Gaussian 09 GINC-KIMIK2123 CBGUSER 000022428 EM64L-G09RevD.01 30-Apr-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 222.13929999999988 0 1 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31298.inp" -scrdir="/scratch/" chk=000022428.chk nprocshared=8 mem=31GB #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 000022428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 3 3 9 5 11 15 16 17 10 12 14 10 11 18 13 13 19 20 21 22 23 16 17 24 1.2534 1.2535 1.4228 1.2505 1.4015 1.4624 1.1607 1.1605 1.3949 1.3949 1.4913 1.395 1.3949 1.0877 1.3949 1.3948 1.0868 1.0869 1.0953 1.0945 1.0954 1.465 1.4651 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 4 10 10 12 3 3 10 8 8 9 4 4 9 8 8 13 11 11 12 8 8 8 21 21 22 5 5 5 16 16 17 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 9 9 11 15 12 14 14 10 11 11 9 18 18 9 13 13 13 19 19 12 20 20 21 22 23 22 23 23 16 17 24 17 24 24 122.2474 118.8755 118.8771 109.8587 111.8173 119.9982 120.0267 119.9751 119.003 120.9975 119.9995 119.9956 118.4017 121.6027 121.116 118.8791 120.0049 120.0097 120.7413 119.2488 119.992 120.6112 119.3968 110.9038 110.076 111.4245 108.8535 106.9955 108.4851 106.9609 106.9568 110.9892 114.0372 108.419 109.468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A36 A37 A38 A39 6 7 6 7 16 17 16 17 15 15 15 15 1 12 1 12 -1 -1 -2 -2 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0955 179.796 180.1704 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 1 1 2 2 11 5 5 4 4 4 12 12 14 14 10 10 14 14 10 10 10 12 12 12 3 3 11 11 3 3 10 10 4 4 9 9 8 8 19 19 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 9 9 9 9 5 11 11 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 10 11 10 11 15 9 13 16 17 24 9 18 9 18 13 19 13 19 21 22 23 21 22 23 8 18 8 18 4 13 4 13 12 20 12 20 11 20 11 20 0.0058 -179.9812 179.9748 -0.0122 179.9448 89.9661 -89.9934 148.7142 -88.7245 30.627 0.0048 179.8916 179.9916 -0.1215 -0.002 -179.877 -179.9888 0.1362 -37.6889 82.8341 -156.7658 142.2979 -97.1791 23.221 -179.9948 0.1221 -0.0076 -179.8907 0.0354 179.9945 -179.9514 0.0076 179.9552 -0.1157 -0.0048 179.9244 0.002 -179.928 179.8788 -0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 113 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6047 LenP2D= 20406. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.80D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00273 0.00407 0.00885 0.01377 0.01641 0.01954 0.02116 0.02138 0.02157 0.02158 0.02188 0.02248 0.03167 0.04509 0.06484 0.07141 0.07160 0.07328 0.07539 0.08686 0.09441 0.11158 0.13836 0.14801 0.15819 0.15935 0.15996 0.16006 0.16016 0.16061 0.21508 0.22886 0.23436 0.23935 0.24264 0.24641 0.24901 0.25004 0.25079 0.25974 0.27041 0.29419 0.33584 0.33737 0.34167 0.34202 0.34277 0.34753 0.35151 0.35180 0.35422 0.36478 0.37273 0.40354 0.42377 0.43789 0.44774 0.46367 0.46423 0.48409 0.51134 0.74743 0.81195 0.84448 1.19889 1.27380 RFO step: Lambda=-2.92704480D-08. 1 2 3 0.00178997 0.00000170 0.00000000 0.00000105 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.44103 2.44359 2.79407 2.44216 2.70456 2.92129 2.25043 2.25174 2.67779 2.68674 2.86224 2.65629 2.68836 2.06763 2.67961 2.65923 2.07049 2.06852 2.08548 2.09225 2.08438 2.79118 2.79417 2.09840 2.17072 2.05700 2.05544 2.01075 1.90183 2.06189 2.10683 2.11442 2.06322 2.09565 2.12340 2.09988 2.11609 2.06709 2.08699 2.12864 2.05897 2.12087 2.08023 2.08206 2.10110 2.06695 2.11490 1.94768 1.93200 1.94736 1.86929 1.88969 1.87443 1.89588 1.88590 1.90641 1.95083 1.91768 1.90645 3.11950 3.11078 3.13304 3.16254 -0.41656 2.77022 2.71796 -0.37844 3.03542 2.62334 -0.66162 2.29106 -1.87262 0.19954 0.00430 -3.12074 -3.12626 0.03188 -0.01853 3.13102 3.11199 -0.02166 -0.63119 1.44897 -2.74778 2.52177 -1.68126 0.40518 -3.08042 0.04508 0.01522 3.14073 -0.20479 3.07448 2.98359 -0.02032 -2.99438 0.12443 0.00605 3.12486 0.01336 -3.10482 -3.13619 0.02881 -0.00001 0.00001 -0.00002 -0.00004 -0.00006 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00004 0.00001 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00009 -0.00006 -0.00003 0.00009 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00006 0.00004 -0.00007 0.00003 -0.00003 0.00004 0.00001 -0.00005 0.00003 0.00003 0.00004 -0.00011 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 -0.00005 -0.00009 0.00008 0.00016 -0.00016 0.00006 0.00026 0.00006 0.00017 0.00024 0.00049 0.00051 0.00053 0.00055 -0.00006 -0.00003 0.00012 -0.00158 -0.00147 -0.00140 0.00012 0.00017 0.00012 0.00017 -0.00022 -0.00020 -0.00022 -0.00019 -0.00015 -0.00014 -0.00012 -0.00015 -0.00014 -0.00012 0.00015 0.00010 0.00013 0.00008 -0.00016 -0.00030 -0.00014 -0.00028 0.00004 -0.00002 0.00018 0.00013 0.00007 0.00013 0.00005 0.00010 -0.00001 0.00003 -0.00003 -0.00005 -0.00011 0.00008 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00001 -0.00013 0.00015 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00009 -0.00005 -0.00004 0.00003 -0.00003 0.00000 0.00005 -0.00010 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00006 0.00002 0.00000 -0.00010 -0.00017 0.00001 -0.00004 0.00061 0.00059 0.00059 0.00057 -0.00002 -0.00030 -0.00060 -0.00063 -0.00060 -0.00063 0.00000 0.00009 0.00007 0.00016 0.00003 -0.00010 -0.00004 -0.00017 -0.00027 -0.00027 -0.00028 -0.00020 -0.00020 -0.00021 -0.00004 -0.00013 -0.00002 -0.00010 -0.00027 0.00003 -0.00030 0.00001 0.00033 0.00033 0.00003 0.00003 -0.00005 -0.00005 0.00008 0.00008 -0.00003 -0.00001 0.00002 -0.00004 -0.00010 0.00003 0.00002 0.00002 0.00000 0.00002 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00003 -0.00004 0.00009 -0.00005 0.00010 0.00003 0.00001 -0.00002 0.00001 0.00010 -0.00001 -0.00009 0.00007 -0.00010 0.00003 0.00002 -0.00006 0.00002 -0.00006 0.00004 0.00002 0.00005 -0.00013 0.00008 0.00003 -0.00004 0.00002 0.00001 -0.00004 0.00002 -0.00007 -0.00013 0.00007 0.00022 -0.00015 0.00006 0.00015 -0.00011 0.00017 0.00021 0.00110 0.00110 0.00111 0.00111 -0.00008 -0.00033 -0.00049 -0.00221 -0.00206 -0.00203 0.00013 0.00026 0.00019 0.00032 -0.00019 -0.00030 -0.00026 -0.00036 -0.00041 -0.00041 -0.00040 -0.00035 -0.00034 -0.00033 0.00010 -0.00003 0.00011 -0.00002 -0.00043 -0.00027 -0.00043 -0.00027 0.00036 0.00031 0.00021 0.00016 0.00002 0.00008 0.00013 0.00018 2.44101 2.44358 2.79409 2.44213 2.70445 2.92132 2.25045 2.25176 2.67779 2.68676 2.86227 2.65629 2.68842 2.06763 2.67961 2.65923 2.07048 2.06854 2.08549 2.09225 2.08439 2.79116 2.79414 2.09844 2.17068 2.05709 2.05539 2.01085 1.90186 2.06189 2.10681 2.11443 2.06332 2.09564 2.12331 2.09995 2.11599 2.06713 2.08701 2.12858 2.05899 2.12081 2.08026 2.08208 2.10115 2.06682 2.11498 1.94770 1.93197 1.94738 1.86930 1.88965 1.87445 1.89580 1.88577 1.90648 1.95105 1.91753 1.90651 3.11965 3.11067 3.13322 3.16275 -0.41547 2.77132 2.71907 -0.37733 3.03534 2.62301 -0.66211 2.28885 -1.87468 0.19751 0.00443 -3.12048 -3.12607 0.03220 -0.01872 3.13072 3.11173 -0.02202 -0.63160 1.44856 -2.74818 2.52142 -1.68160 0.40485 -3.08032 0.04506 0.01533 3.14070 -0.20522 3.07421 2.98316 -0.02060 -2.99402 0.12475 0.00625 3.12502 0.01338 -3.10474 -3.13606 0.02900 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000012 0.008192 0.001790 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.923778e-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 1 2 3 4 4 5 6 7 8 8 8 9 9 10 11 12 12 13 14 14 14 15 15 15 3 3 9 5 11 15 16 17 10 12 14 10 11 18 13 13 19 20 21 22 23 16 17 24 1.2917 1.2931 1.4786 1.2923 1.4312 1.5459 1.1909 1.1916 1.417 1.4218 1.5146 1.4056 1.4226 1.0941 1.418 1.4072 1.0957 1.0946 1.1036 1.1072 1.103 1.477 1.4786 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 5 4 10 10 12 3 3 10 8 8 9 4 4 9 8 8 13 11 11 12 8 8 8 21 21 22 5 5 5 16 16 17 3 3 3 4 5 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 2 9 9 11 15 12 14 14 10 11 11 9 18 18 9 13 13 13 19 19 12 20 20 21 22 23 22 23 