Gaussian 09 GINC-KIMIK2098 CBGUSER 000121985 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20782.inp" -scrdir="/scratch/" chk=000121985.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000121985 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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 R26 R27 R28 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 16 17 9 12 7 13 11 7 7 8 9 11 13 18 19 20 21 11 12 14 15 22 23 16 24 17 25 17 26 27 1.4298 1.3681 1.4225 1.4215 1.2265 1.2317 1.2331 1.4535 1.4539 1.3906 1.5204 1.0961 1.0948 1.0946 1.097 1.4782 1.396 1.3976 1.3947 1.097 1.0972 1.3957 1.0862 1.3949 1.0864 1.3955 1.0863 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A41 A42 A43 A44 A45 A46 A47 9 7 8 8 9 2 2 4 6 6 6 13 13 18 1 1 1 6 6 20 11 11 12 3 3 6 1 1 10 2 2 2 8 8 22 10 10 16 12 12 17 14 14 17 15 15 16 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 12 13 9 11 11 4 5 5 13 18 19 18 19 19 6 20 21 20 21 21 12 14 14 6 10 10 10 15 15 8 22 23 22 23 23 16 24 24 17 25 25 17 26 26 16 27 27 112.3909 113.5539 117.6987 121.0089 119.967 112.857 117.5969 129.5461 110.6675 108.397 109.0325 109.397 111.2345 108.0305 112.456 107.1614 109.7484 109.4219 109.2351 108.7373 119.2228 120.6162 120.1002 125.7775 120.013 114.1987 122.4117 117.3995 120.1435 108.7504 110.1442 110.4247 108.2477 109.6664 109.5696 119.638 121.36 119.0009 119.785 120.5583 119.6552 120.1987 119.9104 119.8885 120.1174 119.9446 119.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 12 12 12 9 9 13 13 7 7 7 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 6 6 6 18 18 18 19 19 19 12 12 14 14 11 11 14 14 11 11 12 12 1 1 10 10 10 10 24 24 12 12 25 25 14 14 26 26 1 1 1 1 1 2 2 2 2 2 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 12 12 7 7 13 13 13 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 6 20 21 10 15 4 5 8 22 23 2 13 18 19 13 18 19 1 20 21 1 20 21 3 10 3 10 2 22 23 2 22 23 2 22 23 3 6 3 6 1 15 1 15 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 27 -50.0811 -170.3599 71.7309 29.3734 -153.0712 -0.0011 -179.9812 -179.9984 -61.5255 59.6265 -179.9771 -75.0729 164.9578 47.5842 91.7752 -28.1942 -145.5678 -149.5478 -30.5833 88.349 43.4616 162.4261 -78.6416 2.1328 -179.0716 168.6856 -12.5188 -60.7388 179.6003 60.1039 58.6296 -61.0313 179.4723 177.8956 58.2347 -61.2617 168.4159 -10.4557 -8.7492 172.3792 1.5962 -175.8941 178.7762 1.286 176.9157 -2.6951 -0.2245 -179.8354 -179.1267 1.3136 -1.5132 178.9271 -0.6039 179.9671 179.0162 -0.4128 0.6842 -179.4854 -179.752 0.0783 0.3749 -179.4554 179.804 -0.0264 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6725 LenP2D= 22589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.69D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00476 0.00592 0.01036 0.01390 0.01401 0.01669 0.01853 0.02100 0.02128 0.02135 0.02144 0.02147 0.02153 0.02156 0.02159 0.03760 0.04101 0.04494 0.05530 0.05616 0.05816 0.06359 0.07585 0.09628 0.11084 0.11855 0.12162 0.13092 0.13416 0.15498 0.15995 0.16001 0.16028 0.19955 0.21843 0.21969 0.22209 0.22499 0.22966 0.23636 0.24189 0.24679 0.24979 0.25265 0.26273 0.28666 0.30417 0.33148 0.33948 0.34011 0.34111 0.34227 0.34356 0.34495 0.35230 0.35249 0.35259 0.35291 0.35671 0.37295 0.37808 0.39342 0.41100 0.42094 0.42355 0.44936 0.46176 0.46380 0.46732 0.48069 0.49563 0.85079 0.91219 0.93969 RFO step: Lambda=-7.45611671D-08. 1 2 0.00057485 0.00000021 0.00000029 0.00000027 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 R26 R27 R28 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 A41 A42 A43 A44 A45 A46 A47 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 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.78359 2.67086 2.88210 2.80523 2.39449 2.40257 2.37119 2.77355 2.76694 2.65892 2.90802 2.08551 2.09608 2.08052 2.09925 2.82494 2.68832 2.67667 2.66330 2.08899 2.09038 2.66104 2.06912 2.66662 2.06698 2.68152 2.06824 2.07016 1.94187 1.95236 2.10777 2.09477 2.07541 2.03625 1.96532 2.28161 2.00525 1.85504 1.92208 1.91768 1.86734 1.89453 1.95353 1.84473 1.87513 1.92287 1.93801 1.92701 2.10378 2.09784 2.07438 2.13699 2.15680 1.98622 2.09991 2.06430 2.11847 1.85238 1.91971 1.91076 1.91629 1.96986 1.89454 2.10106 2.05740 2.12438 2.07334 2.08351 2.12623 2.09116 2.09715 2.09477 2.10730 2.08265 2.09322 -0.93418 -3.02772 1.19771 0.47314 -2.70199 0.01538 -3.12897 3.13852 -1.07277 1.00753 3.13824 -1.01751 3.14096 1.09214 2.01310 -0.11161 -2.16043 -2.40511 -0.35792 1.78257 0.84625 2.89344 -1.24926 -0.04819 3.01066 2.98447 -0.23986 -1.10568 3.10335 0.98721 0.98464 -1.08950 3.07754 3.03812 0.96397 -1.15217 