Gaussian 09 GINC-KIMIK2028 CBGUSER 000248214 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 236.13939999999985 0 1 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12972.inp" -scrdir="/scratch/" chk=000248214.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000248214 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 16 16 16 16 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 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 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 0 0 0 0 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 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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 18 18 18 17 18 17 6 6 10 11 24 15 8 9 11 10 13 12 19 20 14 21 17 22 23 15 25 16 26 16 27 28 29 30 1.3778 1.4527 1.2077 1.2217 1.2226 1.3932 1.4181 1.0027 1.4707 1.4484 1.4843 1.384 1.4432 1.3977 1.5346 1.1125 1.1145 1.4142 1.0767 1.5031 1.1125 1.1131 1.3954 1.0952 1.3782 1.0863 1.4258 1.0966 1.0953 1.0953 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 11 3 3 4 8 8 9 7 7 10 7 7 7 12 12 19 5 5 8 5 5 7 9 9 9 17 17 22 8 8 15 10 10 16 6 6 13 14 14 15 1 1 2 1 1 1 28 28 29 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 11 24 24 4 15 15 9 11 11 10 13 13 12 19 20 19 20 20 8 14 14 7 21 21 17 22 23 22 23 23 15 25 25 16 26 26 13 16 16 15 27 27 2 12 12 28 29 30 29 30 30 117.0239 108.5876 126.2957 125.1155 124.3597 117.9437 117.6966 125.7421 107.3978 126.8601 106.9145 133.7015 119.3838 110.98 110.171 110.9229 110.017 109.6139 104.9717 107.6483 130.3582 121.9934 109.4519 121.171 129.3768 110.7441 110.9577 110.626 110.7031 108.7075 104.9346 117.9706 121.2144 120.815 117.4944 120.923 121.5826 119.1931 118.4065 122.4004 120.7571 120.9854 118.2574 122.0504 108.2366 129.7108 110.2864 102.6948 108.7785 111.9473 110.811 111.9993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 17 17 17 11 11 24 24 10 10 24 24 3 3 4 4 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 19 19 19 20 20 20 5 5 8 8 9 9 22 22 23 23 8 8 25 25 10 10 26 26 6 6 13 13 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 2 12 28 29 30 8 14 8 14 7 21 7 21 13 16 13 16 10 13 10 13 12 19 20 12 19 20 5 21 5 21 5 14 5 14 15 25 15 25 17 22 23 17 22 23 17 22 23 16 26 16 26 1 2 1 2 1 2 6 16 6 16 15 27 15 27 14 27 14 27 1.0879 -178.4165 -47.3925 -166.8464 74.3269 -0.0032 179.9718 179.61 -0.4149 0.0236 179.8469 -179.5953 0.228 -179.6484 0.3148 0.4038 -179.633 -179.9498 -0.1291 0.0314 179.8521 -77.753 44.3486 160.1401 102.2694 -135.6289 -19.8374 -0.0339 -179.8383 179.947 0.1426 -0.0171 -179.9947 -179.8684 0.154 179.9988 -0.0743 -0.198 179.7289 -171.119 65.5222 -50.5205 66.6897 -56.6691 -172.7118 -48.253 -171.6118 72.3455 179.9875 0.0306 -0.0405 -179.9975 -149.0509 31.4951 -25.5453 155.0007 89.2168 -90.2372 -179.896 0.1423 0.1768 -179.7849 -0.0211 -179.9925 179.9355 -0.0358 -179.9926 -0.0205 -0.0306 179.9415 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7603 LenP2D= 24955. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 3.77D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00121 0.00261 0.00341 0.00757 0.01447 0.01598 0.01620 0.01695 0.01794 0.01908 0.01959 0.01991 0.02046 0.02118 0.02143 0.02168 0.02237 0.03712 0.04098 0.04282 0.04528 0.05308 0.05550 0.09268 0.09471 0.10005 0.10194 0.10543 0.12876 0.13078 0.15465 0.15995 0.15996 0.16002 0.16027 0.16029 0.16119 0.16349 0.20345 0.21919 0.22381 0.22460 0.22899 0.24225 0.24487 0.24816 0.24897 0.25001 0.25020 0.25578 0.25947 0.27941 0.29509 0.31989 0.32169 0.32288 0.32315 0.32429 0.33811 0.34138 0.34203 0.34241 0.34368 0.34475 0.34776 0.35244 0.36098 0.36425 0.36990 0.39909 0.40889 0.41732 0.42388 0.44377 0.44884 0.45731 0.47192 0.47629 0.49392 0.51210 0.85799 0.94507 1.00930 RFO step: Lambda=-8.01958277D-08. 1 2 0.00092026 0.00000071 0.00000059 0.00000005 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 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 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 2.63935 2.80534 2.36718 2.44542 2.44597 2.62901 2.66104 1.92363 2.79106 2.75266 2.85012 2.63162 2.73099 2.66910 2.93007 2.09188 2.08660 2.67358 2.05710 2.87346 2.08672 2.09347 2.66263 2.06620 2.65032 2.06891 2.69509 2.06462 2.08398 2.07623 2.08442 2.02007 1.90764 2.19016 2.18532 2.15585 2.06237 2.06496 2.21684 1.85269 2.21364 1.87938 2.32508 2.07868 1.96568 1.92437 1.92735 1.89759 1.89554 1.84929 1.86627 2.27939 2.13750 1.91879 2.11008 2.25430 1.95428 1.95450 1.91922 1.90109 1.88244 1.84795 2.05430 2.14453 2.08433 2.05726 2.12268 2.10325 2.06765 2.06589 2.14964 2.08898 2.12269 2.07151 2.14684 1.92928 2.20695 1.92334 1.82796 1.92456 1.94065 1.90514 1.94141 0.01404 -3.11230 -1.05572 3.13882 1.04865 0.00110 -3.13432 3.13060 -0.00482 -0.00307 3.13402 -3.13262 0.00447 -3.13798 0.00353 0.00404 -3.13764 3.13198 -0.02098 -0.00295 3.12727 -1.24514 0.87782 2.91559 1.88847 -2.27176 -0.23400 0.00367 -3.13293 -3.13128 0.01530 0.00115 3.13719 -3.13096 0.00508 -3.13358 0.00036 -0.00439 3.12956 -3.05877 1.08315 -0.96630 1.08633 -1.05493 -3.10438 -0.91834 -3.05961 1.17413 3.13306 -0.00703 -0.00154 3.14157 -2.86875 0.28874 -0.69744 2.46005 1.30058 -1.82512 -3.14119 0.00049 0.00778 -3.13373 -0.00245 3.14125 3.13765 -0.00183 -3.13843 0.00111 0.00307 -3.14057 0.00009 -0.00003 0.00003 0.00005 0.00007 0.00004 -0.00004 -0.00001 0.00008 -0.00003 -0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00005 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00004 -0.00003 0.00006 -0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 -0.00010 0.00000 -0.00002 0.00000 0.00009 -0.00010 -0.00003 0.00038 -0.00009 -0.00004 0.00006 0.00002 0.00010 -0.00006 0.00001 0.00000 -0.00009 -0.00003 0.00006 0.00000 0.00001 -0.00011 -0.00005 0.00010 -0.00002 -0.00014 -0.00004 -0.00002 -0.00001 0.00000 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 0.00015 0.00000 -0.00015 0.00001 0.00001 -0.00003 0.00006 0.00003 -0.00013 0.00009 -0.00009 0.00006 -0.00002 -0.00007 0.00009 0.00003 0.00000 -0.00003 -0.00003 0.00009 0.00012 -0.00016 -0.00003 -0.00001 -0.00020 0.00015 0.00004 0.00000 0.00004 -0.00005 -0.00018 -0.00015 0.00034 -0.00020 0.00006 0.00014 -0.00022 -0.00003 0.00024 0.00012 0.00009 -0.00003 0.00001 -0.00007 -0.00011 -0.00015 -0.00038 0.00158 0.00146 0.00156 -0.00007 0.00009 0.00016 0.00031 -0.00004 0.00001 -0.00026 -0.00022 -0.00005 -0.00007 -0.00001 -0.00003 0.00004 -0.00006 -0.00016 -0.00026 0.00129 0.00146 0.00146 0.00153 0.00170 0.00170 0.00012 0.00008 -0.00008 -0.00012 0.00014 0.00000 0.00022 0.00008 0.00005 0.00005 -0.00006 -0.00006 0.00011 0.00027 0.00014 -0.00002 0.00014 0.00001 -0.00009 0.00007 -0.00006 -0.00023 -0.00017 -0.00006 0.00001 -0.00163 -0.00187 -0.00164 -0.00188 -0.00174 -0.00198 0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 -0.00005 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00006 -0.00004 0.00001 0.00004 0.00006 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00010 0.00000 -0.00001 0.00003 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 0.00002 0.00003 -0.00005 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00000 -0.00003 -0.00002 0.00006 0.00000 0.00005 -0.00004 -0.00004 -0.00001 0.00001 -0.00002 0.00002 0.00005 0.00001 0.00004 -0.00005 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00014 -0.00007 -0.00007 0.00001 -0.00004 0.00000 0.00005 0.00000 -0.00001 -0.00003 -0.00003 0.00106 0.00102 0.00106 -0.00002 -0.00002 0.00015 0.00015 0.00009 -0.00002 -0.00008 -0.00019 -0.00004 -0.00003 0.00002 0.00004 0.00003 -0.00003 0.00011 0.00005 0.00012 0.00007 0.00011 0.00003 -0.00002 0.00002 -0.00012 0.00000 -0.00005 0.00008 -0.00006 -0.00005 0.00000 0.00000 0.00004 0.00006 -0.00003 0.00000 -0.00029 -0.00023 -0.00029 -0.00029 -0.00022 -0.00029 -0.00028 -0.00021 -0.00028 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00000 0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00004 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 0.00027 -0.00014 0.00002 0.00003 0.00006 0.00012 -0.00014 -0.00002 0.00039 -0.00009 -0.00002 0.00007 0.00002 0.00011 -0.00003 -0.00001 0.00001 -0.00010 -0.00002 -0.00004 0.00000 -0.00001 -0.00008 -0.00005 0.00013 -0.00001 -0.00014 -0.00004 -0.00002 0.00001 0.00001 0.00003 0.00000 -0.00008 0.00008 0.00003 -0.00001 -0.00002 0.00019 -0.00001 -0.00018 0.00003 0.00005 -0.00008 0.00003 0.00006 -0.00012 0.00005 -0.00007 0.00006 -0.00005 -0.00010 0.00014 0.00002 0.00005 -0.00008 -0.00007 0.00008 0.00013 -0.00018 0.00000 0.00005 -0.00019 0.00019 0.00000 -0.00001 0.00006 -0.00005 -0.00020 -0.00016 0.00036 -0.00023 0.00007 0.00016 -0.00007 -0.00010 0.00018 0.00013 0.00004 -0.00004 0.00005 -0.00007 -0.00012 -0.00018 -0.00041 0.00264 0.00248 0.00262 -0.00008 0.00007 0.00031 0.00046 0.00005 -0.00002 -0.00034 -0.00041 -0.00009 -0.00010 0.00001 0.00001 0.00007 -0.00009 -0.00005 -0.00021 0.00141 0.00153 0.00157 0.00156 0.00168 0.00172 0.00000 0.00008 -0.00012 -0.00004 0.00008 -0.00006 0.00022 0.00008 0.00009 0.00011 -0.00009 -0.00006 -0.00019 0.00004 -0.00015 -0.00032 -0.00009 -0.00028 -0.00037 -0.00014 -0.00033 -0.00018 -0.00019 -0.00001 -0.00001 -0.00163 -0.00186 -0.00170 -0.00194 -0.00174 -0.00198 0.00003 0.00004 0.00000 0.00001 -0.00005 -0.00001 -0.00004 -0.00001 0.00004 0.00001 0.00003 0.00000 2.63962 2.80520 2.36719 2.44545 2.44603 2.62913 2.66090 1.92360 2.79145 2.75257 2.85009 2.63169 2.73101 2.66921 2.93004 2.09187 2.08661 2.67347 2.05709 2.87343 2.08673 2.09346 2.66255 2.06615 2.65044 2.06890 2.69494 2.06458 2.08396 2.07623 2.08444 2.02009 1.90764 2.19008 2.18540 2.15588 2.06236 2.06494 2.21703 1.85268 2.21346 1.87941 2.32512 2.07860 1.96571 1.92443 1.92724 1.89764 1.89547 1.84935 1.86623 2.27930 2.13764 1.91881 2.11013 2.25423 1.95421 1.95458 1.91935 1.90091 1.88244 1.84800 2.05411 2.14472 2.08433 2.05725 2.12274 2.10320 2.06745 2.06573 2.15001 2.08875 2.12276 2.07168 2.14676 1.92918 2.20713 1.92347 1.82800 1.92452 1.94070 