23 16 17 24 17 24 24 124.3731 117.8575 117.768 115.2074 108.9669 118.1373 120.7123 121.1472 118.214 120.0716 121.6619 120.3145 121.2432 118.4358 119.5757 121.962 117.9701 121.5171 119.1882 119.2932 120.3841 118.4277 121.1751 111.5936 110.6957 111.5755 107.1024 108.2714 107.3972 108.6258 108.0543 109.2292 111.7743 109.8747 109.2315 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A36 A37 A38 6 7 6 16 17 16 15 15 15 1 12 1 -1 -1 -2 178.734 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.2344 179.5101 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 1 1 2 2 11 5 5 4 4 4 12 12 14 14 10 10 14 14 10 10 10 12 12 12 3 3 11 11 3 3 10 10 4 4 9 9 8 8 19 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 9 9 9 9 5 11 11 15 15 15 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 10 11 10 11 15 9 13 16 17 24 9 18 9 18 13 19 13 19 21 22 23 21 22 23 8 18 8 18 4 13 4 13 12 20 12 20 11 20 11 -23.8672 158.7221 155.7275 -21.6831 173.9165 150.3064 -37.908 131.2682 -107.293 11.4325 0.2465 -178.8054 -179.1216 1.8265 -1.0614 179.394 178.3038 -1.2408 -36.1643 83.02 -157.4361 144.4868 -96.3289 23.215 -176.4952 2.583 0.8721 179.9503 -11.7338 176.1549 170.947 -1.1643 -171.5655 7.1295 0.3464 179.0414 0.7655 -177.8932 -179.6904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.13929999999988 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195184 0.000000 1.253377 1.253501 0.000000 4.104517 2.481850 2.851982 0.000000 4.497569 2.809903 3.306596 1.250484 0.000000 6.218267 4.544037 5.398974 4.460506 3.358661 0.000000 7.783751 5.869089 6.554592 3.844466 3.358475 4.406577 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23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 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 1.13268 0.85886 0.98697 0.92253 1.16267 1.09487 1.06048 0.32514 0.28434 0.35808 1.13266 0.85887 0.98442 0.92745 0.92477 1.36233 1.03734 0.18760 0.43210 0.34835 1.15951 0.83050 0.89704 0.58785 0.97073 1.01935 0.98456 0.07817 0.15568 0.28295 1.15991 0.82999 0.91085 0.84615 0.95624 0.78747 1.12427 0.00518 0.23999 0.17558 1.16009 0.82980 0.91842 0.89111 0.90333 0.80003 1.11623 0.00981 0.23307 0.17470 1.16044 0.82956 0.95761 0.74231 0.85739 0.91192 0.94714 0.18718 0.17936 0.17023 1.16044 0.82956 0.95712 0.74039 0.84876 1.04645 0.82305 0.18579 0.15725 0.19538 1.17437 0.81399 0.76176 0.35427 0.91107 0.92244 0.77017 -0.10358 -0.29884 0.16601 1.17423 0.81383 0.76560 0.32212 0.94615 0.80955 0.88142 -0.08280 -0.03598 0.18532 1.17432 0.81393 0.75268 0.58057 0.90960 0.96177 0.76876 0.19046 0.16348 0.20733 1.17425 0.81377 0.77051 0.31630 0.86356 0.95715 0.81177 -0.04999 -0.07770 0.17784 1.17439 0.81399 0.75846 0.54742 0.90941 0.95244 0.76016 0.11621 0.16766 0.21596 1.17433 0.81403 0.75410 0.54212 0.92825 0.92552 0.78811 0.12189 0.07890 0.20902 1.17413 0.81430 0.72477 0.72277 0.88442 0.94648 0.93087 0.14305 0.24264 0.21780 1.17422 0.81396 0.74665 0.60374 0.84401 0.88192 0.96129 -0.02845 0.04135 0.12305 1.17453 0.81380 0.77840 0.29590 0.83575 0.85352 0.86883 0.20201 0.18129 0.15125 1.17454 0.81388 0.78030 0.28554 0.83316 0.92009 0.80721 0.20818 0.10853 0.21817 0.50869 0.19168 0.51729 0.22313 0.51314 0.22648 0.51179 0.25017 0.51024 0.24112 0.51289 0.25618 0.49791 0.17919 -6.0204 3.6532 0.9615 7.1074 -93.8361 -109.7051 -100.8231 -10.9593 10.7749 -3.5651 7.6187 -8.2503 0.6317 -10.9593 10.7749 -3.5651 -109.8154 30.4833 10.8299 -36.0984 -0.8681 19.5643 -6.1236 -0.7107 -5.0245 -17.4384 -4351.7786 -1514.4033 -349.0433 -91.9460 146.2597 -127.5540 -5.3449 -1.8700 -11.4261 -1112.9297 -819.5129 -300.8596 -94.4494 13.7755 38.4877 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.13929999999988 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286209 0.000000 1.291740 1.293092 0.000000 4.096779 2.601902 2.881679 0.000000 5.299485 3.557465 4.037682 1.292338 0.000000 7.712261 5.464941 6.511771 4.452806 3.481095 0.000000 8.045267 