Gaussian 09 GINC-KIMIK2035 CBGUSER 000226476 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31192.inp" -scrdir="/scratch/" chk=000226476.chk nprocshared=4 mem=7500MB #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 000226476 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 14 5 13 9 13 9 21 22 6 9 15 7 8 10 16 11 17 12 18 12 19 20 14 23 24 25 1.4262 1.3656 1.2287 1.2234 1.3783 1.0149 1.0146 1.4915 1.5273 1.0985 1.3949 1.3949 1.3949 1.0866 1.3948 1.0868 1.3947 1.0861 1.395 1.0861 1.0861 1.4988 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A40 5 9 9 21 1 1 1 6 6 9 5 5 7 6 6 10 6 6 11 2 2 4 7 7 12 8 8 12 10 10 11 1 1 3 13 13 13 23 23 24 1 4 4 4 5 5 5 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 14 14 14 14 14 14 13 21 22 22 6 9 15 9 15 15 7 8 8 10 16 16 11 17 17 4 5 5 12 18 18 12 19 19 11 20 20 3 14 14 23 24 25 24 25 25 115.6242 122.5161 120.8653 116.6175 109.6323 108.5111 107.0866 112.3421 109.0602 110.0687 119.9952 120.004 120.0008 119.9993 121.5563 118.4397 119.9935 120.7714 119.2352 123.6858 123.3497 112.9641 120.003 120.0147 119.9821 120.0051 120.0074 119.9874 119.9984 120.0012 120.0004 126.2339 109.7099 124.0562 109.8134 109.7863 109.3663 110.6572 108.5971 108.5881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 5 5 21 21 22 22 1 1 9 9 15 15 1 1 6 6 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 3 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 5 5 5 13 13 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 6 9 15 3 14 2 5 2 5 7 8 7 8 7 8 2 4 2 4 2 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 23 24 25 23 24 25 179.9991 -56.9726 61.8104 0.0053 179.9735 -179.7193 0.5087 -0.1114 -179.8834 30.7549 -149.2689 -89.979 89.9973 147.7101 -32.3136 -34.92 144.8528 86.4575 -93.7696 -151.8046 27.9683 179.9897 0.7991 0.0134 -179.1772 -179.983 -0.0213 -0.0067 179.955 -0.0101 -179.8186 179.2055 -0.603 -0.0033 179.9729 -179.9656 0.0106 0.0001 -179.9431 179.8086 -0.1346 0.0066 179.9498 -179.9696 -0.0264 60.9841 -60.8942 -179.9414 -119.0469 119.0749 0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 5671 NPrTT= 29247 LenC2= 5284 LenP2D= 18100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 9.45D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00056 0.00135 0.01138 0.01631 0.01668 0.02005 0.02089 0.02141 0.02157 0.02157 0.02159 0.02159 0.02162 0.02167 0.02311 0.03828 0.04512 0.05886 0.07071 0.07241 0.07438 0.08341 0.15223 0.15568 0.15973 0.15994 0.15998 0.16001 0.16010 0.16121 0.16150 0.16582 0.18614 0.19448 0.21079 0.22006 0.22183 0.23498 0.24220 0.24916 0.25157 0.25287 0.27267 0.30373 0.32380 0.33996 0.34150 0.34390 0.34501 0.34603 0.35194 0.35227 0.35266 0.35269 0.35436 0.41550 0.42249 0.42547 0.45183 0.45229 0.46322 0.46552 0.46702 0.48010 0.48657 0.50551 0.84381 0.92924 RFO step: Lambda=-1.55693245D-08. 1 2 3 0.00128366 0.00000129 0.00000000 0.00000109 0.00000030 0.00000030 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 A40 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 2.81691 2.65459 2.38529 2.36606 2.60581 1.92442 1.92718 2.86527 2.94311 2.09020 2.68051 2.67500 2.66596 2.06947 2.67133 2.07368 2.67555 2.07040 2.67084 2.07036 2.07076 2.85205 2.08113 2.08884 2.07884 2.00969 2.13341 2.06634 2.07596 1.87250 1.89226 1.88985 1.95409 1.94159 1.91144 2.09750 2.09754 2.08813 2.09361 2.07988 2.10969 2.10009 2.09183 2.09121 2.15151 2.13870 1.99176 2.09990 2.09054 2.09275 2.09330 2.09325 2.09661 2.09133 2.09628 2.09557 2.13848 1.92893 2.21572 1.93641 1.89899 1.91785 1.87982 1.93243 1.89724 2.97220 -1.19749 0.87494 -0.08702 3.04327 3.01510 -0.17826 0.00610 3.09592 1.06559 -2.08152 -1.00847 2.12760 3.12959 -0.01752 -0.63933 2.55360 1.42301 -1.66724 -2.69806 0.49487 3.13655 -0.00171 0.00045 -3.13781 -3.13238 0.02126 0.00372 -3.12583 -0.00394 3.13953 3.13427 -0.00545 -0.00442 -3.13951 3.12513 -0.00995 0.00325 -3.14066 -3.14022 -0.00094 0.00093 -3.13835 3.13601 -0.00327 0.62340 -1.44165 2.76621 -2.53012 