Gaussian 09 GINC-KIMIK2032 CBGUSER 000224269 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 214.11399999999992 0 1 AuxInfo=1/0/N:10,11,14,15,13,8,12,16,9,7,5,6,2,1,3,4/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:25O1O1O1O1NNNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4;;;s1s5s8;s8;s8;s6;s5;s10s12;s11s12;s2s7s13;s10;s11;s13;s13;s5;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3015.inp" -scrdir="/scratch/" chk=000224269.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000224269 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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 R23 R24 R25 1 2 3 4 5 5 5 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 9 16 6 6 9 13 21 12 16 24 25 9 10 11 14 17 15 18 14 15 16 19 20 22 23 1.2175 1.2195 1.2194 1.2194 1.4011 1.4741 1.0231 1.4851 1.3888 1.0108 1.0038 1.5043 1.401 1.4012 1.3961 1.0934 1.3961 1.0934 1.4023 1.4025 1.5305 1.1206 1.1169 1.0962 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 13 3 3 4 16 16 24 9 9 10 1 1 5 8 8 14 8 8 15 6 6 14 5 5 5 16 16 19 10 10 12 11 11 12 2 2 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 21 21 4 12 12 24 25 25 10 11 11 5 8 8 14 17 17 15 18 18 14 15 15 16 19 20 19 20 20 12 22 22 12 23 23 7 13 13 119.206 121.1748 114.8583 125.0679 117.4663 117.4656 119.4418 123.6707 116.2016 118.7326 120.2052 121.0346 121.6249 123.9348 114.3111 119.6835 120.066 120.247 119.643 120.5705 119.7832 119.2063 119.212 121.5814 109.4989 109.7375 109.2055 112.1678 109.5829 106.576 119.0096 120.9942 119.9959 119.045 120.9643 119.9907 120.817 122.8749 116.2685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 13 13 21 21 9 9 9 21 21 21 3 3 4 4 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 8 8 18 18 6 6 15 15 6 6 14 14 5 5 19 19 20 20 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 13 13 13 13 13 13 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 16 1 8 1 8 16 19 20 16 19 20 14 15 14 15 2 13 2 13 1 5 1 5 14 17 14 17 15 18 15 18 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 2 7 2 7 2 7 -13.3495 170.628 -167.6528 16.3246 -108.4161 15.1094 131.5928 47.4499 170.9754 -72.5412 -0.526 179.6505 179.5869 -0.2366 3.5105 -178.7143 173.6485 -8.5763 -56.7243 119.1934 121.3854 -62.6969 178.6427 -0.6744 0.5493 -178.7679 -178.4076 0.9358 -0.342 179.0013 -0.2485 179.9567 179.0674 -0.7274 -0.1589 179.8345 -179.5074 0.4859 179.9257 -0.2774 -0.2551 179.5418 -179.7206 0.286 0.4602 -179.5332 -19.3275 162.9475 -141.409 40.866 100.4323 -77.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 150 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5650 LenP2D= 18986. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.09D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00086 0.00138 0.00280 0.00567 0.01066 0.01617 0.01660 0.01691 0.01803 0.01905 0.02016 0.02086 0.02091 0.02103 0.02109 0.02120 0.02164 0.03718 0.04326 0.05399 0.06560 0.08977 0.09212 0.12846 0.15056 0.15606 0.15873 0.15977 0.16019 0.16087 0.16146 0.21117 0.21956 0.22807 0.23357 0.23618 0.23834 0.24717 0.24992 0.25003 0.25439 0.25722 0.27563 0.28423 0.31245 0.31661 0.31871 0.32240 0.33809 0.34094 0.34167 0.34426 0.34884 0.36648 0.41448 0.41979 0.43332 0.44569 0.45514 0.45825 0.46052 0.46655 0.47041 0.47757 0.48693 0.76849 0.94924 0.95655 0.96392 RFO step: Lambda=-2.53476419D-09. 