Gaussian 09 GINC-KIMIK2077 CBGUSER 000223542 EM64L-G09RevD.01 3-Dec-2017 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 248.15339999999986 0 1 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21967.inp" -scrdir="/scratch/" chk=000223542.chk nprocshared=4 mem=3GB #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 000223542 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 8 11 12 16 9 11 17 10 16 18 12 16 19 10 11 13 14 15 10 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.5173 1.3363 1.2153 1.2172 1.4176 1.3924 1.4637 1.3909 1.4338 1.4825 1.4464 1.4228 1.4892 1.3921 1.387 1.5161 1.5258 1.5161 1.4213 1.4368 1.0972 1.0956 1.1029 1.098 1.098 1.0956 1.1029 1.0956 1.0972 1.1045 1.1081 1.1081 1.1042 1.1074 1.1042 1.1067 1.1035 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 9 9 11 10 10 16 12 12 16 10 1 1 1 13 13 14 4 4 10 5 5 7 1 1 4 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 3 3 5 4 4 4 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 11 17 17 16 18 18 16 19 19 11 13 14 15 14 15 15 10 12 12 7 9 9 4 7 7 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.8568 105.9294 125.2373 128.8333 119.8539 120.4341 119.712 126.2817 118.2999 115.4184 104.0206 108.4203 97.8422 108.4113 113.243 114.2005 113.2412 105.94 129.7299 124.3301 128.2372 120.5195 111.2433 117.1701 129.9631 112.8668 119.5155 128.7569 111.7277 111.8181 111.5559 111.8167 107.7864 106.5402 107.0347 111.5611 111.5686 111.0743 106.7637 107.8282 107.8316 111.8148 111.5573 111.8178 107.0335 106.5399 107.7888 120.1727 122.5402 117.2871 110.438 110.4224 110.4305 109.1929 109.1891 107.0941 110.2274 110.0507 110.227 108.9117 108.4717 108.9124 109.8057 110.4174 110.4175 108.921 108.9223 108.3148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 8 8 11 11 17 17 9 9 17 17 9 9 9 11 11 11 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 19 19 12 12 19 19 12 12 12 16 16 16 11 11 10 10 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 4 4 12 12 4 4 10 10 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 8 8 8 11 11 9 9 9 9 11 11 11 11 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 12 13 14 15 4 7 10 12 10 12 1 7 1 7 29 30 31 29 30 31 7 9 7 9 3 6 3 6 32 33 34 32 33 34 2 9 2 9 3 5 3 5 35 36 37 35 36 37 5 9 1 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 7 5 7 2 6 2 6 62.2046 179.9627 -62.2839 -179.9125 0.0873 -0.01 179.9994 -179.9674 0.042 -179.9876 0.0126 -0.0322 179.9679 -179.9027 -59.0309 59.2249 0.1499 121.0217 -120.7225 179.9989 -0.0018 -0.0013 179.998 179.9999 0.0026 0.0001 -179.9972 -59.881 179.9747 59.8297 120.1188 -0.0256 -120.1705 179.9974 -0.0064 -0.0041 179.9921 -179.9954 0.0019 0.0061 -179.9967 0.0588 -120.0611 120.1804 -179.9425 59.9376 -59.8209 -179.9978 0.0028 179.9906 -0.0096 47.5425 168.3351 -71.8357 -59.8885 60.904 -179.2667 168.5165 -70.691 49.1383 59.552 -59.7673 179.8877 173.5244 54.2052 -66.1399 -54.4097 -173.7289 65.926 71.7721 -168.4005 -47.6041 -49.2068 70.6206 -168.583 179.1974 -60.9752 59.8211 -179.9949 0.0046 -0.0035 179.9959 -0.008 179.9963 -179.9971 0.0071 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 202 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10072 LenP2D= 32351. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.25D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00313 0.00424 0.00512 0.00552 0.00600 0.00849 0.00987 0.01155 0.01231 0.01270 0.01318 0.01387 0.01415 0.01477 0.01643 0.01681 0.01750 0.01820 0.02110 0.03468 0.04201 0.05588 0.05615 0.05677 0.05717 0.05732 0.05923 0.06785 0.07331 0.07362 0.07481 0.07571 0.07606 0.07642 0.08216 0.14326 0.15916 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16014 0.16076 0.16304 0.16830 0.18746 0.23374 0.24154 0.25000 0.25000 0.25000 0.25000 0.25000 0.25007 0.25071 0.25499 0.26491 0.28603 0.29808 0.30815 0.30836 0.32760 0.32804 0.32878 0.32994 0.33187 0.33222 0.33223 0.33269 0.33300 0.33325 0.33513 0.33736 0.33906 0.33946 0.33995 0.34050 0.34111 0.34183 0.34203 0.34813 0.35826 0.36396 0.37130 0.38336 0.39611 0.40808 0.41869 0.43511 0.45274 0.46149 0.46704 0.48770 0.60555 0.73373 0.97198 RFO step: Lambda=-4.57517942D-07. 1 2 3 0.00133382 0.00000201 0.00000000 0.00000192 0.00000012 0.00000012 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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.90461 2.57088 2.40356 2.39201 2.66990 2.62212 2.77718 2.61890 2.67969 2.78610 2.73630 2.68343 2.79782 2.62249 2.58044 2.90998 2.90339 2.90999 2.65145 2.71061 2.08655 2.08839 2.08098 2.08517 2.08518 2.08668 2.08098 2.08840 2.08654 2.07908 2.08250 2.08257 2.08471 2.07820 2.08471 2.07841 2.08321 2.08320 2.11525 1.84950 2.21673 2.21696 2.08900 2.10721 2.08698 2.21810 2.05164 2.01345 1.80698 1.90114 1.77025 1.90109 1.95448 1.97050 1.95446 1.83621 2.28869 2.15828 2.19931 2.12677 1.95710 2.06036 2.24784 1.97499 2.12340 2.22005 1.93974 1.93012 1.90502 1.93544 1.88735 1.90692 1.89808 1.93226 1.93232 1.91487 1.89460 1.89445 1.89446 1.93539 