -0.33487 -0.32098 -0.31382 -0.29372 -0.26470 -0.26437 -0.25967 -0.24185 -0.23988 -0.22047 -0.13164 -0.09623 -0.00491 0.01282 0.03215 0.03254 0.04966 0.07930 0.08385 0.09677 0.10115 0.10565 0.12418 0.13744 0.15326 0.15624 0.16589 0.18197 0.18882 0.19389 0.20419 0.21536 0.22754 0.23160 0.23920 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-0.02235 -0.00550 -0.00828 -0.01750 -0.02021 -0.00384 0.03473 0.01624 -0.03113 0.02361 0.00326 -0.00326 0.01105 -0.00509 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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0.17260 0.34489 0.44980 1.13241 0.85928 0.95120 0.89976 1.01262 1.13444 1.26494 0.21849 0.33352 0.47155 1.13255 0.85913 0.97849 0.85984 1.25941 1.08811 1.02075 0.39551 0.26028 0.38015 1.13277 0.85882 0.99127 0.93221 1.35994 0.86717 1.05771 0.45016 0.18569 0.37637 1.13274 0.85890 0.98280 0.94148 0.97381 1.22880 1.08977 0.26507 0.39883 0.41271 1.15961 0.83054 0.88938 0.63699 0.97732 0.96384 0.98440 0.13664 0.06369 0.30979 1.15904 0.83132 0.82164 0.75135 0.99580 0.99146 1.17237 0.20347 0.19544 0.49365 1.17438 0.81399 0.76707 0.38849 0.86534 0.77277 0.90859 -0.09852 -0.05458 0.23790 1.17415 0.81420 0.75257 0.30280 0.85456 0.85192 0.94628 -0.08104 -0.04260 0.25365 1.17434 0.81407 0.75413 0.56607 0.88606 0.97422 0.76810 0.07725 0.15213 0.20352 1.17442 0.81406 0.78505 0.18605 0.77896 0.91951 0.82115 0.00652 0.08477 0.15633 1.17454 0.81397 0.79889 0.21625 0.89116 0.82228 0.76280 0.06497 0.08842 0.16987 1.17445 0.81421 0.75159 0.59906 0.65168 0.94060 0.98018 0.02775 0.07900 0.19788 1.17421 0.81437 0.72615 0.68289 0.91846 0.86627 0.93749 0.19710 0.12506 0.22974 0.50144 0.18323 0.51289 0.25517 0.51289 0.25517 0.50705 0.27806 0.50862 0.25931 0.50862 0.25931 0.48283 0.16721 0.46366 0.14714 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 O N N C C C C C C C H H H H H H H H -0.230329 -0.278198 -0.234216 -0.212096 -0.284907 0.047792 -0.615533 0.224585 0.173515 -0.369896 0.273186 0.196851 -0.216399 -0.671726 0.315327 0.231940 0.231935 0.214884 0.232063 0.232064 0.349960 0.389201 0.00000 -7.73625757e-01 8.40146598e-01 -4.67726821e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9664 2.1354 -0.0012 2.9029 -77.3410 -83.4261 -79.6769 26.1975 -0.0039 0.0038 2.8070 -3.2781 0.4711 26.1975 -0.0039 0.0038 -91.2354 30.8777 0.0860 30.2864 35.9077 0.0058 4.6976 -0.6449 0.0321 0.0038 -3602.1041 -902.2456 -86.3723 220.0219 -0.2351 101.8315 0.0401 -0.1961 0.0152 -784.2688 -630.4281 -168.9252 0.0452 -0.0778 -35.2366 0 -756.1890761 7.09E-9 2.399E-4 2.0869165,-2.4371573,0.3502409,19.4772291,-0.0029247,0.0028108 C01 [X(C7H8N2O5)] -0.7736258 0.8401466 -0.0004677 @ 0.000629587 0.000402974 -0.000001574 0.000311665 -0.000308847 -0.000019023 -0.000117795 0.000495294 -0.000026141 -0.000118345 -0.000409619 -0.000043642 0.000497923 0.000596059 -0.000045182 -0.000214376 -0.000503233 0.000125881 0.000224502 -0.000237823 -0.000000015 -0.000416217 -0.000499199 -0.000011015 0.000199113 -0.000076405 -0.000025877 -0.000093862 -0.000315752 -0.000013445 -0.000211549 0.000799151 -0.000010017 -0.000276645 -0.000130347 0.000068032 -0.000147833 0.000095039 -0.000001803 0.000097511 -0.000090366 0.000000194 -0.000009748 -0.000055402 0.000000345 -0.000043885 0.000129601 0.000070419 -0.000046276 