6.478975 6.946163 4.171682 3.461781 4.457172 0.000000 4.202531 4.786391 3.785148 4.290402 5.041969 8.279322 7.653217 0.000000 2.374793 2.374809 1.478560 2.466173 3.551618 6.564753 6.486278 2.448375 0.000000 2.792065 3.600734 2.475302 3.760439 4.747831 7.839866 7.581821 1.417023 1.405648 0.000000 3.640374 2.830636 2.513554 1.431191 2.300849 5.591788 5.217580 2.867711 1.422616 2.469614 0.000000 5.010008 5.007570 4.274128 3.768400 4.231280 7.513642 6.605773 1.421763 2.797298 2.435067 2.451414 0.000000 4.796666 4.223688 3.795260 2.491499 2.838970 6.182432 5.313298 2.468477 2.434493 2.826164 1.417989 1.407202 0.000000 5.161057 6.121046 5.021890 5.802788 6.534685 9.746300 9.035224 1.514633 3.839086 2.548409 4.382150 2.557972 3.857010 0.000000 6.098729 4.155398 4.907520 2.314852 1.545880 2.667730 2.669739 6.481338 4.760629 6.062931 3.655088 5.703960 4.301701 7.985223 0.000000 6.923195 4.754219 5.708998 3.413441 2.455579 1.190878 3.514090 7.417482 5.684255 6.984491 4.644230 6.637441 5.261843 8.909669 1.477028 0.000000 7.134741 5.413742 5.990321 3.219944 2.448024 3.507561 1.191569 7.049264 5.643338 6.835945 4.407988 6.095198 4.722482 8.499134 1.478610 2.447074 0.000000 2.451124 3.882480 2.648163 4.615539 5.676121 8.618844 8.536030 2.193953 2.153529 1.094143 3.445140 3.441100 3.919741 2.782586 6.913618 7.800021 7.759103 0.000000 6.082933 6.077483 5.369467 4.650622 4.919860 8.115746 6.963540 2.177440 3.892925 3.428391 3.438792 1.095655 2.165507 2.760611 6.373948 7.270154 6.592665 4.352704 0.000000 5.754115 4.894599 4.673430 2.711735 2.587850 5.787433 4.584818 3.463706 3.422970 3.920508 2.164872 2.184748 1.094613 4.740876 3.952968 4.873705 4.122164 5.013970 2.510134 0.000000 5.035933 6.199514 5.074467 6.314506 7.098007 10.156770 9.829982 2.177690 4.115386 2.740796 4.905130 3.409028 4.599500 1.103588 8.545504 9.384606 9.202352 2.589817 3.718124 5.551633 0.000000 5.405419 6.594045 5.417434 6.234703 7.055854 10.392223 9.282081 2.169156 4.298076 3.027406 4.872796 3.131723 4.378455 1.107174 8.429940 9.478447 8.833847 3.135223 3.274333 5.229956 1.778312 0.000000 6.154071 6.893909 5.887375 6.313746 6.868533 10.021386 9.265509 2.177022 4.606011 3.440160 4.899521 2.700185 4.095916 1.103007 8.364604 9.227192 8.794059 3.804153 2.473365 4.804714 1.788239 1.781217 0.000000 5.577656 3.670781 4.498560 2.348945 2.180253 3.213074 3.207567 6.629232 4.637272 6.006228 3.779768 6.048741 4.697115 8.137253 1.110428 2.128341 2.121548 6.740361 6.836045 4.559005 8.637349 8.507087 8.648638 0.000000 0.7595305 0.2525883 0.2101670 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5954 LenP2D= 19893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -807.833315461084 -807.195535506797 0.637779954287 -807.174292047059 0.021243459738 -805.783241935707 1.391050111352 -805.783254670877 -0.000012735171 -805.594382046782 0.188872624095 -806.890204714636 -1.295822667854 -799.001357457071 7.888847257566 -806.301375153415 -7.300017696345 -808.077589518164 -1.776214364748 -807.704863397295 0.372726120869 -808.172154126891 -0.467290729597 -808.205271223477 -0.033117096586 -808.210326226472 -0.005055002995 -808.212268502339 -0.001942275867 -808.212380044276 -0.000111541937 -808.212454898142 -0.000074853866 -808.212458314803 -0.000003416661 -808.212460594109 -0.000002279306 -808.212460939542 -0.000000345434 -808.212461134044 -0.000000194502 -808.212461174997 -0.000000040953 -808.212461188625 -0.000000013629 -808.212461193423 -0.000000004797 -808.212461193588 -0.000000000165 -808.212461193672 -0.000000000084 -808.212461193687 -0.000000000015 -808.212461194 27 8.059007984125e+02 -4.054769600949e+03 1.356016659062e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 4160749568 MDV= 4015778117 LenX= 4015778117 LenY= 4015743820 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36859753e+00 1.43726221e+00 3.78293124e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.034990562 -0.034417309 -0.008551277 0.051814301 -0.006145239 0.019447234 -0.006794718 0.001204804 -0.002961000 -0.004979270 0.000376593 0.032927634 0.007086166 0.001747295 -0.041411517 0.027865713 -0.038682833 -0.045013252 0.025370324 0.063066404 0.005757664 -0.011018882 -0.000817690 -0.005279661 -0.016515317 0.014371713 -0.004060254 -0.009135021 -0.002086010 -0.001486425 -0.014124938 0.008747743 0.004675569 0.007514757 0.007437208 0.002872390 0.001210403 0.010648825 0.001614052 -0.005831902 0.000785511 -0.005770001 0.020843462 -0.004668424 0.004619321 -0.017443622 0.035916772 0.038091300 -0.012983439 -0.056580304 -0.005398294 0.002080677 -0.006419706 0.000583064 -0.002651330 0.004565829 -0.001891786 0.005628523 0.001867625 0.001469548 -0.004237560 -0.004505793 -0.001741059 -0.007377755 -0.000069566 0.003595975 -0.001845535 0.005038210 -0.000800818 0.000515526 -0.001381659 0.008711594 0.063066404 0.019025355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -808.244158938580 -808.244180472508 -0.000021533928 -808.244180122984 0.000000349524 -808.244180463255 -0.000000340271 -808.244180782232 -0.000000318978 -808.244180883031 -0.000000100799 -808.244180885969 -0.000000002939 -808.244180886647 -0.000000000678 -808.244180886706 -0.000000000059 -808.244180886708 -0.000000000001 -808.244180887 10 8.045341367674e+02 -3.974177967245e+03 1.316695927208e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 4160749568 MDV= 4015778117 LenX= 4015778117 LenY= 4015743820 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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23 H 1S 2S 24 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 N 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 1.13277 0.85881 0.99271 0.93165 1.07834 1.19592 1.00755 0.30368 0.36153 0.33295 1.13280 0.85877 0.99615 0.93228 0.90669 1.28366 1.08276 0.20383 0.40733 0.37053 1.15965 0.83049 0.89325 0.64926 0.94890 0.99507 0.96803 0.08200 0.18860 0.26739 1.16001 0.82994 0.91378 0.82912 0.91884 0.90590 1.00628 0.01078 0.21665 0.25079 1.16025 0.82979 0.92518 0.92618 0.85726 0.89765 0.99601 0.01183 0.23338 0.23555 1.16052 0.82952 0.96291 0.76178 0.90278 0.84325 0.93857 0.18675 0.20358 0.17807 1.16051 0.82953 0.96233 0.76118 0.82729 0.98552 0.87305 0.20212 0.17177 0.19716 1.17445 0.81401 0.76321 0.39463 0.91695 0.89513 0.74942 -0.13477 -0.22288 0.16280 1.17437 0.81384 0.76594 0.38173 0.95009 0.78902 0.83748 -0.13443 -0.05173 0.19050 1.17436 0.81397 0.75324 0.58910 0.91998 0.93626 0.76573 0.17244 0.15378 0.20888 1.17433 0.81393 0.76758 0.37036 0.84614 0.92952 0.81964 -0.03899 0.01871 0.19039 1.17442 0.81402 0.75642 0.56648 0.91263 0.92911 0.76226 0.07457 0.16802 0.22924 1.17439 0.81403 0.75772 0.54841 0.94728 0.91371 0.75020 0.09046 0.07580 0.19632 1.17417 0.81434 0.72326 0.73681 0.86831 0.93964 0.93203 0.13931 0.23902 0.22701 1.17432 0.81398 0.74111 0.63601 0.83137 0.91050 0.89483 -0.01228 0.08197 0.07817 1.17459 0.81390 0.78337 0.30968 0.85039 0.80704 0.86558 0.17129 0.20913 0.13821 1.17461 0.81393 0.78525 0.30428 0.81053 0.88809 0.82203 0.21177 0.11332 0.19835 0.50590 0.20209 0.51293 0.23586 0.50751 0.21876 0.50770 0.25197 0.50412 0.24496 0.50902 0.25704 0.49218 0.18941 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 O O N N N N N C C C C C C C C C C H H H H H H H -0.195923 -0.174794 0.017340 -0.042080 -0.073076 0.032266 0.029546 0.487042 0.283202 -0.487747 0.108396 -0.387172 -0.268322 -0.793911 -0.149979 -0.123185 -0.122150 0.292009 0.251209 0.273730 0.240337 0.250925 0.233935 0.318403 0.00000 -2.72897541e+00 1.26560285e+00 -1.28126795e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9364 3.2168 -0.3257 7.6529 -97.1521 -109.0249 -104.0727 -14.6027 10.5937 -4.3979 6.2645 -5.6083 -0.6561 -14.6027 10.5937 -4.3979 -172.8756 26.0348 5.6778 -23.5161 0.1522 13.4937 -17.8303 -6.4766 -29.9820 -29.3526 -5087.7118 -1507.0214 -457.5133 -253.0063 133.2979 -260.0371 17.7965 -55.0661 