1.68803 -0.38730 0.00000 -0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00008 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00008 0.00007 0.00006 0.00001 -0.00007 0.00000 -0.00006 0.00000 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00004 -0.00004 0.00001 0.00006 -0.00003 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00001 -0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00009 -0.00011 0.00001 -0.00007 0.00006 -0.00003 0.00004 -0.00001 -0.00001 -0.00005 0.00006 0.00000 0.00005 -0.00005 -0.00001 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00005 -0.00009 0.00004 -0.00016 0.00011 0.00005 0.00046 0.00046 0.00044 -0.00035 -0.00045 0.00057 0.00064 -0.00007 0.00000 0.00056 0.00059 0.00051 0.00054 0.00060 0.00064 0.00162 0.00155 0.00166 0.00160 0.00159 0.00152 -0.00004 -0.00007 -0.00007 -0.00010 0.00003 0.00010 0.00006 0.00013 0.00003 -0.00001 0.00005 0.00001 0.00000 0.00000 -0.00007 -0.00007 0.00004 0.00003 0.00008 0.00007 -0.00005 -0.00004 -0.00005 -0.00004 0.00156 0.00178 0.00176 0.00145 0.00168 0.00165 -0.00005 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00031 0.00030 0.00027 -0.00005 0.00008 0.00007 0.00007 0.00002 0.00002 -0.00067 -0.00080 -0.00066 -0.00079 -0.00063 -0.00076 0.00027 0.00026 0.00027 0.00027 0.00026 0.00026 -0.00005 -0.00015 0.00008 -0.00003 0.00015 0.00005 0.00002 -0.00008 -0.00009 -0.00002 0.00001 0.00008 -0.00009 -0.00005 0.00001 0.00005 0.00002 0.00007 -0.00005 0.00000 0.00008 0.00003 0.00003 -0.00002 0.00012 0.00012 0.00008 0.00026 0.00026 0.00022 -0.00014 -0.00011 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00006 0.00001 -0.00010 0.00008 0.00008 0.00000 -0.00010 0.00000 -0.00009 -0.00001 0.00007 0.00000 0.00000 -0.00003 0.00001 0.00004 -0.00004 0.00005 0.00005 -0.00001 0.00004 0.00005 0.00004 0.00005 -0.00005 0.00000 -0.00007 0.00006 -0.00003 -0.00002 0.00002 0.00011 -0.00013 0.00001 -0.00009 0.00008 0.00000 0.00004 -0.00004 -0.00001 -0.00007 0.00008 0.00001 0.00007 -0.00008 -0.00001 0.00007 -0.00007 -0.00001 0.00006 -0.00006 0.00002 -0.00008 0.00007 -0.00015 0.00007 0.00006 0.00077 0.00076 0.00072 -0.00040 -0.00037 0.00064 0.00071 -0.00005 0.00002 -0.00011 -0.00021 -0.00015 -0.00025 -0.00002 -0.00012 0.00188 0.00182 0.00193 0.00187 0.00185 0.00178 -0.00010 -0.00022 0.00000 -0.00012 0.00017 0.00015 0.00008 0.00005 -0.00007 -0.00004 0.00006 0.00009 -0.00009 -0.00005 -0.00006 -0.00002 0.00005 0.00009 0.00003 0.00006 0.00002 -0.00001 -0.00002 -0.00005 0.00169 0.00190 0.00184 0.00172 0.00194 0.00187 2.81677 2.65448 2.38528 2.36609 2.60581 1.92442 1.92717 2.86527 2.94317 2.09021 2.68041 2.67508 2.66604 2.06947 2.67124 2.07368 2.67547 2.07040 2.67091 2.07036 2.07076 2.85203 2.08113 2.08889 2.07880 2.00974 2.13345 2.06634 2.07600 1.87255 1.89230 1.88990 1.95404 1.94160 1.91137 2.09755 2.09751 2.08811 2.09363 2.07999 2.10956 2.10010 2.09174 2.09129 2.15152 2.13874 1.99172 2.09989 2.09047 2.09283 2.09331 2.09332 2.09654 2.09132 2.09636 2.09550 2.13847 1.92899 2.21566 1.93643 1.89892 1.91792 1.87967 1.93250 1.89730 2.97297 -1.19673 0.87566 -0.08742 3.04290 3.01574 -0.17755 0.00605 3.09594 1.06548 -2.08173 -1.00862 2.12735 3.12957 -0.01764 -0.63745 2.55542 1.42494 -1.66538 -2.69621 0.49666 3.13646 -0.00193 0.00046 -3.13793 -3.13220 0.02140 0.00380 -3.12578 -0.00401 3.13949 3.13433 -0.00536 -0.00451 -3.13956 3.12507 -0.00998 0.00330 -3.14057 -3.14019 -0.00088 0.00096 -3.13836 3.13599 -0.00332 0.62508 -1.43974 2.76805 -2.52840 1.68996 -0.38544 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000046 0.000009 0.007190 0.001284 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.828261e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 11 11 12 13 14 14 14 5 13 9 13 9 21 22 6 9 15 7 8 10 16 11 17 12 18 12 19 20 14 23 24 25 1.4906 1.4048 1.2622 1.2521 1.3789 1.0184 1.0198 1.5162 1.5574 1.1061 1.4185 1.4155 1.4108 1.0951 1.4136 1.0973 1.4158 1.0956 1.4133 1.0956 1.0958 1.5092 1.1013 1.1054 1.1001 -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 A40 5 9 9 21 1 1 1 6 6 9 5 5 7 6 6 10 6 6 11 2 2 4 7 7 12 8 8 12 10 10 11 1 1 3 13 13 13 23 23 24 1 4 4 4 5 5 5 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 14 14 14 14 14 14 13 21 22 22 6 9 15 9 15 15 7 8 8 10 16 16 11 17 17 4 5 5 12 18 18 12 19 19 11 20 20 3 14 14 23 24 25 24 25 25 115.1465 122.2352 118.3927 118.9435 107.2866 108.4188 108.2804 111.961 111.2451 109.5175 120.1778 120.1803 119.6412 119.9548 119.1684 120.8766 120.3263 119.8528 119.8173 123.2727 122.5386 114.1192 120.3152 119.779 119.9057 119.9373 119.9345 120.1271 119.8245 120.1081 120.0673 122.5259 110.5194 126.9511 110.9479 108.8043 109.8849 107.7058 110.7201 108.7039 -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 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 13 13 13 5 5 21 21 22 22 1 1 9 9 15 15 1 1 6 6 15 15 5 5 8 8 5 5 7 7 6 6 16 16 6 6 17 17 7 7 18 18 8 8 19 19 1 1 1 3 3 1 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 5 5 5 13 13 9 9 9 9 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 6 9 15 3 14 2 5 2 5 7 8 7 8 7 8 2 4 2 4 2 4 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 23 24 25 23 24 170.2943 -68.6111 50.1304 -4.9857 174.3668 172.7524 -10.2137 0.3494 177.3833 61.0539 -119.2625 -57.781 121.9026 179.3124 -1.004 -36.6309 146.3107 81.5323 -95.5261 -154.5874 28.3542 179.7113 -0.0979 0.026 -179.7832 -179.4719 1.2181 0.2134 -179.0966 -0.2257 179.8816 179.5803 -0.3124 -0.2533 -179.8806 179.057 -0.5703 0.1861 -179.9466 -179.9213 -0.054 0.0534 -179.814 179.6799 -0.1874 35.7182 -82.6002 158.4922 -144.9649 96.7167 -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 0 182.11189999999993 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13231 0.85929 0.94670 0.89571 1.03886 1.15194 1.26730 0.16325 0.33584 0.45311 1.13246 0.85921 0.97330 0.83669 1.04939 1.29433 1.05845 0.35141 0.43896 0.21666 1.13249 0.85918 0.97508 0.84804 1.23746 1.14330 1.01696 0.38186 0.26081 0.36470 1.15912 0.83129 0.82676 0.71998 1.15837 0.97723 1.01250 0.49848 0.18716 0.22548 1.17427 0.81392 0.74182 0.62969 0.88670 0.78400 0.95203 0.04823 0.06608 0.15589 1.17431 0.81387 0.75660 0.37134 0.89396 0.86933 0.86297 -0.18131 0.00000 -0.01644 1.17434 0.81397 0.75330 0.54172 0.94415 0.85089 0.83946 0.08902 0.17824 0.18738 1.17433 0.81403 0.75109 0.53045 0.93028 0.85839 0.85157 0.07257 0.22381 0.22138 1.17451 0.81405 0.79318 0.21696 0.75941 0.87225 0.86574 0.13296 0.09913 0.05217 1.17438 0.81410 0.75632 0.50979 0.92587 0.85391 0.84497 -0.02680 0.18851 0.18533 1.17438 0.81411 0.75596 0.50390 0.93094 0.85112 0.84440 0.06457 0.13875 0.15651 1.17438 0.81413 0.75650 0.51773 0.94673 0.84256 0.83488 0.14004 0.10562 0.10850 1.17457 0.81396 0.81384 0.19211 0.81012 0.92255 0.73679 0.06951 0.03350 0.14122 1.17413 0.81429 0.72790 0.70714 0.93804 0.88567 0.94244 0.20189 0.16915 0.21386 0.51734 0.22809 0.51573 0.21648 0.52191 0.25616 0.52013 0.24539 0.52037 0.24736 0.52020 0.24405 0.49681 0.19300 0.49065 0.17558 0.50832 0.24846 0.50681 0.23740 0.50834 0.24716 -2.4193 0.5008 -2.5866 3.5769 -81.7332 -67.0323 -83.7456 -5.2300 -1.2053 -7.6422 -4.2295 10.4714 -6.2419 -5.2300 -1.2053 -7.6422 -57.8803 41.1295 -9.9028 19.8672 -29.3257 6.3025 -8.2808 -2.5661 -0.7249 10.9388 -2549.2425 -707.3380 -363.1365 -52.4729 35.9735 64.8693 9.0828 -16.9973 -8.7666 -546.7800 -518.2729 -181.6227 -21.7691 -6.8006 -4.8568 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836675 0.000000 2.330746 3.525669 0.000000 3.641993 2.324764 3.552509 0.000000 1.490645 2.476603 2.729222 2.466215 0.000000 2.421614 3.244689 4.198554 3.335760 1.516233 0.000000 2.996800 3.273452 5.073166 4.084051 2.544265 1.418466 0.000000 3.515551 4.540741 5.027008 4.057175 2.541796 1.415548 2.449880 0.000000 2.472782 1.262239 3.002805 1.378937 1.557428 2.547700 3.099527 3.653718 0.000000 4.303502 4.575889 6.429993 5.241425 3.839263 2.449629 1.410764 2.822977 4.417065 0.000000 4.685077 5.555535 6.398519 