Gaussian 09 GINC-KIMIK2079 CBGUSER 000270929 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.18349999999987 0 1 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16732.inp" -scrdir="/scratch/" chk=000270929.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 12 13 14 14 14 15 15 15 11 15 12 4 8 10 12 17 9 10 8 13 11 13 9 11 16 14 18 19 20 21 22 23 24 1.7374 1.7994 1.2057 1.3896 1.4057 1.4387 1.4504 1.0359 1.4053 1.3352 1.3704 1.356 1.3507 1.3823 1.4455 1.4144 1.084 1.4962 1.1025 1.0999 1.1048 1.1006 1.0988 1.0991 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 4 4 8 3 3 12 9 8 11 3 3 6 5 5 8 3 3 5 1 1 7 2 2 4 6 6 7 12 12 12 19 19 20 1 1 1 22 22 23 1 3 3 3 4 4 4 5 6 7 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 15 8 10 10 12 17 17 10 13 13 6 9 9 8 11 11 5 16 16 7 9 9 4 14 14 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 104.512 127.07 125.5874 106.9522 118.2708 111.6868 118.032 106.6627 113.3975 119.0991 130.229 104.9173 124.7928 110.0864 134.0082 115.9054 111.291 121.4596 127.2465 120.5786 119.2254 120.1959 121.0894 126.327 112.3516 126.606 117.3898 116.0042 113.2932 109.9657 111.9923 106.7867 107.8278 106.628 112.0033 111.9518 107.9674 107.0943 108.9007 108.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 11 11 11 8 8 10 10 4 4 10 10 4 4 8 8 3 3 17 17 10 10 9 9 13 13 8 8 13 13 11 11 3 3 6 6 5 5 8 8 2 2 2 4 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 11 11 15 15 15 4 4 4 4 8 8 8 8 10 10 10 10 12 12 12 12 9 9 10 10 8 8 13 13 11 11 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 14 7 9 22 23 24 12 17 12 17 6 9 6 9 5 16 5 16 2 14 2 14 8 11 3 16 3 9 7 18 1 9 6 18 5 11 5 11 1 7 1 7 19 20 21 19 20 21 -0.0112 -179.8868 60.4303 -59.8804 -179.68 95.9808 -46.0305 -75.8955 142.0932 6.7943 -175.9941 179.8943 -2.8942 176.2182 -4.3506 2.9876 -177.5812 17.7361 -167.4624 157.3486 -27.8499 -0.2266 179.7198 -1.6772 178.9323 177.4187 0.7002 -0.4232 179.5873 -179.6503 0.2241 -0.0221 179.9675 2.0163 -177.9408 179.4241 -0.533 -0.0373 -179.9134 179.9067 0.0306 128.0148 8.6115 -109.7524 -46.4584 -165.8617 75.7744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 144 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= 6328 NPrTT= 32219 LenC2= 5620 LenP2D= 18648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.99D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00213 0.00378 0.00619 0.01200 0.01406 0.01584 0.01687 0.01700 0.01726 0.01962 0.02097 0.02184 0.02829 0.03571 0.04558 0.05150 0.07087 0.07656 0.10003 0.10432 0.12283 0.15263 0.15638 0.15968 0.16001 0.16019 0.16049 0.16129 0.16324 0.21036 0.22004 0.22861 0.23179 0.24504 0.24615 0.24880 0.25001 0.25054 0.25259 0.25537 0.27412 0.28483 0.32535 0.33195 0.33447 0.33635 0.33701 0.33798 0.33868 0.34044 0.34627 0.35577 0.36221 0.38596 0.41353 0.41828 0.41997 0.45317 0.46954 0.47667 0.49911 0.52087 0.53763 0.55927 0.93724 RFO step: Lambda=-2.14910934D-09. 1 2 0.00020292 0.00000004 0.00000011 0.00000011 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 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 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 3.41203 3.55788 2.37241 2.62999 2.65415 2.66508 2.67037 1.93209 2.66601 2.52977 2.56413 2.58194 2.58009 2.58984 2.69837 2.68489 2.05463 2.87585 2.06628 2.08498 2.08277 2.08655 2.07572 2.07570 2.08046 1.74429 2.20044 2.20745 1.86856 2.10472 2.02702 2.11854 1.82663 1.94938 2.07958 2.24090 1.82415 2.21772 1.93881 2.32707 2.01730 1.96621 2.11802 2.19889 2.09993 2.10340 2.07985 2.12795 2.17261 1.98253 2.22246 2.03425 2.02648 1.98280 1.90316 1.89675 1.90398 1.89739 1.87694 1.91606 1.91487 1.83543 1.91574 1.94033 1.93992 -0.00664 3.13575 1.05612 -1.05056 -3.13826 