Gaussian 09 GINC-KIMIK2073 CBGUSER 000090425 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 208.1541999999999 0 1 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12502.inp" -scrdir="/scratch/" chk=000090425.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 000090425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 13 14 12 13 9 11 8 8 11 12 19 10 11 12 14 13 10 15 16 17 18 14 20 1.7153 1.715 1.4186 1.3642 1.2648 1.2648 1.362 1.3612 1.018 1.4658 1.2971 1.3137 1.3812 1.3996 1.5085 1.095 1.0937 1.0956 1.0941 1.3792 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 9 11 11 12 10 12 3 3 4 2 2 2 10 10 15 6 6 6 9 9 17 2 2 5 1 1 5 1 1 8 7 7 13 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 11 12 19 19 11 14 4 13 13 10 15 16 15 16 16 9 17 18 17 18 18 5 6 6 5 7 7 8 14 14 13 20 20 89.142 104.8962 129.2545 114.9244 115.8211 104.1502 108.8085 120.4149 119.791 119.7941 104.1494 108.7915 110.4181 112.1351 112.2517 108.9749 104.9904 109.2979 111.593 111.2203 111.5869 108.1477 113.745 118.1003 128.1539 119.2071 116.5423 124.2507 120.35 109.5978 130.0522 115.9094 118.6645 125.4261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 11 11 11 9 9 12 12 19 19 11 11 19 19 11 11 11 10 10 14 14 12 12 3 3 4 4 2 2 2 15 15 15 16 16 16 1 1 8 8 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 12 12 13 13 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 11 11 12 12 14 14 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 5 7 8 14 10 15 16 5 6 2 6 2 6 1 7 1 7 9 17 18 2 5 1 5 13 20 1 14 1 14 6 17 18 6 17 18 6 17 18 7 20 7 20 179.9878 -0.0462 179.9863 0.0533 16.9992 -102.7523 137.6998 170.3499 -9.3409 -179.6522 0.001 0.2506 179.9038 179.9574 -0.0058 0.0553 -179.9079 13.8487 -105.5427 134.8862 -3.3579 177.002 0.0232 179.9874 0.0212 -179.9962 -179.9116 0.0059 0.0705 179.988 -19.1855 98.9122 -140.227 98.278 -143.6243 -22.7635 -138.6495 -20.5519 100.3089 -0.0543 179.9644 -179.9787 0.04 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 108 120 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 20 20 20 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= 25962 LenC2= 4400 LenP2D= 14766. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.77D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00218 0.01613 0.01707 0.01905 0.01915 0.02195 0.02203 0.02233 0.02346 0.02546 0.03197 0.04734 0.05192 0.05509 0.06053 0.10309 0.10553 0.11172 0.11764 0.12087 0.14066 0.15469 0.16115 0.18546 0.22092 0.23012 0.23880 0.24850 0.25012 0.25107 0.25649 0.26399 0.26796 0.30837 0.32097 0.34160 0.34220 0.34363 0.34411 0.35724 0.37268 0.39599 0.44460 0.44722 0.46584 0.47238 0.49059 0.53458 0.53880 0.59953 0.64658 0.77397 0.78878 RFO step: Lambda=-7.62468858D-08. 1 2 3 0.00153664 0.00000124 0.00000000 0.00000117 0.00000036 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 3.51506 3.42495 2.83915 2.69424 2.45067 2.45595 2.64548 2.60526 1.93280 2.83683 2.45040 2.51615 2.61440 2.70845 2.97002 2.08164 2.08172 2.08554 2.08560 2.62993 2.06011 1.48277 1.82037 2.22731 1.98706 2.06881 1.84999 1.94256 2.17961 2.05206 2.05151 1.81410 1.87161 1.87167 1.98523 1.98503 1.92560 1.85396 1.90290 1.90246 1.95880 1.95883 1.88569 1.91299 2.08635 2.28384 2.05753 2.01782 2.20784 2.10968 1.95459 2.21892 2.02704 2.09542 2.16073 3.14103 -0.00083 -3.14063 0.00109 -0.00194 -2.10955 2.10548 -3.14152 0.00097 3.14101 -0.00160 -0.00254 3.13803 3.12922 -0.01208 -0.01034 3.13155 -0.00180 -2.11613 2.11232 0.00058 -3.13991 0.00033 -3.14155 0.00058 3.14110 3.14099 -0.00075 -0.00081 3.14064 0.00231 2.08033 -2.07519 2.03174 -2.17343 -0.04577 -2.02709 0.05092 2.17859 -0.00123 3.14148 3.14050 0.00002 0.00005 0.00003 -0.00007 -0.00009 -0.00007 0.00005 0.00004 -0.00002 0.00000 0.00007 0.00002 0.00003 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00063 -0.00020 -0.00016 -0.00028 -0.00004 0.00002 0.00005 -0.00002 0.00000 -0.00002 0.00005 -0.00009 0.00006 0.00021 0.00026 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00009 0.00015 -0.00002 0.00006 -0.00004 -0.00004 0.00003 0.00001 0.00005 -0.00006 -0.00011 0.00009 0.00007 -0.00008 -0.00004 0.00008 -0.00003 0.00008 0.00002 -0.00004 -0.00009 0.00007 0.00013 0.00003 -0.00016 -0.00011 -0.00009 0.00021 0.00013 0.00017 -0.00029 -0.00001 0.00004 -0.00003 0.00002 0.00005 -0.00017 -0.00008 -0.00034 -0.00023 -0.00041 0.00031 0.00019 0.00060 0.00074 0.00070 0.00084 0.00170 0.00168 0.00160 0.00158 -0.00028 -0.00025 -0.00039 0.00006 -0.00009 -0.00001 0.00002 -0.00006 0.00002 -0.00006 -0.00016 -0.00010 -0.00021 0.00038 0.00043 0.00043 0.00038 0.00043 0.00043 0.00039 0.00044 0.00043 0.00010 0.00001 0.00019 0.00011 -0.00009 0.00012 -0.00010 -0.00007 -0.00008 0.00004 0.00004 -0.00004 0.00000 0.00021 0.00002 0.00005 0.00000 -0.00007 -0.00005 -0.00002 0.00000 -0.00004 -0.00001 -0.00004 0.00001 0.00001 -0.00004 -0.00001 -0.00005 0.00005 -0.00007 0.00001 0.00006 0.00001 -0.00007 0.00011 -0.00001 0.00002 -0.00010 -0.00006 0.00005 -0.00009 -0.00010 -0.00002 0.00001 0.00004 0.00014 -0.00007 0.00008 -0.00001 0.00003 0.00000 -0.00003 -0.00003 -0.00003 0.00006 0.00001 0.00001 -0.00002 0.00022 -0.00005 -0.00022 -0.00020 -0.00004 0.00001 -0.00005 -0.00008 -0.00004 0.00021 0.00017 0.00036 0.00032 0.00086 0.00116 0.00070 0.00100 -0.00012 -0.00003 -0.00013 0.00010 0.00015 0.00029 -0.00001 -0.00046 0.00007 -0.00002 -0.00004 0.00000 -0.00002 0.00010 -0.00007 0.00015 0.00011 -0.00006 0.00016 0.00004 -0.00013 0.00009 0.00042 -0.00013 0.00044 -0.00011 0.00054 -0.00008 -0.00027 -0.00035 -0.00012 0.00006 0.00009 -0.00006 0.00000 0.00019 0.00007 -0.00004 0.00005 0.00014 0.00021 -0.00001 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00008 0.00011 -0.00002 0.00001 0.00001 -0.00011 0.00004 0.00007 0.00006 -0.00013 0.00001 0.00008 0.00008 -0.00017 -0.00010 0.00013 -0.00012 -0.00002 0.00000 -0.00004 -0.00005 0.00021 0.00006 0.00011 -0.00017 -0.00009 -0.00009 0.00018 0.00010 0.00013 -0.00023 0.00000 0.00005 -0.00005 0.00025 0.00000 -0.00038 -0.00028 -0.00038 -0.00022 -0.00045 0.00024 0.00015 0.00081 0.00091 0.00106 0.00116 0.00256 0.00284 0.00230 0.00258 -0.00040 -0.00028 -0.00052 0.00016 0.00006 0.00028 0.00001 -0.00052 0.00009 -0.00008 -0.00020 -0.00010 -0.00023 0.00048 0.00036 0.00058 0.00049 0.00038 0.00059 0.00043 0.00031 0.00052 0.00052 -0.00012 0.00063 0.00000 3.51560 3.42488 2.83889 2.69390 2.45055 2.45600 2.64557 2.60520 1.93279 2.83701 2.45046 2.51611 2.61446 2.70859 2.97023 2.08163 2.08171 2.08550 2.08558 2.62988 2.06012 1.48269 1.82048 2.22729 1.98707 2.06882 1.84988 1.94260 2.17969 2.05212 2.05138 1.81411 1.87169 1.87175 1.98505 1.98493 1.92573 1.85384 1.90288 1.90246 1.95876 1.95878 1.88590 1.91305 2.08646 2.28367 2.05744 2.01773 2.20802 2.10977 1.95472 2.21869 2.02704 2.09547 2.16068 3.14127 -0.00083 -3.14101 0.00081 -0.00232 -2.10977 2.10502 -3.14128 0.00112 -3.14136 -0.00070 -0.00148 3.13919 3.13177 -0.00924 -0.00804 3.13413 -0.00220 -2.11640 2.11180 0.00074 -3.13985 0.00061 -3.14154 0.00007 3.14119 3.14091 -0.00095 -0.00091 3.14041 0.00279 2.08069 -2.07462 2.03223 -2.17306 -0.04518 -2.02667 0.05123 2.17911 -0.00071 3.14137 3.14113 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000021 0.006466 0.001537 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.280006e-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 1 1 2 2 3 4 5 5 5 6 6 7 7 8 9 9 9 10 10 13 14 12 13 9 11 8 8 11 12 19 10 11 12 14 13 10 15 16 17 18 14 20 1.8601 1.8124 1.5024 1.4257 1.2968 1.2996 1.3999 1.3786 1.0228 1.5012 1.2967 1.3315 1.3835 1.4333 1.5717 1.1016 1.1016 1.1036 1.1037 1.3917 1.0902 -DE/DX = 0.0|-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 = 0.0|-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 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 12 9 11 11 12 10 12 3 3 4 2 2 2 10 10 15 6 6 6 9 9 17 2 2 5 1 1 5 1 1 8 7 7 13 1 2 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 13 11 12 19 19 11 14 4 13 13 10 15 16 15 16 16 9 17 18 17 18 18 5 6 6 5 7 7 8 14 14 13 20 20 84.9563 104.2997 127.6155 113.8504 118.534 105.9967 111.3003 124.8827 117.5742 117.5431 103.9404 107.2355 107.2389 113.745 113.7339 110.3287 106.2239 109.0281 109.0029 112.2309 112.2329 108.0422 109.6063 119.5391 130.8545 117.8876 115.6127 126.4997 120.8755 111.9899 127.1346 116.1407 120.0586 123.8006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 13 13 12 12 11 11 11 9 9 12 12 19 19 11 11 19 19 11 11 11 10 10 14 14 12 12 3 3 4 4 2 2 2 15 15 15 16 16 16 1 1 8 