Gaussian 09 GINC-KIMIK2070 CBGUSER 000125542 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8729.inp" -scrdir="/scratch/" chk=000125542.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 16 17 5 12 9 10 12 9 10 15 26 27 8 9 18 19 10 20 21 12 13 14 16 22 17 23 16 17 24 25 1.3815 1.3699 1.2212 1.2212 1.2216 1.3587 1.3586 1.4103 1.0113 1.0113 1.5303 1.5048 1.094 1.0938 1.5049 1.0938 1.0938 1.4849 1.3796 1.3798 1.3948 1.0859 1.395 1.0858 1.395 1.3949 1.0871 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 1 1 9 15 15 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 11 11 16 11 11 17 6 6 16 13 13 15 14 14 15 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 113.3412 121.6008 121.6306 116.6775 120.0307 120.0427 119.9265 105.0748 111.3 111.2704 109.7942 109.8208 109.4971 105.0669 111.2651 111.3005 109.8145 109.8048 109.5049 128.6154 124.9011 106.4809 128.6149 124.8962 106.4864 118.8987 118.8907 122.2106 125.304 111.5036 123.1917 118.8973 121.7747 119.3275 118.8994 122.4457 118.6504 120.0058 120.0019 119.9922 120.0089 119.3098 120.6813 119.9915 119.3254 120.6829 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 6 6 17 17 6 6 16 16 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 5 5 12 12 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 16 17 16 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 25 89.9972 -93.5892 -0.3094 179.999 0.8676 -178.5756 -175.7151 4.8417 -0.86 178.5687 175.7217 -4.8496 179.9576 -0.0576 0.0643 -179.9509 -0.0117 -118.7925 118.776 -118.7911 122.4281 -0.0034 118.784 0.0032 -122.4283 177.9086 -2.6219 -62.3054 117.1641 58.1439 -122.3866 -177.9025 2.6418 -58.1517 122.3925 62.31 -117.1457 149.7073 -29.992 -30.2696 150.0312 -179.9606 -0.2011 0.0155 179.775 179.964 -0.8257 -0.0121 179.1982 -0.0186 179.9388 -179.7841 0.1734 0.0118 179.841 -179.2288 0.6005 -179.9964 0.0467 0.0188 -179.9381 179.9999 0.173 -0.0153 -179.8422 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 149 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6568 LenP2D= 21905. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 5.47D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00433 0.00548 0.00712 0.01463 0.01556 0.01559 0.01883 0.01916 0.01975 0.02014 0.02146 0.02156 0.02157 0.02186 0.02206 0.02254 0.02270 0.02338 0.03154 0.04079 0.04798 0.05392 0.05569 0.05738 0.08774 0.08786 0.09121 0.11420 0.15183 0.15996 0.16000 0.16000 0.16002 0.16017 0.21062 0.22080 0.22732 0.23061 0.23389 0.24411 0.24912 0.24995 0.25002 0.25039 0.25186 0.25569 0.29285 0.30171 0.30632 0.32159 0.33128 0.34371 0.34397 0.34440 0.34547 0.35155 0.35198 0.35296 0.35589 0.38453 0.42364 0.42759 0.43584 0.44890 0.45751 0.45766 0.46466 0.48473 0.48930 0.50212 0.50993 0.52144 0.93665 0.94789 1.03243 RFO step: Lambda=-1.14192421D-07. 1 2 0.00088937 0.00000067 0.00000042 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.67343 2.80763 2.35556 2.35567 2.34848 2.68558 2.68559 2.62044 1.92088 1.92090 2.93436 2.89700 2.08450 2.08481 2.89680 2.08503 2.08436 2.76616 2.69230 2.69139 2.64357 2.06943 2.64584 2.06562 2.70277 2.70236 2.07182 2.07179 1.94579 2.12743 2.12590 2.02907 2.11097 2.11080 2.06142 1.85550 1.96915 1.97367 1.89021 1.90035 1.87276 1.85538 1.97301 1.97004 1.89935 1.89133 1.87254 2.19179 2.24941 1.84197 2.19154 2.24957 1.84206 2.05925 2.14763 2.07631 2.10667 1.91599 2.26053 2.10886 2.07119 2.10314 2.10405 2.08460 2.09454 2.10413 2.10460 2.07445 2.09930 2.09578 2.08811 2.10341 2.09295 2.08682 1.54466 -1.55253 -0.00984 3.13224 0.01200 -3.13602 3.11152 -0.03650 -0.00852 3.13987 -3.10808 0.04031 3.14084 -0.00028 -0.00001 -3.14112 0.00594 -2.07671 2.07707 -2.06339 2.13714 0.00774 2.09028 0.00763 -2.12178 -3.13200 0.01630 -1.01142 2.13688 1.01962 -2.11527 3.12275 -0.02594 -1.03029 2.10420 1.00058 -2.14812 3.12900 -0.01206 -0.01481 3.12732 3.13964 -0.00151 0.00017 -3.14098 -3.13891 0.00152 0.00045 3.14088 -0.00073 3.14138 3.14042 -0.00066 -0.00051 3.14074 -3.14093 0.00032 -3.14047 0.00062 0.00066 -3.14144 3.14108 -0.00017 -0.00004 -3.14130 0.00000 0.00007 -0.00019 -0.00015 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00014 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00001 -0.00001 -0.00010 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00022 0.00000 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00006 -0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00008 -0.00010 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00064 -0.00003 0.00037 0.00030 0.00005 0.00044 -0.00053 -0.00014 -0.00020 -0.00032 0.00038 0.00026 0.00002 -0.00003 -0.00001 -0.00006 0.00019 0.00017 0.00016 0.00016 0.00014 0.00013 0.00014 0.00012 0.00012 0.00036 -0.00005 0.00039 -0.00002 0.00038 -0.00003 -0.00039 -0.00027 -0.00037 -0.00025 -0.00039 -0.00026 0.00018 0.00011 0.00028 0.00021 -0.00004 0.00000 -0.00013 -0.00009 0.00004 -0.00005 0.00014 0.00005 0.00005 0.00007 0.00001 0.00003 -0.00006 -0.00005 0.00003 0.00004 -0.00002 -0.00004 0.00003 0.00001 0.00003 0.00002 -0.00003 -0.00003 0.00006 0.00029 -0.00013 -0.00011 0.00000 0.00006 0.00001 -0.00003 0.00000 0.00001 -0.00015 -0.00006 -0.00002 0.00002 -0.00006 0.00000 0.00000 0.00002 0.00007 -0.00003 -0.00004 -0.00001 -0.00005 0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00018 0.00016 -0.00005 -0.00016 0.00002 0.00004 -0.00006 0.00003 -0.00005 0.00001 0.00009 0.00001 -0.00008 -0.00003 -0.00012 0.00009 0.00008 0.00009 -0.00009 -0.00004 0.00000 0.00004 -0.00003 -0.00005 0.00008 0.00012 -0.00006 -0.00006 -0.00005 0.00005 0.00000 0.00004 -0.00007 0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00005 -0.00160 -0.00033 0.00030 0.00026 0.00053 0.00067 -0.00067 -0.00054 -0.00040 -0.00025 0.00079 0.00095 0.00007 0.00013 0.00011 0.00016 0.00064 0.00063 0.00078 0.00054 0.00053 0.00068 0.00067 0.00066 0.00081 0.00003 -0.00011 0.00004 -0.00010 -0.00001 -0.00014 -0.00077 -0.00093 -0.00089 -0.00104 -0.00091 -0.00106 0.00000 -0.00004 0.00002 -0.00002 0.00010 -0.00007 0.00009 -0.00009 -0.00006 0.00011 -0.00004 0.00013 -0.00006 -0.00008 0.00012 0.00009 -0.00004 0.00007 -0.00021 -0.00010 0.00004 0.00006 -0.00002 0.00001 0.00001 -0.00010 0.00006 -0.00004 -0.00006 0.00044 -0.00013 -0.00013 -0.00001 0.00005 0.00002 -0.00001 0.00000 0.00001 -0.00013 -0.00011 -0.00003 0.00001 -0.00010 -0.00001 0.00000 -0.00008 0.00008 -0.00003 -0.00004 -0.00001 -0.00006 0.00005 -0.00003 -0.00002 -0.00002 0.00000 -0.00004 0.00016 -0.00009 -0.00014 0.00003 0.00004 -0.00007 0.00004 -0.00004 0.00001 0.00011 -0.00004 -0.00007 -0.00003 -0.00011 0.00010 0.00009 0.00006 -0.00010 0.00000 -0.00002 0.00003 0.00003 -0.00009 0.00006 0.00011 -0.00006 -0.00005 0.00003 -0.00005 0.00002 0.00003 -0.00006 0.00004 0.00001 -0.00004 0.00003 0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00003 0.00002 -0.00005 -0.00223 -0.00035 0.00067 0.00057 0.00058 0.00111 -0.00120 -0.00068 -0.00060 -0.00057 0.00118 0.00121 0.00009 0.00009 0.00010 0.00010 0.00083 0.00080 0.00094 0.00070 0.00066 0.00081 0.00082 0.00079 0.00093 0.00039 -0.00015 0.00043 -0.00012 0.00037 -0.00017 -0.00116 -0.00119 -0.00126 -0.00129 -0.00130 -0.00133 0.00018 0.00007 0.00030 0.00019 0.00007 -0.00007 -0.00005 -0.00018 -0.00002 0.00006 0.00010 0.00018 -0.00001 -0.00001 0.00013 0.00012 -0.00010 0.00002 -0.00018 -0.00006 0.00002 0.00002 0.00001 0.00002 0.00003 -0.00008 0.00004 -0.00007 2.67337 2.80807 2.35543 2.35554 2.34848 2.68563 2.68561 2.62043 1.92088 1.92091 2.93423 2.89689 2.08446 2.08482 2.89670 2.08502 2.08436 2.76607 2.69238 2.69136 2.64353 2.06943 2.64578 2.06567 2.70274 2.70235 2.07180 2.07179 1.94576 2.12759 2.12581 2.02893 2.11100 2.11084 2.06135 1.85555 1.96911 1.97369 1.89031 1.90031 1.87268 1.85535 1.97290 1.97014 1.89944 1.89140 1.87244 2.19179 2.24939 1.84199 2.19157 2.24948 1.84211 2.05935 2.14757 2.07626 2.10669 1.91594 2.26055 2.10888 2.07113 2.10318 2.10405 2.08457 2.09456 2.10417 2.10457 2.07444 2.09929 2.09581 2.08809 2.10344 2.09298 2.08677 1.54243 -1.55288 -0.00917 3.13281 0.01258 -3.13491 3.11032 -0.03717 -0.00912 3.13930 -3.10691 0.04151 3.14093 -0.00019 0.00009 -3.14102 0.00677 -2.07591 2.07801 -2.06269 2.13781 0.00855 2.09110 0.00842 -2.12085 -3.13160 0.01615 -1.01100 2.13676 1.01999 -2.11544 3.12159 -0.02714 -1.03155 2.10291 0.99928 -2.14944 3.12918 -0.01198 -0.01451 3.12751 3.13971 -0.00157 0.00012 -3.14116 -3.13893 0.00158 0.00055 3.14106 -0.00073 3.14137 3.14054 -0.00054 -0.00060 3.14076 -3.14111 0.00025 -3.14045 0.00064 0.00067 -3.14143 3.14112 -0.00025 -0.00001 -3.14137 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000025 0.003507 0.000889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465272e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 