Gaussian 09 GINC-KIMIK2024 CBGUSER 000257974 EM64L-G09RevD.01 22-Feb-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 324.1583999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18070.inp" -scrdir="/scratch/" chk=000257974.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 000257974 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 31 24 32 23 24 9 10 9 10 17 18 12 13 15 14 16 19 23 20 24 17 25 18 26 21 22 21 27 22 28 29 30 1.376 0.9991 1.376 0.9991 1.2085 1.2085 1.2178 1.2178 1.2182 1.2182 1.4912 1.4912 1.4843 1.4099 1.4017 1.4099 1.4017 1.4031 1.4891 1.4031 1.4891 1.3994 1.0975 1.3994 1.0975 1.3998 1.3998 1.3962 1.0974 1.3962 1.0974 1.0969 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 24 5 5 7 6 6 8 12 12 13 11 11 14 11 11 19 12 12 20 11 11 17 12 12 18 9 9 15 10 10 16 13 13 21 14 14 22 17 17 19 18 18 20 1 1 3 2 2 4 1 2 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 31 32 7 17 17 8 18 18 13 15 15 14 16 16 19 23 23 20 24 24 17 25 25 18 26 26 15 21 21 16 22 22 21 27 27 22 28 28 19 29 29 20 30 30 3 13 13 4 14 14 112.1924 112.1916 125.4798 117.2736 117.2464 125.4799 117.2737 117.2463 122.0242 118.4193 119.5533 122.0248 118.4185 119.5535 120.2807 120.2999 119.4075 120.2802 120.2988 119.4091 119.234 120.8489 119.9155 119.2342 120.8489 119.9154 118.9999 119.2649 121.7346 119.0 119.2651 121.7343 120.3898 119.5438 120.0662 120.3902 119.5436 120.066 118.807 120.2012 120.9913 118.8071 120.2013 120.9913 119.5257 110.6131 129.8607 119.5246 110.6142 129.8606 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 31 31 32 32 5 5 7 7 6 6 8 8 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 11 11 25 25 12 12 26 26 9 9 15 15 10 10 16 16 13 13 27 27 14 14 28 28 1 1 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 24 24 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 3 13 4 14 15 21 15 21 16 22 16 22 14 16 14 16 19 23 19 23 17 25 17 25 20 24 20 24 18 26 18 26 21 27 21 27 1 3 1 3 22 28 22 28 2 4 2 4 9 21 9 21 10 22 10 22 19 29 19 29 20 30 20 30 17 29 17 29 18 30 18 30 0.8054 -179.4338 0.809 -179.4326 -179.7961 -0.059 0.3331 -179.9298 -179.8018 -0.0649 0.3271 -179.936 -89.0908 91.5641 91.5656 -87.7795 -179.5831 1.6805 -0.2468 -178.9832 179.6507 -0.7978 0.2905 179.842 -179.5855 1.6766 -0.2476 -178.9855 179.6519 -0.7951 0.2901 179.8431 0.0645 -179.7829 178.8121 -1.0353 -169.3305 10.3984 11.9221 -168.3491 0.066 -179.7796 178.8151 -1.0305 -169.4261 10.3001 11.8251 -168.4487 179.5721 -0.1583 0.0164 -179.714 179.5728 -0.1573 0.0156 -179.7146 -179.7532 0.022 -0.0235 179.7517 -179.7532 0.0217 -0.0238 179.7511 0.0705 -179.7029 179.9171 0.1437 0.0695 -179.7036 179.9142 0.1412 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 192 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 10990 LenP2D= 35562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.35D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00485 0.00486 0.00606 0.00911 0.01603 0.01611 0.01639 0.01673 0.01719 0.01823 0.01989 0.01998 0.02009 0.02017 0.02078 0.02079 0.02081 0.02091 0.02093 0.02095 0.02099 0.02102 0.02118 0.02258 0.05831 0.05915 0.09602 0.09805 0.14496 0.15943 0.15991 0.15999 0.16000 0.16000 0.16000 0.16109 0.21386 0.22251 0.22374 0.22780 0.23495 0.24074 0.24590 0.24646 0.24848 0.24944 0.24997 0.25000 0.25000 0.25000 0.25000 0.25002 0.25005 0.25012 0.25316 0.31832 0.32778 0.33321 0.33552 0.33904 0.33951 0.33960 0.33967 0.34013 0.34032 0.34565 0.37409 0.41303 0.41377 0.41635 0.42547 0.44329 0.44664 0.45338 0.45581 0.45604 0.46001 0.46819 0.47659 0.47843 0.48663 0.49850 0.50679 0.65808 0.96169 0.96198 0.96381 0.99215 1.00673 RFO step: Lambda=-7.80766356D-09. 1 2 0.00031300 0.00000005 0.00000005 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.64727 1.87966 2.64727 1.87966 2.36899 2.36899 2.43684 2.43684 2.43740 2.43740 2.81505 2.81505 2.84550 2.70019 2.66859 2.70019 2.66859 2.68110 2.82113 2.68111 2.82113 2.66128 2.06573 2.66127 2.06573 2.66237 2.66237 2.65567 2.06376 2.65567 2.06376 2.06457 2.06457 1.90249 1.90249 2.17038 2.05503 2.05777 2.17038 2.05503 2.05777 2.16216 2.04820 2.07092 2.16216 2.04820 2.07091 2.09873 2.09942 2.08491 2.09873 2.09943 2.08490 2.09007 2.11258 2.08048 2.09007 2.11258 2.08047 2.07011 2.07706 2.13601 2.07011 2.07706 2.13601 2.11300 2.06883 2.10135 2.11300 2.06883 2.10135 2.05745 2.09335 2.13238 2.05745 2.09336 2.13238 2.12073 1.95688 2.20558 2.12073 1.95688 2.20558 0.00761 -3.13398 0.00762 -3.13398 -3.13897 0.00411 0.00237 -3.13773 -3.13897 