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 12 12 13 13 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 11 11 12 12 14 14 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 5 7 8 14 10 15 16 5 6 2 6 2 6 1 7 1 7 9 17 18 2 5 1 5 13 20 1 14 1 14 6 17 18 6 17 18 6 17 18 7 20 7 179.9675 -0.0475 -179.9448 0.0623 -0.111 -120.8682 120.6349 -179.9956 0.0554 -180.0333 -0.0919 -0.1456 179.7958 179.2908 -0.6923 -0.5922 179.4246 -0.1032 -121.2451 121.0271 0.0329 -179.9036 0.019 -179.9975 0.0334 179.9717 179.9653 -0.0431 -0.0464 179.9452 0.1323 119.1939 -118.8998 116.4099 -124.5285 -2.6222 -116.1439 2.9177 124.824 -0.0706 179.9937 179.9371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.890910 0.000000 3.875906 8.279340 0.000000 2.919733 7.804996 2.195269 0.000000 2.659715 2.283111 6.027077 5.547932 0.000000 4.721186 2.282683 7.222145 7.363322 2.391771 0.000000 2.585007 4.295292 4.271700 4.626106 2.364705 2.950462 0.000000 2.706590 7.358391 1.264843 1.264764 5.076685 6.583033 3.696837 0.000000 6.118637 1.418633 9.246585 8.996169 3.462687 2.359664 5.059521 8.432235 0.000000 6.060694 2.309621 8.685521 8.785249 3.527352 1.465801 4.414393 8.038596 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-0.00009 0.07119 0.00703 0.07968 -0.22273 -0.05446 -0.15133 -0.12814 0.04935 -0.06115 -0.13189 -0.08462 0.31923 -0.16386 0.31136 -0.19463 -1.18447 -0.56508 0.00905 0.36013 0.46676 0.14859 -0.21349 0.06839 -0.01700 -0.00002 -0.00177 -0.00019 0.01200 0.03185 0.01087 -0.00856 -0.00269 0.00039 -0.00384 0.00340 0.00293 0.01611 0.00194 -0.00242 0.00259 0.00049 0.00228 -0.00026 0.00018 0.00020 -0.00035 0.00171 -0.00007 0.00137 0.00002 0.00101 0.00387 0.00139 0.00108 0.00073 0.00056 -0.00316 -0.00196 -0.00218 -0.00001 -0.00556 -0.00152 -0.00820 -0.00836 0.00221 0.00032 -0.01166 0.00553 -0.00155 -0.00194 0.00574 0.00313 -0.00388 -0.03351 0.00359 -0.00065 -0.00011 0.00623 0.03798 0.00186 -0.02453 -0.07604 0.05719 -0.00475 0.00189 -0.00142 -0.11806 -0.01036 0.00412 0.00073 -0.07653 0.00039 0.05522 0.00579 0.00326 -0.03832 -0.00096 0.00060 0.00366 -0.11285 -0.00160 -0.00765 0.05476 0.01187 -0.15175 -0.04563 0.02858 0.40152 -0.32951 -0.42578 -0.14967 0.19250 0.26836 0.02743 -0.44293 0.24157 -0.17058 -0.62588 -0.46246 -0.06281 0.28634 0.27547 1.58458 0.42441 1.29086 0.99637 0.29979 1.18540 -0.86867 -0.26779 -0.70583 -0.40333 -0.60559 0.17381 0.17752 1.40974 -1.51956 -1.05739 -0.39954 -0.10291 0.00679 -0.72670 -0.01665 -0.22409 -0.54184 -0.41984 -0.28341 -0.21068 -2.36558 -0.13273 -0.23343 -0.18296 -0.91720 -0.30418 1.11319 -0.40238 -0.22681 -0.37074 0.55715 0.04578 -0.35943 0.72387 -0.42975 -0.42375 0.33122 0.60188 0.24837 -0.23461 -0.21039 1.67119 1.68333 -1.26820 -0.10504 -1.60528 0.75328 3.23237 1.70151 -0.87102 -0.80627 -1.44013 -0.40940 0.96081 -0.25876 0.54857 0.00074 0.19835 0.16031 0.27021 -0.13063 -0.15444 -0.00773 0.00440 -0.00236 -0.01230 -0.09542 -0.00344 -0.06815 -0.00861 0.03048 -0.01535 -0.05867 0.05669 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 N 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 0.74104 1.22734 0.97776 1.00611 1.10485 0.79574 1.79127 1.79973 1.80737 0.21081 0.20918 0.20850 0.62260 0.73661 0.82658 0.23287 0.46602 0.80557 1.13226 0.85941 0.94670 0.86477 0.97906 1.18143 1.31175 0.14719 0.36906 0.46182 1.13271 0.85886 0.98738 0.92820 1.19991 1.04991 1.05897 0.35921 0.26508 0.36697 1.13270 0.85887 0.98625 0.92815 1.28264 0.97112 1.05784 0.40392 0.22139 0.37336 1.15896 0.83130 0.82402 0.67060 0.97325 1.01366 1.19799 0.02933 0.14858 0.43943 1.15982 0.83027 0.89126 0.75313 0.96151 1.02603 0.92131 0.06160 0.16806 0.27183 1.15977 0.83027 0.89454 0.73763 1.02869 1.01651 0.88728 0.07298 0.04308 0.27431 1.15951 0.83059 0.89519 0.57231 1.00585 0.96888 0.99918 0.13932 0.03272 0.29503 1.17430 0.81413 0.75010 0.58086 0.81408 0.84334 0.98290 0.08083 0.07498 0.20443 1.17424 0.81419 0.74026 0.61740 0.80453 0.91044 0.97012 0.08217 0.11637 0.26142 1.17432 0.81422 0.79257 0.15853 0.82066 0.88166 0.86691 -0.00956 0.12601 0.17171 1.17427 0.81418 0.78312 0.40272 0.88046 0.90226 0.85226 0.03915 0.12459 0.23884 1.17415 0.81414 0.76133 0.44317 0.82783 0.89705 0.95266 -0.02892 -0.00786 0.28846 1.17440 0.81411 0.77517 0.44454 0.85321 0.98022 