4 5 5 6 6 6 7 7 7 7 8 8 8 11 11 11 13 13 14 14 15 15 16 17 5 12 9 10 12 9 10 15 26 27 8 9 18 19 10 20 21 12 13 14 16 22 17 23 16 17 24 25 1.4147 1.4857 1.2465 1.2466 1.2428 1.4212 1.4212 1.3867 1.0165 1.0165 1.5528 1.533 1.1031 1.1032 1.5329 1.1034 1.103 1.4638 1.4247 1.4242 1.3989 1.0951 1.4001 1.0931 1.4302 1.43 1.0964 1.0963 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 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 5 1 1 9 15 15 26 8 8 8 9 9 18 7 7 7 10 10 20 2 2 5 3 3 5 12 12 13 1 1 4 11 11 16 11 11 17 6 6 16 13 13 15 14 14 15 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 12 9 10 10 26 27 27 9 18 19 18 19 19 10 20 21 20 21 21 5 7 7 5 8 8 13 14 14 4 11 11 16 22 22 17 23 23 16 17 17 15 24 24 15 25 25 111.4856 121.8926 121.805 116.257 120.9496 120.9396 118.1107 106.3126 112.8242 113.0831 108.3009 108.8819 107.301 106.3055 113.0453 112.8748 108.8247 108.3655 107.2887 125.5801 128.8816 105.537 125.5657 128.8909 105.542 117.9861 123.0503 118.9635 120.703 109.7781 129.5188 120.8286 118.6703 120.5011 120.553 119.4389 120.0081 120.5579 120.5849 118.8572 120.2812 120.0791 119.6397 120.5165 119.9175 119.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 1 1 10 10 1 1 9 9 26 26 27 27 9 9 9 18 18 18 19 19 19 8 8 18 18 19 19 7 7 20 20 21 21 13 13 14 14 12 12 14 14 12 12 13 13 11 11 22 22 11 11 23 23 6 6 17 17 6 6 16 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 5 5 12 12 9 9 9 9 10 10 10 10 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 9 10 4 11 2 7 2 7 3 8 3 8 16 17 16 17 10 20 21 10 20 21 10 20 21 2 5 2 5 2 5 3 5 3 5 3 5 1 4 1 4 16 22 16 22 17 23 17 23 15 24 15 24 15 25 15 25 13 24 13 24 14 25 14 88.5028 -88.9533 -0.5635 179.4641 0.6873 -179.6805 178.2767 -2.0911 -0.4882 179.9012 -178.0799 2.3095 179.9568 -0.016 -0.0004 -179.9731 0.3405 -118.9866 119.0074 -118.2235 122.4494 0.4434 119.7643 0.4372 -121.5688 -179.4503 0.934 -57.9502 122.4341 58.4199 -121.1958 178.9204 -1.4865 -59.031 120.562 57.329 -123.078 179.2785 -0.6908 -0.8484 179.1823 179.8883 -0.0863 0.0099 -179.9647 -179.8463 0.0873 0.0257 179.9592 -0.0416 179.9878 179.9326 -0.038 -0.0291 179.9513 -179.9623 0.0181 -179.9354 0.0353 0.0378 -179.9915 179.9707 -0.0098 -0.0025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.853544 0.000000 2.853938 4.609239 0.000000 2.302918 3.629762 3.727064 0.000000 1.381538 2.325663 2.325494 2.637319 0.000000 6.286767 8.276776 8.297337 6.405373 7.651596 0.000000 3.627598 2.420499 3.593341 4.198900 2.295797 9.824969 0.000000 3.627765 3.593415 2.420517 4.227070 2.295809 9.830765 1.530298 0.000000 2.392074 1.221238 3.485972 3.259425 1.358729 8.436621 1.504805 2.409164 0.000000 2.392269 3.485953 1.221235 3.314076 1.358553 8.446715 2.409103 1.504888 2.312858 0.000000 2.360717 4.534531 4.573594 2.384012 3.616928 4.169384 5.746291 5.756586 4.447660 4.467659 0.000000 1.369925 3.446659 3.499423 1.221637 2.298926 5.654297 4.335320 4.349344 3.141842 3.170957 1.484913 0.000000 3.575505 5.229150 5.797364 2.884384 4.714557 3.705132 6.647446 6.802112 5.339744 5.626419 1.379582 2.467427 0.000000 2.732479 5.230729 4.668993 3.549455 4.089520 3.705164 6.356826 6.209963 5.072906 4.789941 1.379800 2.467511 2.415865 0.000000 4.914132 6.956863 6.981593 5.018217 6.267179 1.410267 8.435465 8.442283 7.064110 7.076309 2.759117 4.244030 2.416096 2.416064 0.000000 4.704382 6.432044 6.901663 4.258345 5.951963 2.429489 7.963906 8.093389 6.610229 6.843749 2.389215 3.746402 1.394773 2.789590 1.394969 0.000000 4.100657 6.433594 5.985399 4.734454 5.470427 2.429424 7.723231 7.602709 6.396867 6.174656 2.389626 3.746730 2.789854 1.395002 1.394949 2.416045 0.000000 4.272520 2.780276 4.295061 4.289225 3.015381 10.264067 1.093961 2.180549 2.139190 3.155046 6.144381 4.698206 6.872899 6.937988 8.865424 8.236466 8.291120 0.000000 4.316451 2.757165 4.279319 5.193924 3.050521 10.502505 1.093848 2.180092 2.139441 3.154631 6.533871 5.196615 7.472290 7.029749 9.140162 8.743114 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.86497 -18.76799 -18.76645 -18.76557 -14.11722 -14.01877 -10.03603 -10.02836 -10.02786 -9.96219 -9.92563 -9.92546 -9.91566 -9.91407 -9.91276 -9.90837 -9.90723 -1.10662 -1.00323 -0.99000 -0.97373 -0.89476 -0.85334 -0.79170 -0.75196 -0.69743 -0.69384 -0.66448 -0.63802 -0.60638 -0.57658 -0.56566 -0.50637 -0.49451 -0.48712 -0.47643 -0.46071 -0.44171 -0.43057 -0.41332 -0.40800 -0.40455 -0.39754 -0.39452 -0.39122 -0.38268 -0.36983 -0.36629 -0.35864 -0.35698 -0.34040 -0.31973 -0.31624 -0.29940 -0.28566 -0.26460 -0.24208 -0.24088 -0.23776 -0.22193 -0.19122 -0.07026 -0.06835 -0.04507 -0.01787 -0.00082 0.01395 0.05006 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6.766110 6.759920 4.336068 6.109252 2.446449 8.202939 8.203459 6.892562 6.890285 2.455503 3.770913 1.398916 2.831646 1.430243 0.000000 4.150594 6.315748 6.270882 4.898959 5.564601 2.446591 7.829269 7.817561 6.439155 6.416882 2.452765 3.811524 2.826161 1.400116 1.430030 2.462684 0.000000 4.391075 2.836416 4.400687 4.327407 3.101224 10.452629 1.103067 2.226378 2.151493 3.228975 6.261737 4.839349 7.133349 7.027010 9.076258 8.490405 8.401230 0.000000 4.393312 2.848260 4.421579 5.209817 3.098586 10.697178 1.103234 2.229705 2.159157 3.242354 6.636158 5.325951 7.754287 7.064419 9.350975 9.025852 8.438767 1.776991 0.000000 4.387144 4.414303 2.850717 5.219986 3.093720 10.679853 2.229330 1.103352 3.236837 2.158410 6.629324 5.325803 7.755582 7.043554 9.336218 9.022089 8.415798 2.998807 2.417264 0.000000 4.396095 4.408564 2.834204 4.350266 3.106157 10.447570 2.226950 1.102996 3.235134 2.152187 6.266607 4.850814 7.146670 7.018279 9.073608 8.498618 8.390627 2.409446 2.995088 1.776889 0.000000 4.109180 5.662536 5.687762 2.619691 4.993856 4.613071 6.784694 6.795178 5.658599 5.672769 2.173952 2.657778 1.095097 3.440777 3.450674 2.170552 3.921106 6.874704 7.733258 7.744488 6.898547 0.000000 2.365649 4.670337 4.610956 4.016082 3.723262 4.607992 5.971111 5.955000 4.638032 4.607363 2.180263 2.773446 3.444275 1.093081 3.448259 3.924704 2.164710 6.693179 6.474786 6.445087 6.676283 4.341035 0.000000 5.852328 7.614878 7.617916 5.005817 7.027556 2.688281 9.035376 9.038938 7.764049 7.766545 3.448560 4.642393 2.167105 3.928000 2.190558 1.096357 3.457327 9.231690 9.900771 9.901781 9.244750 2.504232 5.021061 0.000000 4.775672 6.896198 6.837189 5.854911 6.174788 2.687310 8.428308 8.411873 7.041329 7.011779 3.445559 4.701492 3.922499 2.166441 2.189553 3.456849 1.096343 9.086928 8.937017 8.906309 9.069102 5.017447 2.493597 4.364943 0.000000 6.801057 8.824070 8.779605 7.230945 8.211989 1.016483 10.462954 10.451037 9.050655 9.028774 4.838495 6.291901 4.547627 4.052986 2.099028 3.372792 2.661427 10.982700 11.078677 11.055128 10.971675 5.508913 4.766685 3.702225 2.467915 0.000000 7.129015 9.056888 9.032577 6.971401 8.481250 1.016496 10.663283 10.657997 9.283637 9.272112 4.839112 6.274158 4.050752 4.551145 2.098938 2.660874 3.372782 11.030692 11.401159 11.388259 11.029969 4.774373 5.505083 2.468511 3.701248 1.743614 0.000000 1.2745438 0.2111958 0.2051820 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6533 LenP2D= 21667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.08D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 182 182 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.058145673644 -833.331614046465 0.726531627179 -834.079366578994 -0.747752532529 -834.472956583423 -0.393590004429 -834.473511037242 -0.000554453819 -834.508690641665 -0.035179604423 -834.509374916945 -0.000684275280 -834.509504596157 -0.000129679212 -834.509536036550 -0.000031440393 -834.509540937352 -0.000004900801 -834.509519254136 0.000021683216 -834.509518455016 0.000000799119 -834.509519562567 -0.000001107551 -834.509519557555 0.000000005012 -834.509519572704 -0.000000015149 -834.509519573521 -0.000000000817 -834.509519573555 -0.000000000034 -834.509519573559 -0.000000000004 -834.509519574 18 8.321069292524e+02 -4.269817057000e+03 1.444219080537e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.95394180e-01 -1.56231189e-01 4.35836876e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000976365 -0.015355297 0.042912730 -0.024916351 0.034134515 0.017172604 -0.024720645 -0.038880506 -0.006353371 0.027981375 0.015262593 -0.030834713 -0.023228652 -0.003805249 0.004079234 0.017436971 0.001351735 -0.003394679 0.012410646 -0.005539425 -0.002402679 0.012412235 0.006055551 0.001506317 0.036290703 0.020761368 -0.003334682 0.037073054 -0.012605138 -0.014506333 0.051894581 -0.001678632 0.002038049 -0.058051173 0.005792561 -0.018375848 -0.021371559 0.014678189 -0.012356149 -0.018449179 -0.017776091 0.019984056 -0.043353791 -0.003581770 0.009019967 