1 2 3 0.00242277 0.00000283 0.00000000 0.00000180 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.40999 2.39771 2.43931 2.44027 2.59893 2.75331 1.94132 2.80763 2.59914 1.92737 1.92549 2.85671 2.68157 2.68465 2.65704 2.06787 2.66029 2.06947 2.66865 2.66739 2.90870 2.09395 2.09452 2.06527 2.06521 2.11152 2.17597 1.99463 2.16601 2.05855 2.05862 2.07087 2.13361 2.07870 2.03758 2.16141 2.08411 2.11885 2.11831 2.04602 2.10865 2.05573 2.11879 2.10392 2.11679 2.06228 2.07797 2.07403 2.13118 1.87719 1.93379 1.93322 1.93162 1.93207 1.85679 2.06778 2.12906 2.08635 2.07067 2.12688 2.08563 2.14703 2.11826 2.01790 -0.01042 3.13641 3.07878 -0.05757 3.11495 -1.05496 1.00146 0.02063 2.13390 -2.09287 0.00058 -3.13615 -3.14055 0.00590 -0.00085 3.14043 -3.14025 0.00103 -0.17118 2.96517 2.95668 -0.19016 3.13934 0.00368 0.01085 -3.12481 -3.13617 -0.01585 -0.00866 3.11166 -0.00439 3.13830 3.13105 -0.00944 0.00014 3.13861 -3.12083 0.01764 -3.14100 -0.00048 -0.00443 3.13609 -3.14007 0.00458 0.00654 -3.13200 -0.00580 3.13610 -2.12044 1.02146 2.10841 -1.03287 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00007 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00009 0.00002 0.00004 0.00003 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 -0.00009 0.00009 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00020 -0.00013 -0.00119 -0.00112 -0.00045 -0.00045 -0.00047 0.00044 0.00044 0.00043 -0.00007 0.00002 -0.00006 0.00003 -0.00002 -0.00001 0.00004 0.00004 -0.00317 -0.00324 -0.00344 -0.00351 -0.00007 0.00004 0.00020 0.00030 0.00013 -0.00026 -0.00015 -0.00054 -0.00009 -0.00006 -0.00020 -0.00017 0.00000 -0.00006 0.00038 0.00031 0.00002 0.00000 -0.00007 -0.00009 0.00003 0.00009 0.00011 0.00017 -0.00014 -0.00014 -0.00013 -0.00014 -0.00013 -0.00014 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00011 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00003 0.00004 -0.00004 -0.00003 -0.00003 -0.00003 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00009 0.00008 0.00010 0.00008 0.00010 0.00008 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00009 0.00002 0.00005 0.00003 -0.00007 -0.00002 0.00005 -0.00003 -0.00001 -0.00010 0.00010 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00020 -0.00013 -0.00119 -0.00113 -0.00055 -0.00058 -0.00058 0.00035 0.00032 0.00032 -0.00009 0.00000 -0.00007 0.00002 -0.00001 0.00001 0.00007 0.00009 -0.00320 -0.00327 -0.00347 -0.00354 -0.00006 0.00004 0.00019 0.00030 0.00013 -0.00027 -0.00015 -0.00054 -0.00008 -0.00006 -0.00020 -0.00017 0.00000 -0.00006 0.00038 0.00032 0.00001 -0.00001 -0.00007 -0.00010 0.00003 0.00009 0.00012 0.00017 -0.00004 -0.00006 -0.00003 -0.00005 -0.00004 -0.00006 2.40998 2.39770 2.43931 2.44027 2.59895 2.75331 1.94133 2.80762 2.59915 1.92737 1.92549 2.85668 2.68156 2.68465 2.65705 2.06787 2.66028 2.06947 2.66865 2.66740 2.90870 2.09394 2.09452 2.06527 2.06522 2.11152 2.17589 1.99467 2.16602 2.05855 2.05862 2.07087 2.13361 2.07869 2.03764 2.16132 2.08414 2.11889 2.11833 2.04595 2.10863 2.05578 2.11875 2.10391 2.11669 2.06239 2.07797 2.07402 2.13118 1.87720 1.93379 1.93321 1.93160 1.93210 1.85679 2.06778 2.12905 2.08636 2.07067 2.12689 2.08562 2.14704 2.11827 2.01788 -0.01062 3.13628 3.07759 -0.05870 3.11440 -1.05553 1.00088 0.02097 2.13422 -2.09255 0.00050 -3.13616 -3.14061 0.00592 -0.00086 3.14044 -3.14018 0.00111 -0.17438 2.96191 2.95321 -0.19369 3.13927 0.00372 0.01104 -3.12451 -3.13604 -0.01612 -0.00881 3.11112 -0.00447 3.13824 3.13086 -0.00961 0.00014 3.13855 -3.12045 0.01796 -3.14099 -0.00049 -0.00451 3.13600 -3.14003 0.00467 0.00666 -3.13183 -0.00584 3.13604 -2.12047 1.02141 2.10837 -1.03293 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.009687 0.002423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.709239e-08 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 R23 R24 R25 1 2 3 4 5 5 5 6 7 7 7 8 8 8 10 10 11 11 12 12 13 13 13 14 15 9 16 6 6 9 13 21 12 16 24 25 9 10 11 14 17 15 18 14 15 16 19 20 22 23 1.2753 1.2688 1.2908 1.2913 1.3753 1.457 1.0273 1.4857 1.3754 1.0199 1.0189 1.5117 1.419 1.4207 1.406 1.0943 1.4078 1.0951 1.4122 1.4115 1.5392 1.1081 1.1084 1.0929 1.0929 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 9 9 13 3 3 4 16 16 24 9 9 10 1 1 5 8 8 14 8 8 15 6 6 14 5 5 5 16 16 19 10 10 12 11 11 12 2 2 7 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 13 21 21 4 