1.90508 1.94129 0.01386 -3.11271 -1.05308 3.14130 1.05127 0.00101 -3.13425 3.13091 -0.00435 -0.00302 3.13400 -3.13296 0.00406 -3.13807 0.00343 0.00405 -3.13763 3.13205 -0.02107 -0.00300 3.12706 -1.24373 0.87936 2.91715 1.89002 -2.27008 -0.23228 0.00367 -3.13285 -3.13140 0.01526 0.00123 3.13713 -3.13074 0.00516 -3.13349 0.00048 -0.00448 3.12950 -3.05895 1.08320 -0.96645 1.08602 -1.05502 -3.10466 -0.91871 -3.05975 1.17380 3.13288 -0.00721 -0.00154 3.14155 -2.87038 0.28687 -0.69914 2.45811 1.29883 -1.82710 -3.14116 0.00052 0.00778 -3.13372 -0.00250 3.14124 3.13761 -0.00184 -3.13840 0.00112 0.00310 -3.14057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000019 0.003927 0.000920 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.016082e-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 1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 11 12 12 12 13 13 14 14 15 16 18 18 18 17 18 17 6 6 10 11 24 15 8 9 11 10 13 12 19 20 14 21 17 22 23 15 25 16 26 16 27 28 29 30 1.3967 1.4845 1.2527 1.2941 1.2944 1.3912 1.4082 1.0179 1.477 1.4566 1.5082 1.3926 1.4452 1.4124 1.5505 1.107 1.1042 1.4148 1.0886 1.5206 1.1042 1.1078 1.409 1.0934 1.4025 1.0948 1.4262 1.0926 1.1028 1.0987 1.103 -DE/DX = 0.0001|-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 = 0.0001|-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|-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 17 10 10 11 3 3 4 8 8 9 7 7 10 7 7 7 12 12 19 5 5 8 5 5 7 9 9 9 17 17 22 8 8 15 10 10 16 6 6 13 14 14 15 1 1 2 1 1 1 28 28 29 1 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 18 11 24 24 4 15 15 9 11 11 10 13 13 12 19 20 19 20 20 8 14 14 7 21 21 17 22 23 22 23 23 15 25 25 16 26 26 13 16 16 15 27 27 2 12 12 28 29 30 29 30 30 115.7413 109.2998 125.4867 125.2095 123.5214 118.1653 118.3134 127.0156 106.1511 126.8321 107.6805 133.2171 119.0995 112.6252 110.2583 110.4293 108.724 108.6064 105.9566 106.9296 130.5997 122.4697 109.9385 120.8988 129.1622 111.9718 111.9847 109.9631 108.9244 107.8561 105.8797 117.7026 122.8725 119.4235 117.8721 121.6206 120.5072 118.4676 118.3669 123.1655 119.6898 121.6211 118.689 123.0047 110.5397 126.449 110.1992 104.7342 110.2689 111.1908 109.1567 111.2345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 18 18 17 17 17 11 11 24 24 10 10 24 24 3 3 4 4 9 9 11 11 8 8 8 11 11 11 8 8 9 9 7 7 13 13 7 7 10 10 7 7 7 19 19 19 20 20 20 5 5 8 8 9 9 22 22 23 23 8 8 25 25 10 10 26 26 6 6 13 1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 17 17 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 8 8 8 8 9 9 9 9 9 9 11 11 11 11 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 2 12 28 29 30 8 14 8 14 7 21 7 21 13 16 13 16 10 13 10 13 12 19 20 12 19 20 5 21 5 21 5 14 5 14 15 25 15 25 17 22 23 17 22 23 17 22 23 16 26 16 26 1 2 1 2 1 2 6 16 6 16 15 27 15 27 14 27 14 0.8047 -178.3217 -60.4881 179.8412 60.083 0.0629 -179.5835 179.3703 -0.276 -0.176 179.566 -179.4859 0.2561 -179.793 0.2022 0.2313 -179.7735 179.4494 -1.2022 -0.1691 179.1793 -71.341 50.2956 167.0508 108.2012 -130.1622 -13.407 0.2105 -179.5039 -179.4089 0.8766 0.066 179.7477 -179.3906 0.2911 -179.5408 0.0209 -0.2513 179.3104 -175.2544 62.0601 -55.3648 62.2423 -60.4432 -177.8681 -52.6171 -175.3025 67.2726 179.511 -0.4026 -0.088 179.9985 -164.3674 16.5434 -39.9602 140.9507 74.5176 -104.5715 -179.9771 0.0279 0.4455 -179.5494 -0.1405 179.9804 179.7741 -0.1051 -179.8191 0.0636 0.1759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13939999999985 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.263366 0.000000 8.306276 9.179698 0.000000 6.536517 7.496707 2.161752 0.000000 6.872633 6.445995 6.297246 6.234921 0.000000 7.142564 7.971760 1.221696 1.222573 5.602153 0.000000 4.792076 4.345220 6.107684 5.262676 2.287746 5.079232 0.000000 5.444207 5.451796 4.703732 4.118190 2.289799 3.742263 1.448382 0.000000 3.623937 2.931127 6.832028 5.544219 3.730741 5.682046 1.484290 2.610078 0.000000 6.702503 6.624004 4.904253 4.937746 1.393230 4.230562 2.323152 1.443220 3.763882 0.000000 5.810548 5.124114 6.901698 6.385953 1.418097 6.008625 1.384039 2.283013 2.565793 2.282900 0.000000 2.335379 2.457119 7.065891 5.641405 4.552276 5.907711 2.487798 3.318679 1.534585 4.489491 3.486550 0.000000 5.445890 5.849604 3.563233 2.722877 3.604052 2.472180 2.616967 1.397661 3.286807 2.452709 3.664845 3.727463 0.000000 7.758628 7.902867 4.104982 4.742328 2.548081 3.761684 3.676285 2.499091 5.053622 1.414171 3.672608 5.673620 2.878313 0.000000 6.669626 7.229836 2.310680 2.308436 4.132417 1.470655 3.809928 2.393714 4.659470 2.760352 4.605483 5.046811 1.395356 2.437655 0.000000 7.726124 8.145467 2.727076 3.583724 3.733004 2.488164 4.230254 2.815063 5.393564 2.387194 4.617411 5.883359 2.472282 1.378153 1.425841 0.000000 1.377820 1.207663 8.234116 6.572995 5.936109 7.040505 3.807617 4.726303 2.499672 5.945240 4.739711 1.503126 5.003966 7.142853 6.342861 7.292909 0.000000 1.452681 2.692436 9.557189 7.674833 8.250004 8.394744 