0.76373 0.15106 0.11782 0.17309 0.51995 0.24959 0.51791 0.24519 0.51717 0.24192 0.51632 0.23810 0.48869 0.15778 0.50847 0.18712 -7.5652 1.8224 -0.1026 7.7823 -95.6022 -89.5333 -85.2857 -3.0204 0.7584 -0.1594 -5.4618 0.6071 4.8547 -3.0204 0.7584 -0.1594 -283.8165 -22.4239 -0.3087 -6.7709 -30.2890 -2.1396 -3.6821 -8.2358 -0.2937 0.3561 -4914.0005 -547.5296 -97.9438 20.2500 8.9405 -66.7160 2.5543 -1.5235 -1.0049 -959.2330 -759.3089 -112.9293 -2.0160 0.6726 -11.7610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.022843 0.000000 4.012561 8.397523 0.000000 2.991601 7.991525 2.301866 0.000000 2.785592 2.309111 6.124539 5.708309 0.000000 4.927077 2.353095 7.299922 7.548817 2.452775 0.000000 2.715524 4.399410 4.242694 4.680355 2.420180 3.060141 0.000000 2.829329 7.525864 1.296836 1.299631 5.218270 6.738783 3.728658 0.000000 6.365478 1.502416 9.442215 9.279899 3.582723 2.458059 5.256121 8.691497 0.000000 6.299551 2.421799 8.797947 9.014552 3.627153 1.501185 4.560578 8.234351 1.571665 0.000000 4.148267 1.425733 7.145752 6.998747 1.399927 1.296694 3.025370 6.379212 2.312598 2.237824 0.000000 1.860090 3.650642 4.752439 4.523312 1.378643 3.091618 1.331488 3.897476 4.800546 4.513187 2.493278 0.000000 1.812408 6.125652 2.335970 2.337932 3.827003 5.318381 2.355294 1.433250 7.263267 6.810037 4.950671 2.480320 0.000000 2.666566 5.716205 2.873984 3.657576 3.576425 4.428714 1.383483 2.529689 6.634177 5.925016 4.378625 2.241693 1.391697 0.000000 6.945784 2.109842 10.089843 9.868234 4.219166 3.211653 5.948365 9.318365 1.101558 2.253402 3.043629 5.454433 7.902469 7.310030 0.000000 6.949622 2.109917 10.087496 9.871738 4.217876 3.209696 5.941622 9.318577 1.101599 2.253297 3.042022 5.452440 7.901745 7.305021 1.808338 0.000000 6.900694 3.186066 9.186542 9.530626 4.314510 2.133502 5.014956 8.698268 2.236199 1.103620 2.985365 5.100856 7.295450 6.333966 3.024303 2.433176 0.000000 6.892725 3.184010 9.184894 9.522715 4.312050 2.133202 5.018810 8.693763 2.236247 1.103651 2.983718 5.098897 7.291986 6.335579 2.433297 3.025714 1.786196 0.000000 2.836981 2.327872 6.601153 5.826284 1.022792 3.279735 3.308744 5.558419 3.797398 4.224074 2.040545 2.072168 4.265191 4.305122 4.329262 4.329741 4.939685 4.935831 0.000000 3.722234 6.540360 2.705392 4.144910 4.527076 4.958570 2.147876 2.873165 7.308111 6.409109 5.147565 3.254805 2.193923 1.090162 7.990462 7.983048 6.722089 6.726875 5.326659 0.000000 2.2718561 0.2479946 0.2242360 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= 153 153 153 153 153 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 25962 LenC2= 4372 LenP2D= 14549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1073.51991547889 -1073.48852097146 0.031394507430 -1071.05725225965 2.431268711809 -1073.40879624143 -2.351543981777 -1073.55994410142 -0.151147859993 -1073.82685575409 -0.266911652672 -1073.85273880295 -0.025883048851 -1073.89971594119 -0.046977138247 -1073.91686744358 -0.017151502383 -1073.91797093467 -0.001103491090 -1073.91813167755 -0.000160742889 -1073.91818361619 -0.000051938636 -1073.91818896464 -0.000005348454 -1073.91816169581 0.000027268836 -1073.91816088780 0.000000808009 -1073.91816198194 -0.000001094141 -1073.91816201686 -0.000000034917 -1073.91816207924 -0.000000062387 -1073.91816212130 -0.000000042060 -1073.91816212199 -0.000000000681 -1073.91816212206 -0.000000000071 -1073.91816212206 -0.000000000004 -1073.91816212208 -0.000000000017 -1073.91816212 23 1.071552615540e+03 -4.462810267846e+03 1.349573402661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.97637068e+00 7.16976913e-01 -4.03648385e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 0.017107792 0.080497146 0.001202328 0.007821529 0.054544152 0.007515039 0.010528911 -0.044372542 -0.000731260 0.004082211 0.049279044 0.000760949 0.007340865 0.031554112 0.001058824 0.015591549 -0.010634586 0.000159626 0.010881114 -0.030562640 -0.000568479 0.010072336 -0.008548562 -0.000281050 -0.046418195 -0.000332443 -0.007497560 -0.010713255 -0.023758470 0.001708283 0.015084730 -0.037246418 -0.001791458 -0.033370467 -0.014409753 0.000483017 0.002286054 -0.022186623 -0.000397863 -0.003617889 -0.022165626 -0.000228591 -0.002244158 0.002427835 -0.007109132 -0.002454780 