12 12 24 25 25 10 11 11 5 8 8 14 17 17 15 18 18 14 15 15 16 19 20 19 20 20 12 22 22 12 23 23 7 13 13 120.9812 124.6741 114.2839 124.1034 117.9462 117.9503 118.6524 122.2469 119.1006 116.7446 123.8399 119.4109 121.4009 121.37 117.2284 120.8168 117.7848 121.3975 120.5459 121.2831 118.1602 119.0588 118.8331 122.1074 107.5552 110.7981 110.7652 110.6736 110.6997 106.3861 118.4748 121.9859 119.5393 118.6409 121.8611 119.4977 123.0157 121.3674 115.6169 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 13 13 21 21 9 9 9 21 21 21 3 3 4 4 24 24 25 25 10 10 11 11 9 9 11 11 9 9 10 10 8 8 17 17 8 8 18 18 6 6 15 15 6 6 14 14 5 5 19 19 20 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 9 9 9 9 13 13 13 13 13 13 12 12 12 12 16 16 16 16 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 16 16 16 16 16 1 8 1 8 16 19 20 16 19 20 14 15 14 15 2 13 2 13 1 5 1 5 14 17 14 17 15 18 15 18 12 22 12 22 12 23 12 23 10 22 10 22 11 23 11 23 2 7 2 7 2 -0.5972 179.7032 176.401 -3.2986 178.4736 -60.4445 57.3794 1.1817 122.2636 -119.9125 0.0334 -179.6883 -179.94 0.3382 -0.0485 179.9334 -179.9231 0.0588 -9.8077 169.892 169.4052 -10.8951 179.8709 0.2109 0.6214 -179.0386 -179.6892 -0.9082 -0.4961 178.2849 -0.2514 179.8113 179.3962 -0.5411 0.0082 179.8291 -178.8102 1.0107 -179.9661 -0.0273 -0.2539 179.685 -179.9125 0.2623 0.3746 -179.4506 -0.3323 179.6855 -121.4922 58.5256 120.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 214.11399999999992 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5.156436 4.561953 0.000000 2.770229 3.180361 9.137774 9.043759 2.120469 8.418432 2.770271 4.192999 2.773025 5.129518 4.953704 6.946835 1.108371 6.462170 6.323439 2.191744 4.995571 4.739976 1.774611 0.000000 3.258956 2.119886 7.388296 6.747671 1.027304 6.406298 3.775737 2.698707 2.134089 4.087032 2.648447 5.019468 2.099831 5.078960 4.004111 2.403292 4.578812 2.044611 2.855110 2.843026 0.000000 4.896779 8.234319 2.434357 3.976864 5.880884 2.695184 9.539601 3.458074 4.686303 2.190741 3.929678 2.170373 7.143669 1.092892 3.450221 8.287760 2.555072 5.024190 7.396964 7.279927 6.119188 0.000000 5.867882 6.167045 3.970575 2.425643 5.035229 2.689073 8.224047 3.457724 4.773332 3.925544 2.190978 2.169303 6.463249 3.449995 1.092864 6.854900 5.019407 2.501809 6.953164 7.063866 4.508521 4.333893 0.000000 6.194357 2.561365 11.782025 11.052889 4.483483 10.796567 1.019923 6.926236 5.771881 8.202094 7.032103 9.416452 3.407702 9.371090 8.359004 2.068153 8.362563 6.261575 3.729262 3.732839 4.397462 10.353310 8.702279 0.000000 5.164019 3.243844 11.479480 11.083573 4.039978 10.630673 1.018926 6.464059 5.087015 7.574806 6.917140 9.175796 2.637569 8.873728 8.315965 2.103681 7.518676 6.365718 2.674873 2.682661 4.365100 9.762874 8.860397 1.757640 0.000000 1.5014359 0.1896209 0.1689156 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= 172 172 172 172 172 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6555 NPrTT= 34293 LenC2= 5588 LenP2D= 18715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -812.016194386422 -812.040316121136 -0.024121734714 -809.705969367766 2.334346753370 -812.166056852054 -2.460087484288 -812.406204570074 -0.240147718020 -812.437927314994 -0.031722744920 -812.450112612845 -0.012185297850 -812.452265576015 -0.002152963170 -812.452437825636 -0.000172249621 -812.452661733645 -0.000223908010 -812.452724232379 -0.000062498734 -812.452804442963 -0.000080210584 -812.452823570292 -0.000019127329 -812.452825516563 -0.000001946271 -812.452876918998 -0.000051402435 -812.452877072839 -0.000000153841 -812.452877043834 0.000000029005 -812.452877144127 -0.000000100293 -812.452877150961 -0.000000006835 -812.452877151527 -0.000000000565 -812.452877151700 -0.000000000173 -812.452877151731 -0.000000000031 -812.452877151753 -0.000000000022 -812.452877152 23 8.098037803889e+02 -3.936656373720e+03 