6.133812 6.847179 4.851399 8.125455 7.117150 3.701023 6.808395 9.195654 8.026686 9.134458 2.414023 0.000000 3.794837 3.160262 6.520512 5.048880 4.357531 5.337971 2.139993 2.842944 1.112501 4.144697 3.354098 2.182058 3.133857 5.296912 4.502148 5.420251 2.810229 4.912264 0.000000 3.987755 2.627511 7.874166 6.609168 4.091601 6.737428 2.150965 3.494492 1.114478 4.442994 2.738424 2.178352 4.322866 5.808127 5.671523 6.301303 2.659287 5.018942 1.766447 0.000000 6.064444 5.070651 7.978356 7.413952 2.179648 7.076629 2.228373 3.339831 2.978753 3.298423 1.076697 3.847972 4.702770 4.646096 5.680891 5.665546 4.889818 7.265970 3.860231 2.745029 0.000000 2.399123 3.288909 6.224827 4.741361 4.763898 5.075034 2.806763 3.135071 2.194070 4.384873 3.963295 1.112517 3.161908 5.370527 4.382572 5.349407 2.163204 3.839705 2.515950 3.108046 4.545208 0.000000 2.834854 2.984748 7.485483 6.283613 4.331582 6.399510 2.685601 3.574165 2.190291 4.472093 3.305956 1.113096 4.208437 5.671124 5.420858 6.052089 2.138137 4.150049 3.108489 2.611067 3.528886 1.764924 0.000000 7.759693 7.261601 6.926054 7.081681 1.002739 6.351644 3.247725 3.262666 4.647006 2.144888 2.156944 5.446318 4.524930 2.915057 4.887315 4.246304 6.803348 9.123863 5.308187 4.883828 2.554192 5.699860 5.113498 0.000000 4.751457 5.300219 3.907967 2.427607 4.466845 2.695674 2.968004 2.177068 3.117916 3.458562 4.236630 3.385456 1.095239 3.973290 2.170786 3.464035 4.441023 6.032224 2.714914 4.188530 5.188169 2.701629 4.095349 5.435158 0.000000 8.715147 8.791888 4.776857 5.705371 2.877557 4.642905 4.502045 3.484198 5.943467 2.181502 4.210270 6.582219 3.964594 1.086341 3.433375 2.155837 8.064608 10.158613 6.259193 6.603669 5.057125 6.341489 6.468051 2.865012 5.059617 0.000000 8.675538 9.199849 2.383258 3.879696 4.680414 2.664844 5.326481 3.910139 6.477682 3.398954 5.666047 6.922335 3.441990 2.158192 2.171620 1.096566 8.318961 10.070889 6.461977 7.394132 6.696982 6.321668 7.080956 5.062182 4.337380 2.511677 0.000000 2.100784 2.525637 9.809209 7.843454 8.508885 8.619300 6.298652 7.063391 4.899454 8.394074 7.316602 4.034275 7.010828 9.497795 8.272347 9.426296 2.626540 1.095300 4.778053 4.950765 7.439403 4.271661 4.661800 9.401554 6.172980 10.483965 10.379494 0.000000 2.002290 3.721687 9.482753 7.567719 8.839986 8.367913 6.750546 7.280285 5.557602 8.576099 7.808629 4.325344 7.059757 9.533085 8.169973 9.335859 3.252970 1.095257 5.546507 5.880433 8.058710 4.195357 4.774073 9.735418 6.225304 10.517099 10.202770 1.815491 0.000000 2.080802 2.871403 10.369618 8.572862 8.538485 9.214110 6.535461 7.378905 5.288061 8.565374 7.357685 4.094701 7.500702 9.694653 8.739048 9.754473 2.793039 1.093819 5.530268 5.301913 7.368695 4.405267 4.293150 9.346689 6.821416 10.602810 10.715441 1.802063 1.814819 0.000000 0.5892336 0.2168634 0.1640145 -14.06590 -10.02905 -9.96457 -9.95748 -9.95051 -9.94769 -9.93013 -9.92921 -9.92649 -9.92562 -9.91985 -9.91872 -9.91462 -1.16016 -1.03280 -0.98887 -0.95062 -0.92025 -0.80834 -0.76333 -0.73209 -0.72322 -0.68730 -0.66393 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4.476938 6.384694 2.769378 3.629545 2.191870 4.579120 3.469533 1.107817 4.211347 5.765739 5.443965 6.124916 2.138325 4.117991 3.095516 2.557456 3.728494 1.765236 0.000000 7.912000 7.405283 6.996379 7.151621 1.017940 6.371172 3.268604 3.265648 4.686574 2.148462 2.161493 5.558268 4.539968 2.913203 4.899525 4.271320 6.948921 9.289609 5.332062 4.896190 2.556133 5.796368 5.290721 0.000000 4.914245 5.195380 3.958755 2.410308 4.485212 2.672663 3.006756 2.206098 3.194572 3.477650 4.271602 3.369747 1.093385 3.984201 2.166665 3.469733 4.424920 6.207245 2.876827 4.277986 5.239771 2.652404 4.081129 5.464751 0.000000 8.869709 8.854996 4.828846 5.794313 2.896827 4.665207 4.536698 3.503204 6.005699 2.196471 4.223946 6.660054 3.986728 1.094821 3.444189 2.173606 8.158307 10.334735 6.346199 6.649801 5.073960 6.407099 6.594229 2.873365 5.078936 0.000000 8.820549 9.176046 2.403579 3.961357 4.705080 2.674249 5.364987 3.937597 6.547048 3.421867 5.689237 6.956801 3.460781 2.183438 2.173401 1.092551 8.352323 10.241684 6.585188 7.460535 6.729043 6.340779 7.146100 5.085462 4.336574 2.531129 0.000000 2.133196 2.722837 9.818772 7.715210 8.729782 8.574418 6.505137 7.204925 5.111275 8.559925 7.587895 4.140827 7.068108 9.623882 8.309215 9.503338 2.735212 1.102797 4.965679 5.234896 7.773747 4.302992 4.714373 9.655199 6.214769 10.636568 10.428190 0.000000 2.059271 3.803055 9.956518 7.980244 9.046231 8.783989 6.992561 7.580506 5.791540 8.845487 8.011010 4.455906 7.421339 9.827150 8.552797 9.686519 3.317364 1.098692 5.901240 6.027247 8.226961 4.439202 4.699014 9.934309 6.646751 10.800853 10.558398 1.816380 0.000000 2.134248 2.728044 10.609796 8.686751 8.607189 9.369025 6.558454 7.459579 5.229071 8.667902 7.400214 4.122223 7.603918 9.829119 8.887309 9.919314 2.733462 1.103029 5.442351 5.133559 7.394909 4.551834 4.287245 9.435203 6.936240 10.754858 10.892542 1.797547 1.817045 