0.00412 0.00237 -3.13773 -1.52512 1.68383 1.68380 -1.39044 -3.08936 0.06934 -0.01591 -3.14040 3.09968 -0.05403 0.02178 -3.13193 -3.08934 0.06937 -0.01592 -3.14039 3.09967 -0.05405 0.02179 -3.13193 0.00065 -3.13778 3.12528 -0.01315 -3.09835 0.04324 0.06021 -3.08139 0.00065 -3.13779 3.12527 -0.01317 -3.09812 0.04346 0.06045 -3.08115 3.13017 -0.01297 0.00047 3.14052 3.13016 -0.01298 0.00047 3.14052 3.13762 -0.00135 -0.00243 -3.14139 3.13762 -0.00134 -0.00243 -3.14139 0.00851 -3.13578 -3.13630 0.00260 0.00852 -3.13577 -3.13629 0.00261 0.00002 -0.00001 0.00002 -0.00001 -0.00001 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0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 0.00001 0.00002 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00003 -0.00006 0.00003 0.00004 0.00006 0.00005 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00029 -0.00022 -0.00022 -0.00015 0.00001 0.00011 -0.00006 0.00004 -0.00001 0.00001 0.00006 0.00007 0.00001 0.00010 -0.00005 0.00004 -0.00001 0.00001 0.00005 0.00007 0.00000 0.00001 -0.00009 -0.00008 0.00042 0.00044 0.00051 0.00054 0.00000 0.00001 -0.00009 -0.00008 0.00038 0.00038 0.00047 0.00047 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 -0.00004 0.00002 -0.00005 0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00005 -0.00001 0.00004 -0.00003 2.64731 1.87965 2.64732 1.87965 2.36897 2.36897 2.43684 2.43684 2.43741 2.43741 2.81498 2.81498 2.84549 2.70018 2.66857 2.70018 2.66857 2.68110 2.82111 2.68110 2.82111 2.66130 2.06573 2.66130 2.06573 2.66238 2.66238 2.65567 2.06376 2.65567 2.06376 2.06457 2.06457 1.90242 1.90242 2.17036 2.05505 2.05777 2.17036 2.05505 2.05778 2.16213 2.04823 2.07091 2.16213 2.04824 2.07091 2.09874 2.09940 2.08491 2.09874 2.09941 2.08491 2.09009 2.11259 2.08044 2.09009 2.11259 2.08044 2.07012 2.07709 2.13597 2.07012 2.07708 2.13597 2.11299 2.06883 2.10136 2.11299 2.06883 2.10136 2.05747 2.09334 2.13237 2.05747 2.09334 2.13237 2.12076 1.95682 2.20561 2.12076 1.95682 2.20561 0.00765 -3.13392 0.00767 -3.13393 -3.13897 0.00410 0.00237 -3.13775 -3.13897 0.00410 0.00237 -3.13775 -1.52541 1.68360 1.68358 -1.39060 -3.08934 0.06945 -0.01596 -3.14036 3.09967 -0.05402 0.02184 -3.13186 -3.08933 0.06947 -0.01597 -3.14036 3.09966 -0.05404 0.02185 -3.13185 0.00065 -3.13777 3.12519 -0.01323 -3.09794 0.04368 0.06072 -3.08085 0.00065 -3.13777 3.12518 -0.01325 -3.09774 0.04384 0.06092 -3.08068 3.13015 -0.01297 0.00044 3.14050 3.13014 -0.01298 0.00044 3.14050 3.13758 -0.00132 -0.00248 -3.14138 3.13758 -0.00132 -0.00248 -3.14138 0.00856 -3.13579 -3.13626 0.00257 0.00857 -3.13578 -3.13625 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.001164 0.000313 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.076015e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 5 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 23 31 24 32 23 24 9 10 9 10 17 18 12 13 15 14 16 19 23 20 24 17 25 18 26 21 22 21 27 22 28 29 30 1.4009 0.9947 1.4009 0.9947 1.2536 1.2536 1.2895 1.2895 1.2898 1.2898 1.4897 1.4897 1.5058 1.4289 1.4122 1.4289 1.4122 1.4188 1.4929 1.4188 1.4929 1.4083 1.0931 1.4083 1.0931 1.4089 1.4089 1.4053 1.0921 1.4053 1.0921 1.0925 1.0925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 24 5 5 7 6 6 8 12 12 13 11 11 14 11 11 19 12 12 20 11 11 17 12 12 18 9 9 15 10 10 16 13 13 21 14 14 22 17 17 19 18 18 20 1 1 3 2 2 4 1 2 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 23 23 23 24 24 24 31 32 7 17 17 8 18 18 13 15 15 14 16 16 19 23 23 20 24 24 17 25 25 18 26 26 15 21 21 16 22 22 21 27 27 22 28 28 19 29 29 20 30 30 3 13 13 4 14 14 109.0048 109.0048 124.3538 117.7447 117.9016 124.3537 117.7446 117.9017 123.8829 117.3532 118.6548 123.8828 117.3533 118.6547 120.2486 120.2879 119.4563 120.2486 120.2883 119.456 119.7519 121.042 119.2025 119.752 121.042 119.2023 118.6085 119.0069 122.3845 118.6086 119.0069 122.3845 121.0657 118.5354 120.3986 121.0659 118.5353 120.3986 117.8833 119.9404 122.1762 117.8832 119.9405 122.1761 121.5089 112.1208 126.3703 121.5088 112.1207 126.3705 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 31 31 32 32 5 5 7 7 6 6 8 8 13 13 15 15 12 12 15 15 12 12 13 13 11 11 16 16 11 11 14 14 11 11 23 23 11 11 19 19 12 12 24 24 12 12 20 20 11 11 25 25 12 12 26 26 9 9 15 15 10 10 16 16 13 13 27 27 14 14 28 1 1 2 2 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 23 23 24 24 17 17 17 17 18 18 18 18 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 23 23 23 23 20 20 20 20 24 24 24 24 