18.8549 -1159.5626 -1026.9955 -330.5730 -100.6439 -23.9817 -66.1638 0 -808.2441809 7.433E-9 1.778E-5 4.6574839,-4.1696632,-0.4878207,-10.8567331,7.8761784,-3.2697011 C01 [X(C10H7N5O2)] -2.7289754 1.2656029 -0.1281268 @ 0.000008829 0.000000769 -0.000000053 0.000008656 0.000007534 0.000005083 -0.000017722 0.000012690 0.000003767 -0.000026545 0.000027909 -0.000040246 -0.000030680 -0.000008026 0.000020643 0.000015709 -0.000001294 -0.000012553 0.000003658 0.000020889 0.000012725 0.000000620 0.000003658 -0.000006947 -0.000026691 -0.000053016 0.000004317 0.000028068 0.000003757 0.000019274 0.000076443 0.000012040 0.000009633 -0.000007356 0.000010921 -0.000001303 -0.000015474 -0.000005519 -0.000003983 -0.000004906 -0.000000034 0.000006129 0.000030494 0.000020121 0.000004705 -0.000035791 -0.000023100 0.000021048 -0.000016472 -0.000016494 -0.000018847 -0.000007792 0.000005745 -0.000005214 0.000002079 -0.000004603 -0.000010170 0.000011761 -0.000004548 -0.000002232 -0.000001453 0.000000195 -0.000005320 0.000002143 -0.000001419 -0.000002265 -0.000002009 -0.000001074 -0.000004165 0.000004430 -0.000007104 0.000005974 222.13929999999988 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000022428 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H7N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.13929999999988 0 1 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31122.inp" -scrdir="/scratch/" chk=000022428-Freq.chk nprocshared=8 mem=31GB #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 000022428 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000074 0.000023 0.059250 0.012867 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.592227e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1044.7036836490 184 436 184 59 59 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 24 24 24 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 0 222.13929999999988 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286209 0.000000 1.291740 1.293091 0.000000 4.096778 2.601902 2.881678 0.000000 5.299485 3.557464 4.037682 1.292339 0.000000 7.712261 5.464941 6.511772 4.452807 3.481096 0.000000 8.045267 6.478975 6.946164 4.171683 3.461782 4.457172 0.000000 4.202531 4.786392 3.785149 4.290402 5.041969 8.279323 7.653217 0.000000 2.374793 2.374809 1.478560 2.466173 3.551618 6.564754 6.486279 2.448376 0.000000 2.792065 3.600735 2.475302 3.760438 4.747831 7.839867 7.581821 1.417024 1.405648 0.000000 3.640373 2.830636 2.513554 1.431191 2.300849 5.591789 5.217580 2.867711 1.422616 2.469613 0.000000 5.010007 5.007570 4.274128 3.768400 4.231280 7.513642 6.605773 1.421762 2.797298 2.435066 2.451414 0.000000 4.796666 4.223688 3.795261 2.491499 2.838971 6.182433 5.313299 2.468477 2.434493 2.826164 1.417990 1.407201 0.000000 5.161057 6.121047 5.021891 5.802789 6.534686 9.746300 9.035224 1.514633 3.839087 2.548409 4.382150 2.557972 3.857010 0.000000 6.098729 4.155397 4.907519 2.314852 1.545880 2.667730 2.669740 6.481338 4.760629 6.062931 3.655088 5.703960 4.301701 7.985224 0.000000 6.923195 4.754219 5.708998 3.413442 2.455579 1.190878 3.514090 7.417482 5.684256 6.984491 4.644231 6.637442 5.261844 8.909670 1.477028 0.000000 7.134740 5.413742 5.990320 3.219944 2.448024 3.507561 1.191570 7.049263 5.643338 6.835945 4.407988 6.095198 4.722482 8.499134 1.478609 2.447074 0.000000 2.451124 3.882480 2.648163 4.615538 5.676121 8.618844 8.536031 2.193954 2.153529 1.094144 3.445140 3.441100 3.919741 2.782587 6.913618 7.800021 7.759103 0.000000 6.082933 6.077483 5.369467 4.650623 4.919860 8.115747 6.963541 2.177440 3.892925 3.428391 3.438792 1.095655 2.165507 2.760611 6.373949 7.270154 6.592665 4.352704 0.000000 5.754114 4.894599 4.673430 2.711735 2.587850 5.787433 4.584818 3.463706 3.422970 3.920507 2.164872 2.184749 1.094613 4.740877 3.952968 4.873706 4.122164 5.013970 2.510134 0.000000 5.035934 6.199515 5.074468 6.314506 7.098008 10.156770 9.829982 