1.296622231602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79538300e+00 3.65234043e-01 -5.46695754e-01 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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019561989 0.057537592 0.037686954 0.036407188 -0.057620440 0.001613940 0.063947101 0.066592089 -0.028975975 0.018943297 -0.089887439 0.030626048 -0.009154498 0.001626885 0.006863661 -0.068960356 0.019250363 -0.001325447 0.005624022 0.003010825 -0.001613916 -0.013957858 0.002972973 -0.000915204 0.013545162 -0.050873098 -0.041333666 0.001370783 0.008959894 -0.000583634 -0.004022365 -0.007409631 0.001012481 -0.007784902 0.001449430 0.000239599 0.001904544 0.013145447 -0.008092574 0.011315135 0.008059368 -0.003864874 0.007395991 -0.012711302 0.004180244 -0.040666056 0.042322425 0.002619985 -0.000722215 0.000248165 0.000144246 -0.001368008 -0.000516651 0.000148538 0.006327881 -0.009142089 -0.003483814 0.000255402 -0.002143351 0.005226309 0.003381980 0.000366329 0.000299682 -0.000404924 -0.002303732 0.000546602 0.000830343 0.002156432 -0.000689669 -0.000809036 -0.009625909 0.001343295 -0.003836623 0.014535425 -0.001672809 0.089887439 0.024044762 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -812.481246515515 -812.481307674145 -0.000061158631 -812.481307969251 -0.000000295105 -812.481307885246 0.000000084005 -812.481308079059 -0.000000193814 -812.481308084245 -0.000000005185 -812.481308085801 -0.000000001556 -812.481308085916 -0.000000000115 -812.481308085915 0.000000000001 -812.481308085908 0.000000000007 -812.481308086 10 8.088721721519e+02 -3.899276769582e+03 1.278563501389e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 V V V V V V V V V V V V V V V -18.804624 -18.804469 -18.770973 -18.746898 -14.215125 -14.056652 -14.044233 -10.042074 -10.019254 -9.984063 -9.970374 -9.953868 -9.946973 -9.946568 -9.944093 -9.936928 -1.113762 -0.984565 -0.960757 -0.958491 -0.864267 -0.863275 -0.825205 -0.754754 -0.714995 -0.700693 -0.656048 -0.588353 -0.584746 -0.561314 -0.548832 -0.532332 -0.512365 -0.487503 -0.472652 -0.461533 -0.452534 -0.444480 -0.437876 -0.429192 -0.418459 -0.409545 -0.389386 -0.385894 -0.372103 -0.362862 -0.354251 -0.339301 -0.333407 -0.273946 -0.265918 -0.263952 -0.260887 -0.260557 -0.246719 -0.242369 -0.234713 -0.219059 -0.145329 -0.081206 -0.071170 -0.055789 -0.001868 0.021796 0.042209 0.063687 0.071428 0.084180 0.086465 0.100125 0.119355 0.134082 0.138582 0.143051 0.149871 0.162269 0.166996 0.176704 0.180722 0.198171 0.203691 0.215724 0.228767 0.236753 0.252917 0.256197 0.263360 0.278192 0.279173 0.301554 0.306023 0.312551 0.318098 0.322486 0.330115 0.336895 0.342881 0.351089 0.364068 0.368516 0.381609 0.383753 0.388207 0.404761 0.425965 0.433387 0.442889 0.462017 0.467191 0.471975 0.478853 0.493440 0.498247 0.508457 0.532569 0.540416 0.553677 0.578776 0.584094 0.592628 0.604980 0.637510 0.651835 0.671203 0.676678 0.687132 0.715427 0.723668 0.742779 0.754986 0.761738 0.794931 0.802623 0.821532 0.848803 0.869340 0.878331 0.882162 0.893555 0.905767 0.918332 0.939291 0.974913 1.018275 1.025480 1.033353 1.054730 1.060183 1.083684 1.112724 1.204880 1.239988 1.264219 1.327929 1.338221 1.369571 1.430087 1.441039 1.540206 1.623666 1.689450 1.739174 22.241890 22.384848 22.478222 22.541467 22.552129 22.559634 22.631040 22.689979 22.746909 31.337241 31.412982 31.488361 41.444453 41.505903 41.549596 41.550239 29.116749 29.116854 29.117881 29.117764 22.046834 22.045891 22.044682 15.958648 15.956973 15.954734 15.956982 15.953786 15.954381 15.954157 15.954073 15.954079 2.498320 2.451230 2.439201 2.819899 2.121550 2.188192 1.584186 1.809474 1.636054 1.715650 1.942626 1.662557 1.737858 1.709283 1.671770 1.371734 1.537892 2.199021 1.708140 1.826461 1.059504 1.663355 1.962528 1.708394 1.590462 1.217349 1.534137 1.862924 2.004021 1.321635 1.969369 1.410524 