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 3 13 4 14 15 21 15 21 16 22 16 22 14 16 14 16 19 23 19 23 17 25 17 25 20 24 20 24 18 26 18 26 21 27 21 27 1 3 1 3 22 28 22 28 2 4 2 4 9 21 9 21 10 22 10 22 19 29 19 29 20 30 20 30 17 29 17 29 18 30 18 0.436 -179.564 0.4368 -179.5635 -179.8496 0.2357 0.1357 -179.7789 -179.8495 0.2358 0.136 -179.7787 -87.3829 96.4761 96.4746 -79.6664 -177.007 3.973 -0.9115 -179.9315 177.5988 -3.0957 1.2479 -179.4465 -177.0059 3.9747 -0.9119 -179.9312 177.598 -3.0967 1.2485 -179.4462 0.0374 -179.7814 179.0655 -0.7533 -177.5226 2.4773 3.4497 -176.5504 0.0372 -179.782 179.0647 -0.7545 -177.5094 2.4903 3.4636 -176.5368 179.3453 -0.7431 0.0269 179.9384 179.3448 -0.7435 0.0268 179.9384 179.7723 -0.0771 -0.139 -179.9883 179.7722 -0.077 -0.1392 -179.9884 0.4875 -179.6667 -179.697 0.1488 0.488 -179.6664 -179.6961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.244449 0.000000 2.234412 4.601754 0.000000 4.603913 2.234402 3.626225 0.000000 6.802475 7.725604 7.371494 5.906614 0.000000 7.724576 6.802424 5.907713 7.371568 10.098495 0.000000 7.196386 6.691741 7.103488 5.357190 2.165450 8.695595 0.000000 6.690245 7.196456 5.358518 7.103442 8.695631 2.165451 7.516553 0.000000 6.370711 6.753436 6.604520 5.082731 1.217765 8.974047 1.218236 7.669504 0.000000 6.752281 6.370723 5.083895 6.604535 8.974067 1.217764 7.669494 1.218236 7.877381 0.000000 3.664689 4.294702 2.995226 2.808452 4.732552 6.036551 4.131672 5.044509 3.777094 4.969378 0.000000 4.294448 3.664827 2.808762 2.995085 6.036562 4.732550 5.044530 4.131668 4.969391 3.777092 1.484316 0.000000 2.356533 4.942003 2.446326 3.125540 4.950900 6.839509 4.948132 5.742136 4.271759 5.762540 1.409906 2.531897 0.000000 4.942223 2.356550 3.125235 2.446323 6.839534 4.950906 5.742209 4.948134 5.762583 4.271764 2.531905 1.409907 3.419132 0.000000 4.779152 4.835863 4.388228 3.335459 3.571980 6.742504 2.730978 5.643691 2.491020 5.665450 1.401748 2.479623 2.429468 3.381413 0.000000 4.835028 4.779260 3.336388 4.388134 6.742517 3.571979 5.643685 2.730977 5.665450 2.491021 2.479609 1.401745 3.381378 2.429468 3.296377 0.000000 4.919695 5.840476 5.132393 4.013601 2.317494 8.037940 2.317549 6.755764 1.491172 6.916418 2.416434 3.765177 2.780598 4.644711 1.399382 4.554199 0.000000 5.839669 4.919710 4.014472 5.132405 8.037965 2.317494 6.755784 2.317548 6.916435 1.491172 3.765168 2.416433 4.644675 2.780604 4.554211 1.399381 5.876264 0.000000 2.675980 5.937643 3.646022 3.855371 4.131635 8.126623 4.723312 6.845564 3.771021 7.003897 2.439605 3.812837 1.403136 4.683748 2.808821 4.626825 2.406732 5.955709 0.000000 5.937683 2.675831 3.855214 3.646142 8.126661 4.131637 6.845658 4.723309 7.003953 3.771021 3.812837 2.439598 4.683725 1.403133 4.626864 2.808813 5.955747 2.406731 6.009703 0.000000 4.068701 6.341935 4.855780 4.256265 2.736999 8.668717 3.574852 7.304041 2.494740 7.518987 2.820419 4.304391 2.429075 5.196083 2.445051 5.116927 1.399778 6.488377 1.396233 6.559854 0.000000 6.341520 4.068603 4.256654 4.855878 8.668753 2.737003 7.304105 3.574852 7.519028 2.494741 4.304386 2.820414 5.196050 2.429076 5.116955 2.445046 6.488398 1.399776 6.559832 1.396232 7.123543 0.000000 1.375951 5.052210 1.208485 3.554584 6.409355 6.627759 6.411739 5.734156 5.760577 5.659771 2.514687 2.948646 1.489078 3.577825 3.796302 3.602393 4.269467 4.604870 2.497597 4.597511 3.785039 5.044213 0.000000 5.053058 1.375954 3.553672 1.208485 6.627729 6.409366 5.734197 6.411733 5.659773 5.760581 2.948635 2.514673 3.577839 1.489076 3.602387 3.796291 4.604879 4.269471 4.597554 2.497612 5.044245 3.785051 3.822700 0.000000 5.775256 4.810821 5.101845 3.741750 3.899718 6.479589 2.415933 5.521654 2.692894 5.476454 2.178795 2.695565 3.431985 3.426841 1.097505 3.343302 2.166724 4.412279 3.906162 4.486272 3.433023 4.909287 4.690463 3.763775 0.000000 4.809634 5.775404 3.742979 5.101702 6.479581 3.899716 5.521589 2.415928 5.476416 2.692892 2.695545 2.178793 3.426806 3.431986 3.343274 1.097506 4.412235 2.166722 4.486216 3.906156 4.909231 3.433018 3.763809 4.690448 3.478279 0.000000 2.296041 6.640558 3.894771 4.534826 4.808290 8.845807 5.696738 7.545290 4.657707 7.737457 3.430586 4.695419 2.166041 5.500411 3.906219 5.454307 3.406418 6.739621 1.097439 6.786034 2.165454 7.334355 2.697338 5.342946 5.003590 5.278223 0.000000 6.640827 2.295714 4.534345 3.894968 8.845872 4.808294 7.545439 5.696739 7.737550 4.657709 4.695427 3.430584 5.500387 2.166041 5.454369 3.906216 6.739685 3.406419 