2.80260 -0.25518 -0.20904 3.01637 0.12625 -2.98075 3.13961 0.03261 3.00915 -0.10440 -0.00466 -3.11820 3.14100 0.01474 -0.03450 3.12243 -0.02039 3.13627 3.09206 -0.03447 0.00870 -3.12689 3.13457 -0.00102 0.01849 -3.12914 -3.13814 -0.00259 0.00004 0.00004 -0.00004 0.00009 -0.00001 0.00002 -0.00010 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00004 -0.00001 0.00001 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 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00003 0.00009 0.00014 0.00008 0.00006 0.00011 0.00010 -0.00005 -0.00001 0.00002 0.00004 -0.00003 0.00003 0.00000 -0.00002 -0.00009 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00001 -0.00006 -0.00005 -0.00001 0.00001 0.00000 -0.00001 0.00006 -0.00005 -0.00002 0.00005 -0.00001 -0.00002 -0.00009 0.00010 0.00000 -0.00004 -0.00004 -0.00002 0.00002 0.00008 0.00001 -0.00001 -0.00001 -0.00006 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00006 -0.00001 0.00006 0.00001 -0.00004 0.00000 -0.00011 0.00010 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00001 0.00004 -0.00003 0.00000 -0.00002 0.00004 -0.00001 -0.00006 -0.00007 0.00013 0.00059 -0.00002 0.00004 -0.00005 0.00055 -0.00001 -0.00001 -0.00015 0.00006 0.00006 -0.00009 0.00008 0.00002 0.00011 0.00002 -0.00004 0.00005 -0.00006 0.00004 0.00000 0.00009 0.00000 0.00002 0.00001 0.00003 0.00006 0.00005 0.00009 0.00011 0.00010 -0.00009 -0.00018 0.00006 -0.00003 0.00016 0.00016 0.00002 0.00002 -0.00015 -0.00010 -0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00006 -0.00004 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00014 0.00005 -0.00019 0.00009 -0.00003 0.00001 -0.00012 -0.00007 -0.00007 -0.00001 0.00001 -0.00001 -0.00003 0.00000 -0.00003 -0.00003 -0.00004 0.00004 0.00002 -0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00001 -0.00001 -0.00009 -0.00009 0.00002 0.00008 -0.00005 0.00006 -0.00005 -0.00001 -0.00002 0.00006 0.00003 0.00002 -0.00005 -0.00004 -0.00001 0.00008 -0.00003 0.00003 -0.00005 -0.00002 -0.00001 0.00005 -0.00004 0.00005 -0.00008 0.00003 0.00000 -0.00004 0.00004 -0.00010 -0.00007 -0.00007 0.00004 -0.00004 0.00021 0.00000 0.00004 -0.00004 -0.00001 0.00005 -0.00004 0.00004 -0.00002 -0.00001 -0.00004 0.00003 0.00001 -0.00011 -0.00020 -0.00020 0.00001 0.00003 -0.00028 0.00010 -0.00058 -0.00062 -0.00044 0.00046 -0.00104 -0.00110 -0.00111 -0.00055 -0.00061 -0.00061 0.00058 0.00069 0.00065 0.00008 0.00019 0.00015 -0.00046 -0.00044 0.00003 0.00005 0.00031 0.00042 0.00014 0.00039 0.00050 0.00022 0.00033 0.00044 0.00016 -0.00012 -0.00015 -0.00009 -0.00012 0.00009 0.00007 0.00007 0.00006 -0.00003 -0.00004 -0.00001 -0.00002 -0.00008 -0.00007 -0.00007 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00004 0.00003 0.00005 0.00017 0.00014 -0.00005 0.00017 0.00003 0.00012 -0.00003 -0.00013 -0.00008 0.00001 0.00004 -0.00003 0.00000 0.00000 -0.00004 -0.00013 -0.00003 0.00004 -0.00002 -0.00002 -0.00003 -0.00004 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00015 -0.00014 0.00001 0.00008 -0.00004 0.00005 0.00001 -0.00005 -0.00004 0.00011 0.00002 0.00001 -0.00015 0.00006 0.00000 0.00004 -0.00007 0.00001 -0.00002 0.00006 0.00000 0.00004 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00005 -0.00007 -0.00013 -0.00007 0.00011 -0.00003 0.00018 0.00001 -0.00007 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00013 -0.00016 -0.00021 -0.00005 -0.00004 -0.00014 0.00069 -0.00061 -0.00059 -0.00049 0.00101 -0.00105 -0.00111 -0.00125 -0.00049 -0.00055 -0.00070 0.00065 0.00070 0.00076 0.00010 0.00015 0.00021 -0.00052 -0.00040 0.00003 0.00015 0.00030 0.00044 0.00016 0.00042 0.00056 0.00027 0.00041 0.00055 0.00027 -0.00020 -0.00032 -0.00004 -0.00016 0.00024 0.00024 0.00009 0.00008 -0.00017 -0.00014 -0.00002 0.00002 -0.00009 -0.00006 -0.00009 -0.00005 -0.00004 -0.00003 -0.00008 -0.00007 0.00003 0.00001 -0.00001 -0.00002 0.00004 0.00005 0.00003 0.00004 2.78376 2.67100 2.88205 2.80540 2.39452 2.40269 2.37116 2.77343 2.76686 2.65893 2.90806 2.08548 2.09608 2.08052 2.09921 2.82481 2.68829 2.67671 2.66328 2.08897 2.09035 2.66100 2.06912 2.66661 2.06697 2.68151 2.06824 2.07015 1.94172 1.95223 2.10778 2.09485 2.07537 2.03629 1.96533 2.28156 2.00521 1.85514 1.92210 1.91769 1.86720 1.89459 1.95353 1.84476 1.87506 1.92288 1.93799 1.92707 2.10377 2.09788 2.07433 2.13698 2.15679 1.98625 2.09991 2.06424 2.11853 1.85231 1.91958 1.91068 1.91640 1.96984 1.89472 2.10107 2.05733 2.12444 2.07331 2.08353 2.12624 2.09118 2.09716 2.09475 2.10730 2.08265 2.09322 -0.93431 -3.02789 1.19750 0.47309 -2.70203 0.01524 -3.12828 3.13792 -1.07336 