0.000000 0.5715316 0.2119579 0.1607796 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= 198 198 198 198 198 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7549 LenP2D= 24756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.293681457750 -873.296070109059 -0.002388651309 -870.803420457309 2.492649651750 -873.464513355593 -2.661092898285 -873.606834059557 -0.142320703964 -873.316839190682 0.289994868876 -873.674865239602 -0.358026048920 -873.708484599440 -0.033619359838 -873.711117747327 -0.002633147887 -873.711933657274 -0.000815909947 -873.711962645710 -0.000028988436 -873.711966992572 -0.000004346862 -873.712018187058 -0.000051194485 -873.712003989171 0.000014197887 -873.712020013342 -0.000016024172 -873.712020642959 -0.000000629616 -873.712020893041 -0.000000250082 -873.712020916994 -0.000000023954 -873.712020923601 -0.000000006607 -873.712020924056 -0.000000000454 -873.712020924087 -0.000000000031 -873.712020924108 -0.000000000022 -873.712020924 22 8.707678755519e+02 -4.515362221313e+03 1.534273545011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.92988151e-01 2.49439072e+00 3.98772971e-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 28 29 30 8 8 8 8 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 -0.011476253 -0.008501684 0.012967631 0.037939225 0.029720348 -0.049406363 -0.092588272 -0.015647165 0.023965071 0.066139402 -0.066919297 -0.020700256 0.012413446 -0.016399382 -0.003488702 0.022115886 0.065978166 -0.002874126 -0.004554371 0.000134262 -0.003853596 -0.001544090 0.017957752 0.001653250 0.007909355 0.003933773 -0.012035547 -0.001411903 0.003448423 0.001019361 -0.013866422 -0.000083533 0.003358063 -0.007993301 0.000361750 0.004584941 0.008518606 -0.010680255 -0.002797313 0.010586770 0.016561270 -0.002242117 -0.003639403 0.013752284 0.001409296 -0.012377626 -0.020823905 0.002413810 -0.034099072 -0.022668480 0.042494062 0.001187979 -0.006667951 0.002981340 0.001079931 0.000704205 0.003368957 -0.002468417 -0.003167164 0.004417617 0.004966059 0.006550330 -0.001510245 0.005992916 0.002542644 -0.002795291 0.000841191 -0.000331410 -0.004200025 -0.006431075 0.011865737 0.002299246 -0.002461359 -0.001067195 0.000529105 -0.004641832 0.003305532 0.001416705 0.002216262 -0.000098874 -0.000572272 0.003879721 -0.001267992 -0.003928642 0.006045587 -0.003414170 0.000531873 0.007721063 0.000921981 0.000994169 0.092588272 0.019851620 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -873.732510523780 -873.732558742509 -0.000048218728 -873.732558904077 -0.000000161569 -873.732558944760 -0.000000040683 -873.732559144202 -0.000000199441 -873.732559154935 -0.000000010734 -873.732559155016 -0.000000000080 -873.732559155188 -0.000000000172 -873.732559155244 -0.000000000056 -873.732559155247 -0.000000000004 -873.732559155 10 8.697725919346e+02 -4.483320189938e+03 1.518968370906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -18.811992 -18.787683 -18.787233 -18.766420 -14.199168 -14.070896 -10.033858 -9.968876 -9.965955 -9.955455 -9.953801 -9.935253 -9.934877 -9.932290 -9.930737 -9.925752 -9.923386 -9.917589 -1.096048 -1.012702 -0.940104 -0.935083 -0.925020 -0.805626 -0.759355 -0.730218 -0.720478 -0.685514 -0.661993 -0.643730 -0.607652 -0.579753 -0.549934 -0.525065 -0.512968 -0.502133 -0.475634 -0.462309 -0.457202 -0.456229 -0.443208 -0.435132 -0.419426 -0.415832 -0.414081 -0.404716 -0.400975 -0.390093 -0.379046 -0.375836 -0.359932 -0.353408 -0.340754 -0.325719 -0.323247 -0.308754 -0.307807 -0.272179 -0.262430 -0.255856 -0.246063 -0.234091 -0.232271 -0.226386 -0.206865 -0.125169 -0.069721 -0.050920 -0.024542 0.000756 0.028778 0.040774 0.062377 0.076263 0.087435 0.093067 0.099519 0.106656 0.111892 0.127631 0.133312 0.140782 0.142292 0.146705 0.156369 0.163799 0.166903 0.171930 0.181497 0.184405 0.188735 0.198062 0.207805 0.214669 0.223876 0.225682 0.235857 0.246382 0.250974 0.258361 0.267193 0.271471 0.284256 0.294631 0.303050 0.306899 0.319483 0.320869 0.330092 0.335519 0.340905 0.349048 0.362843 0.366988 0.370886 0.380299 0.386308 0.392450 0.396462 0.405285 0.412368 0.423590 0.442015 0.450624 0.460903 0.469513 0.473169 0.491100 0.507127 0.517015 0.536681 0.549358 0.555618 0.561823 0.569702 0.579596 0.581684 0.603138 0.636094 0.645917 0.651724 0.663311 0.684974 0.688104 0.697994 0.735138 0.743961 0.752872 0.777712 0.792126 0.803339 0.818550 0.825403 0.833607 0.841484 0.876357 0.887937 0.901661 0.922240 0.943722 0.946712 0.959950 0.979562 1.011492 1.014380 1.041613 1.052561 1.067893 1.087837 1.100855 1.112387 1.146457 1.188400 1.194977 1.233430 1.258987 1.308580 1.322840 1.358384 1.401018 1.438147 1.473107 1.561481 1.633624 1.700467 1.765868 22.278162 22.399634 22.491665 22.500844 22.550272 22.567083 22.605380 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 28 H 1S 2S 29 H 1S 2S 30 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85926 0.95429 0.88953 1.07864 1.14211 1.18973 0.28223 0.33874 0.39528 1.13254 