6.786042 1.097444 7.334397 2.165455 5.342874 2.697365 5.278307 5.003588 7.522755 0.000000 4.710226 7.275941 5.800334 5.135068 2.431032 9.721856 3.910280 8.278120 2.703624 8.557706 3.917175 5.400991 3.429068 6.267984 3.434352 6.187079 2.169599 7.567176 2.174786 7.641532 1.096856 8.219823 4.670986 6.019012 4.329731 5.912981 2.510851 8.391041 0.000000 7.275493 4.710063 5.135456 5.800476 9.721901 2.431039 8.278196 3.910284 8.557756 2.703628 5.400987 3.917171 6.267949 3.429068 6.187110 3.434350 7.567201 2.169599 7.641507 2.174785 8.219823 1.096858 6.018973 4.671001 5.913044 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4.531040 3.913466 4.889571 3.444712 3.943916 4.715538 3.321173 0.000000 2.308865 6.743316 3.949017 4.587931 4.852142 9.023926 5.771805 7.619130 4.666205 7.830834 3.448139 4.750539 2.164706 5.601581 3.912710 5.528642 3.410547 6.843832 1.092097 6.918019 2.172742 7.474303 2.696235 5.453121 5.005463 5.343245 0.000000 6.743261 2.308864 4.588038 3.949001 9.023895 4.852140 7.619088 5.771804 7.830801 4.666204 4.750538 3.448139 5.601587 2.164706 5.528619 3.912708 6.843809 3.410546 6.918015 1.092097 7.474288 2.172741 5.453139 2.696226 5.343212 5.005461 7.652980 0.000000 4.769007 7.539345 5.860280 5.287371 2.436542 9.774773 3.979877 8.195716 2.700081 8.526008 3.956077 5.458804 3.460332 6.400136 3.449339 6.194023 2.171394 7.589840 2.191748 7.770171 1.092525 8.308621 4.705130 6.230211 4.329651 5.879789 2.539792 8.535358 0.000000 7.539391 4.769003 5.287342 5.860272 9.774761 2.436542 8.195691 3.979879 8.525993 2.700083 5.458806 3.956079 6.400149 3.460334 6.194012 3.449339 7.589833 2.171396 7.770181 2.191747 8.308622 1.092525 6.230224 4.705126 5.879767 4.329650 8.535376 2.539791 9.396177 0.000000 0.994675 6.355080 2.383434 4.991336 7.890525 8.255100 8.244881 7.353447 7.394727 7.310006 4.481132 4.915844 3.260131 5.373330 5.693666 5.511650 5.931564 6.386578 3.711892 6.286092 5.116749 6.756695 1.964523 5.379761 6.645988 5.604208 3.265121 6.868208 5.755157 7.624812 0.000000 6.355023 0.994676 4.991700 2.383433 8.254984 7.890518 7.353287 8.244879 7.309883 7.394723 4.915845 4.481134 5.373379 3.260130 5.511574 5.693664 6.386499 5.931560 6.286114 3.711889 6.756662 5.116744 5.379890 1.964524 5.604091 6.645988 6.868253 3.265113 7.624772 5.755149 6.587266 0.000000 0.2884236 0.1616294 0.1435541 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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 12880 NPrTT= 68424 LenC2= 10967 LenP2D= 35314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 245 246 246 246 246 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1247.27384874858 -1247.23047803902 0.043370709557 -1242.31687906419 4.913598974835 -1247.39208863587 -5.075209571686 -1247.85800903487 -0.465920398997 -1247.90012184874 -0.042112813871 -1247.92376264065 -0.023640791906 -1247.92600353549 -0.002240894848 -1247.92712694831 -0.001123412817 -1247.92766743767 -0.000540489363 -1247.92789149464 -0.000224056965 -1247.92810260158 -0.000211106942 -1247.92814453491 -0.000041933329 -1247.92814782270 -0.000003287794 -1247.92836056215 -0.000212739447 -1247.92836072389 -0.000000161739 -1247.92836050709 0.000000216796 -1247.92836098732 -0.000000480230 -1247.92836110032 -0.000000112992 -1247.92836110274 -0.000000002424 -1247.92836110350 -0.000000000761 -1247.92836110353 -0.000000000034 -1247.92836110354 -0.000000000005 -1247.92836110350 0.000000000035 -1247.92836110 24 1.244238470211e+03 -6.954485799916e+03 2.446519502302e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.77812362e-04 2.05746183e+00 5.83203353e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016667259 0.010783723 0.024395072 0.016685332 0.010825884 -0.024358467 0.064855383 0.011260874 -0.028056485 -0.064895570 0.011171861 0.027998830 -0.092120539 0.001905208 0.031014046 0.092120394 0.001913302 -0.031017345 0.036795503 -0.056647683 -0.069843973 -0.036790658 -0.056660228 0.069835549 0.046935807 0.046083183 0.032866032 -0.046939675 0.046086724 -0.032855882 0.000794502 -0.000884097 -0.003899449 -0.000800521 -0.000890878 0.003891808 0.005051849 0.003825156 0.003164183 -0.005051495 0.003824780 -0.003163619 0.001208925 -0.007472396 -0.006269181 -0.001211464 -0.007472999 0.006273153 0.004441846 0.004176707 0.002710514 -0.004436616 0.004177846 -0.002711339 -0.007677411 0.005007073 0.008534331 0.007680534 0.005014776 -0.008536167 -0.013576994 -0.000506107 0.003172698 0.013578166 -0.000508278 -0.003171898 -0.046222760 -0.011249910 0.016223471 0.046250911 -0.011187407 -0.016191380 -0.001434566 0.001475630 0.002085888 0.001434612 0.001476498 -0.002085128 0.002276187 -0.002256610 -0.002763835 -0.002278472 -0.002259834 0.002767450 0.002181986 -0.000886429 -0.001596214 -0.002182701 -0.000887296 0.001595933 -0.000843157 -0.004616785 -0.005548247 0.000837923 -0.004622285 0.005539654 0.092120539 0.026450484 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1247.96399319814 -1247.96401927833 -0.000026080193 -1247.96401921163 0.000000066705 -1247.96401938073 -0.000000169106 -1247.96401940596 -0.000000025228 -1247.96401945711 -0.000000051144 -1247.96401945793 -0.000000000824 -1247.96401945797 -0.000000000041 -1247.96401945795 0.000000000026 -1247.96401946 9 1.242604692167e+03 -6.895363954896e+03 2.418070372336e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795318. IVT= 218294 IEndB= 218294 NGot= 939524096 MDV= 398215947 LenX= 398215947 LenY= 398149970 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.836684 -18.836684 -18.816902 -18.816902 -18.816843 -18.816842 -18.794021 -18.794020 -14.227245 -14.227244 -10.068081 -10.068072 -9.998496 -9.998486 -9.976884 -9.976753 -9.973128 -9.973120 -9.957572 -9.957565 -9.956902 -9.956895 -9.954721 -9.954718 -1.126567 -1.126561 -1.044495 -1.043845 -0.971605 -0.971603 -0.963909 -0.962870 -0.851615 -0.836763 -0.781863 -0.767647 -0.750071 -0.712819 -0.688454 -0.687375 -0.628953 -0.606547 -0.598455 -0.590956 -0.574743 -0.538529 -0.522595 -0.511453 -0.496976 -0.495555 -0.484885 -0.484884 -0.473537 -0.472587 -0.449735 -0.446404 -0.444853 -0.442422 -0.438190 -0.428509 -0.428341 -0.421606 -0.420931 -0.403050 -0.396838 -0.371436 -0.367823 -0.367032 -0.366303 -0.359742 -0.342792 -0.305567 -0.302377 -0.287517 -0.286408 -0.284325 -0.282909 -0.277265 -0.277134 -0.272029 -0.271592 -0.254598 -0.254233 -0.254057 -0.252173 -0.160085 -0.159963 -0.110270 -0.104288 -0.084861 -0.084483 -0.027544 -0.021168 0.015542 0.015894 0.037900 0.043810 0.067630 0.067674 0.090543 0.097559 0.104512 0.109784 0.119416 0.124553 0.125247 0.129836 0.131550 0.139676 0.153238 0.159288 0.164438 0.172159 0.174950 0.179254 0.187537 0.201690 0.215423 0.227222 0.232915 0.234978 0.241416 0.244482 0.261341 0.261923 0.264615 0.273449 0.287533 0.289397 0.294730 0.302327 0.303334 0.315053 0.327287 0.329899 0.337058 0.339736 0.342692 0.348932 0.356236 0.361701 0.367315 0.372739 0.377138 0.386626 0.388456 0.392935 0.403166 0.420441 0.424281 0.442501 0.445699 0.448728 0.460904 0.462582 0.474756 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13235 0.85938 0.95237 0.89252 1.19934 1.12098 1.12756 0.42882 0.35540 0.36714 1.13235 0.85938 0.95237 0.89252 1.19934 1.12091 1.12761 0.42882 0.35533 0.36721 1.13254 0.85911 0.97603 0.86596 1.04544 1.16596 1.16018 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0.81389 0.75257 0.58992 0.89518 0.86859 0.86213 0.11290 0.20578 0.22426 1.17442 0.81391 0.77119 0.36887 0.88575 0.81545 0.86348 -0.13698 0.03348 0.00187 1.17442 0.81391 0.77119 0.36887 0.88574 0.81546 0.86347 -0.13697 0.03336 0.00199 1.17439 0.81395 0.75448 0.58790 0.89790 0.85510 0.85561 0.02735 0.14453 0.18043 1.17439 0.81395 0.75448 0.58790 0.89791 0.85518 0.85553 0.02734 0.14453 0.18045 1.17437 0.81400 0.75336 0.59735 0.95825 0.83476 0.82602 0.15579 0.12971 0.13216 1.17437 0.81400 0.75336 0.59735 0.95825 0.83480 0.82597 0.15579 0.12966 0.13222 1.17462 0.81374 0.80382 0.25816 0.85733 0.81368 0.77275 0.12725 0.15768 0.12696 1.17462 0.81374 0.80382 0.25817 0.85733 0.81371 0.77272 0.12727 0.15768 0.12695 0.50498 0.19093 0.50498 0.19093 0.50899 0.19892 0.50899 0.19892 0.50536 0.20047 0.50536 0.20047 0.46960 0.13513 0.46960 0.13513 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.435854 -0.435854 -0.234449 -0.234448 -0.193599 -0.193600 -0.193663 -0.193662 0.022331 0.022331 0.290820 0.290823 0.123203 0.123203 -0.499558 -0.499553 0.408558 0.408559 -0.291643 -0.291642 -0.375769 -0.375771 0.094005 0.094000 0.304090 0.304089 0.292082 0.292081 0.294177 0.294177 0.395268 0.395267 0.00000 -1.17424044e-04 2.39384359e+00 4.01919980e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0003 6.0845 0.0010 6.0845 -163.5001 -139.5916 -123.1045 0.0028 -16.5188 -0.0041 -21.4347 2.4738 18.9609 0.0028 -16.5188 -0.0041 -0.0157 86.8210 0.0440 -0.0022 107.5181 0.0215 0.0020 63.2628 -0.0019 20.9924 -6720.6201 -2378.9207 -1549.1755 -0.0131 -92.6369 -0.0447 -0.1598 166.5499 -0.0097 -1754.8949 -1249.4100 -509.3978 -0.1029 -44.3889 -0.0740 0 -1247.9640195 9.229E-9 1.196E-5 -15.9361857,1.8392259,14.0969598,0.0020938,-12.2813516,-0.0030745 C01 [X(C14H8N2O8)] -0.0001174 2.3938436 0.0004019 @ -0.000016661 0.000006636 0.000020969 0.000016838 0.000007205 -0.000020401 -0.000008871 -0.000002521 -0.000001394 0.000008895 -0.000002592 0.000001703 0.000001290 -0.000002490 0.000001446 -0.000001222 -0.000002442 -0.000001439 -0.000001160 -0.000003797 -0.000001022 0.000001093 -0.000003781 0.000001091 0.000009727 0.000020415 0.000019286 -0.000009826 0.000020328 -0.000019563 -0.000003387 -0.000005321 -0.000011125 0.000003484 -0.000005017 0.000010959 -0.000000926 0.000002797 0.000009044 0.000001526 0.000002886 -0.000008682 0.000015373 0.000016554 0.000012551 -0.000015628 0.000016525 -0.000012401 -0.000031064 -0.000032086 -0.000013704 0.000031404 -0.000032036 0.000013626 -0.000004309 0.000001726 0.000004131 0.000003933 0.000001618 -0.000004343 0.000011054 0.000011297 0.000003725 -0.000011062 0.000011099 -0.000003580 0.000034867 -0.000002726 -0.000018622 -0.000035415 -0.000003534 0.000017725 -0.000002684 -0.000002255 0.000001397 0.000002693 -0.000002311 -0.000001451 0.000002870 -0.000001721 0.000001165 -0.000002836 -0.000001616 -0.000001063 0.000000610 -0.000000655 0.000004795 -0.000000606 -0.000000659 -0.000004837 0.000002771 -0.000005791 -0.000006200 -0.000002767 -0.000005737 0.000006216 324.1583999999998 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257974 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H8N2O8)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 324.1583999999998 0 1 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18904.inp" -scrdir="/scratch/" chk=000257974-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 000257974 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 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000034 0.058069 0.025579 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.030843e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1986.7248748878 256 608 256 85 85 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.125795 0.000000 2.317247 4.487906 0.000000 4.487537 2.317248 3.558157 0.000000 6.898154 8.137358 7.449247 6.140337 0.000000 8.137492 6.898147 6.140205 7.449248 10.071212 0.000000 7.314440 7.072605 7.135320 5.541604 2.281149 8.519785 0.000000 7.072794 7.314435 5.541415 7.135334 8.519799 2.281149 7.220668 0.000000 6.426631 7.096528 6.608776 5.242247 1.289522 8.869588 1.289818 7.428807 0.000000 7.096671 6.426625 5.242095 6.608782 8.869591 1.289523 7.428797 1.289817 7.695674 0.000000 3.730856 4.409758 2.965817 2.795884 4.819536 6.127535 4.181250 5.064452 3.792828 4.982429 0.000000 4.409764 3.730855 2.795848 2.965834 6.127534 4.819536 5.064448 4.181253 4.982428 3.792829 1.505772 0.000000 2.401282 5.017798 2.453533 3.120454 5.023577 7.019183 5.015167 5.843332 4.286128 5.863447 1.428878 2.589986 0.000000 5.017742 2.401281 3.120527 2.453535 7.019166 5.023577 5.843311 5.015169 5.863430 4.286129 2.589984 1.428878 3.505612 0.000000 4.842352 5.084961 4.372626 3.417021 3.646144 6.729298 2.769234 5.525631 2.492261 5.569130 1.412156 2.493106 2.443578 3.467785 0.000000 5.085056 4.842347 3.416900 4.372640 6.729302 3.646143 5.525625 2.769237 5.569131 2.492260 2.493107 1.412157 3.467799 2.443578 3.231321 0.000000 4.976224 6.124163 5.141965 4.144395 2.381276 8.024526 2.383474 6.616898 1.489658 6.819862 2.439516 3.795676 2.796508 4.753309 1.408286 4.506058 0.000000 6.124257 4.976218 4.144290 5.141970 8.024523 2.381276 6.616882 2.383476 6.819857 1.489659 3.795677 2.439517 4.753323 2.796508 4.506052 1.408285 5.840337 0.000000 2.719874 6.086406 3.693606 3.926061 4.178685 8.276306 4.793854 6.889173 3.775218 7.069375 2.469232 3.876000 1.418778 4.797874 2.820867 4.689557 2.410751 6.043284 0.000000 6.086381 2.719873 3.926116 3.693601 8.276286 4.178682 6.889144 4.793854 7.069354 3.775217 3.876001 2.469233 4.797882 1.418781 4.689542 2.820865 6.043270 2.410749 6.142367 0.000000 4.123926 6.588791 4.902545 4.390038 2.774644 8.741812 3.651699 7.251258 2.497876 7.507176 2.863919 4.367347 2.458778 5.328090 2.468503 5.134739 1.408864 6.523875 1.405322 6.689127 0.000000 6.588830 4.123923 4.390010 4.902544 8.741801 2.774642 7.251235 3.651700 7.507163 2.497876 4.367349 2.863922 5.328103 2.458780 5.134729 2.468503 6.523869 1.408864 6.689136 1.405321 7.220032 0.000000 1.400874 5.007880 1.253613 3.487863 6.482545 6.929143 6.481280 5.979100 5.778833 5.887164 2.534177 3.022800 