0.005690990 0.002265656 -0.001221212 -0.005482408 0.006336828 -0.000419117 -0.005584784 -0.002273113 -0.004358215 0.005290783 -0.000526591 0.004020197 -0.003999207 -0.000085454 0.080497146 0.020064196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.94823062685 -1073.94841438993 -0.000183763082 -1073.94841514521 -0.000000755282 -1073.94841155316 0.000003592049 -1073.94841595843 -0.000004405269 -1073.94841657637 -0.000000617935 -1073.94841654508 0.000000031291 -1073.94841631707 0.000000228004 -1073.94841661586 -0.000000298792 -1073.94841680103 -0.000000185166 -1073.94841680414 -0.000000003106 -1073.94841680424 -0.000000000105 -1073.94841680428 -0.000000000036 -1073.94841680427 0.000000000004 -1073.94841680 14 1.070140251858e+03 -4.407575893092e+03 1.323089497728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137510. IVT= 97310 IEndB= 97310 NGot= 402653184 MDV= 319602235 LenX= 319602235 LenY= 319576194 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.162309 -18.825319 -18.800541 -18.800317 -14.218804 -14.099303 -14.040887 -14.014113 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0.729039 0.732402 0.739659 0.751559 0.766005 0.791010 0.804313 0.833292 0.841141 0.882500 0.892234 0.899091 0.920498 0.929570 0.992429 1.014170 1.028584 1.032798 1.136039 1.141491 1.202875 1.261645 1.311436 1.335839 1.404084 1.441871 1.534720 1.688441 1.731593 5.049012 5.073291 5.155964 7.426709 22.314776 22.386727 22.393342 22.483162 22.566425 22.589884 31.321502 31.417089 31.476801 31.497071 41.446278 41.486229 41.548998 191.694153 121.095874 29.116857 29.117160 29.117121 22.047228 22.044825 22.045822 22.046977 15.956785 15.956654 15.953912 15.958817 15.955018 15.957569 18.393230 17.455347 17.460246 17.472538 2.476247 2.277829 2.802684 1.957499 2.021995 2.162305 2.140827 1.970500 1.977710 1.984782 1.815771 1.617613 1.818914 1.799684 2.216292 2.129481 1.554163 1.176034 1.899496 2.220005 1.851512 1.266550 1.828435 1.680173 1.231165 1.344957 1.962262 2.003062 1.651747 1.806890 2.075293 2.451228 2.246075 1.983526 2.319013 2.340346 1.856081 2.387664 2.207641 2.095588 2.072752 2.694165 2.177361 2.210464 1.731535 2.935624 1.807808 1.631564 1.703850 2.164787 1.719388 1.288152 2.389423 2.444988 1.519039 2.370337 1.064877 1.144923 2.176816 1.740957 1.962548 1.273350 1.434947 1.983559 1.555661 1.287213 2.102686 1.555895 2.491363 1.460383 2.320943 0.948799 2.864140 2.063351 2.507089 1.491532 2.305562 2.988095 2.736848 2.716565 2.056256 2.373043 2.759197 2.879648 2.426218 2.033927 2.385262 2.492813 2.424323 2.175964 2.320707 2.131222 2.385773 2.341161 2.588145 2.335379 2.590727 2.593694 2.706108 2.466006 2.570437 2.566702 2.819882 2.587281 2.589046 2.867316 3.006658 2.964752 2.603642 2.777338 2.800666 2.503977 2.693072 2.987775 2.679564 2.829255 3.118282 3.803237 3.786734 3.947554 3.856363 4.901964 5.218734 5.360367 13.834331 13.884293 13.870398 29.810677 57.400778 57.401109 57.400905 57.406670 57.380973 57.397396 80.066944 80.073226 80.070766 80.069788 105.852036 105.844687 105.839193 495.324775 1.070140251858D+03 PT1831.700S 2017-06-16T20:08:44.000+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 S O O O N N N N C C C C C C H H H H H H 0.430047 -0.253467 -0.207208 -0.216230 -0.287134 -0.044826 0.054928 0.101431 -0.319944 -0.491144 0.202980 -0.211846 -0.122014 -0.247350 0.230459 0.236899 0.240910 0.245580 0.353524 0.304405 0.00000 -14.09930 -14.04089 -14.01411 -10.04788 -10.04618 -10.00212 -9.98216 -9.98200 -9.95568 -7.76303 -5.78505 -5.78114 -5.77358 -1.10965 -1.02342 -0.95379 -0.95333 -0.90228 -0.85688 -0.79311 -0.74409 -0.71083 -0.67370 -0.62053 -0.60755 -0.56524 -0.52544 -0.50409 -0.48980 -0.47533 -0.47226 -0.46623 -0.43871 -0.43462 -0.42823 -0.42011 -0.41050 -0.37683 -0.37592 -0.36809 -0.33676 -0.31101 -0.28688 -0.27454 -0.26594 -0.25525 -0.24425 -0.24340 -0.23455 -0.22464 -0.14417 -0.07563 -0.06709 -0.02357 -0.01440 0.00462 0.00813 0.04690 0.07242 0.07672 0.08513 0.09095 0.11825 0.12116 0.12167 0.13006 0.17693 0.17950 0.20537 0.20883 0.21407 0.22111 0.22967 0.23388 0.24478 0.25141 0.26560 0.27539 0.28469 0.29960 0.31418 0.33320 0.34051 0.34119 0.34432 0.36105 0.36307 0.37589 0.37679 0.40122 0.42046 0.44332 0.46911 0.49041 0.49569 0.51152 