Gaussian 09 GINC-KIMIK2024 CBGUSER 000021274 EM64L-G09RevD.01 26-Apr-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 122.0617 0 1 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1025.inp" -scrdir="/scratch/" chk=000021274.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 6 6 8 9 9 9 5 5 6 7 10 7 8 7 8 9 11 12 13 14 1.266 1.2658 1.3665 1.3673 1.0117 1.3146 1.3724 1.3973 1.3751 1.4705 1.0805 1.0948 1.0947 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 1 1 2 3 3 8 3 3 4 4 4 6 6 6 6 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 10 10 8 2 7 7 8 9 9 4 5 5 6 11 11 12 13 14 13 14 14 107.4423 126.2384 126.3193 104.7531 120.2256 119.883 119.8914 104.8349 122.6919 132.4732 111.7993 123.7104 124.4904 111.1705 121.1439 127.6855 110.7579 111.11 110.7598 107.8862 108.3163 107.8903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 10 10 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 8 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 9 8 9 4 5 4 5 3 5 6 11 3 4 3 4 4 11 4 11 12 13 14 12 13 14 -0.0127 -179.9868 179.9882 0.014 -0.0137 -179.9857 179.9855 0.0134 0.0337 -179.9945 -0.0422 179.9826 179.9685 0.0 -0.0514 179.9801 0.0342 -179.9926 -179.9953 -0.0221 60.1391 -179.9663 -60.0653 -119.827 0.0676 119.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 72 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1990 LenP2D= 7498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.37D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01157 0.01728 0.01729 0.02085 0.02130 0.02228 0.02315 0.02434 0.07299 0.07550 0.09968 0.10242 0.15975 0.16000 0.16003 0.16172 0.22387 0.23222 0.24036 0.24355 0.25014 0.31349 0.34191 0.34268 0.34330 0.35917 0.36424 0.42174 0.44320 0.45640 0.46977 0.50757 0.53251 0.58293 0.64631 0.75157 RFO step: Lambda=-4.40437910D-07. 1 2 0.00042203 0.00000017 0.00000171 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.42400 2.47401 2.63057 2.62534 1.93081 2.54144 2.63069 2.72693 2.67414 2.83079 2.05539 2.08965 2.08140 2.08964 1.87384 2.25376 2.15559 1.81993 2.18401 2.08877 2.01041 1.82357 2.16050 2.29911 1.96244 2.08448 2.23627 1.94500 2.11219 2.22600 1.95191 1.91657 1.95194 1.88015 1.88018 1.88017 -0.00013 -3.14159 3.14149 0.00003 0.00000 -3.14156 3.14156 0.00001 0.00014 -3.14150 -0.00023 3.14154 -3.14124 0.00040 -0.00043 3.14121 0.00023 -3.14156 -3.14152 -0.00011 1.05593 -3.14097 -1.05465 -2.08549 0.00080 2.08712 -0.00019 0.00026 -0.00011 0.00020 0.00003 0.00003 0.00000 -0.00013 0.00016 0.00003 0.00000 0.00004 0.00001 0.00004 -0.00005 0.00006 -0.00001 -0.00001 0.00003 0.00007 -0.00010 0.00006 0.00004 -0.00010 0.00003 0.00004 -0.00007 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 -0.00004 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00035 0.00023 -0.00017 -0.00007 0.00002 -0.00013 -0.00001 -0.00009 -0.00010 -0.00007 -0.00001 -0.00007 -0.00005 -0.00007 0.00000 0.00069 -0.00068 0.00001 0.00010 0.00013 -0.00021 0.00005 0.00025 -0.00029 0.00000 -0.00009 0.00009 -0.00006 0.00007 -0.00002 -0.00003 0.00001 -0.00003 0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00002 -0.00037 -0.00035 0.00039 0.00041 0.00003 0.00001 0.00002 0.00000 -0.00004 -0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00013 0.00032 -0.00018 0.00048 0.00007 0.00013 0.00001 -0.00020 0.00041 0.00010 0.00002 0.00018 0.00006 0.00017 -0.00026 0.00014 0.00012 -0.00009 0.00000 0.00029 -0.00029 0.00021 