1.00704 3.13925 -1.01856 3.13985 1.09089 2.01261 -0.11217 -2.16113 -2.40446 -0.35722 1.78333 0.84635 2.89358 -1.24905 -0.04871 3.01026 2.98450 -0.23972 -1.10538 3.10380 0.98737 0.98506 -1.08894 3.07781 3.03853 0.96452 -1.15191 2.80239 -0.25550 -0.20907 3.01621 0.12649 -2.98051 3.13969 0.03269 3.00897 -0.10454 -0.00467 -3.11818 3.14091 0.01469 -0.03459 3.12238 -0.02043 3.13623 3.09198 -0.03454 0.00873 -3.12688 3.13456 -0.00105 0.01853 -3.12909 -3.13811 -0.00255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000017 0.002070 0.000575 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.184593e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 4 5 6 6 6 8 8 8 9 9 10 10 10 12 13 13 14 14 15 15 16 16 17 9 12 7 13 11 7 7 8 9 11 13 18 19 20 21 11 12 14 15 22 23 16 24 17 25 17 26 27 1.473 1.4134 1.5251 1.4845 1.2671 1.2714 1.2548 1.4677 1.4642 1.407 1.5389 1.1036 1.1092 1.101 1.1109 1.4949 1.4226 1.4164 1.4094 1.1054 1.1062 1.4082 1.0949 1.4111 1.0938 1.419 1.0945 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A41 A42 A43 A44 A45 A46 A47 9 7 8 8 9 2 2 4 6 6 6 13 13 18 1 1 1 6 6 20 11 11 12 3 3 6 1 1 10 2 2 2 8 8 22 10 10 16 12 12 17 14 14 17 15 15 16 1 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 17 17 17 12 13 9 11 11 4 5 5 13 18 19 18 19 19 6 20 21 20 21 21 12 14 14 6 10 10 10 15 15 8 22 23 22 23 23 16 24 24 17 25 25 17 26 26 16 27 27 111.2607 111.8622 120.7664 120.0214 118.9122 116.6683 112.6046 130.7269 114.8924 106.2858 110.127 109.875 106.9909 108.5483 111.9293 105.6951 107.437 110.1722 111.0398 110.4096 120.5376 120.1975 118.8535 122.4405 123.5756 113.8021 120.316 118.2758 121.3796 106.1333 109.9914 109.4783 109.7955 112.8647 108.5493 120.3817 117.8803 121.7178 118.7937 119.3764 121.8239 119.8149 120.1579 120.0216 120.7395 119.327 119.9326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 12 12 12 9 9 13 13 7 7 7 5 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 6 6 6 18 18 18 19 19 19 12 12 14 14 11 11 14 14 11 11 12 12 1 1 10 10 10 10 24 24 12 12 25 25 14 14 26 1 1 1 1 1 2 2 2 2 2 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 9 9 9 12 12 7 7 13 13 13 7 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 6 20 21 10 15 4 5 8 22 23 2 13 18 19 13 18 19 1 20 21 1 20 21 3 10 3 10 2 22 23 2 22 23 2 22 23 3 6 3 6 1 15 1 15 16 24 16 24 17 25 17 25 17 26 17 26 16 27 16 27 15 27 15 -53.5246 -173.4758 68.6235 27.1089 -154.8125 0.8813 -179.2766 179.8241 -61.4651 57.7272 179.8077 -58.2993 179.9638 62.5751 115.342 -6.3949 -123.7836 -137.8027 -20.5074 102.1335 48.4865 165.7818 -71.5773 -2.7612 172.4982 170.9975 -13.7431 -63.3511 177.809 56.5631 56.4159 -62.4239 176.3301 174.0712 55.2313 -66.0147 160.5771 -14.6208 -11.9769 172.8253 7.2335 -170.7845 179.8862 1.8683 172.4115 -5.9814 -0.2669 -178.6598 179.9661 0.8447 -1.9767 178.9018 -1.1681 179.6948 177.162 -1.9752 0.4986 -179.1575 179.5975 -0.0586 1.0594 -179.2865 -179.8022 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.935456 0.000000 4.069151 3.039123 0.000000 6.408682 2.213959 5.249160 0.000000 6.734395 2.273574 4.577910 2.229719 0.000000 2.397107 2.841429 2.330714 4.643192 4.938914 0.000000 6.041505 1.422480 4.301406 1.231688 1.233107 4.161687 0.000000 3.673332 2.392014 2.867745 3.984227 4.665497 1.453535 3.697505 0.000000 1.429759 3.715346 3.614582 5.060319 5.626361 1.453912 4.797678 2.488222 0.000000 2.422384 4.270626 2.345842 6.203941 5.725346 2.409146 5.407981 3.777011 2.738969 0.000000 2.854394 3.092554 1.226473 5.180461 4.853337 1.390595 4.393225 2.475708 2.463209 1.478194 0.000000 1.368069 5.027277 3.583049 6.718933 6.585371 2.739602 6.121035 4.186901 2.325082 1.396043 2.479706 0.000000 4.514019 1.421499 3.557513 2.474672 3.507544 2.446298 2.379114 1.520402 3.137632 4.528670 3.297672 4.981511 0.000000 3.687585 5.059764 2.812250 7.016561 6.113225 3.700945 6.065411 4.961634 4.112922 1.397565 2.498495 2.420556 5.603993 0.000000 2.360700 6.306880 4.751237 7.920434 7.665973 4.133710 7.308183 5.579454 3.567244 2.418593 3.763552 1.394691 6.330787 2.797443 0.000000 4.154999 6.324594 4.200583 8.163138 7.252128 4.821741 7.250604 6.179921 4.916857 2.414656 3.773745 2.787932 6.825020 1.395748 2.417931 0.000000 3.642019 6.862331 4.996181 8.567720 7.956152 4.994530 7.803354 6.437783 4.700390 2.788826 4.265668 2.413219 7.136103 2.419669 1.394881 1.395456 0.000000 4.378777 2.629424 2.511026 4.422727 4.794525 2.078426 3.970819 1.096106 3.384074 4.017646 2.578129 4.680892 2.149422 5.021962 6.059522 6.327253 6.765316 0.000000 3.789105 3.351724 3.813491 4.580600 5.598561 2.085512 4.533320 1.094841 2.667034 