Gaussian 09 GINC-KIMIK2063 CBGUSER 000232696 EM64L-G09RevD.01 19-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 270.13419999999985 0 1 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1730.inp" -scrdir="/scratch/" chk=000232696.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 000232696 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 17 18 20 20 20 14 19 7 7 8 8 19 13 17 19 20 26 11 12 13 14 15 16 21 22 18 17 16 23 24 18 25 27 28 29 1.3557 1.4617 1.2177 1.2204 1.215 1.2257 1.199 1.4714 1.4667 1.3812 1.4836 1.0245 1.4191 1.5006 1.4051 1.4007 1.4707 1.5146 1.1122 1.1129 1.4022 1.4267 1.3518 1.0777 1.0758 1.4052 1.1067 1.1042 1.105 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 2 2 3 4 4 5 19 19 20 11 11 12 10 10 14 10 10 10 16 16 21 7 7 10 1 1 11 11 11 16 12 12 15 8 8 14 13 13 17 1 1 6 9 9 9 27 27 28 1 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 3 13 13 5 17 17 20 26 26 12 13 13 14 15 15 16 21 22 21 22 22 10 18 18 11 17 17 16 23 23 15 24 24 14 18 18 17 25 25 6 9 9 27 28 29 28 29 29 121.0722 125.1321 117.4324 117.4354 124.4258 117.8929 117.6672 117.0499 117.6601 115.6536 108.8341 120.2745 130.8868 120.5698 108.2633 131.162 102.8406 112.217 112.0417 112.98 112.844 104.2065 121.1091 119.5732 119.3177 116.8462 124.0819 118.8564 109.0256 121.9842 128.9901 111.0363 120.728 128.2356 122.2022 117.7094 120.0637 120.8749 119.6209 119.5019 119.5402 105.6593 133.7242 108.5702 112.51 110.7054 109.1606 107.8523 107.9298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 14 14 2 2 3 3 4 4 5 5 20 20 26 26 19 19 19 26 26 26 12 12 13 13 11 11 11 13 13 13 11 11 12 12 10 10 15 15 10 10 14 14 10 10 21 21 22 22 7 7 10 10 1 1 11 11 11 11 23 23 8 8 14 14 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 14 14 19 19 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 20 20 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 17 17 16 16 16 16 18 18 18 18 11 17 6 9 10 18 10 18 14 18 14 18 1 6 1 6 27 28 29 27 28 29 14 15 14 15 16 21 22 16 21 22 7 18 7 18 1 17 1 17 16 23 16 23 15 24 15 24 15 24 17 25 17 25 8 18 8 18 12 24 12 24 13 25 13 25 131.5972 -53.8114 -31.3788 158.9029 179.8086 -0.1558 -0.0689 179.9667 177.26 -4.548 -4.0423 174.1496 -165.9404 26.4679 -21.2091 171.1993 -157.7395 81.328 -39.5286 56.826 -64.1065 175.0369 179.2578 -0.0209 -0.0347 -179.3134 0.0727 121.7837 -121.3848 179.2645 -59.0245 57.807 179.2646 -0.7709 0.1504 -179.8851 176.5575 1.6713 -4.3524 -179.2385 -0.0478 179.8599 -179.2228 0.6849 -0.1053 179.9786 -121.2971 58.7868 120.8046 -59.1114 179.8645 0.4043 -0.1006 -179.5608 1.1328 -177.0176 175.6228 -2.5277 0.0971 -179.9948 -179.8022 0.1059 -176.4695 2.9913 1.7628 -178.7764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8388 LenP2D= 27609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.57D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00376 0.00744 0.00774 0.01008 0.01171 0.01311 0.01534 0.01577 0.01625 0.01728 0.01819 0.01916 0.02016 0.02039 0.02058 0.02098 0.02247 0.05520 0.05672 0.07024 0.07156 0.07483 0.07676 0.08664 0.09600 0.10037 0.10869 0.15503 0.15785 0.15894 0.15974 0.16001 0.16049 0.16189 0.21867 0.22223 0.22837 0.23479 0.24207 0.24625 0.24781 0.24958 0.24992 0.25026 0.25104 0.25109 0.26056 0.27028 0.29908 0.30951 0.32197 0.32346 0.32637 0.32909 0.33095 0.33175 0.33486 0.33688 0.34265 0.35269 0.36105 0.36319 0.36515 0.36763 0.38794 0.39287 0.43322 0.43573 0.44727 0.45771 0.47218 0.48208 0.52147 0.52677 0.65965 0.84751 0.93795 0.95172 0.96423 1.04367 RFO step: Lambda=-2.27180786D-07. 1 2 3 0.00114442 0.00000222 0.00000000 0.00000083 0.00000005 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 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 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 2.62995 2.78165 2.43648 2.44599 2.43203 2.44389 2.35219 2.79498 2.80164 2.56889 2.77407 1.92870 2.69321 2.86241 2.66478 2.67537 2.77690 2.86825 2.09266 2.09260 2.66205 2.70434 2.59123 2.06026 2.06432 2.66187 2.06516 2.08682 2.08781 2.08031 2.07203 2.16321 2.06687 2.05311 2.16091 2.06077 2.06070 2.12918 2.04783 2.09856 1.89101 2.07295 2.31891 2.12647 1.90236 2.25430 1.79846 1.95194 1.94724 1.97511 1.97155 1.82408 2.11747 2.05871 2.10699 2.03353 2.19690 2.05251 1.89754 2.16258 2.22307 1.93540 2.14530 2.20248 2.14266 2.02471 2.11424 2.09259 2.10088 2.08964 2.14067 1.86942 2.27071 1.93310 1.93568 1.89118 1.90776 1.90133 1.89401 2.30398 -0.86184 -0.36024 2.84869 3.14005 0.00429 0.00009 -3.13566 2.88444 -0.31696 -0.29876 2.78302 3.11918 0.05173 -0.15452 3.06121 -2.20659 1.95510 -0.12203 1.07087 -1.05062 -3.12775 3.13263 0.00154 0.01453 -3.11656 0.00133 2.12822 -2.11886 3.11483 -1.04147 0.99463 3.12733 -0.02026 0.01617 -3.13143 3.13228 0.01283 -0.02212 -3.14157 -0.00416 3.13864 -3.13424 0.00856 -0.00400 3.14005 -2.11518 1.02887 2.09963 -1.03951 