1.492877 3.650944 3.816552 3.770479 4.289187 4.809077 2.514910 4.735484 3.814617 5.244633 0.000000 5.007731 1.400875 3.488024 1.253614 6.929136 6.482543 5.979095 6.481285 5.887158 5.778833 3.022809 2.534182 3.650941 1.492877 3.770478 3.816556 4.809071 4.289187 4.735471 2.514907 5.244621 3.814615 3.816553 0.000000 5.841751 5.109909 5.080599 3.830288 3.958408 6.402936 2.412232 5.341862 2.678349 5.319095 2.186590 2.698335 3.446615 3.508546 1.093135 3.235924 2.163423 4.314861 3.913467 4.531015 3.444712 4.889550 4.715532 3.943918 0.000000 5.110057 5.841747 3.830117 5.080621 6.402953 3.958406 5.341869 2.412231 5.319109 2.678346 2.698339 2.186591 3.508563 3.446616 3.235934 1.093136 4.314879 2.163421 4.531040 3.913466 4.889570 3.444712 3.943916 4.715538 3.321173 0.000000 2.308865 6.743316 3.949016 4.587930 4.852142 9.023927 5.771805 7.619131 4.666205 7.830835 3.448139 4.750540 2.164706 5.601581 3.912711 5.528643 3.410548 6.843832 1.092098 6.918019 2.172743 7.474304 2.696235 5.453121 5.005463 5.343246 0.000000 6.743261 2.308864 4.588038 3.949002 9.023894 4.852139 7.619088 5.771804 7.830802 4.666204 4.750538 3.448139 5.601587 2.164706 5.528620 3.912708 6.843809 3.410545 6.918015 1.092097 7.474288 2.172741 5.453140 2.696227 5.343212 5.005461 7.652980 0.000000 4.769007 7.539345 5.860279 5.287371 2.436542 9.774773 3.979877 8.195716 2.700080 8.526008 3.956076 5.458804 3.460332 6.400136 3.449339 6.194023 2.171394 7.589840 2.191748 7.770171 1.092525 8.308621 4.705130 6.230211 4.329650 5.879789 2.539792 8.535358 0.000000 7.539391 4.769003 5.287342 5.860273 9.774760 2.436541 8.195690 3.979879 8.525994 2.700083 5.458806 3.956079 6.400149 3.460334 6.194013 3.449339 7.589833 2.171395 7.770181 2.191747 8.308621 1.092525 6.230224 4.705126 5.879767 4.329650 8.535376 2.539791 9.396176 0.000000 0.994676 6.355080 2.383434 4.991335 7.890526 8.255101 8.244881 7.353447 7.394727 7.310006 4.481132 4.915844 3.260131 5.373330 5.693666 5.511650 5.931564 6.386578 3.711892 6.286092 5.116749 6.756695 1.964524 5.379760 6.645987 5.604208 3.265121 6.868208 5.755157 7.624812 0.000000 6.355023 0.994677 4.991701 2.383433 8.254984 7.890519 7.353286 8.244880 7.309884 7.394723 4.915845 4.481134 5.373379 3.260131 5.511574 5.693664 6.386499 5.931560 6.286114 3.711889 6.756662 5.116745 5.379891 1.964524 5.604092 6.645988 6.868253 3.265114 7.624772 5.755150 6.587266 0.000000 C14H8N2O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1583999999998 AuxInfo=1/0/N:21,22,19,20,15,16,17,18,13,14,11,12,23,24,9,10,1,3,2,4,5,7,6,8/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22,23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,20.1,21.1,22.1,23.1,24.1/rA:32OOO1O1O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;;;s5s7;s6s8;;s11;s11;s12;s11;s12;s9s15;s10s16;s13;s14;s17s19;s18s20;s1s3s13;s2s4s14;s15;s16;s19;s20;s21;s22;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2884236 0.1616294 0.1435541 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= 12880 NPrTT= 68424 LenC2= 10967 LenP2D= 35314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.75D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 246 246 246 246 246 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1247.26437694725 -1247.22950929464 0.034867652600 -1242.25422238824 4.975286906401 -1247.37255182437 -5.118329436131 -1247.87249063265 -0.499938808277 -1247.91779478101 -0.045304148357 -1247.96047301434 -0.042678233329 -1247.96259841545 -0.002125401109 -1247.96267458337 -0.000076167923 -1247.96349089323 -0.000816309859 -1247.96359411638 -0.000103223155 -1247.96376196035 -0.000167843968 -1247.96386121725 -0.000099256894 -1247.96387436920 -0.000013151957 -1247.96401715858 -0.000142789375 -1247.96399698256 0.000020176014 -1247.96401698306 -0.000020000491 -1247.96401805041 -0.000001067353 -1247.96401818401 -0.000000133603 -1247.96401819142 -0.000000007412 -1247.96401819246 -0.000000001037 -1247.96401819250 -0.000000000040 -1247.96401819256 -0.000000000059 -1247.96401819255 0.000000000008 -1247.96401819 24 1.242604619614e+03 -6.895363517413e+03 2.418070004719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=549795734. IVT= 218710 IEndB= 218710 NGot= 939524096 MDV= 398215531 LenX= 398215531 LenY= 398149554 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= 32896 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=549586794. 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.47D-14 1.01D-09 XBig12= 8.27D+02 1.37D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.47D-14 1.01D-09 XBig12= 1.02D+03 5.63D+00. 