5.222499 3.842698 2.454140 2.830871 1.413609 4.824919 2.447981 0.000000 5.004586 5.571488 7.000384 5.727401 4.349909 2.833695 2.451792 2.447444 5.136044 1.415842 1.413348 0.000000 1.404750 3.310780 1.252065 3.973733 2.444373 3.712719 4.368776 4.691859 3.014057 5.701327 5.957762 6.384552 0.000000 2.395293 4.273870 2.473330 5.379810 3.769014 4.805548 5.180245 5.823065 4.305319 6.425057 6.959023 7.220489 1.509241 0.000000 2.116552 3.318714 2.525077 2.561998 1.106088 2.176650 3.465801 2.635792 2.190907 4.625811 4.047102 4.860418 2.633374 4.072889 0.000000 2.864342 2.673585 4.901906 4.094194 2.737439 2.173819 1.095115 3.437384 2.920607 2.185231 3.925912 3.449214 4.116768 4.765190 3.811397 0.000000 3.772940 4.984185 4.828010 4.069275 2.747676 2.180453 3.444603 1.097346 3.911670 3.920246 2.178325 3.440687 4.711728 5.939026 2.374213 4.342606 0.000000 5.019810 5.035734 7.202163 6.003823 4.716470 3.441584 2.173919 3.918586 5.118328 1.095610 3.440453 2.179853 6.392390 6.958742 5.594507 2.516936 5.015844 0.000000 5.590016 6.554537 7.148138 5.973006 4.718531 3.445348 3.926453 2.178135 5.733124 3.442326 1.095589 2.179969 6.790877 7.813261 4.727934 5.021484 2.505977 4.347596 0.000000 6.063426 6.578534 8.089734 6.745064 5.445709 3.929495 3.443897 3.441033 6.194846 2.182187 2.179502 1.095801 7.449592 8.225744 5.935960 4.355507 4.346207 2.511777 2.512263 0.000000 3.911938 3.239678 3.617130 1.018361 2.626527 3.460297 4.475684 3.851672 2.106318 5.553589 5.066694 5.805093 4.192637 5.681006 2.296925 4.692324 3.604031 6.430734 5.670335 6.812758 0.000000 4.473009 2.561264 4.223898 1.019818 3.409507 4.210487 4.763975 4.962580 2.068548 5.870915 6.034213 6.430907 4.703907 6.027237 3.571801 4.643240 5.020742 6.526031 6.784394 7.403033 1.755645 0.000000 2.515808 4.797639 3.285818 5.961775 3.989603 4.727522 4.997598 5.655309 4.799923 6.094829 6.650571 6.843134 2.163124 1.101285 4.347094 4.666922 5.846430 6.590156 7.479429 7.783947 6.225477 6.691554 0.000000 2.833909 4.007479 3.032481 5.505514 4.152781 5.151868 5.282738 6.332967 4.359601 6.537668 7.416680 7.506309 2.138956 1.105368 4.656998 4.653719 6.582065 6.931492 8.352363 8.494945 5.984291 6.010037 1.781886 0.000000 3.313300 5.117223 2.665211 5.993040 4.570519 5.712873 6.212550 6.627898 5.074172 7.463526 7.818066 8.187497 2.148814 1.100076 4.666084 5.838134 6.600757 8.034519 8.607786 9.199663 6.200548 6.611184 1.811149 1.792173 0.000000 1.1278213 0.4312324 0.3889297 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= 159 159 159 159 159 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 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= 5671 NPrTT= 29247 LenC2= 5272 LenP2D= 17945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 160 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.931194457887 -666.810926193772 0.120268264114 -667.142485680963 -0.331559487190 -667.180931132519 -0.038445451557 -667.253679039592 -0.072747907073 -667.259132826788 -0.005453787195 -667.259423814354 -0.000290987566 -667.259520642500 -0.000096828146 -667.259528831812 -0.000008189312 -667.259497965367 0.000030866445 -667.259497852233 0.000000113134 -667.259498110772 -0.000000258539 -667.259498138286 -0.000000027515 -667.259498155402 -0.000000017116 -667.259498156898 -0.000000001496 -667.259498156907 -0.000000000009 -667.259498156930 -0.000000000023 -667.259498157 17 6.650024423588e+02 -3.319946066136e+03 1.107530214860e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.51841608e-01 1.97044196e-01 -1.01762884e+00 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 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.010643597 -0.020264333 0.004749904 0.011976016 -0.009798557 0.041192655 0.010889058 0.039010887 -0.014176988 -0.005442969 0.006442463 -0.002770963 -0.006080703 0.011199675 -0.014666528 0.006919391 -0.004011298 0.000901125 0.001499945 -0.008853938 0.012050503 -0.001326442 0.006623312 -0.005975528 -0.005137792 0.025000483 -0.028885220 -0.002915273 -0.005874664 0.005756345 -0.007023416 0.006917204 -0.005528933 -0.013312756 -0.002610633 0.001647145 0.015924174 -0.038407530 0.010385197 0.006905565 -0.000872641 -0.000547726 0.001544441 0.006771151 -0.004902155 0.006726533 -0.000718005 -0.000320464 0.002879100 0.004271701 -0.005340664 -0.001621221 -0.004476273 0.004202201 -0.004297649 0.003301903 -0.003556785 -0.006608921 -0.001194106 0.000575043 0.000629844 -0.001753130 -0.003834263 0.001924693 0.000807941 0.005951371 -0.003959869 -0.007384440 -0.000813045 -0.003532574 -0.005250311 0.004468376 0.004084423 0.001123139 -0.000560603 0.041192655 0.011208491 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.273451358726 -667.273604671121 -0.000153312394 -667.273604294753 0.000000376368 -667.273604984648 -0.000000689895 -667.273623163890 -0.000018179242 -667.273622739702 0.000000424187 -667.273623405805 -0.000000666102 -667.273623426886 -0.000000021081 -667.273623453638 -0.000000026753 -667.273623454575 -0.000000000937 -667.273623454660 -0.000000000085 -667.273623454678 -0.000000000018 -667.273623454697 -0.000000000019 -667.273623455 13 6.641047174470e+02 -3.284418901628e+03 1.090458783395e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 983040000 MDV= 895774519 LenX= 895774519 LenY= 895747834 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 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 -18.807750 -18.763316 -18.742162 -14.031552 -10.032126 -10.014614 -9.979882 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13247 0.85918 0.95616 0.90847 1.03065 1.11588 1.25495 0.20030 0.34248 0.45332 1.13252 0.85917 0.97442 0.85492 1.04443 1.27398 1.05799 0.37506 0.43483 0.24073 1.13254 0.85916 0.97579 0.86103 1.24445 1.11267 1.01927 0.41021 0.27038 0.36650 1.15913 0.83128 0.82763 0.72068 1.16928 0.96808 1.00346 0.51757 0.17720 0.21787 1.17440 0.81392 0.73865 0.68074 0.86613 0.75855 0.94207 0.06598 0.08759 0.15538 1.17437 0.81393 0.75491 0.39525 0.87857 0.81154 0.90425 -0.17180 0.13366 -0.18837 1.17439 0.81401 0.75514 0.55803 0.93067 0.77652 0.90264 0.08712 0.19188 0.15979 1.17440 0.81403 0.75207 0.56170 0.91836 0.79288 0.89874 0.09557 0.25430 0.19844 1.17459 0.81408 0.79243 0.24719 0.74102 0.85503 0.86803 0.14671 0.07582 0.06432 1.17442 0.81413 0.75591 0.52410 0.91298 0.78649 0.90420 -0.01275 0.23026 0.13344 1.17441 0.81415 0.75568 0.51894 0.91719 0.78619 0.90157 0.05898 0.19579 0.09815 1.17443 0.81416 0.75673 0.53343 0.93514 0.78022 0.88328 0.14014 0.20163 0.01717 1.17470 0.81400 0.81655 0.21957 0.79177 0.90452 0.72350 0.06423 0.02703 0.14706 1.17416 0.81434 0.72736 0.71726 0.93351 0.87468 0.94079 0.19898 0.15555 0.22061 0.51227 0.24597 0.51056 0.21180 0.51638 0.25471 0.51551 0.25546 0.51589 0.25575 0.51565 0.25371 0.49209 0.18786 0.48740 0.17603 0.50430 0.24539 0.50056 0.23868 0.50498 0.25254 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 N C C C C C C C C C C H H H H H H H H H H H -0.253864 -0.248063 -0.252014 -0.592192 -0.283402 0.493684 -0.350197 -0.460494 0.220778 -0.223190 -0.221060 -0.236348 0.317082 -0.757253 0.241765 0.277643 0.228904 0.229034 0.228365 0.230640 0.320043 0.336576 0.250317 0.260758 0.242486 0.00000 -7.81433117e-01 4.14491909e-01 -7.76257465e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9862 1.0535 -1.9730 2.9913 -79.4610 -68.0832 -83.1413 -3.4013 0.3492 -3.4470 -2.5659 8.8119 -6.2461 -3.4013 0.3492 -3.4470 -48.4759 46.5179 -9.0320 33.6219 -35.5517 8.0868 -18.4891 0.6325 6.6559 13.2024 -2558.5991 -619.4030 -536.0445 -41.1255 69.3045 54.3285 -15.4912 5.5532 -69.1446 -547.5455 -532.3779 -195.1907 -21.8911 3.9486 1.9649 0 -667.2736235 5.1E-9 2.04E-5 -1.9076536,6.5514658,-4.6438121,-2.5287716,0.259598,-2.5627862 C01 [X(C10H11N1O3)] -0.7814331 0.4144919 -0.7762575 @ 0.000046375 0.000010757 -0.000021430 0.000005429 0.000002713 -0.000000636 0.000016605 0.000016514 -0.000010026 -0.000000769 0.000002286 -0.000003445 -0.000012940 -0.000004201 -0.000003731 0.000016632 -0.000016634 0.000045551 0.000036237 0.000028444 -0.000030347 -0.000054192 -0.000006419 -0.000019731 -0.000003414 0.000009935 -0.000000899 -0.000047742 0.000001147 -0.000016828 0.000043200 0.000020185 -0.000022620 0.000011308 -0.000020188 0.000045121 -0.000069826 -0.000040191 0.000034130 0.000010948 0.000005699 -0.000037969 0.000000151 -0.000005426 -0.000001083 -0.000007677 -0.000001321 0.000005346 0.000008246 -0.000004582 0.000002355 0.000007701 0.000005117 0.000003997 -0.000005234 -0.000005615 0.000005302 -0.000000531 0.000006284 -0.000004339 0.000001280 -0.000002504 -0.000007293 0.000001772 0.000000073 -0.000006791 0.000000480 0.000000410 0.000015149 -0.000001626 -0.000000857 0.000016068 -0.000002413 -0.000001627 0.000014152 182.11189999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226476 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32064.inp" -scrdir="/scratch/" chk=000226476-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 000226476 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 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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| 0.000074 0.000028 0.172839 0.034272 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.720174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 862.5817712124 162 380 162 51 51 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.836676 0.000000 2.330746 3.525669 0.000000 3.641994 2.324764 3.552509 0.000000 1.490645 2.476603 2.729222 2.466216 0.000000 2.421614 3.244690 4.198554 3.335761 1.516233 0.000000 2.996800 3.273451 5.073166 4.084051 2.544264 1.418466 0.000000 3.515550 4.540741 5.027008 4.057176 2.541796 1.415547 2.449879 0.000000 2.472783 1.262239 3.002805 1.378937 1.557429 2.547701 3.099528 3.653718 0.000000 4.303502 4.575888 6.429993 5.241426 3.839262 2.449629 1.410764 2.822977 4.417065 0.000000 4.685076 5.555534 6.398518 5.222500 3.842698 2.454140 2.830871 1.413609 4.824919 2.447981 0.000000 5.004586 5.571488 7.000384 5.727401 4.349908 2.833694 2.451792 2.447444 5.136045 1.415843 1.413348 0.000000 1.404750 3.310780 1.252065 3.973733 2.444372 3.712719 4.368776 4.691859 3.014057 5.701327 5.957761 6.384551 0.000000 2.395293 4.273870 2.473330 5.379811 3.769014 4.805549 5.180245 5.823065 4.305319 6.425057 6.959022 7.220489 1.509241 0.000000 2.116553 3.318715 2.525077 2.561998 1.106088 2.176650 3.465801 2.635792 2.190907 4.625811 4.047102 4.860417 2.633374 4.072890 0.000000 2.864342 2.673585 4.901906 4.094195 2.737439 2.173820 1.095114 3.437383 2.920607 2.185230 3.925911 3.449213 4.116768 4.765190 3.811397 0.000000 3.772940 4.984186 4.828010 4.069275 2.747676 2.180452 3.444603 1.097346 3.911670 3.920247 2.178326 3.440688 4.711728 5.939026 2.374213 4.342606 0.000000 5.019809 5.035733 7.202162 6.003823 4.716469 3.441584 2.173918 3.918586 5.118328 1.095610 3.440452 2.179853 6.392389 6.958741 5.594507 2.516935 5.015844 0.000000 5.590015 6.554536 7.148137 5.973006 4.718530 3.445347 3.926452 2.178135 5.733123 3.442325 1.095588 2.179968 6.790876 7.813260 4.727934 5.021483 2.505977 4.347595 0.000000 6.063426 6.578533 8.089734 6.745065 5.445709 3.929495 3.443898 3.441034 6.194847 2.182187 2.179503 1.095802 7.449592 8.225744 5.935960 4.355506 4.346208 2.511777 2.512263 0.000000 3.911938 3.239679 3.617130 1.018361 2.626528 3.460297 4.475684 3.851672 2.106318 5.553590 5.066693 5.805093 4.192638 5.681007 2.296925 4.692324 3.604031 6.430733 5.670334 6.812758 0.000000 4.473009 2.561264 4.223897 1.019818 3.409507 4.210487 4.763975 4.962580 2.068547 5.870915 6.034213 6.430907 4.703907 6.027237 3.571801 4.643240 5.020742 6.526030 6.784394 7.403033 1.755645 0.000000 2.515807 4.797639 3.285818 5.961775 3.989602 4.727522 4.997597 5.655309 4.799922 6.094829 6.650571 6.843133 2.163124 1.101284 4.347094 4.666922 5.846430 6.590155 7.479428 7.783948 6.225477 6.691553 0.000000 2.833909 4.007479 3.032481 5.505514 4.152781 5.151869 5.282738 6.332966 4.359602 6.537669 