0.52032 0.52049 0.53912 0.55131 0.55401 0.58720 0.60678 0.61030 0.64064 0.64226 0.67802 0.67838 0.72904 0.73240 0.73966 0.75156 0.76601 0.79101 0.80431 0.83329 0.84114 0.88250 0.89223 0.89909 0.92050 0.92957 0.99243 1.01417 1.02858 1.03280 1.13604 1.14149 1.20288 1.26165 1.31144 1.33584 1.40408 1.44187 1.53472 1.68844 1.73159 5.04901 5.07329 5.15596 7.42671 22.31478 22.38673 22.39334 22.48316 22.56643 22.58988 31.32150 31.41709 31.47680 31.49707 41.44628 41.48623 41.54900 191.69415 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.16231 -18.82532 -18.80054 -18.80032 -14.21880 -14.09930 -14.04089 -14.01411 -10.04788 -10.04618 -10.00212 -9.98216 -9.98200 -9.95568 -7.76303 -5.78505 -5.78114 -5.77358 -1.10965 -1.02342 -0.95379 -0.95333 -0.90228 -0.85688 -0.79311 -0.74409 -0.71083 -0.67370 -0.62053 -0.60755 -0.56524 -0.52544 -0.50409 -0.48980 -0.47533 -0.47226 -0.46623 -0.43871 -0.43462 -0.42823 -0.42011 -0.41050 -0.37683 -0.37592 -0.36809 -0.33676 -0.31101 -0.28688 -0.27454 -0.26594 -0.25525 -0.24425 -0.24340 -0.23455 -0.22464 -0.14417 -0.07563 -0.06709 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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 N 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 0.74112 1.22723 0.97935 1.00552 1.10916 0.83416 1.78974 1.79612 1.80789 0.21162 0.21046 0.20910 0.59393 0.67931 0.82305 0.30701 0.49271 0.85324 1.13245 0.85926 0.95467 0.90130 0.94851 1.13513 1.31488 0.18917 0.38405 0.48932 1.13278 0.85881 0.99233 0.93459 1.24187 0.97551 1.06238 0.39188 0.24680 0.37685 1.13279 0.85881 0.99211 0.93542 1.28358 0.94234 1.05213 0.41266 0.23015 0.37969 1.15903 0.83129 0.82254 0.70151 0.95548 1.00692 1.18977 0.04197 0.15761 0.44525 1.15987 0.83024 0.89367 0.76298 0.94493 1.02402 0.91883 0.06863 0.16840 0.27385 1.15976 0.83032 0.89178 0.73833 1.02169 1.00694 0.89775 0.08007 0.05361 0.28605 1.15962 0.83054 0.89280 0.62659 0.98917 0.95155 0.98271 0.14711 0.02676 0.30297 1.17446 0.81413 0.75009 0.62432 0.76541 0.82022 0.98453 0.07112 0.08636 0.21050 1.17435 0.81420 0.73899 0.65095 0.77479 0.88967 0.96985 0.08044 0.11569 0.25893 1.17446 0.81426 0.79343 0.18923 0.79856 0.86407 0.85174 0.00221 0.10531 0.18048 1.17449 0.81420 0.77668 0.45322 0.84604 0.86443 0.81803 0.04468 0.12658 0.23402 1.17436 0.81414 0.75944 0.48387 0.80185 0.86301 0.92211 -0.03193 0.00396 0.28421 1.17443 0.81415 0.77589 0.45386 0.84712 0.97237 0.76227 0.14603 0.08789 0.18032 0.51481 0.24686 0.51481 0.24684 0.51240 0.24220 0.51240 0.24226 0.48328 0.15618 0.50368 0.19398 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S O O O N N N N C C C C C C H H H H H H 0.329294 -0.308742 -0.213791 -0.219668 -0.311374 -0.045419 0.033710 0.090157 -0.301149 -0.467863 0.226256 -0.152359 -0.075013 -0.214329 0.238336 0.238350 0.245395 0.245335 0.360535 0.302340 0.00000 -3.22588625e+00 5.77412830e-01 -5.69715863e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.1994 1.4676 -0.1448 8.3310 -93.3779 -89.1005 -86.1883 -1.8216 0.2692 0.1682 -3.8223 0.4550 3.3673 -1.8216 0.2692 0.1682 -311.7370 -25.4285 5.2782 -11.0131 -33.3210 1.1013 -8.0869 -10.4409 1.5125 0.1583 -5091.5757 -593.8609 -100.4760 29.7379 -16.0620 -62.1053 14.2021 -14.6416 16.6321 -1002.4523 -794.8015 -121.0479 13.9170 -4.1052 -12.6183 0 -1073.9484168 6.762E-9 4.707E-5 -2.8417995,0.3383159,2.5034836,-1.3543446,0.2001194,0.1250657 C01 [X(C6H6N4O3S1)] -3.2258862 0.5774128 -0.0569716 @ 0.000022573 0.000055365 0.000006254 0.000013118 -0.000108115 0.000010194 -0.000037025 0.000058453 -0.000004801 0.000007166 0.000051150 -0.000006006 0.000073074 0.000011030 -0.000034275 0.000101515 -0.000022251 -0.000005135 -0.000004166 -0.000032809 -0.000039623 0.000051860 -0.000134215 0.000009778 0.000049026 0.000113114 -0.000003255 -0.000110562 -0.000072840 0.000003259 -0.000137396 0.000073902 0.000027010 -0.000068535 0.000003100 0.000040955 -0.000020990 -0.000018486 -0.000010626 0.000017466 0.000019934 0.000033532 0.000005649 -0.000017682 -0.000003993 0.000008552 -0.000010906 0.000004547 0.000013526 0.000017820 -0.000000180 0.000013006 0.000017128 -0.000006356 -0.000006018 -0.000002042 -0.000017785 0.000008163 -0.000001651 -0.000003496 208.1541999999999 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000090425 