96 vectors produced by pass 2 Test12= 1.47D-14 1.01D-09 XBig12= 2.00D+00 1.54D-01. 96 vectors produced by pass 3 Test12= 1.47D-14 1.01D-09 XBig12= 2.69D-03 4.94D-03. 94 vectors produced by pass 4 Test12= 1.47D-14 1.01D-09 XBig12= 1.19D-06 8.94D-05. 29 vectors produced by pass 5 Test12= 1.47D-14 1.01D-09 XBig12= 1.65D-10 1.06D-06. 3 vectors produced by pass 6 Test12= 1.47D-14 1.01D-09 XBig12= 3.30D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 510 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.303 0.001 189.287 -10.173 0.000 162.194 627.110 0.007 382.665 -88.026 -0.003 350.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3255S 2018-02-22T15:01:23.000+01:00 -18.83669 -18.83669 -18.81691 -18.81691 -18.81684 -18.81684 -18.79403 -18.79403 -14.22725 -14.22725 -10.06809 -10.06808 -9.99850 -9.99849 -9.97688 -9.97675 -9.97313 -9.97312 -9.95757 -9.95756 -9.95690 -9.95690 -9.95472 -9.95472 -1.12657 -1.12656 -1.04450 -1.04385 -0.97161 -0.97161 -0.96391 -0.96287 -0.85161 -0.83676 -0.78186 -0.76765 -0.75007 -0.71282 -0.68846 -0.68738 -0.62895 -0.60655 -0.59846 -0.59096 -0.57474 -0.53853 -0.52259 -0.51145 -0.49698 -0.49556 -0.48489 -0.48489 -0.47354 -0.47259 -0.44974 -0.44641 -0.44485 -0.44242 -0.43819 -0.42851 -0.42835 -0.42161 -0.42093 -0.40305 -0.39684 -0.37144 -0.36783 -0.36703 -0.36630 -0.35974 -0.34279 -0.30557 -0.30238 -0.28752 -0.28641 -0.28433 -0.28291 -0.27727 -0.27714 -0.27203 -0.27159 -0.25460 -0.25424 -0.25406 -0.25218 -0.16009 -0.15996 -0.11027 -0.10429 -0.08487 -0.08448 -0.02755 -0.02117 0.01554 0.01589 0.03790 0.04381 0.06763 0.06768 0.09054 0.09756 0.10451 0.10977 0.11941 0.12454 0.12524 0.12982 0.13153 0.13967 0.15323 0.15927 0.16441 0.17214 0.17494 0.17923 0.18752 0.20168 0.21541 0.22720 0.23289 0.23494 0.24138 0.24443 0.26132 0.26188 0.26457 0.27344 0.28748 0.28938 0.29473 0.30232 0.30332 0.31504 0.32730 0.32989 0.33704 0.33972 0.34269 0.34892 0.35623 0.36170 0.36732 0.37270 0.37709 0.38664 0.38845 0.39292 0.40318 0.42045 0.42429 0.44249 0.44570 0.44872 0.46089 0.46258 0.47475 0.48157 0.49347 0.49496 0.51775 0.52101 0.52570 0.52818 0.54398 0.54787 0.56568 0.57853 0.58313 0.58955 0.59154 0.59555 0.59780 0.60917 0.63028 0.63128 0.65507 0.66386 0.66544 0.67002 0.67558 0.67931 0.68403 0.68955 0.71536 0.72353 0.73282 0.75167 0.75401 0.77111 0.78234 0.79943 0.80813 0.82267 0.82440 0.82454 0.86432 0.87971 0.88173 0.90201 0.90681 0.91085 0.92612 0.96136 0.96218 0.97649 1.00024 1.00287 1.01353 1.03823 1.04520 1.08093 1.09305 1.10566 1.12857 1.20053 1.20308 1.24260 1.25877 1.30056 1.34045 1.36669 1.36914 1.43712 1.43737 1.52747 1.52973 1.59617 1.62188 1.71490 1.73635 1.73774 1.77052 22.19644 22.40058 22.45865 22.47111 22.53219 22.53527 22.55673 22.59720 22.63983 22.64099 22.68661 22.69124 22.74201 22.75462 31.32618 31.32831 41.43099 41.43177 41.43851 41.44708 41.52274 41.54053 41.54153 41.55008 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O O N N C C C C C C C C C C C C C C H H H H H H H H -0.435820 -0.435821 -0.234432 -0.234431 -0.193583 -0.193583 -0.193659 -0.193658 0.022326 0.022326 0.290993 0.290997 0.122835 0.122834 -0.499456 -0.499450 0.408529 0.408530 -0.291583 -0.291583 -0.375736 -0.375737 0.093987 0.093982 0.304075 0.304073 0.292069 0.292069 0.294184 0.294184 0.395269 0.395269 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 21 22 23 24 O O O O O O O O N N C C C C C C C C C C C C C C -0.040551 -0.040551 -0.234432 -0.234431 -0.193583 -0.193583 -0.193659 -0.193658 0.022326 0.022326 0.290993 0.290997 0.122835 0.122834 -0.195381 -0.195376 0.408529 0.408530 0.000486 0.000486 -0.081551 -0.081552 0.093987 0.093982 0.00000 5.90330644e-05 2.39370044e+00 7.30782456e-05 2.73303435e+02 1.31308315e-03 1.89287198e+02 -1.01732667e+01 -3.95159973e-04 1.62194460e+02 -10.1643 -6.5936 -0.0009 -0.0004 -0.0002 3.6334 12.8336 35.2737 40.5152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7131 35.2618 40.4892 46.1499 51.1590 62.2512 67.2472 82.9406 86.3593 122.5786 166.1973 186.2523 191.4371 248.0222 256.8735 262.2767 287.5075 289.4040 307.5380 314.7703 430.8820 432.4830 461.5137 468.0529 479.6764 502.7304 510.1546 524.0655 576.9953 577.9784 590.9968 594.8391 625.9424 633.9086 635.7373 680.9614 683.8910 698.3121 705.0295 713.3385 732.3092 740.2955 781.6845 785.5667 805.6179 876.0088 876.0142 888.3349 934.8930 943.8137 1002.3169 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