0.00012 -0.00033 0.00018 0.00016 -0.00034 -0.00005 0.00006 -0.00001 0.00017 -0.00017 0.00015 0.00001 -0.00017 0.00001 0.00034 0.00012 0.00024 0.00001 0.00004 -0.00007 0.00013 0.00002 -0.00040 -0.00028 0.00063 0.00019 0.00001 -0.00013 0.00010 -0.00003 -0.00061 -0.00013 -0.00036 0.00012 0.00009 0.00010 0.00009 -0.00020 -0.00019 -0.00020 -0.00048 0.00055 -0.00035 0.00041 0.00009 0.00000 0.00000 -0.00029 0.00031 0.00003 0.00000 0.00011 0.00002 0.00011 -0.00026 0.00082 -0.00056 -0.00008 0.00009 0.00042 -0.00050 0.00026 0.00036 -0.00062 0.00019 0.00007 -0.00025 -0.00011 0.00013 -0.00002 0.00015 -0.00016 0.00012 0.00004 -0.00019 0.00003 0.00034 0.00012 0.00022 0.00001 0.00001 -0.00008 0.00012 0.00003 -0.00036 -0.00026 0.00059 0.00016 -0.00036 -0.00047 0.00049 0.00038 -0.00058 -0.00012 -0.00035 0.00011 0.00005 0.00009 0.00010 -0.00023 -0.00019 -0.00018 2.42353 2.47456 2.63022 2.62574 1.93090 2.54145 2.63069 2.72664 2.67445 2.83082 2.05539 2.08976 2.08142 2.08975 1.87358 2.25458 2.15502 1.81984 2.18410 2.08918 2.00991 1.82383 2.16086 2.29849 1.96263 2.08454 2.23602 1.94489 2.11232 2.22597 1.95206 1.91641 1.95206 1.88019 1.88000 1.88020 0.00020 -3.14147 -3.14147 0.00004 0.00001 3.14155 -3.14150 0.00004 -0.00023 3.14143 0.00036 -3.14148 3.14159 -0.00007 0.00006 -3.14159 -0.00036 3.14151 3.14132 0.00000 1.05598 -3.14089 -1.05455 -2.08572 0.00060 2.08694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000262 0.000065 0.001593 0.000422 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.230522e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 6 6 8 9 9 9 5 5 6 7 10 7 8 7 8 9 11 12 13 14 1.2827 1.3092 1.392 1.3893 1.0217 1.3449 1.3921 1.443 1.4151 1.498 1.0877 1.1058 1.1014 1.1058 -DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 6 6 7 7 1 1 2 3 3 8 3 3 4 4 4 6 6 6 6 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 7 10 10 8 2 7 7 8 9 9 4 5 5 6 11 11 12 13 14 13 14 14 107.3629 129.131 123.506 104.2741 125.1346 119.6774 115.1879 104.483 123.7877 131.7293 112.4395 119.4318 128.1287 111.4404 121.0194 127.5401 111.8363 109.8114 111.838 107.7247 107.7265 107.7255 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 10 10 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 8 8 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 7 7 7 7 8 8 8 8 9 9 9 9 9 8 9 8 9 4 5 4 5 3 5 6 11 3 4 3 4 4 11 4 11 12 13 14 12 13 -0.0077 -179.9999 -180.0058 0.002 -0.0001 180.0021 -180.0018 0.0004 0.008 180.0055 -0.0131 -180.0029 180.0202 0.0228 -0.0245 -180.0219 0.0131 180.0021 180.0044 -0.0066 60.5002 -179.9644 -60.4269 -119.4897 0.0457 -DE/DX = 0.0|-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 0 122.0617 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.195124 0.000000 3.572396 2.787222 0.000000 2.772458 3.527520 2.220943 0.000000 1.265993 1.265845 2.437700 2.400151 0.000000 4.497726 4.113019 1.366479 2.266586 3.549008 0.000000 2.306018 2.305989 1.367288 1.314589 1.397256 2.203817 0.000000 4.092195 4.412297 2.172600 1.372432 3.489002 1.375050 2.128520 0.000000 5.921149 5.244890 2.490005 3.713591 4.889501 1.470464 3.615131 2.604547 0.000000 4.013747 2.634796 1.011703 3.189000 2.763863 2.127274 2.128761 3.157312 2.790790 0.000000 4.906795 5.458215 3.228881 2.141280 4.465738 2.207926 3.155562 1.080537 3.037219 4.189264 0.000000 6.278825 5.391178 2.817836 4.285847 5.188451 2.121771 4.024800 3.297983 1.094777 2.878248 3.776131 0.000000 6.592252 