1.65748 -1.21505 -1.34335 2.06731 0.12054 -3.05041 -3.13934 -0.02711 3.04669 -0.08268 0.02399 -3.10538 0.14966 -3.00623 3.00794 -0.14795 -0.00883 3.13662 -0.00930 3.11940 3.11956 0.01359 -0.00883 3.13347 -3.13511 0.00569 -0.00026 3.14063 0.02286 -3.12184 3.13561 -0.00909 -0.00631 3.13607 3.13927 -0.00153 2.96365 0.83610 -1.20506 -0.16322 -2.29077 1.95125 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00011 0.00010 0.00012 0.00012 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00004 0.00006 0.00004 0.00008 0.00010 0.00008 0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00009 -0.00015 -0.00003 -0.00003 -0.00003 0.00013 0.00017 0.00007 0.00011 -0.00003 0.00003 0.00002 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00001 -0.00003 -0.00004 -0.00008 0.00006 0.00000 -0.00001 0.00000 0.00012 0.00006 -0.00003 -0.00013 -0.00010 0.00015 -0.00007 0.00003 -0.00009 -0.00004 -0.00004 0.00001 0.00019 -0.00005 0.00012 -0.00012 0.00024 0.00024 0.00026 0.00028 0.00028 0.00030 0.00008 -0.00005 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00011 -0.00013 -0.00004 -0.00004 -0.00004 0.00024 0.00027 0.00019 0.00023 -0.00001 0.00004 0.00003 0.00007 0.00000 -0.00001 -0.00003 -0.00005 0.00005 -0.00003 0.00001 -0.00007 0.00007 0.00000 -0.00002 -0.00001 0.00013 0.00007 -0.00005 -0.00012 -0.00009 0.00015 -0.00006 0.00001 -0.00009 -0.00003 -0.00005 0.00001 0.00020 -0.00005 0.00012 -0.00013 0.00028 0.00030 0.00030 0.00036 0.00038 0.00037 3.41210 3.55783 2.37241 2.63001 2.65414 2.66507 2.67036 1.93209 2.66603 2.52977 2.56412 2.58194 2.58007 2.58985 2.69838 2.68487 2.05462 2.87584 2.06628 2.08497 2.08278 2.08655 2.07572 2.07570 2.08047 1.74432 2.20044 2.20747 1.86855 2.10474 2.02699 2.11855 1.82663 1.94939 2.07958 2.24089 1.82417 2.21772 1.93879 2.32709 2.01730 1.96622 2.11803 2.19886 2.09992 2.10340 2.07986 2.12795 2.17261 1.98253 2.22245 2.03425 2.02648 1.98279 1.90317 1.89676 1.90396 1.89739 1.87693 1.91607 1.91489 1.83545 1.91573 1.94032 1.93990 -0.00652 3.13562 1.05608 -1.05060 -3.13830 1.65771 -1.21478 -1.34316 2.06754 0.12053 -3.05038 -3.13931 -0.02703 3.04669 -0.08270 0.02396 -3.10543 0.14971 -3.00625 3.00795 -0.14802 -0.00875 3.13662 -0.00933 3.11939 3.11969 0.01366 -0.00888 3.13334 -3.13521 0.00584 -0.00032 3.14064 0.02277 -3.12187 3.13557 -0.00907 -0.00612 3.13602 3.13939 -0.00166 2.96393 0.83640 -1.20477 -0.16286 -2.29039 1.95162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.000814 0.000203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.872053e-09 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 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 12 13 14 14 14 15 15 15 11 15 12 4 8 10 12 17 9 10 8 13 11 13 9 11 16 14 18 19 20 21 22 23 24 1.8056 1.8827 1.2554 1.3917 1.4045 1.4103 1.4131 1.0224 1.4108 1.3387 1.3569 1.3663 1.3653 1.3705 1.4279 1.4208 1.0873 1.5218 1.0934 1.1033 1.1022 1.1042 1.0984 1.0984 1.1009 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 4 4 8 3 3 12 9 8 11 3 3 6 5 5 8 3 3 5 1 1 7 2 2 4 6 6 7 12 12 12 19 19 20 1 1 1 22 22 23 1 3 3 3 4 4 4 5 6 7 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 15 8 10 10 12 17 17 10 13 13 6 9 9 8 11 11 5 16 16 7 9 9 4 14 14 7 18 18 19 20 21 20 21 21 22 23 24 23 24 24 99.9407 126.0761 126.4779 107.0603 120.5918 116.1396 121.3833 104.6581 111.6913 119.1514 128.3942 104.5161 127.0662 111.0855 133.3312 115.583 112.6555 121.3535 125.9868 120.3174 120.5162 119.1664 121.9226 124.4815 113.5904 127.3374 116.554 116.1085 113.606 109.043 108.6755 109.0901 108.7123 107.5405 109.7819 109.7142 105.1626 109.7637 111.173 111.