1.90503 1.93013 1.89807 1.90692 1.88737 2.12764 2.12107 2.03448 1.88752 1.92435 1.92454 1.92016 1.91995 1.88755 1.92280 1.87547 1.92276 1.92268 1.89754 1.92273 1.87068 1.92192 1.92191 1.93053 1.93058 1.88855 1.07692 3.14047 -1.07920 -3.14089 0.00079 -0.00007 -3.14143 -3.14128 0.00054 -3.14145 0.00007 -0.00025 3.14127 -3.13905 -1.03896 1.04418 0.00300 2.10310 -2.09695 -3.14152 0.00006 0.00009 -3.14152 -3.14151 -0.00001 0.00007 3.14156 -1.04706 3.14125 1.04635 2.09455 -0.00033 -2.09523 3.14142 -0.00010 -0.00015 3.14151 3.14154 0.00004 -0.00008 -3.14158 0.00017 -2.10079 2.10119 -3.14140 1.04082 -1.04039 3.14156 -0.00002 3.14148 -0.00003 0.96906 3.04330 -1.14918 -0.97463 1.09961 -3.09287 3.08326 -1.12568 0.96502 1.05067 -1.05141 3.14119 3.07537 0.97329 -1.11729 -0.97397 -3.07605 1.11656 1.14842 -3.04408 -0.96980 -0.96581 1.12487 -3.08404 3.09207 -1.10043 0.97385 -3.14152 0.00006 -0.00014 3.14144 -0.00005 3.14147 -3.14137 0.00015 -0.00010 -0.00011 -0.00001 -0.00026 0.00008 -0.00008 -0.00007 0.00001 0.00000 -0.00001 -0.00002 0.00013 0.00003 -0.00006 -0.00003 0.00000 -0.00002 -0.00001 -0.00012 0.00008 0.00002 0.00004 0.00005 0.00005 0.00004 0.00000 0.00006 0.00003 0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00006 0.00001 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00007 0.00001 -0.00008 0.00006 0.00002 0.00000 -0.00001 0.00000 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-0.00009 0.00007 -0.00007 0.00009 2.90397 2.57067 2.40352 2.39168 2.67001 2.62199 2.77698 2.61898 2.67963 2.78611 2.73595 2.68386 2.79793 2.62236 2.58038 2.90995 2.90329 2.90996 2.65113 2.71092 2.08659 2.08848 2.08119 2.08532 2.08532 2.08669 2.08119 2.08848 2.08658 2.07907 2.08245 2.08252 2.08469 2.07817 2.08468 2.07843 2.08319 2.08319 2.11562 1.84956 2.21674 2.21688 2.08912 2.10707 2.08700 2.21840 2.05174 2.01305 1.80719 1.90119 1.77047 1.90114 1.95460 1.97001 1.95460 1.83623 2.28867 2.15829 2.19931 2.12684 1.95703 2.06071 2.24770 1.97477 2.12377 2.21982 1.93959 1.93044 1.90514 1.93530 1.88757 1.90695 1.89752 1.93225 1.93231 1.91476 1.89466 1.89449 1.89450 1.93525 1.90515 1.93046 1.89750 1.90697 1.88759 2.12812 2.12093 2.03414 1.88745 1.92434 1.92455 1.92024 1.92001 1.88748 1.92282 1.87553 1.92278 1.92262 1.89756 1.92266 1.87083 1.92205 1.92205 1.93034 1.93036 1.88855 1.07750 3.14132 -1.07807 -3.14088 0.00076 0.00000 -3.14134 -3.14125 0.00060 -3.14152 0.00002 -0.00028 3.14127 -3.13885 -1.03871 1.04434 0.00316 2.10330 -2.09683 -3.14155 -0.00002 0.00007 -3.14159 3.14143 0.00015 -0.00019 -3.14147 -1.04707 3.14126 1.04639 2.09455 -0.00030 -2.09517 3.14158 -0.00010 0.00003 3.14154 -3.14137 -0.00009 0.00019 3.14146 0.00008 -2.10082 2.10099 -3.14148 1.04081 -1.04056 3.14157 0.00004 3.14150 -0.00004 0.97242 3.04720 -1.14599 -0.97163 1.10315 -3.09003 3.08640 -1.12200 0.96800 1.05074 -1.05140 3.14124 3.07567 0.97353 -1.11702 -0.97414 -3.07627 1.11636 1.14534 -3.04788 -0.97306 -0.96867 1.12129 -3.08707 3.08936 -1.10386 0.97095 -3.14156 -0.00003 -0.00020 3.14134 -0.00014 3.14154 -3.14144 0.00024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000036 0.007904 0.001334 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.077110e-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 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 19 19 19 8 11 12 16 9 11 17 10 16 18 12 16 19 10 11 13 14 15 10 12 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 1.5371 1.3605 1.2719 1.2658 1.4128 1.3876 1.4696 1.3859 1.418 1.4743 1.448 1.42 1.4805 1.3878 1.3655 1.5399 1.5364 1.5399 1.4031 1.4344 1.1042 1.1051 1.1012 1.1034 1.1034 1.1042 1.1012 1.1051 1.1042 1.1002 1.102 1.102 1.1032 1.0997 1.1032 1.0998 1.1024 1.1024 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 8 9 9 11 10 10 16 12 12 16 10 1 1 1 13 13 14 4 4 10 5 5 7 1 1 4 2 2 6 8 8 8 20 20 21 8 8 8 23 23 24 8 8 8 26 26 27 3 3 5 4 4 4 29 29 30 5 5 5 32 32 33 6 6 6 35 35 36 1 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 11 11 17 17 16 18 18 16 19 19 11 13 14 15 14 15 15 10 12 12 7 9 9 4 7 7 6 9 9 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 6 6 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.195 105.9683 127.0091 127.0226 119.691 120.734 119.575 127.0876 117.5502 115.3622 103.5323 108.9272 101.4278 108.9245 111.9837 112.9015 111.9825 105.2072 131.1325 123.6602 126.0111 121.8552 112.1337 118.0501 128.7915 113.1584 121.6616 127.1994 111.139 110.5875 109.1494 110.8923 108.1374 109.2584 108.752 110.7106 110.714 109.7138 108.5528 108.5438 108.5448 110.8899 109.1502 110.5882 108.7517 109.2586 108.1385 121.9048 121.5282 116.567 108.1468 110.257 110.2683 110.0171 110.0052 108.1485 110.1681 107.4565 110.1659 110.1617 108.7211 110.1642 107.1821 110.1181 110.1174 110.6114 110.6139 108.2062 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 11 8 8 11 11 17 17 9 9 17 17 9 9 9 11 11 11 16 16 18 18 10 10 18 18 10 10 10 16 16 16 16 16 19 19 12 12 19 19 12 12 12 16 16 16 11 11 10 10 1 1 1 14 14 14 15 15 15 