0.005372549 0.015922528 -0.014506688 0.011098670 -0.015383187 0.010435283 0.001011272 0.006957116 -0.000265728 0.002752867 0.005849132 0.003443241 0.002984354 -0.006757276 -0.000628103 0.001196316 -0.005508793 -0.004418835 0.004977261 0.002195504 -0.003162020 0.005806532 -0.000920591 0.001111134 -0.004830602 0.003388055 -0.001872049 -0.003506927 -0.004069808 0.003327868 -0.003261799 -0.001834237 0.001961676 -0.004032341 0.001347153 -0.000580283 0.058051173 0.017469494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.539169162679 -834.539201247761 -0.000032085082 -834.539200795604 0.000000452157 -834.539201388932 -0.000000593328 -834.539201416847 -0.000000027916 -834.539201424136 -0.000000007288 -834.539201424621 -0.000000000485 -834.539201424656 -0.000000000035 -834.539201424661 -0.000000000005 -834.539201425 9 8.307433759341e+02 -4.224081090169e+03 1.422529803575e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242609. IVT= 129184 IEndB= 129184 NGot= 402653184 MDV= 237894416 LenX= 237894416 LenY= 237857875 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.841537 -18.770554 -18.763251 -18.763106 -14.100635 -14.034695 -10.031968 -10.026239 -10.026152 -9.976613 -9.931775 -9.931682 -9.925930 -9.923117 -9.922817 -9.918264 -9.917801 -1.047356 -0.978265 -0.967915 -0.952781 -0.866973 -0.849060 -0.783820 -0.729222 -0.693613 -0.692693 -0.646724 -0.611895 -0.578486 -0.577832 -0.557441 -0.500436 -0.493636 -0.485509 -0.471212 -0.449274 -0.426563 -0.414149 -0.410906 -0.405310 -0.395057 -0.389291 -0.385728 -0.384398 -0.378122 -0.363281 -0.363203 -0.356343 -0.352920 -0.343519 -0.314199 -0.309323 -0.289736 -0.279149 -0.255803 -0.241685 -0.240450 -0.234690 -0.215198 -0.197915 -0.084285 -0.069461 -0.049175 -0.023323 0.000502 0.007899 0.039408 0.078503 0.085808 0.087727 0.091619 0.103113 0.104278 0.120012 0.135333 0.138089 0.145537 0.149649 0.150607 0.153229 0.171967 0.199887 0.205154 0.205255 0.220037 0.221391 0.239562 0.242098 0.251743 0.254989 0.262835 0.274048 0.291159 0.296363 0.297635 0.310258 0.320200 0.329403 0.337513 0.343698 0.344176 0.348088 0.349127 0.363842 0.371122 0.375965 0.381024 0.381201 0.391703 0.395242 0.410071 0.410969 0.419642 0.427889 0.447883 0.459809 0.461552 0.484493 0.486244 0.490982 0.508066 0.529231 0.555640 0.562926 0.576857 0.591681 0.615722 0.621290 0.628025 0.647356 0.665671 0.683381 0.695257 0.699072 0.722259 0.740036 0.763916 0.773155 0.796964 0.803153 0.837484 0.867309 0.875376 0.885252 0.887411 0.922119 0.925055 0.934642 0.939238 0.940631 0.956139 0.985695 0.994023 0.999118 1.039458 1.042693 1.046431 1.110662 1.130093 1.163284 1.174511 1.187473 1.263238 1.327763 1.370214 1.389733 1.401066 1.460374 1.634703 1.672105 1.706384 1.752106 22.249776 22.339938 22.435707 22.475399 22.555445 22.559140 22.572688 22.635419 22.662500 22.702433 22.764781 31.417491 31.467425 41.513501 41.521144 41.535004 41.550456 29.115885 29.116717 29.117035 29.117030 22.044884 22.046701 15.955773 15.957160 15.957542 15.957934 15.956758 15.955314 15.953443 15.954668 15.954789 15.954784 15.954840 2.374491 2.598534 2.666441 2.824619 1.863507 2.153823 1.575295 1.669545 1.687490 1.672271 1.837695 1.804872 1.608968 1.451333 1.702527 1.260428 1.402365 1.716308 1.423772 1.433762 1.969785 1.716711 1.603584 1.530815 1.712643 1.466057 1.477724 1.590763 1.304231 2.018887 2.041015 1.220099 1.677108 2.022787 1.447956 1.638627 1.480162 2.376133 2.349947 1.156008 2.355924 2.421957 2.406726 1.586739 1.929386 2.207389 1.384649 2.265548 3.193322 1.936541 1.286181 1.305451 1.257060 1.452721 1.323012 1.953448 1.846141 2.042314 1.410453 2.017693 1.395066 1.478597 1.732745 1.769460 1.712024 1.520143 1.086528 1.144513 1.456547 1.656118 1.715146 1.141448 1.758687 1.809276 1.385141 1.338754 1.731242 1.222989 1.669862 1.499667 1.384093 1.434888 2.213115 2.257652 2.212279 2.057331 1.868786 1.484578 1.932184 1.438429 1.838701 1.794983 2.059007 1.395096 2.312162 1.536686 2.317013 2.423165 2.234087 2.063826 2.363493 1.694108 1.738587 3.038563 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13262 0.85894 0.96765 0.95338 0.85507 1.28141 1.20462 0.16454 0.43345 0.38805 1.13255 0.85913 0.98085 0.84819 1.27515 1.07769 1.01799 0.39602 0.28595 0.31170 1.13255 0.85913 0.98083 0.84813 1.27109 1.04552 1.05424 0.39226 0.26560 0.33616 1.13254 0.85913 0.97813 0.85382 