7.416680 7.506309 2.138956 1.105368 4.656998 4.653720 6.582066 6.931492 8.352363 8.494946 5.984291 6.010037 1.781885 0.000000 3.313300 5.117222 2.665211 5.993040 4.570519 5.712873 6.212550 6.627898 5.074172 7.463526 7.818065 8.187497 2.148814 1.100076 4.666085 5.838134 6.600757 8.034518 8.607785 9.199664 6.200548 6.611183 1.811149 1.792172 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,12,10,11,7,8,13,6,5,9,4,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,12.1,13.1/rA:25OO1O1NCC3C3C3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s1;s5;s6;s6;s2s4s5;s7;s8;s10s11;s1s3;s13;s5;s7;s8;s10;s11;s12;s4;s4;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1278212 0.4312325 0.3889297 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= 5671 NPrTT= 29247 LenC2= 5272 LenP2D= 17945. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.01D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 159 160 160 160 160 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.955976012711 -666.785453373564 0.170522639147 -667.152626108599 -0.367172735035 -667.191273893180 -0.038647784581 -667.262136896249 -0.070863003069 -667.273205422238 -0.011068525989 -667.273601912417 -0.000396490179 -667.273654275433 -0.000052363016 -667.273662772644 -0.000008497211 -667.273629483458 0.000033289186 -667.273629214449 0.000000269009 -667.273629678622 -0.000000464173 -667.273629687822 -0.000000009201 -667.273629716177 -0.000000028354 -667.273629717695 -0.000000001518 -667.273629717743 -0.000000000048 -667.273629717746 -0.000000000003 -667.273629717757 -0.000000000011 -667.273629718 18 6.641047037036e+02 -3.284418928040e+03 1.090458823407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 939524096 MDV= 852258347 LenX= 852258347 LenY= 852231662 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= 13203 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= 939523680 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89338987. 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= 13203 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= 7.26D-15 1.28D-09 XBig12= 2.49D+02 5.98D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 6.72D+01 1.81D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 3.25D-01 6.40D-02. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.08D-04 7.58D-04. 56 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.71D-08 1.31D-05. 4 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 1.55D-12 1.70D-07. 1 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 5.67D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 361 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 120.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.658 7.950 92.737 2.014 -11.675 115.570 257.037 27.830 146.681 2.905 -40.348 254.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1087.800S Tue Jan 9 03:52:08 2018 -18.80775 -18.76331 -18.74215 -14.03154 -10.03212 -10.01461 -9.97988 -9.92634 -9.91670 -9.91411 -9.91357 -9.91145 -9.90834 -9.90692 -1.01171 -0.95552 -0.93119 -0.83851 -0.78684 -0.72550 -0.68423 -0.68097 -0.64277 -0.56826 -0.55617 -0.54040 -0.51812 -0.48655 -0.46669 -0.45819 -0.43872 -0.42316 -0.41010 -0.40113 -0.39462 -0.38290 -0.37888 -0.36408 -0.35622 -0.35093 -0.32833 -0.32608 -0.31733 -0.30921 -0.30262 -0.26444 -0.24023 -0.23863 -0.23265 -0.22591 -0.20873 -0.05886 -0.04866 -0.04350 -0.02312 0.04407 0.05993 0.08858 0.09359 0.10013 0.11641 0.11986 0.12611 0.13571 0.13703 0.15050 0.15309 0.16031 0.16364 0.18081 0.18901 0.19785 0.20628 0.21417 0.22475 0.25182 0.26017 0.26624 0.27114 0.27905 0.28227 0.28857 0.30885 0.31176 0.33063 0.33818 0.34635 0.35122 0.35642 0.36757 0.38087 0.38875 0.39294 0.39519 0.40185 0.41752 0.42024 0.43163 0.45146 0.46284 0.47840 0.48419 0.49158 0.50990 0.51390 0.55402 0.56144 0.57704 0.60325 0.61860 0.63017 0.63889 0.65224 0.67563 0.69842 0.71229 0.73526 0.77951 0.79322 0.82261 0.84731 0.85508 0.88119 0.88928 0.91005 0.91304 0.92196 