6.176734 3.389546 4.103170 5.675092 2.126084 4.320154 2.793246 1.094728 3.836518 2.814796 1.770068 0.000000 6.278550 5.390772 2.817381 4.286072 5.188127 2.121765 4.024720 3.298651 1.094738 2.877309 3.777170 1.774900 1.770083 0.000000 4.4228946 1.1170330 0.8968267 -10.02126 -9.98423 -9.94666 -9.93521 -1.13965 -1.00435 -0.96484 -0.85900 -0.78838 -0.72359 -0.64613 -0.59946 -0.57950 -0.50525 -0.49884 -0.47257 -0.44242 -0.43938 -0.42419 -0.40766 -0.39449 -0.38823 -0.29610 -0.26363 -0.26307 -0.25278 -0.24708 -0.22864 -0.13362 -0.02495 0.00495 0.03478 0.06622 0.08872 0.11414 0.12214 0.12317 0.14562 0.14726 0.15361 0.18126 0.20916 0.20929 0.21792 0.25539 0.25860 0.28269 0.30834 0.31370 0.33622 0.35119 0.36247 0.37854 0.40027 0.46262 0.46837 0.50196 0.51490 0.52267 0.52640 0.53962 0.57464 0.60011 0.60286 0.64678 0.68637 0.72955 0.73802 0.74163 0.76227 0.79183 0.81889 0.84541 0.87309 0.89764 0.95480 1.03257 1.04588 1.07524 1.20848 1.23468 1.25306 1.32749 1.44329 1.56732 1.75889 22.35554 22.41434 22.58190 22.64127 31.31307 31.41135 31.49512 41.46344 41.56578 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 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 -18.79502 -18.79112 -14.21795 -14.09636 -14.02564 -10.02126 -9.98423 -9.94666 -9.93521 -1.13965 -1.00435 -0.96484 -0.85900 -0.78838 -0.72359 -0.64613 -0.59946 -0.57950 -0.50525 -0.49884 -0.47257 -0.44242 -0.43938 -0.42419 -0.40766 -0.39449 -0.38823 -0.29610 -0.26363 -0.26307 -0.25278 -0.24708 -0.22864 -0.13362 -0.02495 0.00495 0.03478 0.06622 0.08872 0.11414 0.12214 0.12317 0.14562 0.14726 0.15361 0.18126 0.20916 0.20929 0.21792 0.25539 0.25860 0.28269 0.30834 0.31370 0.33622 0.35119 0.36247 0.37854 0.40027 0.46262 0.46837 0.50196 0.51490 0.52267 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-0.02923 0.02575 -0.09750 -0.00928 -0.07438 -0.11421 0.01182 0.01825 0.03449 -0.08828 0.00843 -0.06723 0.15268 -0.19279 -0.19920 -0.12702 -0.21696 -1.05763 -0.48103 0.25380 -0.59906 0.53039 0.18619 0.18530 -0.05358 -0.02431 -0.00947 0.01992 0.01055 0.00691 -0.00179 0.00380 -0.00135 -0.00084 0.00025 -0.00093 0.00013 0.00000 0.00050 0.00019 -0.00009 0.00131 0.00070 0.00099 0.00359 -0.00563 -0.01704 0.00034 -0.00092 0.00654 0.00022 -0.02601 0.00456 -0.02850 0.01668 -0.01214 0.02836 -0.08357 -0.02431 -0.00440 0.03962 -0.11671 0.08080 0.02411 0.00098 0.00485 -0.04490 -0.10191 0.01763 0.08765 0.23325 0.00188 0.07858 -0.74045 -0.28533 -0.29253 -1.34618 0.25605 -0.51998 1.77669 0.11286 -0.05635 -0.16154 -0.01643 0.10797 -0.20387 -0.23120 -0.19047 -0.28017 -0.08320 -0.55851 0.17377 -0.11370 -0.27632 0.02642 0.06581 -0.09852 0.13261 -0.67739 -0.42260 -0.24412 0.31087 -0.38927 0.07678 -0.05913 -0.35116 -0.03043 -0.12808 -0.08095 0.13067 -0.08175 -0.12783 -0.18888 0.67055 0.65746 0.84763 1.00194 1.94276 0.37477 -1.00579 0.28276 -0.75677 -0.30416 -0.43269 0.23885 0.05996 0.11757 -0.11044 -0.04912 -0.09826 0.07125 -0.02720 0.00097 0.01338 -0.00330 0.01037 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13274 0.85882 0.99150 0.93181 1.13182 1.13170 1.03451 0.31473 0.29365 0.35451 1.13269 0.85890 0.98391 0.92706 1.32552 0.92642 1.06374 0.43722 0.20131 0.37999 1.15912 0.83109 0.84051 0.69524 0.99291 1.02554 1.12814 0.09098 0.19839 0.42883 1.15978 0.83030 0.89703 0.71771 0.98765 1.09217 0.84692 -0.00961 0.19070 0.26704 1.15950 0.83060 0.89614 0.56730 1.01106 0.96888 0.99774 0.16191 0.01482 0.30250 