1 1 1 13 13 13 15 15 15 1 1 1 13 13 13 14 14 14 4 4 12 12 4 4 10 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 8 8 8 11 11 9 9 9 9 11 11 11 11 17 17 17 17 17 17 10 10 10 10 16 16 16 16 18 18 18 18 18 18 12 12 12 12 16 16 16 16 19 19 19 19 19 19 10 10 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 10 12 12 12 13 14 15 4 7 10 12 10 12 1 7 1 7 29 30 31 29 30 31 7 9 7 9 3 6 3 6 32 33 34 32 33 34 2 9 2 9 3 5 3 5 35 36 37 35 36 37 5 9 1 4 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 5 7 5 7 2 6 2 61.7027 179.9358 -61.8336 -179.9595 0.0454 -0.0041 -179.9909 -179.982 0.0311 -179.992 0.0038 -0.0141 179.9817 -179.8544 -59.528 59.8269 0.1721 120.4985 -120.1465 -179.9957 0.0034 0.0053 -179.9956 180.005 -0.0007 0.004 -180.0017 -59.9924 179.9803 59.9512 120.0087 -0.0187 -120.0478 179.9902 -0.0059 -0.0084 179.9955 -180.0033 0.0024 -0.0047 180.001 0.0099 -120.3667 120.3891 -179.9888 59.6346 -59.6097 179.9981 -0.001 179.9935 -0.0017 55.5229 174.3683 -65.8433 -55.8424 63.003 -177.2086 176.658 -64.4966 55.2918 60.1989 -60.2413 179.9771 176.2058 55.7656 -64.016 -55.8043 -176.2445 63.9739 65.7997 -174.4132 -55.5656 -55.337 64.4501 -176.7023 177.1628 -63.0501 55.7975 -179.996 0.0033 -0.0079 179.9913 -0.0027 179.9932 -179.9874 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.432180 0.000000 7.056431 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3.712437 7.463223 7.244010 7.360313 4.291412 5.791648 5.980013 6.769724 6.633985 6.871039 0.000000 6.484761 6.093050 2.299923 5.601469 2.087074 3.923715 4.027037 6.782907 4.524640 3.366241 5.303551 4.857351 6.443030 8.311958 6.444806 2.510893 7.016505 1.099737 4.836513 6.961364 7.035893 5.387235 8.719116 8.718326 8.831844 5.389301 7.036938 6.964796 7.658077 7.339641 7.340608 1.806309 0.000000 5.270754 6.143797 3.578955 4.864458 2.124170 4.404338 2.942334 5.382376 4.125581 2.797219 4.256103 4.890625 5.258153 6.901960 4.802485 3.224587 6.313394 1.103179 5.616914 5.976581 5.790563 4.288555 7.244777 7.462434 7.360289 3.714065 5.361695 5.286661 6.769954 6.870141 6.633219 1.793110 1.806332 0.000000 7.365406 2.254973 3.806130 5.048471 4.501880 2.088960 6.017707 8.654321 3.901286 4.692391 6.132477 2.486127 8.873686 9.741551 8.875640 3.357539 5.410303 5.825945 1.099849 8.886887 9.915246 8.236295 9.755153 9.754384 10.723919 8.237842 9.916809 8.890966 6.508487 5.173449 5.178585 6.447914 5.829274 6.448126 0.000000 7.837707 3.568588 2.695646 5.703818 4.064453 2.128390 6.068464 8.939935 4.376167 4.700248 6.518807 3.234398 9.133152 10.185523 8.880668 2.732387 6.395908 5.117281 1.102388 9.339111 10.088802 8.359634 10.216326 10.370931 11.079960 8.081732 9.850827 8.917241 7.449665 6.400896 6.151194 5.934039 4.863997 5.658011 1.810682 0.000000 7.837799 3.568734 2.695357 5.703938 4.064323 2.128377 6.068438 8.939793 4.376286 4.700233 6.518861 3.234526 8.878498 10.185226 9.134990 2.732192 6.396207 5.117091 1.102384 8.912885 9.848982 8.080022 10.371438 10.215179 11.079614 8.361379 10.089998 9.343025 7.449255 6.147647 6.405830 5.657532 4.863865 5.934057 1.810706 1.786027 0.000000 0.7293899 0.2270629 0.1809027 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 10054 LenP2D= 32298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.25D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -911.167072802879 -910.869046911711 0.298025891168 -911.487427850861 -0.618380939150 -911.588016241487 -0.100588390626 -911.627740471165 -0.039724229678 -911.638407330796 -0.010666859631 -911.639584111672 -0.001176780876 -911.639675326468 -0.000091214795 -911.639692990141 -0.000017663673 -911.639767247424 -0.000074257283 -911.639765961919 0.000001285505 -911.639768079570 -0.000002117651 -911.639768153395 -0.000000073825 -911.639768241063 -0.000000087668 -911.639768245299 -0.000000004236 -911.639768245530 -0.000000000231 -911.639768245572 -0.000000000043 -911.639768245570 0.000000000003 -911.639768246 18 9.078337536797e+02 -5.166879683603e+03 1.827885806548e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.17264868e+00 1.18690779e-01 9.82783677e-04 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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003873343 -0.003279525 0.000003754 -0.013509957 -0.080291952 0.000119449 -0.053873445 0.040555373 -0.000069573 -0.004913014 0.011056574 -0.000032736 0.005705683 -0.000149382 -0.000002753 -0.001180719 0.008403228 -0.000006282 0.003785925 -0.008976504 0.000006808 0.003123508 -0.013061637 -0.000008805 0.003406999 0.011828321 -0.000008457 -0.001298552 -0.020522442 0.000031358 -0.031101855 0.006371022 0.000007001 0.012179482 0.065947054 -0.000103071 -0.006825598 0.011023795 0.009575355 0.011238731 0.000133618 -0.000000589 -0.006808807 0.011006215 -0.009611066 0.047786871 -0.032743206 0.000060345 0.000696491 -0.008822886 0.000032374 -0.001825333 0.001212531 -0.000005726 -0.000212468 -0.001919034 0.000013923 0.002240148 -0.005146124 0.002655750 0.006674149 0.001821211 -0.001213669 -0.000459955 -0.000776498 -0.002967884 -0.001745922 -0.000217497 -0.004419908 -0.001745923 -0.000220634 0.004433779 0.004835269 0.004124014 -0.000001628 -0.000463562 -0.000777381 0.002973934 0.006673366 0.001830140 0.001225099 0.002248863 -0.005145262 -0.002646863 -0.001966829 0.003991144 -0.000009990 0.001443874 0.002173256 -0.002216056 0.001430202 0.002158489 0.002192325 0.000358337 -0.001105912 -0.000122099 0.002078767 -0.006956264 0.000013689 0.000357001 -0.001110792 0.000128143 0.005876354 0.004594318 -0.000013120 0.000953277 0.001496350 0.000440624 0.000965298 0.001496277 -0.000453435 0.080291952 0.014186134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -911.650389698989 -911.653241278428 -0.002851579440 -911.653224983663 0.000016294765 -911.653246833887 -0.000021850224 -911.653225954836 0.000020879051 -911.653223018064 0.000002936772 -911.653227123394 -0.000004105330 -911.653227075085 0.000000048309 -911.653227250106 -0.000000175020 -911.653227262406 -0.000000012300 -911.653227262623 -0.000000000218 -911.653227262691 -0.000000000068 -911.653227262702 -0.000000000010 -911.653227263 13 9.074663599999e+02 -5.156643158261e+03 1.822892133939e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 402653184 MDV= 73478895 LenX= 73478895 LenY= 73427378 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= 25651 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814290 -18.738159 -18.737767 -14.074243 -14.063207 -14.051808 -14.008115 -10.034784 -10.031645 -10.012837 -9.990339 -9.983418 -9.947084 -9.940090 -9.931000 -9.916828 -9.900815 -9.895460 -9.895438 -1.009642 -0.977738 -0.948387 -0.940505 -0.889452 -0.851986 -0.831778 -0.755134 -0.718596 -0.668935 -0.662943 -0.646121 -0.637671 -0.636643 -0.601338 -0.583786 -0.555431 -0.526643 -0.502444 -0.487375 -0.459517 -0.456615 -0.454513 -0.429537 -0.419136 -0.412903 -0.409218 -0.401326 -0.400396 -0.380213 -0.378574 -0.376602 -0.367740 -0.362752 -0.359441 -0.355608 -0.349791 -0.344019 -0.339365 -0.336827 -0.333724 -0.326537 -0.323638 -0.300917 -0.298337 -0.266874 -0.250569 -0.234025 -0.232029 -0.224774 -0.207225 -0.183554 -0.059609 -0.022532 0.001867 0.021790 0.066258 0.071301 0.079111 0.081173 0.089523 0.093250 0.101923 0.105452 0.109930 0.111315 0.111511 0.130250 0.133798 0.144881 0.148001 0.153932 0.155685 0.157906 0.159884 0.169944 0.170129 0.173769 0.176131 0.183860 0.185018 0.188970 0.192777 0.195133 0.204106 0.216280 0.218052 0.220583 0.231586 0.241118 0.243239 0.247534 0.253914 0.258047 0.267668 0.273631 0.278160 0.286821 0.288530 0.289035 0.303068 0.307035 0.317243 0.330807 0.333504 0.338587 0.354009 0.356873 0.360331 0.362192 0.369455 0.371647 0.382412 0.386198 0.389168 0.399169 0.426753 0.427553 0.434398 0.447383 0.458607 0.474013 0.479348 0.484891 0.499961 0.504021 0.521391 0.531349 0.540891 0.581123 0.599395 0.618033 0.631668 0.639276 0.679006 0.708602 0.725602 0.749666 0.772347 0.785163 0.790135 0.811844 0.817901 0.826104 0.826367 0.852757 0.861644 0.870646 0.880915 0.885503 0.902782 0.916990 0.936867 0.948993 0.949404 0.960189 0.986038 1.017854 1.035481 1.055420 1.060574 1.066970 1.073829 1.080940 1.091418 1.102538 1.119310 1.126815 1.132070 1.141783 1.157742 1.173336 1.177638 1.201144 1.218141 1.219940 1.240063 1.244463 1.258247 1.276547 1.316530 1.428588 1.453925 1.468477 1.563868 1.682484 1.728744 1.823430 22.316244 22.397229 22.464189 22.484422 22.537397 22.556020 22.568857 22.604228 22.615450 22.618824 22.636461 22.710032 31.475138 31.496835 31.505055 31.588685 41.549678 41.559182 41.575873 29.115677 29.117610 29.117641 22.045045 22.044929 22.045741 22.046000 15.959066 15.956170 15.956653 15.962721 15.952909 15.951591 15.957256 15.957115 15.957021 15.955416 15.955344 15.955642 2.301281 2.207466 2.331780 2.307854 2.199544 2.203085 2.046851 1.535911 1.748257 1.604529 1.766741 1.642324 1.419353 1.348419 1.837080 1.725747 1.763249 1.529033 1.760989 1.734881 1.551158 1.468445 1.135547 1.203155 1.575475 1.080150 1.219973 1.106791 1.737400 1.117779 1.357769 1.656410 1.379118 1.946229 1.097254 1.284494 1.487881 1.206624 1.490445 1.735483 1.082176 1.536054 1.348281 1.540349 1.843927 1.814670 1.963847 1.953153 2.351820 2.010763 2.448944 1.977696 2.113178 2.219054 2.208667 2.365926 1.586161 1.671008 2.168933 1.621044 1.586556 1.454487 1.313318 1.273048 1.273370 1.567980 1.124830 1.782513 1.446218 1.077977 1.856660 1.079948 1.075906 0.727593 1.342797 1.726255 0.937036 1.732819 1.047069 0.952151 1.437965 1.811960 1.242133 1.651985 1.505447 1.963916 1.553569 1.423349 1.472220 1.739789 1.326740 1.854746 1.943912 1.586644 1.639221 1.325837 1.524275 2.053695 2.011645 1.151746 1.391061 1.272315 1.992821 2.594932 2.341810 1.617115 2.164765 2.306259 0.964949 2.350052 2.501012 1.386412 1.311257 1.931039 2.568378 2.557838 2.210701 1.504664 2.002629 2.252381 2.675733 1.809111 2.264755 2.945044 2.494410 2.064996 1.622164 2.952959 3.094935 2.366111 2.518981 2.281059 2.299791 2.429042 2.285261 2.459703 