4.452333 3.303356 4.589301 2.171656 5.731329 5.939044 6.859124 6.946831 1.772857 0.000000 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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|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|V|V|V|V|V|V|V|V -18.85676 -18.83508 -18.83133 -18.81702 -18.73936 -14.27387 -14.04729 -10.01263 -10.00707 -9.98580 -9.97729 -9.96737 -9.92133 -9.91726 -9.91382 -9.91253 -9.90797 -1.20941 -1.03974 -1.02892 -1.01457 -0.97483 -0.88780 -0.80048 -0.75492 -0.71592 -0.70431 -0.66606 -0.64828 -0.59930 -0.57272 -0.55879 -0.53860 -0.53277 -0.52726 -0.50728 -0.48642 -0.48256 -0.47452 -0.45137 -0.44262 -0.42550 -0.42342 -0.40700 -0.39443 -0.39292 -0.37524 -0.36385 -0.36030 -0.35434 -0.33812 -0.33121 -0.30997 -0.30550 -0.30322 -0.29515 -0.29019 -0.27209 -0.24046 -0.23092 -0.21450 -0.21279 -0.12353 -0.07585 -0.04038 -0.02752 0.01086 0.03537 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5.647842 3.653438 2.469422 3.829763 1.409357 6.604923 2.840511 0.000000 4.228559 6.942145 4.312154 9.080378 8.253219 4.881975 8.160185 6.237877 4.967892 2.450864 3.814981 2.815304 7.231866 1.408163 2.460034 0.000000 3.710361 7.400681 5.108897 9.375256 8.816562 5.064911 8.593933 6.500071 4.773000 2.830185 4.317645 2.427618 7.487032 2.446113 1.411113 1.418999 0.000000 4.419044 2.624136 2.298956 4.605758 4.832351 2.068948 4.066962 1.103606 3.428144 3.957592 2.489471 4.695223 2.177328 4.944503 6.075589 6.269135 6.740842 0.000000 3.820651 3.368340 3.639323 4.739412 5.656740 2.122462 4.618911 1.109198 2.865673 4.404681 3.240287 4.600149 2.143823 5.671340 5.943397 6.810823 6.918370 1.796402 0.000000 2.063809 3.917463 4.451683 5.005658 5.852294 2.113718 4.915018 2.636139 1.100964 3.784610 3.379923 3.293341 3.028586 5.192538 4.456914 5.997973 5.689593 3.681015 2.592430 0.000000 2.093918 3.508438 4.007039 4.857102 5.034570 2.132098 4.421555 3.169720 1.110876 2.968384 2.872830 2.686163 3.346804 4.206312 3.812514 4.988968 4.826171 4.004505 3.703175 1.816365 0.000000 5.515989 2.132531 4.576382 2.613119 3.913252 3.468124 2.753964 2.177685 4.145795 5.799147 4.469517 6.220563 1.105448 6.944948 7.616703 8.215253 8.502877 2.529120 2.440186 3.875541 4.424763 0.000000 4.327296 2.126588 4.629385 2.565884 3.876743 2.829427 2.716091 2.216883 2.886437 5.069803 4.059949 5.188140 1.106184 6.333768 6.506814 7.446175 7.516952 3.117879 2.557746 2.522873 2.953631 1.795459 0.000000 4.613552 5.574425 2.607445 7.880903 6.831948 4.074248 6.831813 5.135004 4.754341 2.157690 2.702409 3.426130 6.084815 1.094931 3.934610 2.191574 3.450569 4.855812 5.900162 5.809157 4.809164 6.954170 6.578503 0.000000 2.631694 7.379970 5.805993 9.020379 8.974380 4.829977 8.506413 6.212511 4.007057 3.452043 4.694841 2.166816 7.112516 3.934119 1.093801 3.461148 2.194408 6.765989 6.369737 4.606809 4.179783 8.108761 6.870944 5.027960 0.000000 5.322950 7.744385 4.989017 9.915443 8.904231 5.861574 8.926164 7.167296 6.029585 3.442898 4.694414 3.909734 8.147339 2.174700 3.448516 1.094467 2.182998 7.097069 7.780681 7.073529 6.002739 9.112208 8.417049 2.533901 4.365424 0.000000 4.589206 8.463933 6.180730 10.390825 9.814388 6.131768 9.620730 7.570283 5.745229 3.925662 5.412258 3.419817 8.547057 3.438008 2.169241 2.182876 1.095479 7.827077 7.948794 6.608274 5.762889 9.569484 8.528857 4.359720 2.524576 2.513214 0.000000 0.9980068 0.2232553 0.2111282 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= 183 183 183 184 184 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 39168 LenC2= 6619 LenP2D= 22100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.027117206260 -870.311869382762 0.715247823498 -871.056408864213 -0.744539481450 -871.401905537200 -0.345496672988 -871.429467162991 -0.027561625790 -871.479804800164 -0.050337637173 -871.481318731071 -0.001513930907 -871.485486955034 -0.004168223963 -871.485890791310 -0.000403836276 -871.485930063475 -0.000039272164 -871.485932858151 -0.000002794677 -871.486049839569 -0.000116981417 -871.486049840052 -0.000000000484 -871.486050072358 -0.000000232306 -871.486050181491 -0.000000109133 -871.486050247236 -0.000000065745 -871.486050254315 -0.000000007079 -871.486050255168 -0.000000000853 -871.486050255194 -0.000000000026 -871.486050255199 -0.000000000005 -871.486050255 20 8.690043632414e+02 -4.473364749935e+03 1.516155376407e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.62254736e-01 -1.64943833e+00 -4.76765955e-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 26 27 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002276713 -0.026056826 -0.004020711 