1.24768 1.05191 1.07579 0.38497 0.34113 0.29407 1.15940 0.83080 0.85019 0.67319 0.82771 1.05890 1.12145 0.10658 0.17178 0.30971 1.15904 0.83139 0.81341 0.75771 0.95592 1.14104 1.05681 0.18809 0.44952 0.32549 1.17422 0.81425 0.72582 0.65138 0.87796 0.89760 0.91740 0.13305 0.12431 0.18568 1.17422 0.81425 0.72580 0.65140 0.87623 0.88492 0.93181 0.13080 0.11015 0.20209 1.17459 0.81413 0.79990 0.22233 0.89431 0.80326 0.77044 0.10491 0.08009 0.12343 1.17459 0.81413 0.79987 0.22248 0.89637 0.81602 0.75567 0.10410 0.07916 0.12570 1.17425 0.81399 0.74656 0.45919 0.87356 0.87031 0.89872 -0.08932 0.09370 -0.09163 1.17468 0.81374 0.80995 0.26535 0.89970 0.75180 0.77804 0.06385 0.14446 0.11392 1.17442 0.81401 0.75714 0.55470 0.92214 0.79595 0.88074 0.05953 0.19793 0.17421 1.17441 0.81399 0.75655 0.56814 0.94018 0.79086 0.86949 0.05740 0.18415 0.14568 1.17448 0.81410 0.77445 0.30776 0.83637 0.81718 0.89075 -0.06926 0.05106 -0.10214 1.17431 0.81415 0.74477 0.54013 0.92754 0.83855 0.87134 0.14903 0.20668 0.13294 1.17431 0.81415 0.74457 0.53605 0.91268 0.84270 0.88156 0.10015 0.22226 0.16745 0.50626 0.22559 0.50699 0.22827 0.50695 0.22814 0.50631 0.22584 0.51110 0.22479 0.51210 0.21739 0.51405 0.26003 0.51413 0.26084 0.49366 0.19020 0.49374 0.19052 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.239732 -0.185230 -0.185521 -0.219159 -0.109690 -0.678406 -0.501679 -0.501675 0.212611 0.211913 0.250645 0.184515 -0.330764 -0.300854 0.505241 -0.399431 -0.395881 0.268145 0.264733 0.264916 0.267850 0.264104 0.270505 0.225923 0.225034 0.316140 0.315746 0.00000 -1.53965898e+00 -2.39727692e-01 3.45253580e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9134 -0.6093 0.8775 4.0566 -34.6088 -110.0635 -99.6816 1.1380 -2.9589 -11.8145 46.8425 -28.6122 -18.2303 1.1380 -2.9589 -11.8145 -133.9295 5.7700 -0.0357 -20.6014 -8.2357 10.8870 -22.3000 -9.3183 1.7080 4.1142 -3537.7037 -666.4541 -538.4506 43.6865 -68.5133 17.2003 -69.5483 4.7234 -52.7828 -1111.4607 -976.0298 -208.8976 -155.5366 2.9191 2.3148 0 -834.5392014 9.524E-9 4.129E-5 34.8262814,-21.2724965,-13.5537849,0.8460679,-2.19985,-8.7837641 C01 [X(C11H10N2O4)] -1.539659 -0.2397277 0.3452536 @ 0.000021223 -0.000061248 0.000033016 0.000074052 -0.000123873 -0.000127541 0.000067555 0.000125109 0.000044563 -0.000018007 0.000011963 -0.000024590 -0.000018652 -0.000025944 0.000018447 0.000016098 -0.000002115 0.000006804 -0.000059973 -0.000028569 -0.000047873 -0.000047907 0.000027607 -0.000005174 -0.000004142 0.000133521 0.000151854 -0.000047583 -0.000079834 -0.000036228 0.000017315 -0.000015973 0.000001375 -0.000006933 0.000018959 -0.000011440 -0.000060339 0.000004846 -0.000011669 -0.000022386 0.000019910 -0.000024569 0.000018462 0.000009754 -0.000005626 0.000011684 -0.000000452 0.000010738 0.000020324 0.000000809 -0.000015779 0.000012191 -0.000011883 0.000001874 0.000002861 0.000013684 0.000000599 0.000004651 0.000012677 0.000000063 0.000017623 -0.000017698 0.000000571 0.000006516 0.000000440 0.000009283 0.000017158 -0.000003308 0.000014852 0.000000553 -0.000007761 0.000008772 -0.000004954 0.000003080 -0.000000732 -0.000007870 0.000003293 0.000003007 -0.000009519 -0.000006993 0.000005406 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000125542 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H10N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 224.12869999999987 0 1 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9329.inp" -scrdir="/scratch/" chk=000125542-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000125542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000044 0.046737 0.018718 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.715277e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1136.2687538241 190 448 190 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.899945 0.000000 2.897937 4.715612 0.000000 2.374316 3.609543 3.631662 0.000000 1.414720 2.373790 2.373690 2.650082 0.000000 6.399755 8.400738 8.367858 6.532346 7.786127 0.000000 3.718183 2.510574 3.691188 4.210488 2.353082 10.009902 0.000000 3.717709 3.691333 2.510621 4.220573 2.353074 10.001836 1.552794 0.000000 2.479020 1.246507 3.596675 3.265845 1.421150 8.613427 1.533027 2.469531 0.000000 2.477968 3.596740 1.246565 3.279759 1.421152 8.597491 2.469330 1.532920 2.413781 0.000000 2.412859 4.575652 4.563747 