2.311162 2.328988 2.672580 2.668327 2.646944 2.867670 2.718977 2.549149 3.043804 2.937539 2.767808 2.846426 2.911340 2.962656 2.900192 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1.17424 0.81406 0.76489 0.30537 0.85753 0.90091 0.84726 -0.03981 0.08044 0.21026 1.17432 0.81422 0.78127 0.18910 0.81061 0.86225 0.86147 -0.07535 0.15183 0.17246 1.17448 0.81395 0.78487 0.21514 0.88472 0.84788 0.77458 0.11959 0.04942 0.17393 1.17422 0.81429 0.72405 0.70602 0.94417 0.90944 0.87075 0.22534 0.20673 0.14229 1.17423 0.81424 0.72660 0.70274 0.87629 0.90569 0.93530 0.15205 0.18370 0.23644 1.17422 0.81429 0.72406 0.70600 0.94416 0.90961 0.87058 0.22544 0.20686 0.14201 1.17443 0.81440 0.78609 0.15652 0.85106 0.85172 0.80302 0.07604 0.11003 0.16693 1.17422 0.81439 0.73623 0.71118 0.97738 0.74756 0.97404 0.17969 0.07851 0.22321 1.17423 0.81436 0.73546 0.70763 0.98503 0.74802 0.96236 0.18982 0.08840 0.21223 1.17424 0.81434 0.73542 0.70154 0.75410 0.97543 0.96305 0.07318 0.18969 0.22119 0.50898 0.26740 0.50832 0.27680 0.50606 0.22038 0.50924 0.26074 0.50924 0.26075 0.50847 0.28153 0.50608 0.22047 0.50832 0.27681 0.50898 0.26738 0.50749 0.24308 0.50850 0.23574 0.50852 0.23591 0.50964 0.24854 0.50286 0.22299 0.50964 0.24854 0.50386 0.22791 0.50879 0.24344 0.50879 0.24344 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 28 29 30 31 32 33 34 35 36 37 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288609 -0.282075 -0.275903 -0.210960 -0.155863 -0.223112 -0.140717 0.343552 0.121418 0.084843 0.257809 0.161446 -0.717311 -0.707279 -0.717213 0.209751 -0.616408 -0.617545 -0.602177 0.223621 0.214878 0.273553 0.230022 0.230007 0.210008 0.273456 0.214875 0.223631 0.249427 0.255765 0.255565 0.241816 0.274146 0.241823 0.268224 0.247765 0.247771 0.00000 2.36377550e+00 1.79718189e-01 5.82356703e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0081 0.4568 0.0015 6.0255 -110.8396 -115.9162 -111.2781 2.9917 -0.0020 0.0072 1.8384 -3.2382 1.3998 2.9917 -0.0020 0.0072 77.3534 3.4522 0.1393 42.8086 -24.9344 0.1093 -6.5258 -6.6025 0.0316 -0.0596 -5508.9362 -1715.8265 -304.5630 258.1488 -1.0686 -89.1978 0.7497 -0.7856 0.7832 -1400.3645 -993.6688 -335.3157 0.5388 -0.2644 -11.9854 0 -911.6532273 7.083E-9 7.508E-5 1.3667861,-2.4075387,1.0407527,2.2242251,-0.0014773,0.0053769 C01 [X(C12H18N4O3)] 2.3637755 0.1797182 0.0005824 @ -0.000048655 0.000208920 0.000000109 0.000033951 0.000003888 -0.000002925 0.000155757 -0.000212366 0.000006326 0.000080545 -0.000010261 -0.000000668 0.000021753 -0.000048579 0.000003228 0.000168802 -0.000132622 0.000001124 -0.000061602 -0.000067559 -0.000008147 -0.000017988 -0.000140114 0.000007554 0.000028940 0.000214581 0.000001439 0.000014965 -0.000106309 -0.000002648 0.000088502 -0.000157571 -0.000006892 -0.000165642 -0.000101188 0.000009070 0.000051758 -0.000071165 -0.000025768 -0.000009396 0.000022923 -0.000000859 0.000037292 -0.000087835 0.000033555 -0.000240841 0.000432013 -0.000015576 -0.000007730 0.000051007 0.000000518 0.000002669 -0.000028786 0.000000715 0.000015670 0.000067497 -0.000001812 0.000004851 -0.000003422 0.000021043 -0.000002238 0.000060609 -0.000009214 -0.000035806 0.000038430 0.000003725 -0.000003675 -0.000019841 -0.000040124 -0.000004262 -0.000018741 0.000040013 -0.000010882 0.000022319 -0.000000185 -0.000044229 0.000047188 -0.000001944 -0.000008753 0.000062775 0.000009125 0.000004559 -0.000004005 -0.000021009 0.000001029 0.000011043 0.000000462 0.000003103 0.000006187 -0.000017637 0.000005626 0.000004742 0.000015288 -0.000007278 0.000005135 -0.000006149 0.000008542 0.000002088 -0.000000201 -0.000007843 0.000005245 0.000006016 -0.000027946 -0.000008647 0.000001177 -0.000011135 -0.000022635 0.000003859 -0.000012410 -0.000024942 -0.000002589 248.15339999999986 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000223542 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.15339999999986 0 1 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22549.inp" -scrdir="/scratch/" chk=000223542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000223542 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 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 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| 0.000434 0.000075 0.009793 0.002169 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.134717e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1514.6314606072 226 528 226 71 71 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 37 37 37 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 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.485123 0.000000 7.092331 4.720960 0.000000 2.356170 3.133171 5.469565 0.000000 4.822525 4.200111 2.347408 3.567880 0.000000 5.859498 2.376522 2.344887 3.762915 2.414208 0.000000 2.458275 4.739915 4.812133 2.297879 2.471438 4.119806 0.000000 1.537056 6.909672 7.831076 3.786734 5.485223 6.968727 3.022449 0.000000 3.519291 2.425139 4.094572 1.412849 2.437573 2.377439 2.315553 