0.042205469 0.028879753 0.030655094 -0.030840310 0.025392154 0.043845289 -0.048233724 -0.035470117 -0.035195139 0.006980381 0.035999286 0.003846619 0.002061120 -0.007090535 0.010080024 -0.000817114 0.003218658 -0.001218657 0.006711997 0.013970528 0.007287031 -0.013360943 -0.004441248 -0.000963070 -0.011920038 -0.003956819 0.000139723 0.023139359 -0.010510106 -0.027914237 0.024348651 0.013609399 -0.005032976 -0.009293908 -0.036473741 0.001700085 0.004573775 0.009670020 0.000743781 0.011185775 -0.006677085 -0.007735455 0.001858387 0.012842912 0.004605916 0.007609534 -0.001966986 -0.003616547 0.000664677 0.002677486 0.004729236 -0.004987494 -0.006672528 -0.001821172 -0.000454492 -0.005394297 0.000295306 0.000929728 0.004108356 -0.011935300 -0.006917153 -0.003001249 -0.001880966 -0.003721193 -0.002285417 -0.005853173 -0.007086333 -0.000250043 0.003999192 -0.000174404 -0.005815542 -0.002541351 0.002327950 0.005413295 0.000774390 0.005487016 0.000280692 -0.002972931 0.048233724 0.015563247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -871.511584415924 -871.511623950824 -0.000039534900 -871.511622802097 0.000001148727 -871.511624341202 -0.000001539105 -871.511624386577 -0.000000045375 -871.511624404612 -0.000000018035 -871.511624406285 -0.000000001673 -871.511624406690 -0.000000000406 -871.511624406702 -0.000000000012 -871.511624406730 -0.000000000028 -871.511624407 10 8.677105980968e+02 -4.393812297660e+03 1.477322788638e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 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 V V V V V V V V -18.852925 -18.847072 -18.846516 -18.815280 -18.745276 -14.266838 -14.052161 -10.015023 -10.014011 -9.988131 -9.985078 -9.968002 -9.932485 -9.927303 -9.922467 -9.922284 -9.917625 -1.172095 -1.018833 -1.002752 -0.977743 -0.957116 -0.874683 -0.794952 -0.737872 -0.708848 -0.699333 -0.656442 -0.636250 -0.597682 -0.572164 -0.557636 -0.530873 -0.521569 -0.512537 -0.505373 -0.482956 -0.475176 -0.473306 -0.443172 -0.438514 -0.420477 -0.412901 -0.406280 -0.396897 -0.389839 -0.369469 -0.365708 -0.355761 -0.354343 -0.337457 -0.333722 -0.309222 -0.308856 -0.303781 -0.292043 -0.286598 -0.281569 -0.243284 -0.229743 -0.217662 -0.216816 -0.140359 -0.085695 -0.077250 -0.047308 -0.001788 0.026125 0.038198 0.063508 0.072986 0.082839 0.095085 0.101806 0.105523 0.114079 0.124829 0.127636 0.132959 0.140361 0.144093 0.152566 0.162181 0.167376 0.188157 0.201739 0.208220 0.217496 0.224643 0.229169 0.249054 0.253060 0.257487 0.263957 0.270730 0.275520 0.291868 0.299442 0.307951 0.319005 0.336542 0.339574 0.346486 0.348741 0.358857 0.361584 0.371968 0.380641 0.391563 0.395552 0.406691 0.421843 0.427158 0.440760 0.445301 0.452830 0.457591 0.460316 0.475763 0.484139 0.506311 0.525967 0.536733 0.575281 0.586055 0.593852 0.605423 0.610008 0.621511 0.637435 0.651325 0.664163 0.689976 0.693728 0.721250 0.727323 0.743844 0.759133 0.795500 0.800811 0.825299 0.834320 0.836563 0.857817 0.874011 0.892507 0.893357 0.923843 0.949805 0.959135 0.976324 0.985903 1.006200 1.026630 1.042840 1.056232 1.096792 1.109560 1.126696 1.130705 1.144990 1.166619 1.193762 1.203244 1.286425 1.309318 1.450621 1.501839 1.562633 1.646015 1.681588 1.719243 1.764721 22.269020 22.451639 22.484373 22.498158 22.559173 22.566593 22.578953 22.651594 22.666091 22.761708 31.095685 31.498172 41.394364 41.455593 41.505840 41.533467 41.558568 29.116275 29.116256 29.116038 29.115999 29.117506 22.050322 22.045403 15.956587 15.959437 15.957870 15.955040 15.957607 15.952445 15.956258 15.954318 15.954706 15.955822 2.552725 2.829395 2.390756 2.666381 2.509108 2.175350 1.581456 1.678573 1.713329 1.689157 1.858440 1.955328 2.055097 1.819811 1.648126 2.315457 1.541626 1.732328 1.509931 2.568318 1.328843 1.462281 1.381341 1.331058 1.478158 1.438900 1.536734 1.335772 1.641305 1.351204 2.185020 1.828513 1.633641 1.542575 1.534648 2.455485 1.825809 2.469027 1.758145 2.275169 2.625640 1.283871 2.096337 2.205620 1.821623 2.971402 1.755846 3.606650 1.541369 1.862206 2.104533 2.129380 1.443198 1.680419 1.760535 1.758161 2.414120 1.575717 2.239379 1.809956 1.278299 1.317344 1.602773 1.558807 1.461393 1.479574 1.858326 1.926319 1.198306 1.698780 1.640191 1.724545 2.258504 1.464744 1.573296 1.706991 1.722375 2.021723 1.448838 1.691011 1.952550 2.354189 1.570936 1.417921 2.015099 1.884120 1.889052 2.207093 1.608187 2.035697 1.819306 1.934712 1.959223 1.837653 1.978200 2.020559 2.524815 2.102991 2.087082 2.132004 2.351972 2.250270 1.735410 1.887988 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 26 H 1S 2S 27 