0.000129233 -0.000070238 -0.000125133 0.000045574 0.000000260 0.000028474 -0.000080711 -0.000132397 0.000028338 -0.000079957 0.000131670 0.000015226 0.000082591 -0.000000074 -0.000210676 0.000012145 0.000003643 192.0852999999999 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000145834 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 192.0852999999999 0 1 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3280.inp" -scrdir="/scratch/" chk=000145834-Freq.chk nprocshared=4 mem=3GB #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 000145834 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 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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| 0.000805 0.000237 0.013003 0.004522 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.089132e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 871.7517660332 156 368 156 52 52 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 0 192.0852999999999 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665854 0.000000 2.855002 2.349518 0.000000 4.615987 5.648187 6.677480 0.000000 4.162800 6.607558 6.855253 2.299961 0.000000 3.644452 5.478783 6.052897 1.291438 1.318150 0.000000 2.364137 5.887366 5.179098 4.377012 2.777451 3.093323 0.000000 1.445198 2.338013 2.425604 4.261491 4.563099 3.650337 3.550197 0.000000 2.285687 4.284998 4.642979 2.340176 2.334999 1.418872 2.514438 2.264432 0.000000 2.311372 2.912530 3.748758 2.945094 3.709298 2.570999 3.629508 1.382597 1.435697 0.000000 1.382061 4.596357 4.203574 3.658452 2.810632 2.504228 1.349090 2.265379 1.417746 2.301779 0.000000 2.468886 1.400190 1.254591 5.566679 6.026625 5.080730 4.807798 1.463734 3.718554 2.622463 3.623156 0.000000 4.913715 1.495951 2.772121 7.103365 8.099519 6.974121 7.227320 3.723524 5.772133 4.408457 5.984297 2.450389 0.000000 6.087379 2.422803 4.260960 7.387474 8.749634 7.519649 8.295125 4.746842 6.499479 5.066821 6.984970 3.722088 1.524197 0.000000 3.362639 2.813911 4.288318 2.868213 4.261805 2.979525 4.654720 2.206424 2.260625 1.086238 3.354798 3.051061 4.242039 4.574096 0.000000 5.079878 2.119751 2.711083 7.621714 8.474921 7.407624 7.406768 4.041129 6.158015 4.866391 6.229217 2.700725 1.104903 2.200064 4.815170 0.000000 5.080134 2.119744 2.711229 7.622070 8.475361 7.407899 7.407113 4.041285 6.158280 4.866579 6.229523 2.700698 1.104902 2.200065 4.815287 1.790441 0.000000 7.016322 3.395103 4.902048 8.491071 9.839167 8.617789 9.279683 5.732493 7.572569 6.144856 7.990877 4.581372 2.162983 1.104969 5.678258 2.548675 2.548674 0.000000 6.219416 2.677670 4.684044 7.088638 8.572284 7.318281 8.325260 4.842752 6.397227 4.981106 7.001725 4.003419 2.178150 1.103039 4.379722 3.114096 2.548133 1.789969 0.000000 6.219211 2.677680 4.683963 7.088260 8.571853 7.318007 8.324957 4.842626 6.396976 4.980927 7.001458 4.003442 2.178153 1.103041 4.379598 2.548134 3.114099 1.789971 1.789848 0.000000 2.589899 6.254376 5.157973 5.385880 3.755543 4.106706 1.018152 3.974617 3.411861 4.349032 2.070965 5.033657 7.484005 8.676666 5.417633 7.575768 7.576120 9.602144 8.774819 8.774519 0.000000 3.265965 6.598526 6.117043 4.059650 2.067945 2.786738 1.027222 4.277897 2.718385 4.056126 2.016580 5.632749 7.999846 8.965437 4.976552 8.226705 8.227066 9.988427 8.932258 8.931930 1.798534 0.000000 C7H8N2O5 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 0 192.0852999999999 AuxInfo=1/0/N:14,13,10,9,8,11,12,7,6,3,4,5,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:22OOO1O1O1NNC3C3C3C3C3CCHHHHHHHH/rB:;;;;s4s5;;s1;s6;s8s9;s1s7s9;s2s3s8;s2;s13;s10;s13;s13;s14;s14;s14;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.3647143 0.3351769 0.2700169 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= 4472 LenP2D= 15196. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.53D-03 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 -755.794822964861 -755.797125769774 -0.002302804913 -753.531779954349 2.265345815425 -755.888366872453 -2.356586918105 -756.064296215799 -0.175929343345 -755.857997785723 0.206298430076 -756.143777191360 -0.285779405637 -756.181541676268 -0.037764484907 -756.187237449383 -0.005695773115 -756.188911737539 -0.001674288156 -756.189007263647 -0.000095526108 -756.189023388144 -0.000016124497 -756.189100876689 -0.000077488546 -756.189092892134 0.000007984555 -756.189101223387 -0.000008331253 -756.189101662567 -0.000000439180 -756.189101726882 -0.000000064314 -756.189101750745 -0.000000023863 -756.189101753751 -0.000000003006 -756.189101754034 -0.000000000283 -756.189101754095 -0.000000000061 -756.189101754093 0.000000000003 -756.189101754 22 7.529975468138e+02 -3.515240682383e+03 1.134302267782e+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= 402653184 MDV= 327571074 LenX= 327571074 LenY= 327546297 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= 402652804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76929958. 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= 7.84D-15 1.45D-09 XBig12= 5.46D+02 1.41D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 7.84D-15 1.45D-09 XBig12= 3.96D+02 6.46D+00. 66 vectors produced by pass 2 Test12= 7.84D-15 1.45D-09 XBig12= 1.38D+00 1.46D-01. 66 vectors produced by pass 3 Test12= 7.84D-15 1.45D-09 XBig12= 1.31D-03 3.98D-03. 55 vectors produced by pass 4 Test12= 7.84D-15 1.45D-09 XBig12= 3.20D-07 8.01D-05. 14 vectors produced by pass 5 Test12= 7.84D-15 1.45D-09 XBig12= 3.09D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 7.84D-15 1.45D-09 XBig12= 7.01D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 186.693 7.100 132.363 -0.021 -0.003 52.818 353.995 38.647 362.119 -0.053 -0.005 78.545 (Enter /mnt/data/applications/G09/g09/l716.exe) PT724.800S 2017-07-21T11:35:07.000+02:00 -18.87133 -18.81421 -18.79790 -18.79636 -18.77018 -14.21388 -14.07104 -10.06097 -10.04639 -9.99830 -9.98447 -9.96543 -9.95566 -9.90253 -1.10420 -1.07012 -1.01476 -0.94822 -0.93989 -0.89880 -0.80520 -0.74449 -0.70798 -0.67927 -0.62178 -0.59542 -0.56528 -0.53255 -0.51919 -0.50145 -0.47780 -0.47645 -0.46426 -0.44874 -0.44867 -0.43667 -0.41204 -0.40303 -0.38639 -0.37154 -0.36284 -0.35790 -0.33487 -0.32098 -0.31382 -0.29372 -0.26470 -0.26437 -0.25967 -0.24185 -0.23989 -0.22047 -0.13164 -0.09623 -0.00491 0.01282 0.03214 0.03254 0.04966 0.07930 0.08385 0.09676 0.10115 0.10565 0.12417 0.13743 0.15326 0.15624 0.16590 0.18197 0.18882 0.19389 0.20420 0.21536 0.22753 0.23160 0.23920 0.25559 0.25584 0.26412 0.27587 0.28492 0.29267 0.30421 0.31528 0.32615 0.33683 0.34952 0.36416 0.37540 0.39130 0.39841 0.41468 0.42929 0.43604 