0.92795 0.94942 0.99394 1.02201 1.03770 1.05204 1.05710 1.07044 1.09230 1.10434 1.15276 1.17364 1.20839 1.25800 1.29499 1.32353 1.41762 1.49652 1.63132 1.73592 1.75789 22.29706 22.37318 22.47067 22.53067 22.55057 22.60661 22.60973 22.65529 22.67890 22.77298 31.44201 41.51468 41.52710 41.56427 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 N C C C C C C C C C C H H H H H H H H H H H -0.253877 -0.248017 -0.252042 -0.592080 -0.283367 0.493617 -0.350136 -0.460526 0.220588 -0.223226 -0.221035 -0.236315 0.317165 -0.757268 0.241780 0.277631 0.228919 0.229045 0.228359 0.230634 0.320017 0.336566 0.250319 0.260755 0.242494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.253877 -0.248017 -0.252042 0.064502 -0.041587 0.493617 -0.072505 -0.231608 0.220588 0.005820 0.007324 -0.005681 0.317165 -0.003700 0.00000 -7.76511159e-01 1.53575994e-01 -8.71059670e-01 1.54658244e+02 7.94997404e+00 9.27369353e+01 2.01403526e+00 -1.16754510e+01 1.15570019e+02 -8.1124 -5.5326 -1.7022 -0.0003 -0.0001 0.0006 13.1612 27.0892 52.7659 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 10.9428 26.9077 52.7494 71.5935 77.1397 89.5792 114.5680 214.2423 236.5498 269.1595 307.4442 339.7355 403.0330 441.9695 469.9407 503.7018 554.6203 561.1967 574.5162 613.6481 627.7536 664.5811 701.7811 708.9006 758.8326 833.6742 849.4105 854.9558 893.9360 930.6581 954.8323 978.8171 990.2743 998.3701 999.8451 1027.1389 1042.9351 1057.6848 1083.7171 1173.1711 1187.3671 1192.5307 1197.4383 1250.6772 1294.3662 1332.6760 1349.7375 1383.8312 1386.3655 1441.9139 1452.9325 1454.0620 1483.6611 1594.0644 1600.7947 1613.8857 1647.4338 1657.9231 3007.8843 3020.4467 3101.5214 3116.5056 3129.7601 3141.8153 3142.9064 3155.7430 3167.5351 3519.7729 3671.8873 4.9101 3.9409 6.2158 2.7514 1.3537 3.3553 5.7192 6.6543 4.7049 5.0828 6.3589 3.7117 2.8045 3.1736 1.5090 2.0088 2.9802 3.1022 2.3567 6.3970 2.4688 5.4954 2.0758 3.4875 1.9713 4.4452 4.3636 1.2543 2.9451 1.9365 4.0742 1.4041 5.4328 1.7695 1.4976 2.1688 1.6559 1.9423 1.6145 1.0602 1.2206 1.5183 2.6435 2.1176 1.7056 1.2844 2.5103 1.3126 6.0732 2.1855 1.0549 1.0581 2.3385 4.9481 1.4839 5.7556 9.4899 3.9956 1.0378 1.0852 1.0946 1.0878 1.0869 1.1024 1.0920 1.0961 1.1012 1.0450 1.1041 0.0003 0.0017 0.0102 0.0083 0.0047 0.0159 0.0442 0.1800 0.1551 0.2170 0.3541 0.2524 0.2684 0.3652 0.1964 0.3003 0.5401 0.5756 0.4583 1.4193 0.5732 1.4300 0.6023 1.0326 0.6688 1.8203 1.8549 0.5402 1.3866 0.9882 2.1885 0.7926 3.1390 1.0391 0.8821 1.3481 1.0612 1.2802 1.1172 0.8597 1.0139 1.2722 2.2332 1.9515 1.6836 1.3440 2.6945 1.4809 6.8774 2.6771 1.3120 1.3181 3.0329 7.4080 2.2403 8.8325 15.1749 6.4709 5.5322 5.8329 6.2040 6.2247 6.2731 6.4114 6.3550 6.4314 6.5096 7.6280 8.7709 17.5895 1.4338 1.5691 2.4071 0.1771 6.4554 3.8396 9.4981 0.9011 0.9892 1.3515 5.5749 0.7143 9.9486 42.6915 41.2586 37.0365 6.5965 92.2165 0.0106 74.4537 16.3321 61.4012 11.9506 45.3408 6.3585 10.0428 0.3508 29.3554 59.5962 54.3853 0.0697 5.1310 49.5931 22.3055 4.4344 10.2343 0.2031 9.5411 0.3346 54.6391 19.6061 308.8105 31.5148 27.3140 1.0346 99.2876 51.3684 6.5229 9.0250 16.8764 24.4590 13.6965 5.0876 53.8168 0.8752 236.4271 215.5812 1.2874 15.1786 7.3183 8.1036 1.3988 9.8676 24.0841 19.0334 18.1705 43.0873 27.0815 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.01 -0.03 -0.03 0.33 -0.08 -0.12 0.03 -0.01 0.07 -0.34 0.03 0.07 0.01 -0.03 -0.03 0.00 -0.01 -0.03 0.01 -0.02 -0.03 -0.01 0.03 -0.02 0.02 -0.02 -0.03 0.01 0.01 -0.02 -0.01 0.06 -0.01 -0.01 0.05 -0.01 0.01 -0.01 0.05 -0.01 0.01 0.11 0.01 -0.02 -0.03 0.02 -0.06 -0.04 -0.02 0.04 -0.02 0.02 0.00 -0.02 -0.02 0.09 0.00 -0.01 0.07 0.00 -0.69 0.10 0.12 -0.36 0.03 0.07 0.00 0.01 0.11 -0.05 0.05 0.11 0.01 0.00 0.15 0.00 0.01 -0.01 0.08 -0.04 0.05 -0.02 0.00 -0.05 -0.04 0.03 0.12 0.00 0.03 0.04 0.00 0.03 0.02 -0.06 0.22 0.04 0.06 -0.19 -0.03 0.02 0.00 0.07 -0.06 0.20 0.01 0.06 -0.22 -0.06 0.00 -0.02 -0.04 -0.01 -0.01 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