3.13395 0.00560 -0.00184 -3.13019 -0.07384 3.13056 3.04330 -0.03549 0.00508 -3.13906 -3.13777 0.00127 -3.05232 0.07612 0.03052 -3.12423 0.00006 -0.00002 -0.00009 -0.00003 0.00017 -0.00026 0.00002 0.00006 0.00004 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00009 -0.00011 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00008 0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00019 -0.00007 -0.00007 0.00009 -0.00009 -0.00007 0.00014 0.00013 -0.00003 -0.00005 -0.00003 -0.00003 -0.00003 0.00002 0.00000 0.00004 0.00003 0.00001 0.00001 -0.00006 0.00006 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00009 0.00009 0.00002 -0.00012 -0.00002 -0.00004 0.00005 0.00000 0.00006 -0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00007 -0.00009 0.00010 -0.00014 0.00005 -0.00001 -0.00007 0.00007 0.00000 -0.00007 0.00007 0.00009 0.00008 -0.00017 0.00019 -0.00003 -0.00016 0.00007 -0.00012 0.00007 0.00006 -0.00008 0.00008 -0.00005 -0.00003 0.00002 -0.00155 -0.00162 0.00069 0.00041 0.00013 0.00004 0.00023 0.00013 0.00195 0.00206 0.00167 0.00178 0.00054 0.00024 0.00088 0.00058 -0.00018 -0.00010 -0.00012 -0.00053 -0.00045 -0.00048 0.00002 -0.00008 -0.00001 -0.00012 0.00000 0.00003 -0.00001 0.00004 0.00008 0.00003 0.00003 0.00013 -0.00002 0.00008 -0.00020 -0.00014 -0.00007 -0.00001 0.00014 0.00007 0.00003 -0.00004 0.00009 0.00002 0.00007 -0.00001 0.00011 0.00004 0.00001 0.00007 -0.00009 -0.00003 0.00038 0.00026 0.00031 0.00019 -0.00015 -0.00007 -0.00007 0.00001 -0.00019 -0.00025 -0.00008 -0.00013 0.00013 -0.00009 -0.00007 -0.00001 0.00016 -0.00025 0.00004 0.00011 0.00009 -0.00001 -0.00007 0.00001 0.00003 0.00001 -0.00003 -0.00007 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00009 -0.00001 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00001 -0.00001 -0.00020 0.00001 -0.00006 0.00005 0.00006 -0.00009 0.00003 0.00022 -0.00011 -0.00001 -0.00001 -0.00004 0.00006 -0.00004 0.00000 0.00004 0.00001 0.00005 -0.00002 -0.00001 -0.00005 0.00002 -0.00001 -0.00010 0.00011 0.00017 -0.00021 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 -0.00019 0.00012 0.00008 -0.00015 0.00010 0.00005 0.00002 -0.00001 0.00001 0.00019 0.00012 -0.00018 -0.00005 -0.00006 -0.00003 -0.00061 -0.00072 0.00120 0.00103 -0.00023 -0.00004 -0.00027 -0.00007 -0.00073 -0.00052 -0.00070 -0.00049 -0.00038 -0.00057 0.00048 0.00028 0.00287 0.00272 0.00280 0.00200 0.00185 0.00193 0.00024 0.00050 -0.00002 0.00024 -0.00050 -0.00048 -0.00043 -0.00019 -0.00018 -0.00013 0.00016 -0.00005 -0.00018 -0.00038 -0.00008 0.00003 -0.00039 -0.00028 -0.00029 -0.00023 -0.00001 0.00006 0.00033 0.00025 0.00027 0.00020 0.00028 0.00021 -0.00010 -0.00025 0.00009 -0.00005 0.00035 0.00013 0.00024 0.00001 -0.00004 0.00004 -0.00011 -0.00003 -0.00028 -0.00013 -0.00008 0.00007 0.00016 0.00010 -0.00015 -0.00008 0.00025 -0.00034 -0.00003 0.00025 0.00022 -0.00005 -0.00012 -0.00002 0.00001 -0.00002 -0.00001 -0.00007 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00005 0.00001 -0.00001 -0.00030 0.00010 -0.00003 -0.00007 0.00004 -0.00013 0.00008 0.00023 -0.00006 -0.00003 0.00002 -0.00003 0.00001 -0.00003 -0.00001 0.00004 -0.00001 0.00007 0.00000 0.00002 -0.00004 -0.00003 0.00001 -0.00003 0.00002 0.00026 -0.00036 0.00009 0.00000 -0.00009 0.00010 0.00001 -0.00009 0.00008 -0.00010 0.00020 -0.00009 0.00004 0.00007 -0.00011 0.00008 -0.00013 0.00008 0.00025 0.00004 -0.00009 -0.00010 -0.00008 -0.00001 -0.00216 -0.00235 0.00189 0.00144 -0.00010 0.00000 -0.00004 0.00006 0.00122 0.00154 0.00096 0.00129 0.00017 -0.00033 0.00136 0.00087 0.00269 0.00262 0.00268 0.00146 0.00140 0.00145 0.00026 0.00042 -0.00003 0.00012 -0.00050 -0.00045 -0.00045 -0.00015 -0.00010 -0.00009 0.00019 0.00008 -0.00020 -0.00030 -0.00028 -0.00011 -0.00047 -0.00029 -0.00015 -0.00015 0.00002 0.00002 0.00042 0.00027 0.00034 0.00019 0.00040 0.00025 -0.00009 -0.00018 0.00001 -0.00008 0.00073 0.00038 0.00055 0.00020 -0.00018 -0.00003 -0.00018 -0.00003 -0.00047 -0.00038 -0.00015 -0.00006 2.63011 2.78175 2.43633 2.44591 2.43228 2.44355 2.35216 2.79523 2.80186 2.56884 2.77394 1.92869 2.69321 2.86239 2.66477 2.67530 2.77694 2.86829 2.09267 2.09260 2.66201 2.70432 2.59121 2.06029 2.06434 2.66187 2.06517 2.08687 2.08783 2.08030 2.07173 2.16331 2.06684 2.05304 2.16095 2.06064 2.06078 2.12941 2.04778 2.09853 1.89103 2.07292 2.31892 2.12645 1.90234 2.25434 1.79845 1.95201 1.94724 1.97513 1.97151 1.82405 2.11748 2.05869 2.10700 2.03380 2.19655 2.05260 1.89754 2.16248 2.22316 1.93541 2.14521 2.20257 2.14256 2.02491 2.11416 2.09262 2.10095 2.08953 2.14075 1.86929 2.27079 1.93335 1.93572 1.89108 1.90766 1.90125 1.89399 2.30181 -0.86418 -0.35835 2.85013 3.13995 0.00430 0.00005 -3.13560 2.88565 -0.31542 -0.29780 2.78431 3.11935 0.05140 -0.15316 3.06207 -2.20390 1.95772 -0.11935 1.07234 -1.04922 -3.12630 3.13289 