1.17436 0.81412 0.77035 0.25775 0.86112 0.90907 0.81927 -0.18190 -0.04474 0.20809 1.17410 0.81438 0.77759 0.15491 0.82447 0.87447 0.94111 -0.03254 0.18637 0.18923 1.17428 0.81418 0.75961 0.50941 0.86289 0.94689 0.83330 0.12085 0.16631 0.23183 1.17410 0.81435 0.72353 0.70630 0.89140 0.93747 0.94418 0.15367 0.23451 0.20052 0.48455 0.16648 0.51599 0.20583 0.50930 0.24150 0.50860 0.23231 0.50932 0.24151 7.2134 2.8179 -0.0005 7.7443 -54.2206 -53.1879 -50.9202 1.6102 0.0003 -0.0039 -1.4444 -0.4117 1.8560 1.6102 0.0003 -0.0039 40.9159 4.6885 0.0039 14.4718 -3.8741 0.0033 -9.3962 0.8370 -0.0016 0.0015 -1165.9788 -319.1060 -53.3690 -6.7035 -0.0043 -9.2895 -0.0122 0.0084 0.0068 -250.3446 -197.2598 -62.8379 -0.0099 0.0041 1.3153 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.300495 0.000000 3.609020 2.682994 0.000000 2.909045 3.611300 2.272689 0.000000 1.282728 1.309190 2.445940 2.507490 0.000000 4.596312 4.052869 1.392037 2.319613 3.606015 0.000000 2.358106 2.324727 1.389269 1.344875 1.443030 2.241001 0.000000 4.227320 4.434179 2.219361 1.392099 3.580941 1.415096 2.160984 0.000000 6.039450 5.177807 2.549715 3.789255 4.966023 1.497991 3.684798 2.658647 0.000000 3.966379 2.407099 1.021739 3.236256 2.692984 2.185620 2.131005 3.223813 2.905353 0.000000 5.071267 5.499867 3.281840 2.163680 4.575544 2.249705 3.196077 1.087664 3.085507 4.266586 0.000000 6.410971 5.334691 2.902307 4.386578 5.283273 2.167726 4.122302 3.371283 1.105796 3.021469 3.838103 0.000000 6.708053 6.115744 3.436320 4.144854 5.745032 2.139051 4.366436 2.813269 1.101432 3.943145 2.828512 1.782564 0.000000 6.410844 5.334214 2.901875 4.386749 5.282902 2.167743 4.122116 3.371755 1.105792 3.020669 3.838874 1.786105 1.782571 0.000000 4.1137314 1.0977658 0.8713324 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= 98 98 98 98 98 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 1986 LenP2D= 7449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.53D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 98 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.157754140393 -469.240431166405 -0.082677026012 -469.167168256150 0.073262910255 -468.564791885336 0.602376370814 -468.564807726183 -0.000015840847 -468.896699224701 -0.331891498518 -468.805619949642 0.091079275059 -467.745560400701 1.060059548941 -469.387612270952 -1.642051870251 -469.360652327836 0.026959943116 -469.345772896231 0.014879431605 -469.453442873431 -0.107669977200 -469.455406658860 -0.001963785429 -469.455599406965 -0.000192748105 -469.455624949715 -0.000025542750 -469.455626858730 -0.000001909015 -469.455627019972 -0.000000161242 -469.455627037552 -0.000000017580 -469.455627040176 -0.000000002624 -469.455627040228 -0.000000000052 -469.455627040239 -0.000000000012 -469.455627040245 -0.000000000006 -469.455627040 22 4.682507902203e+02 -1.974202775835e+03 5.985647348089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.83796421e+00 1.10865785e+00 -1.78984078e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.012494119 -0.033529083 -0.000023987 0.006883112 0.053636612 0.000004653 -0.007065084 0.025011539 -0.000007544 -0.001131781 -0.032493935 0.000085622 -0.025403024 -0.009382039 0.000025024 0.015014901 0.011773623 0.000050301 0.000514468 0.002534558 -0.000062575 0.007473868 -0.031703629 -0.000066087 0.008810039 0.002722910 0.000016969 -0.004410594 0.007745937 0.000001744 0.003035481 -0.003790856 -0.000004670 