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|26 H 1S|2S|27 H 1S|2S 1.13238 0.85928 0.95016 0.90898 0.98010 1.12760 1.30948 0.17437 0.34309 0.46141 1.13277 0.85881 0.98452 0.93580 1.03474 1.06940 1.18547 0.31844 0.25680 0.39246 1.13252 0.85918 0.97337 0.86324 1.22948 1.10844 1.03675 0.41275 0.36237 0.28413 1.13278 0.85878 0.99830 0.91285 1.10500 1.06029 1.12198 0.33095 0.25581 0.37456 1.13280 0.85873 1.00248 0.91413 1.25261 0.89742 1.13323 0.38578 0.18312 0.36310 1.15917 0.83108 0.81770 0.69470 1.02282 1.05859 1.00810 0.23250 0.20753 0.14057 1.15987 0.83057 0.93894 0.47174 0.94006 0.95037 0.95954 0.21748 0.06605 0.25865 1.17426 0.81425 0.72989 0.65807 0.78286 0.95592 0.91500 0.03441 0.21775 0.14567 1.17443 0.81419 0.75258 0.64698 0.72810 0.97325 0.86530 0.05667 0.19604 0.10220 1.17427 0.81391 0.74688 0.45810 0.88695 0.90386 0.84618 0.01966 -0.06447 0.10783 1.17452 0.81398 0.79046 0.19531 0.87119 0.79513 0.82862 0.10856 0.10874 0.09273 1.17445 0.81382 0.77296 0.33918 0.90215 0.78006 0.84921 -0.04164 0.06641 0.12601 1.17443 0.81415 0.75243 0.62529 0.93591 0.69887 0.95484 0.11610 0.01520 0.16047 1.17441 0.81400 0.75622 0.56941 0.89867 0.89237 0.81180 0.06352 0.16333 0.19277 1.17434 0.81411 0.75058 0.54013 0.88922 0.90919 0.83212 0.07715 0.14294 0.22092 1.17439 0.81417 0.75260 0.53269 0.89933 0.90052 0.81400 0.06173 0.13725 0.15817 1.17445 0.81414 0.75961 0.52418 0.91793 0.87727 0.79743 0.15606 0.01077 0.16365 0.50061 0.21082 0.50893 0.25205 0.51636 0.24591 0.51213 0.24630 0.50951 0.24115 0.51267 0.25715 0.50954 0.21757 0.51069 0.23278 0.51480 0.24930 0.51500 0.24968 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 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.246857 -0.169207 -0.262246 -0.151294 -0.123394 -0.172756 0.206726 -0.428070 -0.309739 0.106839 0.220766 0.217393 -0.247686 -0.336495 -0.350691 -0.244862 -0.195490 0.288568 0.239019 0.237737 0.241569 0.249348 0.230186 0.272890 0.256524 0.235899 0.235324 0.00000 6.41405660e-01 -1.38600371e+00 -5.27672279e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6303 -3.5229 -1.3412 4.1070 -96.4893 -95.4945 -101.7990 14.9835 -8.3511 -1.9098 1.4383 2.4331 -3.8714 14.9835 -8.3511 -1.9098 132.2919 14.4418 -4.6444 10.5637 4.3329 21.2666 -0.0059 -5.7687 10.8542 8.4522 -5098.9600 -841.5279 -602.0643 0.2888 -326.7691 -36.4111 -28.7706 -48.9911 -59.4600 -983.2366 -953.0371 -242.1235 2.1739 -15.8146 -41.6556 0 -871.5116244 6.787E-9 3.56E-5 1.0693308,1.8089545,-2.8782852,11.1398583,-6.208863,-1.4199126 C01 [X(C10H10N2O5)] 0.6414057 -1.3860037 -0.5276723 @ 0.000028482 -0.000050500 -0.000028398 -0.000020525 0.000108937 -0.000026918 0.000006850 0.000003562 -0.000010777 0.000000999 -0.000013120 -0.000030206 0.000030698 -0.000099775 -0.000000768 -0.000035415 0.000009835 0.000001974 -0.000014446 0.000109195 0.000089735 0.000053440 0.000017477 -0.000013555 -0.000047095 0.000019023 0.000010189 -0.000043581 -0.000031353 0.000004834 0.000032775 -0.000036937 -0.000013612 0.000003455 0.000085578 0.000034043 -0.000019170 -0.000156015 -0.000012862 0.000041377 0.000017175 -0.000006579 -0.000004212 -0.000011371 -0.000007474 -0.000028199 -0.000012184 0.000012851 0.000005270 -0.000004460 -0.000010582 -0.000000574 -0.000019383 0.000000830 -0.000005720 -0.000001660 -0.000015284 -0.000003954 0.000005977 -0.000007240 0.000005374 0.000000758 0.000012331 0.000006755 0.000033686 0.000007546 0.000007833 0.000027201 0.000007302 0.000004141 -0.000008667 0.000003978 -0.000000928 0.000009735 -0.000004181 0.000001528 -0.000004740 0.000002131 -0.000005156 0.000002027 0.000000690 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000121985 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H10N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.11739999999986 0 1 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21864.inp" -scrdir="/scratch/" chk=000121985-Freq.chk nprocshared=8 mem=21GB #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 000121985 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 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| 0.000167 0.000054 0.053674 0.013317 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.933367e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.2672979623 190 448 190 62 62 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 27 27 27 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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.056452 0.000000 4.143725 3.613351 0.000000 6.637809 2.383915 5.984891 0.000000 6.918589 2.317687 5.383136 2.296219 0.000000 2.434052 2.950142 2.344796 4.917456 