0.00196 0.01450 -3.11644 0.00083 2.12777 -2.11931 3.11468 -1.04156 0.99454 3.12752 -0.02018 0.01597 -3.13173 3.13200 0.01273 -0.02259 3.14132 -0.00431 3.13849 -3.13422 0.00857 -0.00358 3.14032 -2.11484 1.02906 2.10003 -1.03926 3.13385 0.00541 -0.00183 -3.13027 -0.07311 3.13094 3.04385 -0.03529 0.00490 -3.13909 -3.13795 0.00124 -3.05279 0.07574 0.03037 -3.12429 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000255 0.000034 0.005202 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.678571e-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 1 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 12 12 12 13 14 15 15 16 17 18 20 20 20 14 19 7 7 8 8 19 13 17 19 20 26 11 12 13 14 15 16 21 22 18 17 16 23 24 18 25 27 28 29 1.3917 1.472 1.2893 1.2944 1.287 1.2933 1.2447 1.479 1.4826 1.3594 1.468 1.0206 1.4252 1.5147 1.4101 1.4157 1.4695 1.5178 1.1074 1.1074 1.4087 1.4311 1.3712 1.0902 1.0924 1.4086 1.0928 1.1043 1.1048 1.1009 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 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 14 2 2 3 4 4 5 19 19 20 11 11 12 10 10 14 10 10 10 16 16 21 7 7 10 1 1 11 11 11 16 12 12 15 8 8 14 13 13 17 1 1 6 9 9 9 27 27 28 1 7 7 7 8 8 8 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 19 19 19 20 20 20 20 20 20 19 3 13 13 5 17 17 20 26 26 12 13 13 14 15 15 16 21 22 21 22 22 10 18 18 11 17 17 16 23 23 15 24 24 14 18 18 17 25 25 6 9 9 27 28 29 28 29 29 118.7183 123.9425 118.4231 117.6343 123.8109 118.0734 118.0692 121.9931 117.3321 120.2384 108.347 118.7712 132.8639 121.8379 108.997 129.1618 103.0441 111.8382 111.5684 113.1657 112.9614 104.5121 121.3219 117.9557 120.7216 116.5128 125.8734 117.6001 108.721 123.9066 127.3724 110.8902 122.9166 126.1931 122.7652 116.0071 121.1372 119.8963 120.3715 119.7278 122.6513 107.1099 130.102 110.7587 110.9063 108.3565 109.3065 108.9383 108.5187 -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|-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 = 0.0|-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 = 0.0 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 19 19 14 14 2 2 3 3 4 4 5 5 20 20 26 26 19 19 19 26 26 26 12 12 13 13 11 11 11 13 13 13 11 11 12 12 10 10 15 15 10 10 14 14 10 10 21 21 22 22 7 7 10 10 1 1 11 11 11 11 23 23 8 8 14 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 14 14 19 19 13 13 13 13 17 17 17 17 19 19 19 19 20 20 20 20 20 20 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 18 18 18 18 17 17 17 17 16 16 16 16 18 18 18 11 17 6 9 10 18 10 18 14 18 14 18 1 6 1 6 27 28 29 27 28 29 14 15 14 15 16 21 22 16 21 22 7 18 7 18 1 17 1 17 16 23 16 23 15 24 15 24 15 24 17 25 17 25 8 18 8 18 12 24 12 24 13 25 13 132.0081 -49.3796 -20.6403 163.218 179.9113 0.2461 0.0051 -179.6602 165.266 -18.1607 -17.1179 159.4554 178.7161 2.9638 -8.8536 175.3942 -126.4284 112.019 -6.9918 61.3566 -60.1961 -179.2069 179.4864 0.0882 0.8324 -178.5658 0.0763 121.9382 -121.4019 178.4666 -59.6716 56.9883 179.183 -1.1609 0.9262 -179.4177 179.4665 0.7353 -1.2674 180.0014 -0.2382 179.8309 -179.5788 0.4902 -0.2293 179.9114 -121.1907 58.9501 120.2999 -59.5594 179.562 0.3207 -0.1054 -179.3467 -4.2306 179.3678 174.3682 -2.0335 0.2913 -179.8551 -179.7808 0.0728 -174.8849 4.3614 1.7487 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.13419999999985 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.323529 0.000000 6.313960 2.163876 0.000000 4.179263 4.766056 6.172542 0.000000 2.633339 6.190475 7.038001 2.159302 0.000000 2.302717 6.958563 7.245759 4.216251 2.832561 0.000000 5.663818 1.217677 1.220376 4.996579 6.026989 6.489973 0.000000 2.970416 5.006460 6.014448 1.215026 1.225722 3.248524 4.938269 0.000000 2.265886 8.304433 8.518917 5.034683 2.931464 2.373702 7.784062 3.937117 0.000000 3.658566 3.581057 2.762238 4.933633 4.991017 4.885398 2.505108 4.275550 5.905178 0.000000 2.348398 4.750930 4.179724 4.735276 4.191678 3.829193 3.804661 3.794801 4.591282 1.419123 0.000000 4.710882 4.362988 2.768409 6.433095 6.401967 5.987242 3.150057 5.758281 6.932188 1.500631 2.375033 0.000000 4.192486 2.301863 2.304122 4.097388 4.741175 5.132493 1.471387 3.759212 6.324316 1.405079 2.449216 2.643190 0.000000 1.355677 4.983215 4.999634 3.607560 2.799912 2.818679 4.311138 2.533122 3.524314 2.449053 1.400720 3.706817 2.839882 0.000000 2.983985 5.919780 4.891752 6.151630 5.334390 4.504722 4.837788 5.137514 4.986240 2.342000 1.470690 2.364580 3.675849 2.614712 0.000000 4.277873 5.749764 4.281472 6.974873 6.461013 5.680853 4.561755 6.087004 6.332856 2.357131 2.299246 1.514580 3.747902 3.669871 1.351813 0.000000 2.457834 4.132757 4.744640 2.301031 2.307162 3.250167 3.781342 1.466665 4.198223 2.811373 2.434406 4.293395 2.441924 1.426680 3.860154 4.688725 0.000000 3.717653 2.727952 3.568166 2.695410 3.555950 4.428518 2.483491 2.458097 5.592430 