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H6N4O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1541999999999 0 1 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13292.inp" -scrdir="/scratch/" chk=000090425-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 000090425 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 32 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 0 0 0 0 0 0 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 (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| 0.000135 0.000048 0.035394 0.010009 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.002921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 940.3977376194 160 372 160 55 55 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1541999999999 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.022843 0.000000 4.012561 8.397523 0.000000 2.991601 7.991525 2.301867 0.000000 2.785592 2.309110 6.124539 5.708309 0.000000 4.927076 2.353094 7.299922 7.548817 2.452775 0.000000 2.715524 4.399410 4.242694 4.680355 2.420180 3.060141 0.000000 2.829330 7.525865 1.296836 1.299631 5.218270 6.738783 3.728658 0.000000 6.365478 1.502415 9.442215 9.279899 3.582723 2.458058 5.256120 8.691497 0.000000 6.299550 2.421799 8.797946 9.014552 3.627153 1.501184 4.560577 8.234351 1.571665 0.000000 4.148267 1.425733 7.145752 6.998747 1.399927 1.296693 3.025369 6.379212 2.312598 2.237824 0.000000 1.860090 3.650641 4.752439 4.523313 1.378642 3.091618 1.331489 3.897477 4.800546 4.513187 2.493278 0.000000 1.812407 6.125651 2.335970 2.337932 3.827003 5.318381 2.355295 1.433250 7.263266 6.810036 4.950671 2.480320 0.000000 2.666566 5.716206 2.873984 3.657576 3.576425 4.428714 1.383484 2.529689 6.634177 5.925016 4.378625 2.241694 1.391697 0.000000 6.945784 2.109842 10.089843 9.868234 4.219166 3.211652 5.948364 9.318365 1.101558 2.253402 3.043628 5.454433 7.902468 7.310030 0.000000 6.949622 2.109917 10.087495 9.871738 4.217876 3.209696 5.941621 9.318577 1.101599 2.253298 3.042022 5.452440 7.901745 7.305021 1.808339 0.000000 6.900694 3.186067 9.186542 9.530626 4.314511 2.133502 5.014956 8.698269 2.236199 1.103620 2.985365 5.100857 7.295450 6.333967 3.024303 2.433176 0.000000 6.892725 3.184010 9.184894 9.522716 4.312050 2.133202 5.018811 8.693764 2.236248 1.103650 2.983718 5.098898 7.291986 6.335580 2.433297 3.025714 1.786196 0.000000 2.836981 2.327872 6.601153 5.826284 1.022792 3.279735 3.308745 5.558420 3.797398 4.224073 2.040545 2.072168 4.265191 4.305123 4.329262 4.329741 4.939686 4.935831 0.000000 3.722234 6.540360 2.705391 4.144910 4.527076 4.958571 2.147876 2.873165 7.308111 6.409109 5.147565 3.254806 2.193923 1.090162 7.990462 7.983048 6.722089 6.726876 5.326660 0.000000 C6H6N4O3S 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 0 208.1541999999999 AuxInfo=1/0/N:10,9,14,13,11,12,6,7,5,8,3,4,2,1/E:(11,12)/CRV:3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:20SOO1O1NN2N2NCCC3C3C3C3HHHHHH/rB:;;;;;;s3s4;s2;s6s9;s2s5s6;s1s5s7;s1s8;s7s13;s9;s9;s10;s10;s5;s14;/rC:;;;;;;;;;;;;;;;;;;;; 2.2718561 0.2479946 0.2242360 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= 25962 LenC2= 4372 LenP2D= 14549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1073.56045128842 -1073.53077384094 0.029677447477 -1073.36674672225 0.164027118691 -1072.53997405580 0.826772666447 -1073.84971009906 -1.309736043261 -1073.57438126171 0.275328837357 -1073.84359027023 -0.269209008521 -1073.88164939710 -0.038059126873 -1073.94373791719 -0.062088520095 -1073.94734911713 -0.003611199937 -1073.94834833030 -0.000999213172 -1073.94838329832 -0.000034968021 -1073.94838696982 -0.000003671495 -1073.94841451588 -0.000027546061 -1073.94841218687 0.000002329008 -1073.94841476297 -0.000002576095 -1073.94841471374 0.000000049226 -1073.94841482673 -0.000000112991 -1073.94841483965 -0.000000012922 -1073.94841484009 -0.000000000438 -1073.94841484010 -0.000000000010 -1073.94841484012 -0.000000000018 -1073.94841484013 -0.000000000007 -1073.94841484 23 1.070140235716e+03 -4.407575930440e+03 1.323089542265e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137770. IVT= 97570 IEndB= 97570 NGot= 402653184 MDV= 319601975 LenX= 319601975 LenY= 319575934 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= 12880 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 402652820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85046405. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 9.17D-15 1.59D-09 XBig12= 9.79D+02 2.47D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 9.17D-15 1.59D-09 XBig12= 6.94D+02 9.62D+00. 60 vectors produced by pass 2 Test12= 9.17D-15 1.59D-09 XBig12= 2.02D+00 2.04D-01. 60 vectors produced by pass 3 Test12= 9.17D-15 1.59D-09 XBig12= 6.80D-03 1.40D-02. 55 vectors produced by pass 4 Test12= 9.17D-15 1.59D-09 XBig12= 2.34D-06 2.00D-04. 20 vectors produced by pass 5 Test12= 9.17D-15 1.59D-09 XBig12= 2.39D-10 2.51D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.59D-09 XBig12= 6.06D-14 4.37D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 317 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.104 -5.208 122.342 0.096 -0.102 53.519 489.364 -37.873 357.908 0.659 -0.634 81.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT655.200S 2017-06-16T20:11:34.000+02:00 -88.16231 -18.82532 -18.80054 -18.80032 -14.21880 -14.09930 -14.04089 -14.01411 -10.04788 -10.04618 -10.00212 -9.98216 -9.98200 -9.95568 -7.76303 -5.78505 -5.78114 -5.77358 -1.10965 -1.02342 -0.95379 -0.95333 -0.90228 -0.85688 -0.79311 -0.74409 -0.71083 -0.67370 -0.62053 -0.60755 -0.56524 -0.52544 -0.50409 -0.48980 -0.47533 -0.47226 -0.46623 -0.43871 -0.43462 -0.42823 -0.42011 -0.41050 -0.37683 -0.37592 -0.36809 -0.33676 -0.31101 -0.28687 -0.27454 -0.26594 -0.25524 -0.24425 -0.24339 -0.23455 -0.22463 -0.14417 -0.07563 -0.06709 -0.02357 -0.01440 0.00462 0.00813 0.04690 0.07242 0.07673 0.08513 0.09095 0.11825 0.12116 0.12167 0.13006 0.17692 0.17950 0.20538 0.20883 0.21408 0.22110 0.22967 0.23388 0.24476 0.25140 0.26561 0.27539 0.28469 0.29960 0.31418 0.33319 0.34051 0.34118 0.34431 0.36105 0.36307 0.37589 0.37678 0.40121 0.42046 0.44333 0.46910 0.49039 0.49569 0.51152 0.52033 0.52049 0.53913 0.55131 0.55401 0.58719 0.60678 0.61031 0.64063 0.64226 0.67802 0.67838 0.72904 0.73241 0.73966 0.75156 0.76601 0.79101 0.80431 0.83329 0.84114 0.88250 0.89223 0.89909 0.92050 0.92957 0.99242 1.01417 1.02859 1.03280 1.13603 1.14149 1.20287 1.26164 1.31143 1.33584 1.40407 1.44188 1.53472 1.68844 1.73159 5.04901 5.07328 5.15596 7.42670 22.31478 22.38672 22.39334 22.48316 22.56642 22.58989 31.32150 31.41709 31.47680 31.49707 41.44628 41.48623 41.54900 191.69415 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 S O O O N N N N C C C C C C H H H H H H 0.329332 -0.308750 -0.213791 -0.219669 -0.311374 -0.045440 0.033764 0.090154 -0.301169 -0.467871 0.226304 -0.152469 -0.075005 -0.214319 0.238339 0.238359 0.245399 0.245332 0.360537 0.302338 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 S O O O N N N N C C C C C C 0.329332 -0.308750 -0.213791 -0.219669 0.049163 -0.045440 0.033764 0.090154 0.175529 0.022860 0.226304 -0.152469 -0.075005 0.088019 0.00000 -3.21760004e+00 -6.24775107e-01 -3.09641015e-03 2.44104247e+02 -5.20764966e+00 1.22342394e+02 9.55068561e-02 -1.01832632e-01 5.35187622e+01 -6.9470 -0.0020 0.0014 0.0024 1.5046 3.4047 23.5565 40.6874 80.3271 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 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 23.5159 40.6693 80.3271 81.7625 88.3008 115.9689 164.6016 236.9179 250.6112 288.3761 295.3126 388.9144 463.0866 481.6175 562.8272 571.4139 599.6244 645.1968 664.5442 672.4950 702.0014 715.9734 739.5852 792.7808 814.7937 859.0715 885.7896 911.7867 939.5263 974.3832 1053.0562 1078.7940 1080.5250 1158.6337 1171.6745 1203.6451 1217.7563 1240.6720 1298.3022 1300.4970 1314.0353 1341.2715 1472.4744 1473.3327 1487.4754 1511.9774 1566.6542 1663.5563 3019.5834 3040.1363 3071.0328 3114.3753 3216.2533 3547.0348 7.2983 6.4057 7.2173 2.1192 12.0503 7.0863 9.5871 4.9918 10.6342 9.4481 5.8960 11.6413 13.8223 4.1953 1.4931 14.4148 6.1539 3.8375 8.2794 11.2091 7.3941 10.0185 9.3756 7.6795 1.1701 8.8715 1.4344 4.6211 6.0394 5.0510 11.8635 1.5943 3.5812 1.0964 4.1728 1.0988 5.4634 1.6583 4.9886 1.3881 1.3287 13.5604 5.4051 1.1102 1.0957 1.8600 6.8129 8.3504 1.0587 1.0581 1.1078 1.1116 1.0963 1.0765 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