2.177690 4.115386 2.740796 4.905130 3.409028 4.599500 1.103588 8.545505 9.384606 9.202352 2.589817 3.718124 5.551634 0.000000 5.405419 6.594045 5.417434 6.234702 7.055854 10.392224 9.282081 2.169156 4.298075 3.027406 4.872796 3.131722 4.378454 1.107174 8.429940 9.478447 8.833846 3.135223 3.274333 5.229956 1.778312 0.000000 6.154071 6.893910 5.887375 6.313746 6.868533 10.021387 9.265509 2.177022 4.606012 3.440160 4.899521 2.700185 4.095916 1.103007 8.364604 9.227192 8.794059 3.804154 2.473365 4.804714 1.788239 1.781218 0.000000 5.577655 3.670781 4.498560 2.348945 2.180253 3.213074 3.207568 6.629233 4.637272 6.006228 3.779769 6.048742 4.697116 8.137253 1.110428 2.128341 2.121547 6.740361 6.836046 4.559006 8.637350 8.507087 8.648638 0.000000 C10H7N5O2 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 0 222.13929999999988 AuxInfo=1/0/N:14,12,13,10,16,17,8,15,11,9,6,7,5,4,3,1,2/E:(5,6)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.2,6.2,7.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1,17.1/rA:24O1O1NN2N2N1N1C3C3C3C3C3C3CCC2C2HHHHHHH/rB:;s1s2;;s4;;;;s3;s8s9;s4s9;s8;s11s12;s8;s5;s6s15;s7s15;s10;s12;s13;s14;s14;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7595304 0.2525883 0.2101670 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= 6786 NPrTT= 35889 LenC2= 5954 LenP2D= 19893. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.18D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 178 178 178 178 178 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -807.853098143601 -807.898349601359 -0.045251457758 -806.511152412576 1.387197188783 -807.859661432864 -1.348509020288 -808.012703177840 -0.153041744977 -808.045710105086 -0.033006927246 -808.084371774023 -0.038661668937 -808.239127447880 -0.154755673857 -808.241400015013 -0.002272567132 -808.243424109929 -0.002024094917 -808.244137253904 -0.000713143975 -808.244181768029 -0.000044514125 -808.244187182966 -0.000005414936 -808.244178265885 0.000008917081 -808.244163922572 0.000014343313 -808.244178166987 -0.000014244415 -808.244178992974 -0.000000825986 -808.244179005661 -0.000000012688 -808.244179031375 -0.000000025714 -808.244179034229 -0.000000002854 -808.244179034757 -0.000000000528 -808.244179034765 -0.000000000008 -808.244179034785 -0.000000000020 -808.244179035 23 8.045341868308e+02 -3.974177988094e+03 1.316695938579e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137472. IVT= 123042 IEndB= 123042 NGot= 4160749568 MDV= 4015777817 LenX= 4015777817 LenY= 4015743520 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 4160749140 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021812. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.83D-15 1.33D-09 XBig12= 7.68D+02 1.08D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.83D-15 1.33D-09 XBig12= 9.88D+02 7.09D+00. 72 vectors produced by pass 2 Test12= 9.83D-15 1.33D-09 XBig12= 2.38D+00 2.29D-01. 72 vectors produced by pass 3 Test12= 9.83D-15 1.33D-09 XBig12= 2.49D-03 7.27D-03. 65 vectors produced by pass 4 Test12= 9.83D-15 1.33D-09 XBig12= 8.04D-07 7.97D-05. 17 vectors produced by pass 5 Test12= 9.83D-15 1.33D-09 XBig12= 9.60D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 9.83D-15 1.33D-09 XBig12= 1.26D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 373 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 163.