4.753459 0.000000 3.502966 3.693692 3.589367 2.237137 1.385861 2.740368 1.387761 4.349533 1.403087 0.000000 1.360454 4.421605 5.747374 1.387564 3.515210 4.525956 1.365508 2.525777 2.236095 2.162713 0.000000 4.882380 1.271910 3.704526 2.592260 2.929594 1.447989 3.681193 6.175390 1.434394 2.501430 3.650566 0.000000 2.503860 7.309258 7.685167 4.339341 5.394347 7.087819 3.146765 1.539896 5.070054 4.447574 3.063184 6.467571 0.000000 2.378842 7.811835 9.270423 4.709991 6.936745 8.215029 4.466041 1.536408 5.894273 5.722124 3.689171 7.260294 2.550127 0.000000 2.503822 7.310925 7.687225 4.340529 5.396286 7.089764 3.148311 1.539902 5.071632 4.449336 3.064246 6.469312 2.566736 2.550114 0.000000 5.907569 3.706781 1.265795 4.205975 1.418031 1.420010 3.738646 6.753261 2.829039 2.424506 4.551083 2.567679 6.706731 8.146099 6.708758 0.000000 2.912339 3.198615 6.641706 1.469621 4.949679 4.639193 3.713810 4.448353 2.579848 3.673322 2.557507 3.242363 5.174948 4.945338 5.175569 5.383026 0.000000 5.410004 5.674447 2.822345 4.705555 1.474341 3.774549 2.958793 5.683888 3.786861 2.486503 4.269402 4.403841 5.382705 7.212330 5.384557 2.499648 6.156544 0.000000 7.265822 2.809839 2.728405 5.063802 3.744258 1.480544 5.600350 8.427577 3.748089 4.219931 5.955439 2.504360 8.545409 9.636560 8.547402 2.451430 5.708902 4.951030 0.000000 2.714759 7.246594 8.005231 4.381697 5.781851 7.233423 3.630496 2.187739 5.194039 4.776547 3.318547 6.518181 1.104154 2.776870 3.520778 6.990190 5.026073 5.928429 8.641785 0.000000 3.462618 8.396319 8.492412 5.416648 6.230742 8.076102 4.070946 2.170040 6.121040 5.397296 4.105808 7.524062 1.105130 2.812044 2.843441 7.588919 6.235362 6.010236 9.539324 1.788905 0.000000 2.803339 6.883982 6.725368 4.118878 4.481613 6.350193 2.477842 2.189379 4.554152 3.708746 2.847184 5.915733 1.101206 3.507843 2.796241 5.822208 5.203479 4.347921 7.803955 1.798302 1.793437 0.000000 2.601457 7.755300 9.537538 4.750889 7.242221 8.341970 4.819207 2.185677 6.002521 5.981835 3.904892 7.306924 3.508676 1.103427 2.777220 8.381387 4.792031 7.627584 9.723267 3.779458 3.829237 4.349932 0.000000 2.601893 7.754729 9.536647 4.750622 7.241458 8.341211 4.818733 2.185722 6.002017 5.981222 3.904684 7.306310 2.776997 1.103428 3.508716 8.380558 4.792166 7.626799 9.722464 2.546152 3.141679 3.782906 1.791620 0.000000 3.373696 8.851870 9.994651 5.728949 7.647316 9.113114 5.192864 2.173572 6.842162 6.521868 4.609040 8.237828 2.827686 1.104223 2.827321 8.926592 6.041121 7.742194 10.559124 3.159700 2.639650 3.837878 1.792164 1.792175 0.000000 2.802887 6.885129 6.727430 4.119533 4.483648 6.351877 2.479452 2.189354 4.555352 3.710439 2.847816 5.917064 2.796543 3.507798 1.101206 5.824179 5.203466 4.350144 7.805638 3.800384 3.178439 2.574146 3.782822 4.349942 3.837774 0.000000 3.462633 8.397694 8.493831 5.417551 6.231988 8.077535 4.071789 2.170058 6.122168 5.398418 4.106475 7.525392 2.843074 2.812429 1.105132 7.590323 6.235977 6.011328 9.540848 3.852611 2.673746 3.177353 3.142695 3.829398 2.639678 1.793435 0.000000 2.715060 7.250169 8.009325 4.384338 5.785636 7.237426 3.633410 2.187750 5.197378 4.780048 3.320809 6.521858 3.520798 2.776519 1.104152 6.994240 5.027703 5.931916 8.645907 4.354477 3.852702 3.800391 2.546025 3.779413 3.158613 1.798302 1.788917 0.000000 2.445997 4.298178 7.531118 2.092222 5.651928 5.647652 3.982321 3.899733 3.437310 4.296041 2.648513 4.290178 4.765954 4.105141 4.767629 6.265335 1.100201 6.714007 6.778707 4.574513 5.759535 5.022802 3.885749 3.884960 5.209172 5.023806 5.761165 4.577886 0.000000 3.670737 2.980927 6.765453 2.120304 5.275720 4.661125 4.312471 5.174137 2.908176 4.103224 3.267546 3.258351 5.670834 5.635488 6.061318 5.541461 1.102012 6.547997 5.580505 5.335545 6.751551 5.670188 5.593449 5.300520 6.723527 6.061184 7.096251 6.020495 1.804135 0.000000 3.667481 2.986553 6.768113 2.120472 5.277030 4.664797 4.311501 5.170834 2.910175 4.103932 3.265845 3.262450 6.058371 5.631883 5.667705 5.544041 1.102047 6.548538 5.584948 6.017120 7.093161 6.059212 5.296268 5.590585 6.719817 5.666775 6.748488 5.332950 1.804033 1.784798 0.000000 5.271329 6.143800 3.578606 4.864825 2.124200 4.404226 2.942839 5.382699 4.125850 2.797529 4.256590 4.890679 4.800980 6.902027 5.260226 3.224380 6.313857 1.103183 5.616695 5.283483 5.360726 3.712437 7.463223 7.244010 7.360314 4.291412 5.791648 5.980013 6.769724 6.633984 6.871039 0.000000 6.484760 6.093050 2.299923 5.601469 2.087073 3.923716 4.027037 6.782907 4.524641 3.366240 5.303550 4.857350 6.443029 8.311958 6.444806 2.510894 7.016505 1.099737 4.836513 6.961363 7.035893 5.387234 8.719115 8.718326 8.831845 5.389300 7.036937 6.964795 7.658077 7.339641 7.340608 1.806308 0.000000 5.270755 6.143796 3.578954 4.864459 2.124169 4.404338 2.942335 5.382376 4.125582 2.797219 4.256104 4.890625 5.258153 6.901960 4.802485 3.224587 6.313394 1.103179 5.616914 5.976581 5.790563 4.288555 7.244777 7.462434 7.360290 3.714065 5.361696 5.286662 6.769955 6.870141 