1.562568 2.237766 1.954192 1.451138 1.596488 2.217565 2.303193 2.588856 1.967963 2.416590 2.392635 2.005047 1.440145 2.136061 2.062126 1.350603 1.952771 2.379504 1.273383 1.887622 1.301927 1.733356 1.748817 1.610060 1.850599 1.679772 2.104732 1.866602 1.680022 1.686648 1.890759 1.917816 1.875493 1.483645 1.751931 1.559985 1.571487 1.359526 1.841113 1.879602 1.372555 1.862147 1.366971 1.417703 1.662865 1.460313 1.634811 2.067433 1.742296 2.147446 1.902599 1.716012 1.510586 2.241025 2.184931 2.238840 2.422032 1.582059 2.635897 2.960831 1.951823 1.738218 2.828057 2.425645 2.304971 2.519088 1.998536 2.698787 2.247765 2.194242 2.431210 3.244340 2.546418 2.055391 2.448274 2.629174 2.384211 2.556114 2.343965 2.429904 2.404910 2.490884 2.782402 2.623872 2.761270 2.280704 2.501278 2.964988 2.957108 2.771778 2.786732 2.918464 2.787969 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85919 0.97184 0.86432 1.30510 1.03917 1.03040 0.45320 0.23896 0.38941 1.13252 0.85921 0.97296 0.85954 1.24691 1.09053 1.03971 0.42419 0.25954 0.39207 1.13277 0.85882 0.99197 0.93089 1.14744 1.09996 1.03704 0.32967 0.31306 0.36139 1.13277 0.85882 0.99180 0.93033 1.35356 0.90360 1.02772 0.44174 0.20780 0.35672 1.15913 0.83115 0.82369 0.71188 0.94344 1.00673 1.17134 0.11020 0.17210 0.47499 1.15967 0.83046 0.89544 0.64577 1.00170 0.94712 0.95823 0.16907 0.07529 0.29062 1.15912 0.83131 0.82641 0.72182 0.96500 0.99904 1.18162 0.16748 0.21481 0.53156 1.17440 0.81384 0.75832 0.48731 0.90646 0.90919 0.77338 -0.05986 -0.23647 0.17609 1.17450 0.81404 0.78897 0.23063 0.90013 0.85151 0.74836 0.07638 0.06026 0.17769 1.17439 0.81400 0.75443 0.58124 0.91233 0.94651 0.74964 0.01635 0.16978 0.21196 1.17437 0.81402 0.75013 0.57657 0.93064 0.91079 0.77316 0.10952 0.05413 0.22129 1.17442 0.81399 0.77141 0.35762 0.78252 0.93855 0.84539 -0.07610 -0.18408 0.18636 1.17423 0.81429 0.73315 0.64287 0.78410 0.91412 0.97105 0.06601 0.10735 0.22249 1.17438 0.81403 0.75486 0.57260 0.95432 0.90693 0.75400 0.12578 0.09641 0.20682 1.17438 0.81403 0.75488 0.56291 0.91502 0.94035 0.75955 0.08705 0.15916 0.20739 1.17458 0.81417 0.79283 0.23694 0.85719 0.88915 0.71997 0.05871 0.08333 0.15934 0.50666 0.20483 0.51566 0.25345 0.50570 0.22582 0.50512 0.22545 0.47902 0.16114 0.50617 0.20450 0.50610 0.20496 0.48540 0.16515 0.49081 0.17750 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 23 24 25 O O O O N N N C C C C C C C C C H H H H H H H H H -0.284111 -0.277171 -0.203004 -0.204866 -0.404647 0.026629 -0.598164 0.297346 0.177528 -0.330629 -0.314623 0.389916 -0.429673 -0.360119 -0.374729 0.213779 0.288508 0.230890 0.268479 0.269427 0.359843 0.289326 0.288937 0.349447 0.331681 0.00000 -3.42167466e+00 1.34027246e-01 -6.12874379e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.6970 0.3407 -0.1558 8.7051 -78.5289 -102.4085 -92.6476 3.1358 0.5822 -0.0717 12.6661 -11.2135 -1.4526 3.1358 0.5822 -0.0717 -482.9467 -4.1857 31.9086 24.6493 43.5058 -5.0864 8.7203 0.6591 11.2692 -0.4741 -5234.7512 -916.2875 -141.3928 111.4148 17.8821 8.1489 66.8995 -58.3709 69.5940 -1272.9175 -1090.0940 -163.7380 40.2079 -39.6694 -19.8552 0 -812.4813081 5.1E-9 3.107E-6 9.4169715,-8.3369782,-1.0799932,2.3313662,0.4328618,-0.0532828 C01 [X(C9H9N3O4)] -3.4216747 0.1340272 -0.0612874 @ 0.000000617 -0.000003462 -0.000001161 -0.000002830 0.000007212 0.000000006 -0.000001299 -0.000002118 0.000002338 -0.000002946 -0.000002243 0.000003899 -0.000005011 0.000001630 -0.000001057 -0.000000526 -0.000003864 0.000003962 -0.000002025 0.000004476 -0.000001379 0.000000698 0.000001157 0.000000431 -0.000000791 0.000002330 -0.000002270 -0.000001179 -0.000002941 -0.000000757 0.000007735 -0.000003301 -0.000000233 0.000004756 0.000003033 -0.000000031 0.000001377 0.000000450 -0.000000605 0.000003462 -0.000006085 0.000001449 -0.000009656 -0.000002400 0.000003071 0.000005669 -0.000004416 -0.000002024 0.000001115 -0.000001270 -0.000001126 0.000003528 -0.000000552 0.000005903 -0.000000280 0.000001798 -0.000002561 0.000001581 0.000001829 -0.000002749 -0.000002985 0.000005828 -0.000003397 0.000000747 -0.000001855 0.000000424 -0.000000278 -0.000001211 0.000003050 -0.000001149 0.000003316 -0.000001450 -0.000000328 0.000002658 -0.000003731 214.11399999999992 AuxInfo=1/0/N:10,11,14,15,13,8,12,16,9,7,5,6,2,1,3,4/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:25O1O1O1O1NNNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4;;;s1s5s8;s8;s8;s6;s5;s10s12;s11s12;s2s7s13;s10;s11;s13;s13;s5;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000224269 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9N3O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:10,11,14,15,13,8,12,16,9,7,5,6,2,1,3,4/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:25O1O1O1O1NNNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4;;;s1s5s8;s8;s8;s6;s5;s10s12;s11s12;s2s7s13;s10;s11;s13;s13;s5;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1130.inp" -scrdir="/scratch/" chk=000224269-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000224269 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 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 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| 0.000085 0.000027 0.104530 0.034379 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.208299e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 999.3598192723 178 420 178 58 58 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 25 25 25 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 0 0 0 214.11399999999992 AuxInfo=1/0/N:10,11,14,15,13,8,12,16,9,7,5,6,2,1,3,4/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:25O1O1O1O1NNNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4;;;s1s5s8;s8;s8;s6;s5;s10s12;s11s12;s2s7s13;s10;s11;s13;s13;s5;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.883239 0.000000 7.005722 9.411207 0.000000 7.385422 8.534348 2.281008 0.000000 2.312038 2.656795 7.448645 7.111770 0.000000 6.511690 8.358668 1.290826 1.291337 6.594975 0.000000 5.226200 2.324514 11.090004 10.516879 3.679060 10.163595 0.000000 2.432871 4.816015 5.029412 5.027133 2.465598 4.292126 6.144460 0.000000 1.275311 4.025372 6.492129 6.522680 1.375293 5.801660 4.897953 1.511708 0.000000 2.826955 6.193113 4.183315 4.803106 3.725373 3.779944 7.365860 1.419024 2.495914 0.000000 3.728997 4.636512 4.805432 4.180466 2.941256 3.780523 6.404188 1.420656 2.587554 2.451904 0.000000 5.059477 7.039725 2.381425 2.381902 5.135947 1.485734 8.743761 2.806395 4.316146 2.421695 2.424687 0.000000 2.794400 2.451985 8.851435 8.568244 1.456990 8.036297 2.468107 3.828906 2.465193 4.955541 4.394177 6.567877 0.000000 4.230854 7.191142 2.778176 3.654100 4.913919 2.497969 8.589400 2.456598 3.806724 1.406046 2.837166 1.412190 6.238802 0.000000 4.884626 5.893467 3.651014 2.773378 4.345212 2.494503 7.774851 2.456204 3.867725 2.833082 1.407767 1.411523 5.800063 2.470958 0.000000 4.291051 1.268814 9.750221 9.142030 2.417618 8.801742 1.375405 4.859044 3.730423 6.138918 5.039404 7.393842 1.539218 7.305902 6.403177 0.000000 2.441330 6.602949 4.867631 5.787754 3.993984 4.679443 7.455486 2.158409 2.637208 1.094269 3.429943 3.428067 4.995398 2.185754 3.926771 6.342511 0.000000 4.103292 3.780819 5.762756 4.816510 2.667343 4.645767 5.738476 2.198472 2.849193 3.454293 1.095116 3.409468 4.030523 3.931913 2.153191 4.370720 4.343941 0.000000 2.817034 3.183471 9.191490 9.004782 2.120645 8.426235 2.765191 4.202682 2.793500 5.224733 4.867439 6.954814 1.108069 6.540499 6.256835 2.191184 5.156437 4.561952 0.000000 2.770229 3.180361 9.137774 9.043760 2.120469 8.418433 2.770271 4.192999 2.773025 5.129518 4.953704 6.946836 1.108372 6.462171 6.323440 2.191744 4.995572 4.739977 1.774612 