0.85916 0.97700 0.85654 1.18445 1.12989 1.06119 0.35164 0.40197 0.28551 1.13276 0.85884 0.99001 0.92933 0.89518 1.35446 1.03823 0.20608 0.44729 0.36698 1.13275 0.85884 0.98990 0.92837 1.11573 1.12729 1.04571 0.32411 0.32698 0.36994 1.15912 0.83115 0.82705 0.72512 0.99198 0.99211 1.13797 0.14474 0.15355 0.43557 1.15967 0.83046 0.89327 0.65487 0.94705 1.00123 0.95884 0.07740 0.16660 0.29804 1.17431 0.81397 0.74625 0.38786 0.89556 0.89259 0.82102 -0.18344 -0.13995 0.19533 1.17429 0.81380 0.74703 0.50487 0.89543 0.91708 0.81669 -0.11818 -0.11873 0.20878 1.17422 0.81421 0.71845 0.68788 0.88051 0.92143 0.88521 0.11982 0.22302 0.12401 1.17434 0.81393 0.76204 0.31766 0.93849 0.82632 0.82478 -0.07872 0.00615 0.17841 1.17436 0.81412 0.75298 0.53793 0.80761 0.96091 0.82484 0.14713 0.15816 0.24849 1.17425 0.81413 0.72647 0.65716 0.85866 0.92383 0.90138 0.11229 0.19449 0.14019 1.17434 0.81392 0.74913 0.60497 0.91434 0.94927 0.75969 0.18854 0.18927 0.21538 1.17432 0.81415 0.74546 0.54126 0.90337 0.93201 0.79914 0.05484 0.09975 0.24061 1.17436 0.81396 0.76307 0.37285 0.93122 0.78129 0.86741 -0.20228 -0.09058 0.20237 1.17437 0.81407 0.75193 0.57515 0.94026 0.90532 0.77028 0.14676 0.08081 0.21986 1.17469 0.81397 0.80798 0.25097 0.88344 0.75282 0.78577 0.07258 0.11895 0.08867 1.17437 0.81433 0.75178 0.67336 0.72524 0.92437 0.97931 0.08103 0.18147 0.19960 0.51020 0.25645 0.51024 0.24720 0.51338 0.21046 0.50822 0.22891 0.50568 0.23688 0.49182 0.19264 0.50648 0.20280 0.51316 0.24726 0.50663 0.20829 0.50981 0.24628 0.51280 0.25101 0.50999 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 28 29 30 O O O O 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 -0.262245 -0.239895 -0.219146 -0.219625 -0.398364 0.012570 0.396510 0.158938 -0.548764 0.236604 -0.426531 -0.502857 -0.558837 -0.304907 0.386342 -0.378813 0.250163 -0.504859 0.233345 0.242559 0.276155 0.262878 0.257445 0.315543 0.290720 0.239574 0.285078 0.243907 0.236186 0.240327 0.00000 8.32707980e-01 2.75338405e+00 5.12558983e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1165 6.9984 1.3028 7.4266 -104.9521 -95.7615 -108.5744 -26.5620 7.1164 2.5195 -1.8561 7.3345 -5.4784 -26.5620 7.1164 2.5195 44.4709 121.5281 -12.2843 29.9365 16.4186 45.0328 -20.6744 -10.1680 -3.0080 -11.9418 -5438.1662 -1846.1483 -299.2368 -499.5791 331.5055 -200.7166 105.7322 71.2225 100.2176 -1250.9661 -1066.5118 -396.9364 53.4337 21.3305 33.3716 0 -873.7325592 4.893E-9 4.085E-5 -1.3799708,5.4530301,-4.0730594,-19.748212,5.2908801,1.87321 C01 [X(C12H12N2O4)] 0.832708 2.7533841 0.512559 @ 0.000061646 -0.000068135 0.000053159 0.000024727 -0.000008217 -0.000023047 -0.000047469 -0.000016196 0.000019818 0.000047907 -0.000056314 -0.000008814 0.000061543 0.000045510 -0.000037573 -0.000023455 -0.000006548 -0.000012905 -0.000017483 -0.000064314 0.000000779 0.000032760 0.000069242 0.000004594 0.000002489 0.000009545 -0.000024301 -0.000063403 -0.000072770 0.000030374 -0.000043230 0.000039554 0.000020494 -0.000015840 -0.000015681 0.000021485 0.000010230 -0.000094257 -0.000014605 0.000063625 0.000073686 -0.000014881 0.000046131 0.000203242 0.000005099 -0.000053085 -0.000116720 0.000009678 -0.000063794 0.000084294 -0.000043178 -0.000039498 0.000002526 -0.000004089 -0.000002721 0.000003421 0.000001879 0.000001717 0.000004258 0.000014201 -0.000000196 -0.000007909 -0.000005879 0.000008354 -0.000003096 -0.000007151 0.000010230 0.000002659 -0.000003074 -0.000001677 -0.000013850 0.000010870 -0.000017467 0.000002079 0.000007020 -0.000001807 -0.000008195 0.000002494 0.000010066 0.000008482 -0.000000694 0.000004948 0.000006294 0.000001143 0.000002786 -0.000000260 -0.000001401 0.000001968 -0.000002330 -0.000001494 236.13939999999985 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000248214 EM64L-G09RevD.01 27-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13909.inp" -scrdir="/scratch/" chk=000248214-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000248214 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 16 16 16 16 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 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 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 0 0 0 0 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 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| 0.000154 0.000047 0.108899 0.031419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.674369e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1220.8466958620 204 480 204 65 65 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 30 30 30 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 0 236.13939999999985 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329353 0.000000 8.496152 9.135955 0.000000 6.629615 7.309596 2.280339 0.000000 7.011654 6.546693 6.369015 6.291546 0.000000 7.268834 7.848352 1.294061 1.294353 5.614927 0.000000 4.935779 4.379606 6.203658 5.307680 2.293398 5.103968 0.000000 5.591740 5.444025 4.793285 4.175562 