0.47475 0.49174 0.50783 0.51124 0.51449 0.52955 0.55185 0.57622 0.58873 0.63795 0.64616 0.67427 0.68101 0.71704 0.72148 0.72681 0.75397 0.76874 0.78969 0.80282 0.82300 0.82793 0.85593 0.86849 0.87862 0.88954 0.94746 0.96089 0.97392 0.98995 1.01994 1.02781 1.05705 1.07271 1.07491 1.08918 1.12068 1.22198 1.25599 1.29096 1.35726 1.42341 1.55238 1.65882 1.68262 1.73129 1.74760 22.24313 22.40759 22.48006 22.53578 22.58039 22.61294 22.69601 31.34243 31.44135 41.45197 41.46807 41.50185 41.53696 41.55466 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 O N N C C C C C C C H H H H H H H H -0.230327 -0.278184 -0.234208 -0.212097 -0.284905 0.047799 -0.615535 0.224607 0.173584 -0.369942 0.273118 0.196830 -0.216446 -0.671694 0.315335 0.231951 0.231945 0.214878 0.232058 0.232058 0.349962 0.389213 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 O N N C C C C C C C -0.230327 -0.278184 -0.234208 -0.212097 -0.284905 0.047799 0.123639 0.224607 0.173584 -0.054607 0.273118 0.196830 0.247450 0.007300 0.00000 -7.35553780e-01 -8.73579988e-01 4.67582603e-04 1.86692500e+02 7.09980190e+00 1.32362796e+02 -2.05824376e-02 -2.81476287e-03 5.28184724e+01 -13.5344 -7.0800 -1.5296 0.0003 0.0007 0.0009 28.4558 66.5711 68.9095 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 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|A|A|A 28.4412 66.5439 68.9061 69.8609 110.1659 139.9786 182.4046 214.5337 233.3850 243.2190 288.6008 304.7817 326.0000 355.5625 437.2712 492.5816 497.9695 563.3913 577.0294 638.0360 681.5761 691.1064 701.0784 727.2048 746.9304 793.6432 799.2018 830.1797 884.1331 884.4738 983.2190 1019.2884 1043.9921 1105.2001 1115.2017 1134.6456 1171.6877 1212.0613 1248.8448 1256.6598 1343.2725 1356.0168 1365.6771 1400.6751 1456.3470 1462.1140 1474.2699 1486.3803 1535.3719 1555.5514 1643.9451 1664.4624 2999.4546 3012.1842 3071.4913 3096.3634 3111.3754 3261.3458 3436.5109 3651.5135 2.8425 2.9992 9.4243 5.0073 6.8880 3.6996 6.1972 5.1093 4.8188 1.3572 5.4951 6.2140 6.6910 3.7013 7.1558 8.7751 1.1411 5.9049 4.5128 6.5729 1.5411 8.9933 7.3140 3.4719 10.2615 4.8561 1.0993 3.9490 1.3690 6.9999 2.6165 2.5773 4.4097 2.7477 2.3997 1.4597 1.7951 8.8864 1.1348 7.0789 7.1645 1.6809 4.1253 1.2667 6.6407 1.0402 1.0648 1.0716 1.2417 8.1975 11.3082 6.3677 1.0359 1.0580 1.1069 1.0986 1.1026 1.0997 1.0516 1.0983 0.0014 0.0078 0.0264 0.0144 0.0493 0.0427 0.1215 0.1385 0.1546 0.0473 0.2697 0.3401 0.4190 0.2757 0.8061 1.2545 0.1667 1.1043 0.8853 1.5765 0.4218 2.5308 2.1181 1.0817 3.3730 1.8021 0.4137 1.6036 0.6305 3.2264 1.4903 1.5776 2.8317 1.9775 1.7584 1.1073 1.4520 7.6918 1.0428 6.5864 7.6166 1.8211 4.5332 1.4642 8.2984 1.3102 1.3635 1.3948 1.7247 11.6869 18.0060 10.3939 5.4908 5.6559 6.1525 6.2056 6.2889 6.8915 7.3169 8.6281 1.1282 1.4387 1.8451 1.9260 2.5820 3.3654 13.8801 3.1014 3.2943 0.0288 4.8975 7.2880 5.1317 5.8992 2.7505 0.4064 148.7705 0.0071 5.2017 6.2792 88.6127 13.7272 34.2766 79.6653 0.2320 7.0304 3.4498 3.6830 23.6095 5.3293 14.5186 0.9301 372.4610 163.7013 37.7398 5.7856 158.1048 383.1488 0.0040 59.6835 53.2920 66.9869 93.5853 24.4822 192.9281 12.7051 8.0240 6.8969 10.8358 90.2621 381.1790 537.0253 19.1350 20.9438 8.4706 28.5371 42.4187 11.8720 118.3025 119.5357 8 8 8 8 8 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