2.422791 2.807168 3.873634 1.402219 2.453272 4.256447 4.707397 1.405178 0.000000 1.461749 7.125396 7.343227 4.220762 2.406931 1.198993 6.599934 3.088757 1.381174 4.798482 3.567809 5.896056 5.157929 2.453591 4.171210 5.463381 3.111668 4.455056 0.000000 3.652314 9.314950 9.728637 5.531341 3.499539 2.961030 8.914070 4.624752 1.483586 7.207054 5.949491 8.295874 7.488055 4.795569 6.402741 7.740490 5.220042 6.605101 2.443846 0.000000 5.441486 4.370849 2.590855 6.907401 7.004308 6.919122 3.193483 6.314215 7.686891 2.179692 3.159447 1.112207 3.022145 4.423985 3.147573 2.201424 4.882089 4.313901 6.726223 9.084849 0.000000 5.455689 4.356862 2.573254 6.916795 7.053461 6.391655 3.178580 6.334817 7.624844 2.178090 3.155763 1.112947 3.013183 4.413925 3.143798 2.200322 4.880949 4.306997 6.490927 8.921295 1.755911 0.000000 2.827917 6.910017 5.966250 6.570740 5.411183 4.345277 5.866050 5.456050 4.473258 3.361065 2.236811 3.419252 4.628941 2.966806 1.077671 2.195902 4.360344 5.016472 3.882866 5.882555 4.154038 4.148891 0.000000 5.169963 6.622434 4.946920 8.048581 7.470434 6.540498 5.411427 7.145549 7.098731 3.383976 3.351449 2.261959 4.746281 4.693969 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AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428433 0.000000 6.426790 2.280655 0.000000 4.305303 4.756356 6.264493 0.000000 2.780531 6.219258 7.139387 2.276205 0.000000 2.386031 6.861699 7.276860 3.932120 2.985810 0.000000 5.718601 1.289328 1.294361 5.007286 6.049686 6.412072 0.000000 3.052545 4.999204 6.077557 1.286974 1.293253 3.100257 4.921612 0.000000 2.278622 8.386798 8.618588 5.156483 3.192634 2.361612 7.824134 4.056417 0.000000 3.716151 3.667946 2.813050 5.013461 5.072522 4.934814 2.518828 4.308348 5.954252 0.000000 2.387521 4.820233 4.236159 4.808677 4.275795 3.920730 3.810716 3.819659 4.628669 1.425184 0.000000 4.752259 4.498001 2.838175 6.526759 6.488569 6.083721 3.213130 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8.374259 2.720650 2.720685 2.678098 0.000000 4.675844 2.414973 3.964963 2.376131 3.884728 4.901019 2.679385 2.630104 6.340370 3.440272 3.908941 4.842034 2.176107 3.458962 5.360616 5.783962 2.169135 1.092838 5.169093 7.362590 5.182085 5.164741 6.137537 6.857501 0.000000 2.322292 8.597565 8.722771 5.543104 3.399282 3.219525 7.979402 4.360250 1.020626 6.006226 4.642310 6.938631 6.506109 3.670624 4.859425 6.226095 4.487796 5.870721 2.040518 2.169252 7.618856 7.705595 4.264325 6.910189 6.608657 0.000000 4.310602 10.377592 10.578507 6.931199 5.061568 3.760835 9.818200 5.979233 2.126863 7.898965 6.550560 8.782676 8.368534 5.598750 6.654217 7.988110 6.300522 7.668805 3.234774 1.104298 9.627118 9.352681 5.947137 8.571540 8.315940 2.569764 0.000000 4.285443 9.871594 10.425896 5.864015 3.979035 3.643355 9.501759 5.059188 2.129099 7.892247 6.641905 9.006503 8.090415 5.428425 7.092341 8.453972 5.767280 7.146693 3.155267 1.104824 9.770294 9.636649 6.576332 9.197440 7.612000 2.566008 1.801905 0.000000 3.967016 9.290097 9.752128 5.642114 4.166569 2.516303 8.880178 4.886936 2.093963 7.278692 6.084660 8.338985 7.504439 4.978295 6.516862 7.814828 5.363942 6.657877 2.540724 1.100853 9.235704 8.797022 6.061934 8.548960 7.165636 3.022282 1.794559 1.790282 0.000000 0.5790478 0.2340725 0.1752288 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= 210 210 210 210 210 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 8357 LenP2D= 27389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.79D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 210 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1038.14748180918 -1037.67585374488 0.471628064298 -1038.34391431011 -0.668060565232 -1038.53470185915 -0.190787549036 -1038.67265620313 -0.137954343983 -1038.70262728327 -0.029971080141 -1038.71392563517 -0.011298351899 -1038.72239821595 -0.008472580785 -1038.72309884409 -0.000700628138 -1038.72312838018 -0.000029536091 -1038.72314069725 -0.000012317066 -1038.72314299752 -0.000002300274 -1038.72314711153 -0.000004114003 -1038.72314674153 0.000000370001 -1038.72314719853 -0.000000457000 -1038.72314735024 -0.000000151718 -1038.72314745725 -0.000000107002 -1038.72314746242 -0.000000005176 -1038.72314746274 -0.000000000317 -1038.72314746291 -0.000000000173 -1038.72314746292 -0.000000000009 -1038.72314746294 -0.000000000021 -1038.72314746 22 1.035666411489e+03 -5.571558182382e+03 1.927220647900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23716040e+00 -1.85023681e+00 -1.03586627e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.013808403 -0.015173195 -0.015485117 0.016777279 0.096845446 0.012839675 0.069309022 -0.069340257 -0.006022908 0.031032868 0.093780126 0.015509220 -0.088485899 -0.020399048 -0.017549316 0.002666432 0.015901129 0.065529396 -0.070318255 -0.017635238 -0.005043345 0.047506811 -0.051990302 0.000550287 -0.004143492 0.018268575 0.015400987 0.005552318 0.002090277 0.000136909 0.014774294 -0.002811481 0.001390168 0.006452247 -0.005914101 -0.000140347 -0.018371112 -0.007972540 -0.001342622 0.001753129 0.007431029 -0.002236348 -0.015742192 0.011852250 0.000905231 0.016545687 0.001859296 0.000526763 0.015804993 -0.012973335 0.002729049 0.004632087 0.018640304 0.002407666 -0.013835809 -0.025758917 -0.065457598 -0.005394133 -0.008057905 0.001528259 -0.001935611 -0.000315750 0.002255923 -0.002162004 0.000288273 -0.002739230 -0.006569712 -0.007007658 -0.001002660 0.000197378 -0.012184161 -0.001404250 -0.002409430 -0.007853783 -0.001305577 0.005405703 -0.002294099 0.002866580 -0.000137727 0.000985051 0.000651305 0.001817480 0.000763606 -0.001295706 0.003086051 -0.001023593 -0.004202394 0.096845446 0.026693400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1038.75945050740 -1038.75951121484 -0.000060707437 -1038.75950734150 0.000003873339 -1038.75951164446 -0.000004302956 -1038.75951190622 -0.000000261757 -1038.75951209580 -0.000000189586 -1038.75951210494 -0.000000009138 -1038.75951210763 -0.000000002691 -1038.75951210779 -0.000000000160 -1038.75951210784 -0.000000000051 -1038.75951210781 0.000000000031 -1038.75951211 11 1.034331899948e+03 -5.523017354084e+03 1.904002192063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 402653184 MDV= 117565133 LenX= 117565133 LenY= 117517168 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= 23871 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 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 -18.839093 -18.812875 -18.812445 -18.811450 -18.811216 -18.774909 -14.226171 -14.223876 -14.060209 -10.074405 -10.025634 -10.000910 -9.996473 -9.970264 -9.961320 -9.959387 -9.950595 -9.940465 -9.938764 -9.935924 -1.124018 -1.121456 -1.040663 -0.969985 -0.967101 -0.965751 -0.884914 -0.855778 -0.807414 -0.776218 -0.727176 -0.689297 -0.679742 -0.665063 -0.636614 -0.585109 -0.576154 -0.557535 -0.534934 -0.523618 -0.511653 -0.498682 -0.484982 -0.481129 -0.474234 -0.454417 -0.452605 -0.444108 -0.439329 -0.431730 -0.426248 -0.418716 -0.401133 -0.392039 -0.388257 -0.374343 -0.371178 -0.369362 -0.356188 -0.349910 -0.313347 -0.299806 -0.279744 -0.279064 -0.272811 -0.269188 -0.263291 -0.261826 -0.250166 -0.249197 -0.246211 -0.232426 -0.149922 -0.149451 -0.093087 -0.060708 -0.028310 -0.022156 0.016069 0.038021 0.047626 0.059789 0.076255 0.086636 0.091106 0.097640 0.106080 0.114528 0.127089 0.128905 0.137536 0.140583 0.143672 0.154189 0.155963 0.158569 0.168926 0.179258 0.182360 0.200585 0.206358 0.220230 0.226135 0.231108 0.232287 0.243623 0.250763 0.267990 0.270865 0.274044 0.285684 0.290329 0.294975 0.299483 0.316214 0.320752 0.329498 0.332483 0.344837 0.349493 0.357062 0.361119 0.370406 0.376564 0.383115 0.392260 0.402249 0.412778 0.423524 0.432931 0.441597 0.472234 0.476117 0.491814 0.501557 0.508459 0.513318 0.526607 0.539750 0.541971 0.551793 0.561168 0.565858 0.579305 0.583919 0.601984 0.613560 0.618893 0.638514 0.643122 0.656754 0.667675 0.670505 0.700848 0.727063 0.731878 0.736744 0.745000 0.764308 0.785891 0.813743 0.824762 0.829946 0.842263 0.867372 0.874978 0.890928 0.905803 0.923873 0.937723 0.948190 0.964551 0.991256 0.996973 1.011694 1.034596 1.054572 1.063011 1.078937 1.089415 1.100058 1.116405 1.121589 1.144434 1.170128 1.245259 1.262925 1.326771 1.364487 1.372131 1.402787 1.420485 1.567832 1.578903 1.675411 1.712207 1.753067 1.805088 22.224425 22.365037 22.453694 22.523052 22.540983 22.558525 22.593039 22.661062 22.669646 22.706830 22.771318 31.320222 31.346990 31.446370 41.441938 41.443358 41.513126 41.520509 41.546422 41.571742 29.115085 29.116463 29.116452 29.116531 29.116682 29.116911 22.046915 22.046772 22.045933 15.959121 15.955368 15.953668 15.952851 15.952856 15.952517 15.951783 15.958033 15.955690 15.955940 15.954852 2.493305 2.494655 2.450599 2.737225 2.822863 2.816348 2.057789 1.604628 1.617249 1.949806 1.770786 1.792129 1.647102 1.998503 1.879925 1.767115 1.802432 1.726861 1.995012 1.797704 1.597588 2.117652 1.708398 1.790870 2.005608 2.020419 2.028628 2.246126 1.651783 1.434448 1.219113 1.817922 1.624427 1.619135 1.640901 1.472373 1.373464 1.448002 1.403072 1.658471 1.756536 1.536554 2.430655 2.467458 2.110721 2.300099 2.117834 2.415589 2.475672 2.592547 2.056731 1.464694 2.454815 2.544362 1.579589 2.111211 2.384679 1.661804 2.719993 2.577435 1.907015 2.856729 1.950369 1.779575 1.484669 1.506590 1.227372 2.254029 1.433672 1.442406 2.346457 1.986846 1.761970 1.566290 2.140306 1.181050 2.655955 1.661557 1.970584 2.032197 1.953635 1.515923 1.918362 1.794703 1.781137 1.615889 1.692321 1.965366 1.427063 1.764485 1.666808 1.706267 1.963152 1.465772 2.451965 1.876029 1.698728 2.636469 1.886176 1.771921 1.564315 2.347206 