2.449956 3.674607 4.236930 5.847165 5.845700 4.539574 4.534121 0.000000 1.485734 3.509636 3.513277 1.242763 2.397614 5.699599 4.462215 4.465297 3.259242 3.262148 1.463786 0.000000 3.741484 5.595389 5.600234 2.938471 4.865878 3.720148 6.885339 6.889216 5.632946 5.636375 1.424702 2.475819 0.000000 2.750927 5.043451 5.001843 3.717770 4.164613 3.723244 6.436982 6.426464 5.070118 5.049188 1.424223 2.538706 2.454256 0.000000 5.050458 7.097447 7.069170 5.168801 6.422709 1.386678 8.639610 8.633113 7.259611 7.245984 2.850253 4.313036 2.453638 2.457376 0.000000 4.867003 6.766109 6.759921 4.336067 6.109252 2.446449 8.202939 8.203459 6.892561 6.890284 2.455503 3.770913 1.398916 2.831646 1.430243 0.000000 4.150594 6.315748 6.270882 4.898959 5.564601 2.446592 7.829268 7.817561 6.439155 6.416881 2.452765 3.811524 2.826161 1.400117 1.430030 2.462684 0.000000 4.391075 2.836415 4.400688 4.327407 3.101223 10.452628 1.103068 2.226378 2.151493 3.228975 6.261737 4.839349 7.133349 7.027009 9.076258 8.490405 8.401230 0.000000 4.393312 2.848260 4.421579 5.209817 3.098586 10.697178 1.103234 2.229706 2.159157 3.242355 6.636158 5.325951 7.754287 7.064419 9.350975 9.025852 8.438767 1.776991 0.000000 4.387144 4.414303 2.850717 5.219986 3.093720 10.679853 2.229330 1.103352 3.236837 2.158411 6.629324 5.325803 7.755582 7.043554 9.336218 9.022090 8.415799 2.998807 2.417265 0.000000 4.396095 4.408564 2.834204 4.350267 3.106157 10.447571 2.226950 1.102995 3.235135 2.152187 6.266607 4.850815 7.146671 7.018279 9.073608 8.498618 8.390627 2.409447 2.995088 1.776888 0.000000 4.109179 5.662535 5.687762 2.619691 4.993856 4.613071 6.784694 6.795178 5.658599 5.672768 2.173952 2.657777 1.095096 3.440777 3.450674 2.170552 3.921106 6.874704 7.733258 7.744488 6.898547 0.000000 2.365649 4.670337 4.610957 4.016082 3.723263 4.607992 5.971110 5.955000 4.638031 4.607363 2.180263 2.773446 3.444275 1.093081 3.448260 3.924705 2.164710 6.693179 6.474786 6.445087 6.676283 4.341035 0.000000 5.852328 7.614878 7.617916 5.005816 7.027556 2.688282 9.035375 9.038938 7.764049 7.766544 3.448561 4.642393 2.167105 3.928001 2.190558 1.096358 3.457328 9.231689 9.900771 9.901781 9.244750 2.504231 5.021062 0.000000 4.775673 6.896198 6.837189 5.854911 6.174789 2.687311 8.428308 8.411874 7.041329 7.011779 3.445559 4.701493 3.922499 2.166442 2.189553 3.456849 1.096342 9.086928 8.937017 8.906309 9.069103 5.017447 2.493597 4.364944 0.000000 6.801057 8.824069 8.779605 7.230945 8.211989 1.016483 10.462953 10.451037 9.050655 9.028773 4.838494 6.291900 4.547627 4.052986 2.099028 3.372792 2.661427 10.982699 11.078677 11.055128 10.971675 5.508912 4.766685 3.702225 2.467915 0.000000 7.129015 9.056888 9.032577 6.971401 8.481250 1.016496 10.663283 10.657997 9.283637 9.272112 4.839112 6.274158 4.050752 4.551145 2.098938 2.660874 3.372782 11.030692 11.401159 11.388260 11.029969 4.774373 5.505084 2.468511 3.701248 1.743614 0.000000 C11H10N2O4 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 0 224.12869999999987 AuxInfo=1/0/N:13,14,16,17,7,8,11,15,9,10,12,6,5,2,3,4,1/E:(1,2)(3,4)(5,6)(9,10)(14,15)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1/rA:27OO1O1O1NNCCC3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;;;s7;s2s5s7;s3s5s8;;s1s4s11;s11;s11;s6;s13s15;s14s15;s7;s7;s8;s8;s13;s14;s16;s17;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2745440 0.2111958 0.2051820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 39168 LenC2= 6533 LenP2D= 21667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 6.08D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 183 183 183 183 183 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -834.112411527884 -834.134482794120 -0.022071266235 -834.355665735725 -0.221182941606 -833.006724584759 1.348941150966 -834.423722016624 -1.416997431865 -834.486126949121 -0.062404932497 -834.533884691238 -0.047757742117 -834.538670010920 -0.004785319682 -834.539090484963 -0.000420474043 -834.539113420462 -0.000022935499 -834.539199293578 -0.000085873116 -834.539195952335 0.000003341242 -834.539199841854 -0.000003889519 -834.539199901081 -0.000000059227 -834.539199941611 -0.000000040530 -834.539199947508 -0.000000005898 -834.539199947898 -0.000000000390 -834.539199947945 -0.000000000047 -834.539199947936 0.000000000010 -834.539199948 19 8.307433053574e+02 -4.224080876145e+03 1.422529617015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242921. IVT= 129496 IEndB= 129496 NGot= 402653184 MDV= 237894104 LenX= 237894104 LenY= 237857563 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121608. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.37D-15 1.19D-09 XBig12= 6.50D+02 2.19D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.37D-15 1.19D-09 XBig12= 2.46D+02 4.68D+00. 81 vectors produced by pass 2 Test12= 9.37D-15 1.19D-09 XBig12= 1.14D+00 1.62D-01. 81 vectors produced by pass 3 Test12= 9.37D-15 1.19D-09 XBig12= 5.01D-04 3.71D-03. 68 vectors produced by pass 4 Test12= 9.37D-15 1.19D-09 XBig12= 1.38D-07 4.24D-05. 15 vectors produced by pass 5 Test12= 9.37D-15 1.19D-09 XBig12= 9.49D-12 4.17D-07. 3 vectors produced by pass 6 Test12= 9.37D-15 1.19D-09 XBig12= 1.51D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 410 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 249.350 -1.136 105.113 12.207 -2.000 119.277 447.633 -4.748 213.865 49.386 -5.614 255.264 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1285.200S Sun Jul 2 08:48:59 2017 -18.84154 -18.77055 -18.76326 -18.76312 -14.10066 -14.03469 -10.03197 -10.02625 -10.02617 -9.97661 -9.93178 -9.93169 -9.92593 -9.92311 -9.92281 -9.91826 -9.91779 -1.04736 -0.97827 -0.96792 -0.95278 -0.86697 -0.84907 -0.78381 -0.72923 -0.69361 -0.69269 -0.64673 -0.61190 -0.57849 -0.57783 -0.55744 -0.50043 -0.49363 -0.48551 -0.47122 -0.44928 -0.42657 -0.41415 -0.41090 -0.40531 -0.39506 -0.38929 -0.38573 -0.38440 -0.37812 -0.36329 -0.36321 -0.35634 -0.35292 -0.34352 -0.31420 -0.30933 -0.28973 -0.27915 -0.25580 -0.24169 -0.24046 -0.23469 -0.21521 -0.19791 -0.08428 -0.06947 -0.04917 -0.02333 0.00049 0.00790 0.03941 0.07850 0.08581 0.08774 0.09161 0.10310 0.10428 0.11999 0.13533 0.13807 0.14553 0.14965 0.15060 0.15323 0.17198 0.19989 0.20514 0.20525 0.22002 0.22139 0.23956 0.24206 0.25175 0.25495 0.26289 0.27407 0.29117 0.29637 0.29765 0.31027 0.32018 0.32938 0.33751 0.34373 0.34417 0.34805 0.34912 0.36382 0.37108 0.37599 0.38102 0.38121 0.39174 0.39527 0.41010 0.41096 0.41966 0.42789 0.44789 0.45981 0.46157 0.48451 0.48622 0.49098 0.50806 0.52922 0.55563 0.56291 0.57683 0.59165 0.61573 0.62129 0.62800 0.64730 0.66567 0.68337 0.69525 0.69907 0.72225 0.74003 0.76393 0.77315 0.79695 0.80313 0.83750 0.86731 0.87536 0.88523 0.88743 0.92211 0.92506 0.93464 0.93922 0.94062 0.95613 0.98569 0.99403 0.99910 1.03946 1.04267 1.04643 1.11063 1.13007 1.16329 1.17454 1.18748 1.26324 1.32777 1.37021 1.38972 1.40108 1.46038 1.63469 1.67209 1.70638 1.75208 22.24978 22.33993 22.43569 22.47540 22.55544 22.55914 22.57269 22.63542 22.66250 22.70244 22.76479 31.41747 31.46743 41.51350 41.52114 41.53499 41.55046 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C H H H H H H H H H H -0.239733 -0.185185 -0.185446 -0.219157 -0.109633 -0.678427 -0.501756 -0.501517 0.212523 0.211717 0.250590 0.184566 -0.330804 -0.300742 0.505223 -0.399444 -0.395804 0.268169 0.264756 0.264890 0.267816 0.264120 0.270453 0.225933 0.225007 0.316140 0.315745 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O N N C C C C C C C C C C C -0.239733 -0.185185 -0.185446 -0.219157 -0.109633 -0.046543 0.031169 0.031189 0.212523 0.211717 0.250590 0.184566 -0.066684 -0.030289 0.505223 -0.173510 -0.170797 0.00000 -1.54350971e+00 5.15601588e-02 -4.02355529e-01 2.49349817e+02 -1.13613841e+00 1.05112512e+02 1.22072317e+01 -1.99975684e+00 1.19276703e+02 -7.5621 0.0005 0.0006 0.0009 1.4081 6.3274 25.7540 29.5041 57.0227 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.7325 29.4935 56.9946 62.5131 80.9734 107.5447 112.9511 132.2876 243.4638 260.7604 311.9715 331.5819 362.3935 375.8327 409.2119 430.5019 445.3917 446.4815 504.9176 534.4824 548.5482 550.3172 568.6729 616.2594 630.5276 634.8334 660.1661 702.7468 742.9019 747.1436 817.2698 818.5969 823.7618 843.1327 923.3359 973.6137 980.8834 996.3672 1002.0348 1006.2530 1015.5510 1022.7177 1041.1114 1137.3995 1145.6902 1171.4881 1187.8266 1209.6672 1226.3689 1252.5372 1291.4609 1299.3115 1315.7226 1334.4379 1392.0567 1437.1446 1453.2924 1455.8492 1519.8853 1568.0380 1632.2104 1648.0136 1660.9672 1685.2790 1717.9712 3028.4414 3037.7109 3083.1537 3100.7327 3129.3996 3133.0393 3162.0502 3180.7498 3557.3104 3696.5088 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