2.279241 3.764010 1.456646 0.000000 3.756628 2.898041 6.962095 5.600142 3.757223 5.738037 1.508217 2.653637 0.000000 6.849926 6.669994 4.978094 5.004669 1.391212 4.247119 2.342870 1.445177 3.810810 0.000000 5.965265 5.255986 6.982666 6.435591 1.408162 6.025115 1.392593 2.278087 2.594651 2.283281 0.000000 2.398570 2.478818 7.119495 5.588401 4.638643 5.883109 2.545216 3.350558 1.550529 4.553653 3.595569 0.000000 5.586380 5.769849 3.643647 2.764270 3.607873 2.480049 2.633332 1.412426 3.336490 2.463509 3.674924 3.716845 0.000000 7.903589 7.928294 4.170069 4.825266 2.549298 3.782477 3.697454 2.507095 5.104747 1.414797 3.672751 5.727316 2.891909 0.000000 6.815751 7.163346 2.379149 2.381221 4.139548 1.476968 3.837350 2.414658 4.721907 2.770324 4.619443 5.053128 1.409004 2.445888 0.000000 7.879456 8.134438 2.767743 3.660289 3.758656 2.493393 4.272742 2.846384 5.466788 2.413273 4.644311 5.925609 2.493572 1.402488 1.426179 0.000000 1.396685 1.252656 8.270119 6.482755 6.051357 7.000782 3.889405 4.775263 2.545690 6.027940 4.883730 1.520571 4.998829 7.209435 6.347942 7.337870 0.000000 1.484524 2.738856 9.774386 7.785622 8.400669 8.546622 6.279255 7.005141 4.972911 8.287523 7.277897 3.775231 6.963622 9.360670 8.194479 9.310395 2.440397 0.000000 3.973636 2.969854 6.725311 5.182042 4.374677 5.471762 2.157844 2.924445 1.106975 4.211194 3.353635 2.175200 3.252380 5.381370 4.632384 5.543985 2.799138 5.060468 0.000000 4.073410 2.659148 8.012418 6.681115 4.094756 6.803267 2.157897 3.527795 1.104182 4.474162 2.741114 2.171607 4.375866 5.845931 5.736037 6.370496 2.720530 5.100436 1.765406 0.000000 6.227977 5.270270 8.071150 7.474557 2.177671 7.105873 2.244768 3.347872 3.006232 3.307514 1.088572 3.987296 4.726250 4.652852 5.707121 5.701893 5.077296 7.433647 3.839853 2.735618 0.000000 2.513621 3.258965 6.258647 4.661494 4.835135 5.029903 2.850143 3.155733 2.214822 4.436331 4.050842 1.104248 3.131136 5.413016 4.371476 5.375667 2.149563 3.963934 2.543127 3.105530 4.660960 0.000000 2.758634 3.073280 7.550112 6.238496 4.476938 6.384694 2.769378 3.629545 2.191870 4.579119 3.469532 1.107817 4.211347 5.765739 5.443965 6.124916 2.138325 4.117991 3.095516 2.557455 3.728493 1.765237 0.000000 7.912000 7.405283 6.996379 7.151621 1.017940 6.371172 3.268603 3.265647 4.686573 2.148462 2.161494 5.558267 4.539968 2.913203 4.899525 4.271320 6.948921 9.289608 5.332062 4.896190 2.556133 5.796368 5.290721 0.000000 4.914245 5.195379 3.958755 2.410308 4.485212 2.672664 3.006756 2.206098 3.194572 3.477650 4.271602 3.369746 1.093385 3.984201 2.166665 3.469734 4.424920 6.207245 2.876827 4.277986 5.239771 2.652403 4.081129 5.464751 0.000000 8.869709 8.854996 4.828847 5.794312 2.896826 4.665207 4.536697 3.503203 6.005699 2.196471 4.223946 6.660053 3.986728 1.094821 3.444190 2.173606 8.158306 10.334735 6.346199 6.649801 5.073960 6.407099 6.594229 2.873365 5.078936 0.000000 8.820549 9.176046 2.403579 3.961356 4.705079 2.674248 5.364987 3.937597 6.547048 3.421867 5.689237 6.956800 3.460781 2.183438 2.173400 1.092551 8.352323 10.241683 6.585188 7.460534 6.729043 6.340779 7.146100 5.085462 4.336574 2.531129 0.000000 2.133196 2.722838 9.818772 7.715210 8.729782 8.574418 6.505137 7.204925 5.111276 8.559926 7.587894 4.140828 7.068108 9.623882 8.309215 9.503338 2.735212 1.102797 4.965680 5.234897 7.773747 4.302992 4.714373 9.655199 6.214768 10.636568 10.428189 0.000000 2.059271 3.803056 9.956518 7.980245 9.046231 8.783989 6.992562 7.580507 5.791541 8.845487 8.011010 4.455907 7.421340 9.827150 8.552798 9.686520 3.317365 1.098692 5.901241 6.027248 8.226961 4.439203 4.699014 9.934310 6.646751 10.800853 10.558398 1.816380 0.000000 2.134248 2.728044 10.609796 8.686751 8.607189 9.369026 6.558454 7.459580 5.229072 8.667902 7.400214 4.122224 7.603918 9.829119 8.887309 9.919315 2.733462 1.103030 5.442351 5.133559 7.394908 4.551834 4.287245 9.435203 6.936240 10.754858 10.892542 1.797547 1.817046 0.000000 C12H12N2O4 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 0 236.13939999999985 AuxInfo=1/0/N:18,9,16,14,12,13,11,7,15,8,10,17,5,6,2,3,4,1/E:(16,17)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1,17.1/rA:30OO1O1O1NNC3C3CC3C3CC3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;s3s4;;s7;s7;s5s8;s5s7;s9;s8;s10;s6s13;s14s15;s1s2s12;s1;s9;s9;s11;s12;s12;s5;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5715316 0.2119579 0.1607796 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= 8778 NPrTT= 45564 LenC2= 7549 LenP2D= 24756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.07D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 197 197 197 197 197 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -873.295576115332 -873.304510354692 -0.008934239359 -870.832004072027 2.472506282665 -873.449236774509 -2.617232702481 -873.499124846784 -0.049888072275 -873.558199306618 -0.059074459834 -873.672828902262 -0.114629595644 -873.727892927082 -0.055064024820 -873.731705373629 -0.003812446547 -873.732532419904 -0.000827046274 -873.732571847436 -0.000039427532 -873.732595942331 -0.000024094895 -873.732600362821 -0.000004420490 -873.732615053958 -0.000014691137 -873.732627914020 -0.000012860061 -873.732633021121 -0.000005107102 -873.732542690727 0.000090330394 -873.732541778776 0.000000911951 -873.732542844589 -0.000001065813 -873.732542899890 -0.000000055300 -873.732542989851 -0.000000089962 -873.732542997090 -0.000000007238 -873.732542997709 -0.000000000619 -873.732542997748 -0.000000000039 -873.732542997753 -0.000000000005 -873.732542998 25 8.697725954552e+02 -4.483320377885e+03 1.518968543570e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940993. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.72D-15 1.08D-09 XBig12= 6.11D+02 1.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.72D-15 1.08D-09 XBig12= 7.34D+02 9.69D+00. 90 vectors produced by pass 2 Test12= 9.72D-15 1.08D-09 XBig12= 1.29D+00 1.18D-01. 90 vectors produced by pass 3 Test12= 9.72D-15 1.08D-09 XBig12= 9.22D-04 4.22D-03. 71 vectors produced by pass 4 Test12= 9.72D-15 1.08D-09 XBig12= 1.71D-07 3.96D-05. 16 vectors produced by pass 5 Test12= 9.72D-15 1.08D-09 XBig12= 2.02D-11 6.48D-07. 3 vectors produced by pass 6 Test12= 9.72D-15 1.08D-09 XBig12= 4.42D-15 6.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 450 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 206.912 -17.648 201.289 -16.611 -4.169 88.513 408.246 -53.003 451.846 -65.070 -15.864 163.128 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1794.400S 2018-01-27T21:16:07.000+01:00 -18.81199 -18.78769 -18.78723 -18.76641 -14.19917 -14.07090 -10.03386 -9.96887 -9.96596 -9.95545 -9.95380 -9.93525 -9.93488 -9.93228 -9.93074 -9.92574 -9.92339 -9.91759 -1.09605 -1.01270 -0.94010 -0.93508 -0.92502 -0.80563 -0.75935 -0.73022 -0.72048 -0.68551 -0.66199 -0.64373 -0.60765 -0.57975 -0.54993 -0.52506 -0.51297 -0.50213 -0.47563 -0.46231 -0.45720 -0.45623 -0.44321 -0.43513 -0.41943 -0.41583 -0.41408 -0.40471 -0.40097 -0.39009 -0.37904 -0.37584 -0.35993 -0.35341 -0.34075 -0.32572 -0.32325 -0.30875 -0.30781 -0.27217 -0.26243 -0.25586 -0.24606 -0.23409 -0.23227 -0.22638 -0.20686 -0.12517 -0.06972 -0.05092 -0.02454 0.00076 0.02878 0.04077 0.06237 0.07626 0.08743 0.09306 0.09952 0.10666 0.11190 0.12764 0.13333 0.14079 0.14230 0.14672 0.15637 0.16380 0.16691 0.17193 0.18150 0.18441 0.18873 0.19807 0.20781 0.21468 0.22388 0.22569 0.23585 0.24638 0.25095 0.25838 0.26720 0.27147 0.28425 0.29463 0.30306 0.30689 0.31949 0.32089 0.33008 0.33552 0.34091 0.34907 0.36281 0.36698 0.37088 0.38026 0.38631 0.39244 0.39647 0.40529 0.41237 0.42359 0.44202 0.45062 0.46091 0.46952 0.47318 0.49108 0.50713 0.51701 0.53669 0.54939 0.55562 0.56181 0.56970 0.57960 0.58168 0.60313 0.63608 0.64591 0.65174 0.66331 0.68499 0.68810 0.69800 0.73514 0.74398 0.75290 0.77772 0.79212 0.80333 0.81856 0.82541 0.83360 0.84149 0.87636 0.88794 0.90167 0.92224 0.94374 0.94673 0.95996 0.97957 1.01151 1.01439 1.04162 1.05260 1.06790 1.08784 1.10087 1.11241 1.14648 1.18842 1.19499 1.23343 1.25902 1.30859 1.32283 1.35837 1.40101 1.43814 1.47310 1.56148 1.63361 1.70046 1.76588 22.27816 22.39963 22.49167 22.50083 22.55027 22.56709 22.60538 22.63452 22.65672 22.68970 22.72820 22.77558 31.35734 31.47414 41.46072 41.49375 41.53272 41.57101 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 O O O O 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 -0.262234 -0.239888 -0.219138 -0.219637 -0.398453 0.012579 0.396597 0.158920 -0.548832 0.236756 -0.426541 -0.502787 -0.558971 -0.304970 0.386467 -0.378890 0.250139 -0.504863 0.233357 0.242563 0.276151 0.262842 0.257447 0.315549 0.290752 0.239572 0.285089 0.243911 0.236184 0.240329 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 O O O O N N C C C C C C C C C C C C -0.262234 -0.239888 -0.219138 -0.219637 -0.082904 0.012579 0.396597 0.158920 -0.072912 0.236756 -0.150390 0.017503 -0.268219 -0.065399 0.386467 -0.093801 0.250139 0.215561 0.00000 -7.27523003e-01 2.70567796e+00 -8.29134699e-01 2.06912328e+02 -1.76477141e+01 2.01288977e+02 -1.66106460e+01 -4.16894416e+00 8.85126904e+01 -2.9789 -1.4749 -0.0005 -0.0003 0.0005 5.9617 12.3810 24.9346 45.8604 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 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 12.3397 24.8777 45.8538 64.1336 68.6717 95.7663 109.4556 141.5560 153.7512 187.2062 194.8211 263.4963 269.4308 285.0879 340.8421 350.5096 423.2668 428.6294 459.4670 526.3955 546.3843 556.7000 559.6282 567.2615 617.2500 626.8361 671.9506 705.0226 729.4379 749.0174 772.0449 782.1038 805.4371 811.5379 826.6015 856.1630 902.0642 932.3527 949.2873 970.0287 1000.5613 1041.0733 1052.7635 1088.9582 1102.2832 1113.4314 1133.1560 1137.9668 1148.8201 1159.6119 1214.3828 1235.0373 1240.4560 1268.1616 1287.1353 1295.2825 1324.1029 1358.8142 1364.6807 1399.8142 1423.0004 1427.3513 1445.1786 1453.4626 1463.8420 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