1.741992 1.778073 1.956264 1.934567 1.918779 2.054305 2.426428 1.906242 1.859749 2.547574 2.716502 2.339669 2.245876 2.414653 2.549164 2.308861 2.086201 2.316502 2.525587 2.320139 2.614934 2.547389 2.359922 2.651352 2.997902 2.087659 2.312271 2.468587 2.590606 2.244603 2.532268 2.540231 2.271005 2.300049 2.337029 2.370864 2.519512 2.487976 2.607772 2.559922 2.976523 2.598521 2.791860 2.768435 2.841441 2.857157 2.860472 2.585289 2.644493 2.774812 2.867382 2.682917 3.005170 2.733892 2.649857 2.659911 2.625886 2.820869 2.791888 2.834159 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0.000102891 0.000000645 0.000012059 0.000019289 0.000110180 0.000087909 0.000014320 -0.000380052 -0.000167258 -0.000155535 -0.000015432 0.000040755 0.000053501 0.000025217 0.000006217 0.000019686 -0.000026829 0.000029271 0.000002497 0.000009563 0.000012781 -0.000019434 -0.000095503 -0.000044200 -0.000005171 0.000112607 -0.000015112 0.000048524 0.000017260 -0.000018188 0.000001679 -0.000020725 -0.000000996 0.000013876 0.000058193 -0.000038834 -0.000022182 0.000020692 0.000011152 -0.000012610 0.000042531 -0.000029882 -0.000013830 0.000030689 -0.000018333 -0.000038953 -0.000000715 -0.000003360 -0.000003894 -0.000002067 -0.000001858 -0.000005596 -0.000007300 0.000005350 0.000000689 0.000007032 -0.000003266 0.000004792 -0.000007482 -0.000000440 -0.000002995 0.000006062 -0.000014779 0.000003851 -0.000010172 0.000002002 0.000012392 -0.000015291 0.000003979 0.000009249 0.000004480 0.000000072 -0.000000633 270.13419999999985 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000232696 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.13419999999985 0 1 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29073.inp" -scrdir="/scratch/" chk=000232696-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 000232696 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 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000360 0.000067 0.071320 0.016779 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.119617e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1545.9237577931 218 516 218 72 72 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 29 29 29 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 0 270.13419999999985 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.428433 0.000000 6.426790 2.280654 0.000000 4.305303 4.756356 6.264494 0.000000 2.780531 6.219258 7.139387 2.276205 0.000000 2.386030 6.861699 7.276859 3.932120 2.985810 0.000000 5.718602 1.289328 1.294361 5.007286 6.049686 6.412071 0.000000 3.052545 4.999205 6.077558 1.286974 1.293253 3.100257 4.921613 0.000000 2.278622 8.386797 8.618588 5.156482 3.192634 2.361611 7.824134 4.056416 0.000000 3.716151 3.667945 2.813050 5.013461 5.072522 4.934814 2.518827 4.308349 5.954252 0.000000 2.387521 4.820232 4.236159 4.808677 4.275795 3.920730 3.810716 3.819660 4.628669 1.425185 0.000000 4.752259 4.498001 2.838176 6.526759 6.488569 6.083720 3.213130 5.802376 6.960895 1.514722 2.384232 0.000000 4.239600 2.380184 2.374624 4.142728 4.784478 5.072078 1.479040 3.759044 6.362021 1.410140 2.440132 2.681214 0.000000 1.391708 5.050500 5.082452 3.684547 2.887403 2.846546 4.329480 2.557820 3.559350 2.482785 1.415743 3.740062 2.850983 0.000000 2.966999 6.016389 4.965839 6.216227 5.400473 4.652653 4.870594 5.151532 4.970882 2.356682 1.469472 2.380807 3.682409 2.606006 0.000000 4.290009 5.874557 4.354154 7.061413 6.543708 5.833041 4.616343 6.123034 6.334875 2.374012 2.309336 1.517810 3.774020 3.688223 1.371218 0.000000 2.513767 4.163902 4.811388 2.376999 2.382193 3.141688 3.775173 1.482562 4.260598 2.831196 2.435083 4.323097 2.438574 1.431078 3.851894 4.705098 0.000000 3.780883 2.755329 3.636388 2.735310 3.598284 4.308132 2.474961 2.452256 5.650334 2.450009 2.816125 3.921085 1.408693 2.473229 4.269134 4.742991 1.408602 0.000000 1.471986 7.149893 7.407259 4.231133 2.654505 1.244725 6.592947 3.129422 1.359397 4.825522 3.594252 5.921276 5.151545 2.464202 4.175001 5.483475 3.113125 4.452264 0.000000 3.692888 9.505778 9.878650 5.864317 4.036644 2.954042 9.033855 4.959938 1.467972 7.280459 5.991822 8.303943 7.602479 4.890031 6.325207 7.674376 5.415448 6.788137 2.473350 0.000000 5.488341 4.517107 2.655297 7.024110 7.043004 6.999951 3.266554 6.350411 7.741014 2.183718 3.162209 1.107389 3.062755 4.451433 3.161316 2.202836 4.910123 4.362388 6.756295 9.132347 0.000000 5.481740 4.490786 2.636047 6.973734 7.168834 6.471302 3.242738 6.374463 7.615388 2.180330 3.156097 1.107356 3.044593 4.440805 3.153779 2.200307 4.903010 4.346024 6.494767 8.880500 1.751318 0.000000 2.808592 7.020322 6.054329 6.657835 5.501626 4.558214 5.913932 5.494356 4.455825 3.396021 2.266141 3.441699 4.654282 2.977979 1.090244 2.209918 4.374769 5.049981 3.908868 5.766307 4.172984 4.164016 0.000000 5.162339 