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.711 2.831 155.389 6.377 -0.738 89.616 498.730 -13.890 339.301 49.225 -5.882 175.443 (Enter /mnt/data/applications/G09/g09/l716.exe) PT879.500S 2017-04-30T13:40:55.000+02:00 -18.82187 -18.81804 -14.22947 -14.10560 -14.10532 -14.05549 -14.05137 -10.03990 -10.00580 -9.99928 -9.98793 -9.98342 -9.97196 -9.96194 -9.96077 -9.95865 -9.92899 -1.12784 -1.00954 -0.97257 -0.88000 -0.86803 -0.85174 -0.80144 -0.77299 -0.74698 -0.69374 -0.67310 -0.62613 -0.59213 -0.56302 -0.55225 -0.51923 -0.50643 -0.49475 -0.48678 -0.47852 -0.45741 -0.44397 -0.43601 -0.41753 -0.40734 -0.39579 -0.37584 -0.36874 -0.35860 -0.35637 -0.34626 -0.33781 -0.33696 -0.33131 -0.32269 -0.32152 -0.28765 -0.28607 -0.27588 -0.27135 -0.25772 -0.23098 -0.16314 -0.14606 -0.08149 -0.08012 -0.06699 -0.05798 -0.03327 -0.01913 0.02834 0.04435 0.05217 0.06833 0.07952 0.10015 0.10134 0.10928 0.11473 0.12080 0.13007 0.13466 0.13667 0.15227 0.16048 0.17188 0.18198 0.19274 0.20466 0.20912 0.21478 0.23681 0.23761 0.24838 0.25578 0.27264 0.28202 0.28766 0.29360 0.29823 0.30396 0.31256 0.32306 0.33498 0.34296 0.34557 0.35023 0.36098 0.36272 0.36497 0.37788 0.38644 0.39422 0.39860 0.43078 0.44069 0.44337 0.45071 0.46640 0.46729 0.48608 0.50397 0.50813 0.52180 0.55000 0.56662 0.57439 0.57671 0.58339 0.58727 0.60367 0.61227 0.61790 0.63610 0.64196 0.65039 0.68520 0.70166 0.71476 0.73105 0.75438 0.76774 0.80591 0.81231 0.83730 0.85116 0.86730 0.88129 0.91731 0.93257 0.94474 0.97162 0.99454 1.00380 1.02021 1.05525 1.06127 1.10092 1.14408 1.22214 1.25189 1.25664 1.26832 1.27460 1.32354 1.33183 1.39936 1.42544 1.54076 1.70728 22.22790 22.34904 22.49752 22.53063 22.53759 22.57008 22.59296 22.62287 22.64698 22.73069 31.31472 31.34142 31.43958 31.44914 31.48949 41.43098 41.52531 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 O O N N N N N C C C C C C C C C C H H H H H H H -0.195930 -0.174787 0.017375 -0.042067 -0.073102 0.032273 0.029581 0.487009 0.283235 -0.487814 0.108451 -0.387070 -0.268445 -0.793905 -0.149944 -0.123195 -0.122202 0.292054 0.251154 0.273737 0.240339 0.250922 0.233934 0.318398 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 N N N N N C C C C C C C C C C -0.195930 -0.174787 0.017375 -0.042067 -0.073102 0.032273 0.029581 0.487009 0.283235 -0.195760 0.108451 -0.135916 0.005292 -0.068711 0.168454 -0.123195 -0.122202 0.00000 -2.64549080e+00 -1.43411740e+00 -9.70384455e-02 2.44710630e+02 2.83051517e+00 1.55388881e+02 6.37725078e+00 -7.37795113e-01 8.96159857e+01 -8.0277 -2.9323 -1.8415 0.0007 0.0008 0.0009 16.7764 39.0337 41.4414 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7442 39.0259 41.4049 53.4605 63.5277 90.1946 110.3477 138.2598 158.4282 196.2747 224.8755 267.2436 285.4041 321.4970 358.3082 363.5681 373.8790 400.3525 450.0934 490.1549 506.3021 528.1930 564.3090 568.0750 643.2286 660.4781 670.9482 733.0241 740.7179 777.5435 837.1032 892.0975 900.9619 917.5497 931.0609 976.9107 1005.2347 1013.6328 1048.2760 1064.5625 1147.6453 1189.6509 1200.3802 1223.8965 1227.3275 1270.2408 1281.8945 1353.2491 1371.1727 1402.7286 1403.9865 1423.7180 1467.1880 1473.4036 1480.3528 1563.8836 1613.2102 2207.6964 2216.5204 2979.9674 2984.1532 3067.1850 3098.8314 3143.4447 3167.3397 3170.2511 10.4639 3.2774 1.2658 9.1106 9.7562 6.3612 10.1219 7.3904 6.0895 5.7828 5.8049 9.4178 7.2528 5.4787 6.8872 7.4772 5.1641 4.7747 6.1669 5.4206 8.2513 7.7170 10.5410 4.2658 6.8771 7.2034 5.3266 7.9265 5.6644 6.7495 1.4171 7.5867 4.2713 1.4579 4.8956 1.3741 1.4672 3.4929 1.6337 2.9678 1.4074 2.5004 6.2728 1.5399 2.3241 1.6336 1.4034 6.6146 5.3103 1.5571 3.7709 4.8748 1.1377 1.0737 2.6667 6.4387 6.9347 12.5934 12.5991 1.0813 1.0395 1.0943 1.1003 1.0893 1.0940 1.0945 0.0017 0.0029 0.0013 0.0153 0.0232 0.0305 0.0726 0.0832 0.0901 0.1313 0.1730 0.3963 0.3481 0.3336 0.5210 0.5823 0.4253 0.4509 0.7361 0.7673 1.2462 1.2685 1.9777 0.8111 1.6764 1.8514 1.4128 2.5094 1.8311 2.4042 0.5851 3.5574 2.0428 0.7232 2.5004 0.7726 0.8735 2.1145 1.0578 1.9817 1.0922 2.0850 5.3253 1.3590 2.0626 1.5530 1.3587 7.1369 5.8824 1.8051 4.3794 5.8218 1.4429 1.3733 3.4431 9.2780 10.6331 36.1636 36.4699 5.6576 5.4540 6.0657 6.2251 6.3415 6.4661 6.4810 2.4323 1.0015 0.5965 1.4576 1.9412 0.8446 3.1556 2.9135 1.9006 5.1679 1.4431 5.2727 0.5562 1.1314 3.8989 2.0185 1.0329 1.4632 0.4783 10.9487 1.7622 12.0815 3.5277 7.5367 10.8020 2.8513 0.8829 9.6506 7.5497 1.3141 42.3909 3.9410 6.0621 12.5360 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