6.633220 1.793110 1.806332 0.000000 7.365406 2.254973 3.806131 5.048471 4.501881 2.088960 6.017707 8.654321 3.901286 4.692391 6.132476 2.486127 8.873686 9.741551 8.875640 3.357539 5.410303 5.825945 1.099850 8.886886 9.915247 8.236295 9.755152 9.754383 10.723919 8.237842 9.916809 8.890966 6.508487 5.173449 5.178585 6.447914 5.829275 6.448126 0.000000 7.837707 3.568587 2.695647 5.703818 4.064453 2.128389 6.068464 8.939934 4.376166 4.700247 6.518807 3.234398 9.133152 10.185522 8.880668 2.732387 6.395907 5.117281 1.102389 9.339111 10.088802 8.359633 10.216325 10.370931 11.079960 8.081731 9.850826 8.917240 7.449664 6.400895 6.151194 5.934039 4.863997 5.658011 1.810682 0.000000 7.837799 3.568733 2.695358 5.703938 4.064323 2.128377 6.068438 8.939792 4.376286 4.700233 6.518861 3.234526 8.878497 10.185226 9.134990 2.732191 6.396207 5.117091 1.102384 8.912884 9.848982 8.080022 10.371437 10.215178 11.079614 8.361378 10.089997 9.343025 7.449254 6.147647 6.405830 5.657532 4.863865 5.934056 1.810706 1.786028 0.000000 C12H18N4O3 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 0 0 0 0 0 0 0 0 0 0 248.15339999999986 AuxInfo=1/0/N:13,14,15,17,18,19,9,10,12,11,16,8,7,4,5,6,2,3,1/E:(1,2,3)/CRV:7.3,8.3,9.3,10.3,11.3,13.2,17.1,18.1/rA:37OO1O1NNNN2CC3C3C3C3CCCC3CCCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s4;s5s7s9;s1s4s7;s2s6s9;s8;s8;s8;s3s5s6;s4;s5;s6;s13;s13;s13;s14;s14;s14;s15;s15;s15;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7293899 0.2270629 0.1809027 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= 11325 NPrTT= 57744 LenC2= 10054 LenP2D= 32298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.25D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 219 219 219 219 219 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -911.172726340295 -910.754905733502 0.417820606793 -911.480858150383 -0.725952416881 -911.595707831223 -0.114849680840 -911.635995885648 -0.040288054425 -911.651522399733 -0.015526514086 -911.653105350161 -0.001582950427 -911.653225877126 -0.000120526965 -911.653253121551 -0.000027244425 -911.653255984865 -0.000002863314 -911.653225063336 0.000030921529 -911.653224130516 0.000000932820 -911.653225759949 -0.000001629433 -911.653225914503 -0.000000154554 -911.653226038095 -0.000000123592 -911.653226042230 -0.000000004135 -911.653226042464 -0.000000000234 -911.653226042471 -0.000000000007 -911.653226042479 -0.000000000007 -911.653226042 19 9.074663634539e+02 -5.156643204194e+03 1.822892154090e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 402653184 MDV= 73478519 LenX= 73478519 LenY= 73427002 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859095. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 3.93D+02 1.06D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 2.30D+02 2.51D+00. 111 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 5.96D-01 6.33D-02. 111 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 2.46D-04 1.83D-03. 72 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 3.89D-08 1.94D-05. 16 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 3.61D-12 1.87D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 7.25D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 534 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.402 -3.565 181.192 0.006 0.007 103.509 389.485 -15.618 381.406 0.021 0.003 162.938 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3323.300S Sun Dec 3 11:20:40 2017 -18.81429 -18.73816 -18.73777 -14.07424 -14.06321 -14.05181 -14.00811 -10.03478 -10.03164 -10.01284 -9.99034 -9.98342 -9.94708 -9.94009 -9.93100 -9.91683 -9.90082 -9.89546 -9.89544 -1.00964 -0.97774 -0.94839 -0.94051 -0.88945 -0.85199 -0.83178 -0.75513 -0.71860 -0.66893 -0.66294 -0.64612 -0.63767 -0.63664 -0.60134 -0.58379 -0.55543 -0.52664 -0.50244 -0.48737 -0.45952 -0.45661 -0.45451 -0.42954 -0.41914 -0.41290 -0.40922 -0.40133 -0.40040 -0.38021 -0.37857 -0.37660 -0.36774 -0.36275 -0.35944 -0.35561 -0.34979 -0.34402 -0.33936 -0.33683 -0.33372 -0.32654 -0.32364 -0.30092 -0.29834 -0.26687 -0.25057 -0.23403 -0.23203 -0.22477 -0.20723 -0.18355 -0.05961 -0.02253 0.00187 0.02179 0.06626 0.07130 0.07911 0.08117 0.08952 0.09325 0.10192 0.10545 0.10993 0.11132 0.11151 0.13025 0.13380 0.14488 0.14800 0.15393 0.15569 0.15791 0.15988 0.16994 0.17013 0.17377 0.17613 0.18386 0.18502 0.18897 0.19278 0.19513 0.20411 0.21628 0.21805 0.22058 0.23159 0.24112 0.24324 0.24753 0.25391 0.25805 0.26767 0.27363 0.27816 0.28682 0.28853 0.28904 0.30306 0.30703 0.31724 0.33081 0.33350 0.33859 0.35401 0.35687 0.36033 0.36219 0.36945 0.37165 0.38241 0.38620 0.38917 0.39917 0.42675 0.42755 0.43440 0.44738 0.45861 0.47401 0.47935 0.48489 0.49996 0.50402 0.52139 0.53135 0.54089 0.58112 0.59939 0.61803 0.63167 0.63928 0.67901 0.70860 0.72560 0.74967 0.77235 0.78516 0.79014 0.81184 0.81790 0.82610 0.82637 0.85276 0.86164 0.87064 0.88092 0.88550 0.90278 0.91699 0.93687 0.94899 0.94940 0.96019 0.98604 1.01785 1.03548 1.05542 