5.093266 0.000000 6.238737 1.525140 5.066918 1.271385 1.254780 4.366785 0.000000 3.695498 2.416865 2.828809 4.180696 4.734477 1.467701 3.811023 0.000000 1.473013 3.665954 3.647442 5.169382 5.566177 1.464202 4.805237 2.548850 0.000000 2.459916 4.725080 2.436265 6.869820 6.391826 2.431507 6.057035 3.803335 2.737997 0.000000 2.900677 3.522681 1.267107 5.781623 5.419945 1.407039 4.975321 2.490051 2.472999 1.494895 0.000000 1.413358 5.386213 3.684174 7.262771 7.104486 2.804536 6.635133 4.245397 2.382686 1.422598 2.533692 0.000000 4.559425 1.484462 3.885053 2.659611 3.603639 2.534476 2.493153 1.538855 3.144937 4.824789 3.582947 5.217477 0.000000 3.742295 5.663530 2.922610 7.889795 7.060478 3.739652 6.939003 5.005057 4.129682 1.416430 2.524089 2.444347 5.998578 0.000000 2.423032 6.731459 4.868117 8.554974 8.311725 4.213329 7.920007 5.647843 3.653438 2.469422 3.829764 1.409358 6.604923 2.840511 0.000000 4.228558 6.942144 4.312154 9.080378 8.253219 4.881975 8.160185 6.237877 4.967892 2.450863 3.814981 2.815305 7.231866 1.408163 2.460034 0.000000 3.710361 7.400680 5.108897 9.375255 8.816562 5.064910 8.593933 6.500071 4.772999 2.830184 4.317645 2.427618 7.487031 2.446113 1.411113 1.418999 0.000000 4.419043 2.624136 2.298956 4.605757 4.832352 2.068948 4.066962 1.103605 3.428144 3.957592 2.489470 4.695222 2.177328 4.944503 6.075589 6.269135 6.740841 0.000000 3.820652 3.368339 3.639324 4.739412 5.656740 2.122462 4.618911 1.109198 2.865673 4.404682 3.240288 4.600149 2.143822 5.671340 5.943397 6.810823 6.918370 1.796401 0.000000 2.063809 3.917462 4.451684 5.005657 5.852294 2.113718 4.915017 2.636139 1.100964 3.784610 3.379923 3.293340 3.028586 5.192538 4.456914 5.997973 5.689592 3.681014 2.592430 0.000000 2.093917 3.508438 4.007039 4.857101 5.034571 2.132098 4.421554 3.169720 1.110876 2.968383 2.872829 2.686163 3.346804 4.206312 3.812514 4.988967 4.826171 4.004504 3.703176 1.816365 0.000000 5.515989 2.132531 4.576383 2.613118 3.913251 3.468124 2.753963 2.177685 4.145795 5.799148 4.469517 6.220562 1.105448 6.944948 7.616703 8.215252 8.502877 2.529120 2.440186 3.875541 4.424763 0.000000 4.327296 2.126589 4.629385 2.565884 3.876744 2.829427 2.716091 2.216882 2.886437 5.069803 4.059949 5.188139 1.106185 6.333768 6.506814 7.446175 7.516952 3.117879 2.557746 2.522872 2.953631 1.795460 0.000000 4.613552 5.574425 2.607444 7.880903 6.831948 4.074247 6.831812 5.135004 4.754342 2.157689 2.702409 3.426130 6.084815 1.094931 3.934610 2.191574 3.450569 4.855812 5.900162 5.809156 4.809163 6.954171 6.578503 0.000000 2.631694 7.379969 5.805993 9.020379 8.974381 4.829977 8.506413 6.212511 4.007057 3.452043 4.694841 2.166816 7.112516 3.934120 1.093801 3.461148 2.194408 6.765989 6.369738 4.606809 4.179783 8.108761 6.870944 5.027960 0.000000 5.322951 7.744386 4.989018 9.915443 8.904232 5.861574 8.926164 7.167297 6.029585 3.442898 4.694415 3.909735 8.147340 2.174701 3.448517 1.094468 2.182998 7.097069 7.780682 7.073529 6.002739 9.112209 8.417049 2.533901 4.365425 0.000000 4.589206 8.463932 6.180730 10.390824 9.814388 6.131767 9.620729 7.570283 5.745229 3.925662 5.412258 3.419817 8.547056 3.438008 2.169240 2.182876 1.095479 7.827076 7.948794 6.608274 5.762888 9.569484 8.528856 4.359719 2.524575 2.513215 0.000000 C10H10N2O5 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 0 0 228.11739999999986 AuxInfo=1/0/N:16,17,14,15,8,13,9,10,12,11,6,7,3,4,5,1,2/E:(14,15)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,10.3,13.1,14.1,15.1/rA:27OOO1O1O1NNCCC3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;s2s4s5;s6;s1s6;;s3s6s10;s1s10;s2s8;s10;s12;s14;s15s16;s8;s8;s9;s9;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9980069 0.2232553 0.2111282 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= 7503 NPrTT= 39168 LenC2= 6619 LenP2D= 22100. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 7.17D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -871.051963493853 -869.577889065870 1.474074427983 -870.483506250273 -0.905617184403 -869.220703179945 1.262803070328 -871.468373967781 -2.247670787836 -871.352582149389 0.115791818392 -871.476385313978 -0.123803164589 -871.510406871717 -0.034021557739 -871.511345274445 -0.000938402728 -871.511524280678 -0.000179006233 -871.511559435330 -0.000035154651 -871.511561369350 -0.000001934020 -871.511596405432 -0.000035036081 -871.511595413936 0.000000991496 -871.511596846818 -0.000001432882 -871.511596827451 0.000000019367 -871.511596956418 -0.000000128967 -871.511596983713 -0.000000027295 -871.511596986482 -0.000000002769 -871.511596986488 -0.000000000005 -871.511596986599 -0.000000000111 -871.511596986566 0.000000000034 -871.511596987 22 8.677107648108e+02 -4.393812419098e+03 1.477322759338e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168243301. IVT= 129876 IEndB= 129876 NGot= 2818572288 MDV= 2653812828 LenX= 2653812828 LenY= 2653776287 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121580. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.45D-15 1.19D-09 XBig12= 3.70D+02 9.41D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.45D-15 1.19D-09 XBig12= 4.00D+02 6.92D+00. 81 vectors produced by pass 2 Test12= 9.45D-15 1.19D-09 XBig12= 1.84D+00 2.66D-01. 81 vectors produced by pass 3 Test12= 9.45D-15 1.19D-09 XBig12= 1.49D-03 4.98D-03. 72 vectors produced by pass 4 Test12= 9.45D-15 1.19D-09 XBig12= 3.05D-07 7.48D-05. 12 vectors produced by pass 5 Test12= 9.45D-15 1.19D-09 XBig12= 1.77D-11 4.89D-07. 3 vectors produced by pass 6 Test12= 9.45D-15 1.19D-09 XBig12= 3.60D-15 5.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 411 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.201 14.102 142.462 -13.684 4.073 96.641 316.140 34.427 353.937 -28.779 22.596 181.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1138.200S 2017-08-27T19:57:40.000+02:00 -18.85291 -18.84707 -18.84651 -18.81527 -18.74528 -14.26684 -14.05215 -10.01503 -10.01401 -9.98813 -9.98508 -9.96799 -9.93249 -9.92731 -9.92247 -9.92229 -9.91763 -1.17209 -1.01883 -1.00275 -0.97774 -0.95712 -0.87468 -0.79495 -0.73787 -0.70885 -0.69934 -0.65644 -0.63625 -0.59768 -0.57216 -0.55764 -0.53087 -0.52157 -0.51253 -0.50537 -0.48295 -0.47517 -0.47331 -0.44317 -0.43851 -0.42048 -0.41290 -0.40628 -0.39690 -0.38984 -0.36947 -0.36571 -0.35576 -0.35435 -0.33746 -0.33373 -0.30922 -0.30886 -0.30378 -0.29204 -0.28659 -0.28157 -0.24328 -0.22974 -0.21766 -0.21682 -0.14036 -0.08570 -0.07724 -0.04731 -0.00179 0.02613 0.03821 0.06351 0.07299 0.08283 0.09509 0.10180 0.10552 0.11407 0.12483 0.12764 0.13295 0.14036 0.14409 0.15257 0.16219 0.16737 0.18813 0.20175 0.20820 0.21747 0.22464 0.22916 0.24904 0.25304 0.25746 0.26396 0.27074 0.27549 0.29184 0.29945 0.30795 0.31902 0.33652 0.33957 0.34651 0.34876 0.35887 0.36160 0.37197 0.38064 0.39160 0.39551 0.40668 0.42183 0.42713 0.44075 0.44528 0.45284 0.45759 0.46031 0.47575 0.48413 0.50630 0.52598 0.53674 0.57527 0.58606 0.59386 0.60544 0.61001 0.62154 0.63746 0.65133 0.66420 0.68997 0.69373 0.72125 0.72732 0.74384 0.75914 0.79548 0.80078 0.82528 0.83430 0.83655 0.85782 0.87401 0.89250 0.89334 0.92383 0.94979 0.95913 0.97633 0.98589 1.00615 1.02663 1.04282 1.05625 1.09677 1.10955 1.12666 1.13070 1.14499 1.16660 1.19376 1.20321 1.28640 1.30931 1.45062 1.50181 1.56263 1.64603 1.68159 1.71925 1.76473 22.26901 22.45165 22.48437 22.49816 22.55917 22.56659 22.57896 22.65159 22.66608 22.76170 31.09569 31.49818 41.39437 41.45560 41.50584 41.53347 41.55856 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 26 27 O O O O O N N C C C C C C C C C C H H H H H H H H H H -0.246881 -0.169241 -0.262224 -0.151290 -0.123396 -0.172533 0.206696 -0.428076 -0.309880 0.106822 0.220600 0.217500 -0.247534 -0.336519 -0.350723 -0.244830 -0.195515 0.288551 0.238996 0.237733 0.241599 0.249332 0.230147 0.272900 0.256554 0.235877 0.235334 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 17 O O O O O N N C C C C C C C C C C -0.246881 -0.169241 -0.262224 -0.151290 -0.123396 -0.172533 0.206696 0.099471 0.169452 0.106822 0.220600 0.217500 0.231946 -0.063619 -0.094169 -0.008953 0.039819 0.00000 5.65655153e-01 -1.50453377e+00 -1.66199589e-01 1.88200507e+02 1.41018798e+01 1.42462051e+02 -1.36843347e+01 4.07339735e+00 9.66412712e+01 -5.8271 -0.0010 -0.0008 -0.0007 3.4798 7.1385 21.7072 29.6267 35.4641 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 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|A|A|A|A|A|A 21.5656 29.5593 35.4547 68.7412 112.0353 127.9413 161.7974 188.2632 199.5808 233.6354 278.3127 300.4693 341.1340 380.0730 422.0373 471.0502 474.4602 489.4369 520.2690 529.7682 578.3344 628.2730 641.3141 652.2060 678.5380 718.6012 752.2504 763.0203 781.5193 799.0734 829.8697 876.6717 880.3290 947.5305 967.1266 987.2434 994.2580 998.2285 1025.5714 1052.2366 1055.7438 1097.9600 1149.5612 1162.6893 1165.6132 1180.6461 1200.1393 1225.6060 1250.1943 1280.5651 1289.2440 1335.5192 1350.1650 1374.8533 1390.5385 1419.2413 1440.2716 1446.9324 1466.1980 1468.4772 1479.6223 1522.7897 1576.7117 1606.4046 1622.1053 2954.2925 2979.0968 3001.5689 3064.4476 3080.0012 3095.0264 3139.1255 3153.2582 3167.8684 3177.5799 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