6.793469 5.062390 8.147629 7.550848 6.707418 5.512310 7.188982 7.068505 3.426885 3.370126 2.301974 4.805125 4.712853 2.200592 1.092391 5.786157 5.826779 6.322810 8.374259 2.720650 2.720686 2.678098 0.000000 4.675844 2.414973 3.964963 2.376131 3.884728 4.901019 2.679385 2.630104 6.340369 3.440272 3.908941 4.842034 2.176107 3.458962 5.360616 5.783962 2.169134 1.092837 5.169093 7.362590 5.182085 5.164741 6.137537 6.857501 0.000000 2.322292 8.597564 8.722771 5.543104 3.399282 3.219525 7.979402 4.360250 1.020627 6.006226 4.642310 6.938630 6.506109 3.670624 4.859424 6.226095 4.487797 5.870721 2.040519 2.169253 7.618856 7.705596 4.264325 6.910189 6.608657 0.000000 4.310602 10.377591 10.578507 6.931199 5.061568 3.760835 9.818200 5.979233 2.126863 7.898965 6.550560 8.782676 8.368533 5.598750 6.654217 7.988110 6.300522 7.668805 3.234774 1.104298 9.627118 9.352682 5.947138 8.571540 8.315940 2.569764 0.000000 4.285443 9.871593 10.425896 5.864015 3.979036 3.643355 9.501759 5.059188 2.129098 7.892247 6.641905 9.006503 8.090414 5.428425 7.092341 8.453972 5.767280 7.146693 3.155267 1.104824 9.770294 9.636649 6.576332 9.197440 7.612000 2.566008 1.801905 0.000000 3.967016 9.290097 9.752128 5.642114 4.166569 2.516303 8.880178 4.886936 2.093963 7.278692 6.084661 8.338985 7.504439 4.978295 6.516863 7.814828 5.363943 6.657878 2.540724 1.100853 9.235705 8.797023 6.061935 8.548960 7.165636 3.022283 1.794559 1.790282 0.000000 C11H9N3O6 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 0 270.13419999999985 AuxInfo=1/0/N:20,16,12,15,18,10,11,13,17,14,19,9,7,8,6,2,3,4,5,1/E:(16,17)(18,19)/CRV:2.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1,19.1/rA:29OO1O1O1O1O1NNNC3C3CC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;s2s3;s4s5;;;s10;s10;s7s10;s1s11;s11;s12s15;s8s14;s13s17;s1s6s9;s9;s12;s12;s15;s16;s18;s9;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5790477 0.2340725 0.1752288 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= 9591 NPrTT= 50533 LenC2= 8357 LenP2D= 27389. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.79D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 211 211 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1038.13493239766 -1038.24841507049 -0.113482672836 -1036.57922880290 1.669186267592 -1036.20336035376 0.375868449138 -1036.20330710618 0.000053247586 -1034.20100584833 2.002301257852 -1035.77382565694 -1.572819808611 -1016.84817281910 18.925652837840 -1036.40429695617 -19.556124137071 -1038.51438606369 -2.110089107525 -1038.45959141997 0.054794643728 -1037.56567491314 0.893916506829 -1038.66373388643 -1.098058973290 -1038.75035569296 -0.086621806529 -1038.75841026896 -0.008054576002 -1038.75900542762 -0.000595158666 -1038.75939558299 -0.000390155371 -1038.75949719617 -0.000101613174 -1038.75950947774 -0.000012281567 -1038.75951070994 -0.000001232202 -1038.75951102412 -0.000000314186 -1038.75951105162 -0.000000027501 -1038.75951105535 -0.000000003721 -1038.75951105681 -0.000000001469 -1038.75951105740 -0.000000000586 -1038.75951105746 -0.000000000065 -1038.75951105749 -0.000000000027 -1038.75951105749 0.000000000006 -1038.75951106 28 1.034331853381e+03 -5.523017256088e+03 1.904002133856e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184711. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.17D-14 1.11D-09 XBig12= 8.21D+02 1.52D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.17D-14 1.11D-09 XBig12= 1.03D+03 8.62D+00. 87 vectors produced by pass 2 Test12= 1.17D-14 1.11D-09 XBig12= 2.47D+00 1.27D-01. 87 vectors produced by pass 3 Test12= 1.17D-14 1.11D-09 XBig12= 2.32D-03 4.11D-03. 78 vectors produced by pass 4 Test12= 1.17D-14 1.11D-09 XBig12= 6.58D-07 6.89D-05. 23 vectors produced by pass 5 Test12= 1.17D-14 1.11D-09 XBig12= 4.91D-11 6.91D-07. 3 vectors produced by pass 6 Test12= 1.17D-14 1.11D-09 XBig12= 1.85D-14 1.30D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 452 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.857 -6.883 197.373 -13.887 -7.513 83.837 532.257 -12.934 486.320 -66.617 -45.828 165.111 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2207.300S 2017-12-19T23:50:49.000+01:00 -18.83910 -18.81288 -18.81245 -18.81145 -18.81122 -18.77491 -14.22617 -14.22388 -14.06021 -10.07441 -10.02563 -10.00091 -9.99647 -9.97026 -9.96132 -9.95939 -9.95060 -9.94046 -9.93876 -9.93592 -1.12402 -1.12146 -1.04067 -0.96999 -0.96710 -0.96575 -0.88492 -0.85578 -0.80741 -0.77622 -0.72718 -0.68930 -0.67974 -0.66506 -0.63661 -0.58511 -0.57615 -0.55754 -0.53493 -0.52362 -0.51165 -0.49868 -0.48498 -0.48113 -0.47424 -0.45442 -0.45261 -0.44411 -0.43933 -0.43173 -0.42625 -0.41872 -0.40113 -0.39204 -0.38826 -0.37434 -0.37118 -0.36936 -0.35619 -0.34991 -0.31335 -0.29980 -0.27975 -0.27906 -0.27281 -0.26919 -0.26329 -0.26183 -0.25017 -0.24920 -0.24621 -0.23242 -0.14992 -0.14945 -0.09309 -0.06070 -0.02831 -0.02216 0.01606 0.03801 0.04762 0.05979 0.07625 0.08664 0.09110 0.09765 0.10609 0.11452 0.12708 0.12890 0.13754 0.14058 0.14367 0.15420 0.15597 0.15858 0.16893 0.17925 0.18235 0.20059 0.20636 0.22023 0.22614 0.23109 0.23233 0.24360 0.25076 0.26798 0.27087 0.27403 0.28572 0.29033 0.29498 0.29947 0.31621 0.32076 0.32950 0.33247 0.34481 0.34947 0.35707 0.36112 0.37037 0.37656 0.38310 0.39224 0.40223 0.41276 0.42352 0.43295 0.44160 0.47226 0.47613 0.49183 0.50154 0.50848 0.51331 0.52662 0.53976 0.54198 0.55182 0.56119 0.56587 0.57930 0.58392 0.60199 0.61357 0.61892 0.63855 0.64315 0.65675 0.66769 0.67051 0.70086 0.72707 0.73189 0.73677 0.74502 0.76432 0.78589 0.81376 0.82476 0.82995 0.84225 0.86738 0.87499 0.89094 0.90578 0.92386 0.93773 0.94820 0.96458 0.99127 0.99700 1.01171 1.03461 1.05458 1.06301 1.07893 1.08947 1.10010 1.11641 1.12159 1.14444 1.17013 1.24527 1.26292 1.32677 1.36449 1.37215 1.40276 1.42046 1.56782 1.57888 1.67538 1.71221 1.75306 1.80509 22.22443 22.36503 22.45370 22.52306 22.54099 22.55853 22.59304 22.66107 22.66965 22.70683 22.77132 31.32022 31.34699 31.44637 41.44194 41.44335 41.51312 41.52051 41.54642 41.57174 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 O O O O O O N N N C C C C C C C C C C C H H H H H H H H H -0.301541 -0.187806 -0.200555 -0.179209 -0.199631 -0.225273 0.010136 0.018915 -0.348918 0.124344 0.303014 -0.526479 0.288380 0.055232 -0.377775 -0.212485 0.400128 -0.630668 0.286204 -0.599107 0.275636 0.278821 0.273616 0.248322 0.332853 0.341427 0.234042 0.245718 0.272659 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 20 O O O O O O N N N C C C C C C C C C C C -0.301541 -0.187806 -0.200555 -0.179209 -0.199631 -0.225273 0.010136 0.018915 -0.007492 0.124344 0.303014 0.027978 0.288380 0.055232 -0.104158 0.035837 0.400128 -0.297815 0.286204 0.153313 0.00000 1.42737050e+00 2.73312993e+00 -7.81015415e-01 2.56857251e+02 -6.88266396e+00 1.97372607e+02 -1.38873042e+01 -7.51294483e+00 8.38367697e+01 -6.7715 -2.4775 0.0004 0.0006 0.0006 5.7806 35.8287 45.4856 49.2379 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.8253 45.4820 49.2367 55.2339 71.3826 83.0075 123.3869 137.9234 160.2640 169.2169 177.7039 205.5712 232.1451 243.8406 279.1931 318.1724 328.1743 345.4855 381.7884 408.8517 414.2002 452.5980 519.7092 539.3221 583.9828 595.4091 628.5438 652.2936 664.4590 683.5389 692.2484 718.6879 719.1035 732.9830 745.5245 793.7190 812.6905 828.4698 858.9841 921.1704 952.2676 957.6991 959.7780 974.5568 1010.4128 1035.7680 1107.3538 1108.3959 1125.4991 1149.8526 1163.1831 1170.7838 1197.2638 1204.7556 1226.9237 1233.8336 1268.6844 1330.1206 1351.8572 1369.5015 1388.5708 1412.9163 1434.5356 1434.9090 1447.7418 1462.1136 1480.4659 1514.1796 1558.7007 1584.8687 1611.0130 1753.6936 2992.1650 3002.8932 3039.4821 3076.1252 3122.9691 3185.4369 3188.8525 3217.5974 3572.9071 7.2201 5.2344 3.2135 11.0323 3.2369 1.6807 7.4015 6.9424 7.3034 4.6823 3.2079 5.6309 6.0611 5.3774 5.7579 9.0887 9.2207 6.2316 5.5738 3.7682 3.9130 7.7840 7.1066 4.4112 6.4770 1.1757 7.8839 9.4401 7.2640 6.1801 6.5788 3.4447 5.2202 2.5748 7.0150 4.4043 5.7792 5.2722 8.1334 2.1530 1.4643 2.1736 1.3507 4.4331 3.5636 4.5675 1.3205 1.1544 1.2908 1.7767 1.6072 2.7533 4.2697 10.2876 2.2907 5.6076 3.2630 2.3170 5.3541 8.1175 1.8220 2.6384 1.2352 3.9158 4.5378 1.4960 1.0490 1.4309 6.2167 8.6500 9.8398 10.2793 1.0350 1.0635 1.0954 1.1030 1.0995 1.0894 1.0913 1.1059 1.0774 0.0055 0.0064 0.0046 0.0198 0.0097 0.0068 0.0664 0.0778 0.1105 0.0790 0.0597 0.1402 0.1925 0.1884 0.2644 0.5421 0.5851 0.4382 0.4787 0.3711 0.3955 0.9395 1.1309 0.7560 1.3014 0.2456 1.8351 2.3665 1.8896 1.7013 1.8575 1.0483 1.5904 0.8150 2.2972 1.6348 2.2489 2.1320 3.5358 1.0764 0.7823 1.1746 0.7331 2.4807 2.1436 2.8870 0.9540 0.8356 0.9634 1.3840 1.2812 2.2236 3.6060 8.7976 2.0317 5.0297 3.0944 2.4152 5.7650 8.9701 2.0698 3.1033 1.4977 4.7503 5.6038 1.8842 1.3547 1.9329 8.8988 12.8013 15.0465 18.6261 5.4594 5.6503 5.9626 6.1493 6.3179 6.5129 6.5380 6.7457 8.1037 0.3071 1.3983 4.5943 0.2821 0.8374 1.6396 1.5410 7.1073 3.3535 0.3546 1.0030 1.1938 3.3135 5.5373 1.1865 16.0806 3.9045 7.6145 4.2128 5.0944 11.6260 4.0971 0.4989 3.6185 16.6009 104.6089 4.9600 11.1872 44.1767 8.3733 4.1495 34.2970 13.9031 39.5299 12.2787 14.0404 64.6989 91.7136 30.9274 5.6285 17.3642 12.2652 6.0928 7.7186 11.3493 467.2350 40.8321 2.2779 1.1513 132.9335 23.5568 179.6450 211.8581 323.4366 13.2939 92.1285 83.7943 58.7101 61.1538 28.0257 111.9749 35.5218 18.9482 145.6751 73.5689 51.3263 17.4758 171.5429 19.3064 33.1290 42.3052 288.7432 63.8169 0.9124 0.4758 25.3059 4.2278 0.6476 27.7439 7.9300 61.1735 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.02 0.05 0.10 -0.02 -0.02 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