1.06057 1.06697 1.07383 1.08094 1.09142 1.10254 1.11931 1.12681 1.13207 1.14178 1.15774 1.17333 1.17764 1.20114 1.21814 1.21994 1.24006 1.24446 1.25825 1.27655 1.31653 1.42859 1.45392 1.46848 1.56387 1.68248 1.72875 1.82343 22.31624 22.39723 22.46419 22.48442 22.53740 22.55602 22.56886 22.60423 22.61545 22.61882 22.63646 22.71003 31.47514 31.49684 31.50506 31.58869 41.54968 41.55918 41.57587 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 28 29 30 31 32 33 34 35 36 37 O O O N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.288609 -0.282076 -0.275901 -0.210958 -0.155858 -0.223115 -0.140720 0.343552 0.121417 0.084843 0.257804 0.161452 -0.717307 -0.707283 -0.717210 0.209749 -0.616413 -0.617543 -0.602177 0.223620 0.214877 0.273551 0.230024 0.230008 0.210009 0.273454 0.214875 0.223630 0.249430 0.255765 0.255565 0.241816 0.274145 0.241822 0.268224 0.247765 0.247771 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 18 19 O O O N N N N C C C C C C C C C C C C -0.288609 -0.282076 -0.275901 -0.210958 -0.155858 -0.223115 -0.140720 0.343552 0.121417 0.084843 0.257804 0.161452 -0.005259 -0.037243 -0.005250 0.209749 0.144348 0.140241 0.161582 0.00000 2.36425103e+00 -1.73416019e-01 -6.16040024e-05 2.40401706e+02 -3.56480510e+00 1.81191617e+02 6.21543009e-03 6.90600711e-03 1.03508672e+02 -68.6342 -2.8457 -0.0008 -0.0005 0.0001 4.7882 7.4740 35.7711 52.5232 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 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|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 -68.6289 35.7102 52.5081 81.1813 88.3344 92.6625 93.9071 124.8999 129.3799 134.1581 163.5712 196.9006 226.1846 227.1583 235.3870 237.2462 250.2912 255.6138 299.6582 313.4732 335.6160 345.4760 371.0107 377.0932 385.1242 412.9592 430.0359 430.6033 466.6935 494.4949 568.9601 599.4641 642.3232 686.3580 703.0120 717.2269 732.7207 734.5814 771.7537 799.5652 848.6286 913.9790 922.4884 956.6275 958.5510 963.5314 1027.0678 1032.5261 1032.6816 1048.2326 1129.0152 1129.9977 1131.5261 1160.7171 1171.9645 1190.3954 1214.5110 1229.2851 1258.2568 1263.6578 1275.2004 1298.6572 1358.0906 1375.2750 1380.0068 1396.5726 1403.3956 1411.1999 1426.7567 1443.7498 1445.1427 1461.8272 1465.6336 1466.9048 1468.1359 1472.7760 1475.8634 1476.9178 1479.0615 1479.4868 1480.4074 1496.7998 1503.2851 1506.9765 1576.2679 1615.1347 1653.3914 2991.3868 2993.6141 2998.5028 3003.6966 3009.9561 3013.9780 3084.5730 3088.0486 3091.8620 3101.0426 3101.0969 3101.5484 3104.9885 3113.4991 3117.1848 3135.7785 3135.7897 3136.0064 1.0703 3.4781 3.2160 1.0752 3.3375 3.5516 4.1633 1.9212 3.3393 1.6244 1.0866 4.1428 2.0174 4.7090 1.3296 1.3253 3.0448 2.5214 2.7523 4.7555 3.1834 3.3278 7.4101 3.3277 6.6543 4.0434 4.1122 2.8876 5.1122 4.8201 6.6192 5.1748 10.8239 11.9025 11.3297 6.2328 11.1537 7.9250 4.1950 4.4246 5.3896 1.5843 1.6042 6.3532 1.2044 2.6205 2.4481 1.4856 1.4307 3.0565 1.3048 1.2963 1.3028 2.7708 2.0340 3.6008 4.7671 2.8308 3.0140 5.9654 3.3282 6.5817 5.1469 1.2260 1.2451 1.9864 1.2964 1.3283 1.2590 1.0454 3.0717 1.6108 1.0542 1.0563 1.0429 1.1354 1.0433 1.1464 1.0441 1.1159 1.0507 1.7933 1.2686 1.7709 7.9999 10.7814 10.6693 1.0359 1.0357 1.0362 1.0336 1.0328 1.0332 1.0993 1.0991 1.1025 1.1021 1.0992 1.1005 1.1023 1.1005 1.0998 1.1010 1.1020 1.1022 0.0030 0.0026 0.0052 0.0042 0.0153 0.0180 0.0216 0.0177 0.0329 0.0172 0.0171 0.0946 0.0608 0.1432 0.0434 0.0440 0.1124 0.0971 0.1456 0.2753 0.2113 0.2340 0.6010 0.2788 0.5815 0.4063 0.4481 0.3155 0.6560 0.6944 1.2625 1.0956 2.6311 3.3036 3.2991 1.8891 3.5281 2.5196 1.4721 1.6666 2.2869 0.7798 0.8043 3.4256 0.6520 1.4334 1.5215 0.9332 0.8989 1.9787 0.9799 0.9753 0.9828 2.1994 1.6460 3.0063 4.1429 2.5203 2.8115 5.6124 3.1887 6.5400 5.5931 1.3663 1.3971 2.2827 1.5044 1.5585 1.5100 1.2839 3.7797 2.0281 1.3342 1.3392 1.3245 1.4511 1.3389 1.4734 1.3458 1.4391 1.3568 2.3672 1.6891 2.3696 11.7110 16.5708 17.1846 5.4616 5.4688 5.4893 5.4945 5.5131 5.5299 6.1625 6.1751 6.2095 6.2444 6.2281 6.2372 6.2612 6.2855 6.2963 6.3786 6.3847 6.3866 0.0969 0.5744 0.0174 0.0240 0.0004 1.5123 0.1561 1.8950 16.6888 0.2399 0.1153 12.8347 0.6098 0.2041 0.0677 0.0005 0.3711 0.7491 4.3011 1.2683 2.0817 6.5959 0.0005 8.6257 13.2628 6.4073 6.7679 2.9522 18.9398 18.9860 7.9944 15.0551 6.2767 1.6318 7.5119 18.5656 14.9029 0.9993 5.5269 3.1837 102.3114 0.5508 4.6398 31.2655 0.1449 57.6495 52.2539 1.7064 0.0039 16.5389 0.6026 0.2601 0.0027 198.4022 193.8870 51.0474 26.6399 4.3248 25.5533 43.8723 43.5751 35.5790 54.5458 45.1481 24.7564 17.1002 51.6045 1.9730 101.0941 1.0951 649.7490 7.7170 7.4477 8.5815 9.3580 45.6591 17.7457 20.8544 19.0947 7.4921 0.3788 237.6125 74.6141 63.9780 49.2913 486.4101 512.0027 22.7605 10.0295 33.5619 39.1146 32.7530 24.7330 8.7659 17.5319 20.1364 17.4315 46.9786 27.4520 14.4599 4.1043 13.1580 0.2046 4.0041 0.5840 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.01 0.00 0.00 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