0.003095905 0.005127477 0.005071731 0.002578830 -0.002795571 -0.000004769 0.003097998 0.005142456 -0.005086412 0.053636612 0.014165964 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -469.466835670888 -469.467360750241 -0.000525079353 -469.467335803589 0.000024946652 -469.467370159984 -0.000034356394 -469.467365194493 0.000004965490 -469.467371530315 -0.000006335821 -469.467358611159 0.000012919156 -469.467358637590 -0.000000026431 -469.467358550107 0.000000087483 -469.467358666848 -0.000000116740 -469.467358683803 -0.000000016956 -469.467358684075 -0.000000000271 -469.467358684120 -0.000000000045 -469.467358684122 -0.000000000002 -469.467358684 14 4.675426891364e+02 -1.957709099573e+03 5.908159852786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13727215. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 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 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 -18.806190 -18.802071 -14.219952 -14.095737 -14.032590 -10.025032 -9.991246 -9.954011 -9.939294 -1.114945 -0.984310 -0.957776 -0.848099 -0.770469 -0.711302 -0.639221 -0.592705 -0.567538 -0.509482 -0.483945 -0.469042 -0.443643 -0.431627 -0.419743 -0.407754 -0.388135 -0.385973 -0.292811 -0.269314 -0.262734 -0.255142 -0.242961 -0.242947 -0.142240 -0.036047 -0.007558 0.037201 0.059218 0.062598 0.105897 0.113028 0.116948 0.130997 0.144751 0.145746 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13279 0.85877 0.99651 0.93429 1.11924 1.12342 1.03321 0.30902 0.30545 0.35709 1.13277 0.85885 0.98837 0.93774 1.35178 0.86354 1.06728 0.46438 0.19401 0.39427 1.15918 0.83108 0.83912 0.71673 0.98264 1.01794 1.11627 0.11584 0.20902 0.43332 1.15987 0.83024 0.90045 0.74632 0.96639 1.07911 0.84522 -0.01032 0.20524 0.27567 1.15962 0.83057 0.89323 0.61867 0.98989 0.95351 0.98236 0.16069 0.02346 0.30872 1.17444 0.81419 0.76881 0.29946 0.84281 0.89373 0.80780 -0.17506 -0.04754 0.21210 1.17424 0.81440 0.77809 0.19841 0.80110 0.85607 0.92476 -0.04605 0.16111 0.19809 1.17436 0.81422 0.76119 0.52385 0.85310 0.92938 0.82317 0.11447 0.16008 0.24392 1.17415 0.81438 0.72240 0.71974 0.87781 0.93090 0.93865 0.15416 0.22759 0.20870 0.47668 0.16927 0.51214 0.21324 0.50482 0.24711 0.50636 0.23844 0.50482 0.24714 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.169795 -0.252983 -0.421151 0.001819 0.079286 0.409273 0.139788 -0.397730 -0.768486 0.354055 0.274612 0.248073 0.255197 0.248041 0.00000 2.72201990e+00 1.01971430e+00 -3.30027215e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9187 2.5919 -0.0008 7.3882 -53.2285 -53.6931 -51.4758 1.7078 0.0018 -0.0013 -0.4294 -0.8940 1.3233 1.7078 0.0018 -0.0013 41.4386 5.1647 0.0045 14.7774 -3.6340 -0.0019 -9.3849 1.0806 -0.0001 -0.0017 -1180.2354 -343.6073 -54.5740 -3.8920 0.0130 -7.4956 0.0048 0.0094 0.0164 -254.4636 -201.7135 -66.6705 0.0041 0.0022 2.3700 0 -469.4673587 9.452E-9 1.285E-4 -0.3192118,-0.6646621,0.9838739,1.2696781,0.0013167,-0.0009563 C01 [X(C4H5N3O2)] 2.7220199 1.0197143 -0.00033 @ 0.000122007 0.000145836 -0.000035347 0.000012833 0.000271894 -0.000035310 0.000302211 0.000117424 -0.000011990 -0.000036268 -0.000038212 0.000019455 -0.000041668 -0.000537308 0.000097454 -0.000195175 0.000201144 0.000020067 -0.000199595 0.000036565 -0.000028891 0.000026151 -0.000187540 -0.000027992 0.000007307 -0.000088949 0.000003265 -0.000040466 0.000026381 0.000000460 0.000004502 0.000000599 -0.000000941 0.000018960 0.000036413 0.000023986 0.000001494 -0.000018608 0.000000366 0.000017707 0.000034361 -0.000024582 122.0617 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000021274 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28121.inp" -scrdir="/scratch/" chk=000021274-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 000021274 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 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 (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| 0.000537 0.000129 0.001562 0.000650 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -5.217214e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 429.8830516391 100 236 100 33 33 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.300495 0.000000 3.609020 2.682994 0.000000 2.909046 3.611301 2.272689 0.000000 1.282728 1.309190 2.445940 2.507491 0.000000 4.596313 4.052869 1.392038 2.319614 3.606016 0.000000 2.358106 2.324728 1.389269 1.344875 1.443030 2.241001 0.000000 4.227320 4.434179 2.219361 1.392099 3.580942 1.415096 2.160983 0.000000 6.039450 5.177807 2.549715 3.789255 4.966023 1.497991 3.684797 2.658648 0.000000 3.966379 2.407098 1.021740 3.236257 2.692984 2.185620 2.131006 3.223814 2.905353 0.000000 5.071267 5.499867 3.281840 2.163679 4.575544 2.249705 3.196077 1.087665 3.085507 4.266586 0.000000 6.410972 5.334691 2.902307 4.386578 5.283273 2.167725 4.122302 3.371283 1.105796 3.021469 3.838103 0.000000 6.708054 6.115744 3.436320 4.144853 5.745032 2.139050 4.366436 2.813269 1.101432 3.943145 2.828512 1.782563 0.000000 6.410845 5.334214 2.901875 4.386749 5.282902 2.167742 4.122116 3.371755 1.105791 3.020669 3.838874 1.786104 1.782570 0.000000 C4H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:9,8,6,7,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3C3CHHHHH/rB:;;;s1s2;s3;s3s4s5;s4s6;s6;s3;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;; 4.1137303 1.0977658 0.8713324 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= 2080 NPrTT= 10935 LenC2= 1986 LenP2D= 7449. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 2.53D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 99 99 99 99 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.166635320699 -469.250218539699 -0.083583219000 -469.307244782678 -0.057026242979 -467.862851000029 1.444393782649 -469.252778864448 -1.389927864419 -469.437123384128 -0.184344519681 -469.429665562941 0.007457821188 -469.465052681569 -0.035387118629 -469.467053937607 -0.002001256038 -469.467346147407 -0.000292209799 -469.467362731977 -0.000016584570 -469.467364142484 -0.000001410507 -469.467362250664 0.000001891820 -469.467362223308 0.000000027357 -469.467362245463 -0.000000022155 -469.467362291228 -0.000000045765 -469.467362318402 -0.000000027174 -469.467362319060 -0.000000000658 -469.467362319138 -0.000000000079 -469.467362319143 -0.000000000005 -469.467362319143 0.000000000000 -469.467362319 21 4.675426687252e+02 -1.957709024525e+03 5.908159418420e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13727379. IVT= 49942 IEndB= 49942 NGot= 402653184 MDV= 389849468 LenX= 389849468 LenY= 389839027 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 402652940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13716667. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 4.66D+02 1.95D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 3.33D+02 5.58D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 1.07D+00 1.71D-01. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 1.71D-03 6.25D-03. 35 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 3.14D-07 8.80D-05. 10 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 6.25D-11 1.37D-06. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 9.71D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 215 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.239 -0.915 77.613 0.000 0.005 34.162 264.519 5.586 214.196 0.004 0.015 50.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.600S 2017-04-26T11:47:12.000+02:00 -18.80619 -18.80207 -14.21995 -14.09574 -14.03259 -10.02503 -9.99125 -9.95401 -9.93929 -1.11495 -0.98431 -0.95778 -0.84810 -0.77047 -0.71130 -0.63922 -0.59271 -0.56754 -0.50948 -0.48394 -0.46904 -0.44364 -0.43163 -0.41974 -0.40775 -0.38814 -0.38597 -0.29281 -0.26931 -0.26273 -0.25514 -0.24296 -0.24295 -0.14224 -0.03605 -0.00756 0.03720 0.05922 0.06260 0.10590 0.11303 0.11695 0.13100 0.14475 0.14574 0.16988 0.19676 0.21276 0.21313 0.24247 0.26362 0.27723 0.28575 0.30823 0.33677 0.34498 0.35376 0.36338 0.38485 0.43085 0.44464 0.49853 0.50900 0.51575 0.52021 0.52785 0.56408 0.57106 0.60118 0.63812 0.67747 0.72502 0.73443 0.73788 0.75738 0.80342 0.82448 0.83507 0.87300 0.89631 0.95909 1.02440 1.02949 1.06624 1.19525 1.23812 1.25092 1.33032 1.44118 1.56320 1.72220 22.34950 22.39945 22.57027 22.61173 31.30490 31.40657 31.49118 41.44760 41.53884 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.169794 -0.252989 -0.421174 0.001811 0.079295 0.409286 0.139797 -0.397722 -0.768487 0.354054 0.274607 0.248074 0.255200 0.248042 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.169794 -0.252989 -0.067120 0.001811 0.079295 0.409286 0.139797 -0.123115 -0.017172 0.00000 -2.73847621e+00 -9.74672189e-01 -3.29238927e-04 1.18239409e+02 -9.15497015e-01 7.76126296e+01 1.76299179e-04 4.83222667e-03 3.41619961e+01 -2.2061 0.0003 0.0005 0.0006 6.6920 7.3970 82.6636 106.7713 155.9844 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 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 82.6588 106.7591 155.9841 180.6310 290.2143 329.3489 412.1240 525.9797 612.5133 645.1254 658.0416 702.2686 747.3929 759.3002 838.5816 947.3950 983.6998 1009.5916 1044.5589 1119.4040 1170.0782 1216.1024 1281.3562 1355.8792 1359.4370 1395.1297 1412.8989 1415.0056 1468.2488 1476.1517 1543.9313 2985.6019 3062.3590 3108.8592 3235.0165 3566.1623 4.6993 1.1509 4.8572 5.3263 4.3554 3.6171 7.7813 7.7731 7.6620 3.5831 4.7746 11.3731 12.1984 1.1548 1.3185 4.8778 1.5126 4.3999 1.4870 2.8576 2.4544 2.4746 2.5983 5.0192 6.0747 2.7482 8.9003 1.6683 1.0424 1.1528 4.4004 1.0387 1.0984 1.0972 1.0993 1.0819 0.0189 0.0077 0.0696 0.1024 0.2161 0.2312 0.7787 1.2670 1.6936 0.8786 1.2181 3.3047 4.0147 0.3923 0.5463 2.5795 0.8624 2.6423 0.9559 2.1098 1.9798 2.1563 2.5135 5.4366 6.6144 3.1516 10.4683 1.9680 1.3240 1.4800 6.1801 5.4550 6.0689 6.2478 6.7780 8.1064 1.5342 0.0888 1.7099 2.4719 0.5349 1.0795 1.0822 0.2745 0.2145 12.5649 2.3157 3.4634 19.3095 97.4750 42.9189 9.6464 6.3518 15.7760 9.5673 45.7423 101.4956 196.4454 38.3830 32.6709 136.0377 76.0767 24.3789 54.1308 17.7249 9.1387 58.8667 19.3235 12.7383 8.4136 3.9434 83.1038 8 8 7 7 7 6 6 6 6 1 1 1 1 1 0.00 0.00 0.34 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 -0.16 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