0.000000 3.258956 2.119886 7.388295 6.747670 1.027305 6.406298 3.775737 2.698707 2.134090 4.087032 2.648447 5.019468 2.099831 5.078960 4.004111 2.403292 4.578812 2.044610 2.855110 2.843028 0.000000 4.896779 8.234320 2.434356 3.976864 5.880884 2.695184 9.539601 3.458074 4.686303 2.190741 3.929678 2.170373 7.143669 1.092892 3.450221 8.287760 2.555072 5.024190 7.396965 7.279927 6.119189 0.000000 5.867881 6.167045 3.970575 2.425643 5.035229 2.689073 8.224047 3.457724 4.773332 3.925544 2.190979 2.169303 6.463249 3.449995 1.092864 6.854900 5.019408 2.501809 6.953163 7.063867 4.508521 4.333893 0.000000 6.194357 2.561364 11.782025 11.052889 4.483483 10.796567 1.019923 6.926236 5.771881 8.202094 7.032103 9.416452 3.407702 9.371090 8.359004 2.068154 8.362563 6.261575 3.729262 3.732839 4.397462 10.353310 8.702278 0.000000 5.164019 3.243843 11.479480 11.083573 4.039977 10.630673 1.018926 6.464059 5.087015 7.574806 6.917140 9.175796 2.637569 8.873727 8.315966 2.103681 7.518677 6.365718 2.674873 2.682661 4.365100 9.762874 8.860397 1.757640 0.000000 C9H9N3O4 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 0 0 0 214.11399999999992 AuxInfo=1/0/N:10,11,14,15,13,8,12,16,9,7,5,6,2,1,3,4/E:(1,2)(3,4)(15,16)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,13.1,14.1,15.1,16.1/rA:25O1O1O1O1NNNC3C3C3C3C3CC3C3C3HHHHHHHHH/rB:;;;;s3s4;;;s1s5s8;s8;s8;s6;s5;s10s12;s11s12;s2s7s13;s10;s11;s13;s13;s5;s14;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.5014361 0.1896209 0.1689156 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= 6555 NPrTT= 34293 LenC2= 5588 LenP2D= 18715. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 5.80D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 171 171 171 171 171 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -812.020937446046 -812.035794822755 -0.014857376709 -809.942636400690 2.093158422066 -812.167105419368 -2.224469018678 -812.397131348003 -0.230025928635 -812.135835243378 0.261296104625 -812.413279447499 -0.277444204122 -812.459807212369 -0.046527764870 -812.475942702349 -0.016135489980 -812.481183020794 -0.005240318445 -812.481333411459 -0.000150390665 -812.481350527576 -0.000017116117 -812.481353047288 -0.000002519712 -812.481307705243 0.000045342045 -812.481282829574 0.000024875670 -812.481309746392 -0.000026916818 -812.481311046302 -0.000001299910 -812.481311182108 -0.000000135807 -812.481311259649 -0.000000077541 -812.481311270121 -0.000000010471 -812.481311271089 -0.000000000968 -812.481311271234 -0.000000000145 -812.481311271258 -0.000000000023 -812.481311271 23 8.088721600801e+02 -3.899276800022e+03 1.278563509398e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 5.13D+02 1.30D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 4.55D+02 4.20D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.15D+00 1.55D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 1.11D-03 4.02D-03. 68 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.72D-07 4.47D-05. 16 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 1.66D-11 7.09D-07. 2 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 5.26D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 386 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.168 -9.130 140.079 -3.729 -3.552 56.944 379.936 -15.227 378.134 -12.666 -15.379 86.293 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127.400S Sat Dec 2 13:38:42 2017 -18.80462 -18.80447 -18.77097 -18.74690 -14.21512 -14.05665 -14.04423 -10.04207 -10.01925 -9.98407 -9.97037 -9.95386 -9.94698 -9.94657 -9.94410 -9.93693 -1.11376 -0.98457 -0.96076 -0.95849 -0.86427 -0.86327 -0.82521 -0.75475 -0.71500 -0.70069 -0.65605 -0.58835 -0.58475 -0.56131 -0.54883 -0.53233 -0.51237 -0.48750 -0.47265 -0.46153 -0.45253 -0.44448 -0.43788 -0.42919 -0.41846 -0.40955 -0.38939 -0.38589 -0.37210 -0.36286 -0.35425 -0.33930 -0.33341 -0.27395 -0.26592 -0.26395 -0.26088 -0.26056 -0.24672 -0.24237 -0.23471 -0.21906 -0.14533 -0.08121 -0.07117 -0.05579 -0.00187 0.02180 0.04220 0.06369 0.07143 0.08418 0.08647 0.10013 0.11936 0.13408 0.13858 0.14306 0.14987 0.16227 0.16699 0.17670 0.18073 0.19816 0.20368 0.21573 0.22877 0.23675 0.25290 0.25617 0.26339 0.27821 0.27918 0.30155 0.30601 0.31256 0.31811 0.32247 0.33012 0.33691 0.34287 0.35109 0.36401 0.36849 0.38161 0.38375 0.38822 0.40476 0.42596 0.43340 0.44290 0.46202 0.46719 0.47200 0.47885 0.49345 0.49825 0.50844 0.53259 0.54041 0.55368 0.57878 0.58410 0.59264 0.60498 0.63743 0.65187 0.67120 0.67667 0.68714 0.71546 0.72367 0.74278 0.75500 0.76174 0.79494 0.80262 0.82156 0.84880 0.86934 0.87833 0.88216 0.89355 0.90578 0.91834 0.93929 0.97494 1.01829 1.02543 1.03335 1.05473 1.06020 1.08369 1.11271 1.20486 1.24000 1.26421 1.32794 1.33823 1.36957 1.43007 1.44105 1.54021 1.62367 1.68945 1.73916 22.24189 22.38485 22.47822 22.54146 22.55213 22.55963 22.63104 22.68997 22.74691 31.33725 31.41298 31.48836 41.44446 41.50590 41.54960 41.55024 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 23 24 25 O O O O N N N C C C C C C C C C H H H H H H H H H -0.284106 -0.277174 -0.203011 -0.204857 -0.404662 0.026618 -0.598170 0.297551 0.177479 -0.330500 -0.314871 0.390022 -0.429671 -0.360224 -0.374744 0.213792 0.288476 0.230915 0.268482 0.269420 0.359839 0.289356 0.288913 0.349446 0.331679 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 15 16 O O O O N N N C C C C C C C C C -0.284106 -0.277174 -0.203011 -0.204857 -0.044823 0.026618 0.082956 0.297551 0.177479 -0.042024 -0.083956 0.390022 0.108231 -0.070867 -0.085830 0.213792 0.00000 -3.42068106e+00 1.67506160e-01 3.33477789e-02 2.21167792e+02 -9.13035498e+00 1.40078730e+02 -3.72907675e+00 -3.55154954e+00 5.69435697e+01 -6.1554 -0.0006 0.0003 0.0008 2.2078 6.4371 12.3718 37.3313 55.1408 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 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|A|A|A|A|A|A|A|A|A 11.8259 37.3229 55.1339 63.9548 69.9456 82.9775 153.0237 170.5414 224.5078 256.5965 274.8436 291.7377 373.3589 406.5403 457.3252 475.5012 487.1137 494.7276 523.1813 546.7992 595.7194 624.2487 634.7112 652.2711 676.8148 681.9461 687.7538 766.6815 775.7526 811.4633 846.7262 887.7851 895.2453 984.4732 986.4814 1004.5096 1015.3417 1049.9560 1080.5564 1092.7329 1111.0461 1170.4769 1186.2979 1200.3044 1220.7234 1244.6950 1290.0635 1308.3508 1364.4309 1385.7801 1402.9772 1410.5048 1464.7275 1473.5338 1499.5120 1566.0131 1598.5557 1606.8971 1610.6923 1655.1109 2976.9645 3018.8123 3144.8860 3164.2267 3184.7685 3187.8876 3466.2012 3519.7872 3670.6062 5.7541 4.8689 7.2041 7.6366 4.8984 8.0929 4.0422 5.4891 6.3857 6.9243 5.9029 11.0816 4.8726 2.8268 3.5735 1.5574 7.6607 4.4893 4.8906 1.2695 5.4141 6.2965 1.4661 3.1812 1.6283 4.4444 3.8402 4.7230 7.7671 5.1154 1.3593 1.5829 3.4620 1.6672 1.6439 3.1112 1.3702 2.7044 2.7798 2.9081 1.3220 2.3920 1.7568 1.0919 5.7280 1.4729 1.5516 1.5859 7.1906 3.5909 11.5380 3.9587 1.9332 1.2146 2.4549 9.8789 2.0291 3.1309 6.5564 3.3160 1.0589 1.1014 1.0903 1.0899 1.0947 1.0962 1.0775 1.0453 1.1045 0.0005 0.0040 0.0129 0.0184 0.0141 0.0328 0.0558 0.0941 0.1896 0.2686 0.2627 0.5557 0.4002 0.2753 0.4403 0.2075 1.0710 0.6474 0.7887 0.2236 1.1320 1.4457 0.3480 0.7974 0.4395 1.2178 1.0702 1.6357 2.7539 1.9846 0.5742 0.7351 1.6348 0.9520 0.9426 1.8496 0.8323 1.7566 1.9123 2.0459 0.9615 1.9308 1.4566 0.9269 5.0291 1.3445 1.5215 1.5995 7.8871 4.0630 13.3808 4.6404 2.4437 1.5539 3.2523 14.2741 3.0550 4.7631 10.0217 5.3520 5.5289 5.9136 6.3533 6.4292 6.5417 6.5637 7.6272 7.6298 8.7681 0.1014 1.9105 1.4517 0.9432 2.1342 16.4118 12.5636 18.8442 5.3832 7.0187 1.8369 1.4697 1.5772 0.1606 5.7214 2.9259 15.8755 3.7308 17.2025 202.2466 6.2263 0.2519 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