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 11 11 11 8 8 10 10 4 4 10 10 4 4 8 8 3 3 17 17 10 10 9 9 13 13 8 8 13 13 11 11 3 3 6 6 5 5 8 8 2 2 2 4 4 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 11 11 15 15 15 4 4 4 4 8 8 8 8 10 10 10 10 12 12 12 12 9 9 10 10 8 8 13 13 11 11 13 13 9 9 9 9 11 11 11 11 14 14 14 14 14 7 9 22 23 24 12 17 12 17 6 9 6 9 5 16 5 16 2 14 2 14 8 11 3 16 3 9 7 18 1 9 6 18 5 11 5 11 1 7 1 7 19 20 21 19 20 -0.3803 179.6654 60.5115 -60.1924 -179.809 94.9665 -69.617 -76.9681 118.4484 6.9065 -174.7759 -179.8707 -1.553 174.5625 -4.7375 1.3748 -177.9252 8.575 -172.2442 172.3422 -8.477 -0.5057 179.7153 -0.533 178.7282 178.7378 0.7789 -0.5062 179.5344 -179.6288 0.3261 -0.0149 179.9447 1.3099 -178.8684 179.6575 -0.5208 -0.3616 179.6836 179.8671 -0.0878 169.8045 47.9051 -69.0451 -9.352 -131.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.18349999999987 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 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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 H 1S|2S|17 H 1S|2S|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 0.74103 1.22737 0.97745 1.00745 1.08856 0.81054 1.79056 1.79878 1.80797 0.21146 0.21028 0.20916 0.60837 0.71247 0.82466 0.26359 0.52725 0.83107 1.13246 0.85920 0.97705 0.83181 1.27560 1.04532 1.08671 0.41057 0.29771 0.25812 1.15921 0.83103 0.83007 0.70253 0.91551 0.99047 1.15821 0.10731 0.08802 0.38795 1.15932 0.83099 0.83753 0.76353 0.87226 1.10398 1.07394 0.12177 0.30668 0.27866 1.15980 0.83027 0.88983 0.75959 0.97096 1.05968 0.87844 0.02677 0.19670 0.26462 1.15973 0.83038 0.88560 0.72342 1.05308 0.99344 0.88839 0.13255 0.06778 0.28156 1.15970 0.83037 0.88010 0.74785 1.09827 0.95003 0.89329 0.20785 -0.07183 0.30290 1.17429 0.81411 0.76657 0.25251 0.85657 0.89553 0.82773 0.05688 0.01872 0.19578 1.17425 0.81399 0.75750 0.36294 0.91511 0.84930 0.85828 -0.13228 0.09255 0.19175 1.17449 0.81413 0.78644 0.43652 0.89251 0.83420 0.81360 0.10843 0.11121 0.19680 1.17433 0.81394 0.75512 0.64795 0.91336 0.89619 0.79648 0.09810 0.03198 0.24479 1.17458 0.81413 0.80469 0.21556 0.87758 0.80012 0.80425 0.06549 0.11578 0.06785 1.17447 0.81423 0.78201 0.48080 0.82971 0.95650 0.76333 0.20621 0.15539 0.20757 1.17414 0.81432 0.72529 0.71894 0.88865 0.92583 0.94776 0.16764 0.20232 0.23078 1.17418 0.81436 0.72667 0.80855 0.86575 0.91514 0.96110 0.17336 0.16625 0.25928 0.50915 0.20976 0.48613 0.18460 0.51066 0.24486 0.50537 0.24356 0.50193 0.23128 0.50413 0.24072 0.50514 0.21356 0.50481 0.21209 0.50586 0.24053 -2.1824 -2.7223 -2.4061 4.2383 -69.8431 -99.6470 -95.9773 1.7669 11.7181 -2.4812 18.6460 -11.1579 -7.4882 1.7669 11.7181 -2.4812 -55.3278 -73.5351 -56.6113 -32.9740 -44.5520 -23.6529 -8.6968 -26.1539 -22.9025 8.1730 -3720.9850 -852.4933 -323.1019 87.8865 -59.6275 -114.0946 -27.5447 -220.6060 -6.2311 -933.7389 -816.5720 -207.2218 -7.1471 -68.6463 -1.7842 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.18349999999987 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918639 0.000000 5.039342 2.793468 0.000000 6.404672 2.334321 1.391729 0.000000 3.347833 4.241120 2.288123 3.621055 0.000000 4.671594 4.216064 2.486160 3.070206 3.651853 0.000000 2.759162 5.948968 4.084726 5.159763 3.774913 2.452833 0.000000 4.100277 3.625257 1.404516 2.492322 2.340674 1.356878 2.704465 0.000000 2.807836 4.394670 2.239863 3.597155 1.410794 2.493125 2.402805 1.427915 0.000000 4.630888 3.292121 1.410302 2.501925 1.338697 3.591259 4.512980 2.263595 2.176759 0.000000 1.805567 5.559665 3.564246 4.850543 2.599982 2.866197 1.365322 2.410327 1.420783 3.584039 0.000000 7.186946 1.255424 2.436283 1.413096 4.410654 3.863182 5.944915 3.411581 4.455927 3.292723 5.669831 0.000000 4.032624 5.342979 3.618507 4.400853 4.111677 1.366305 1.370485 2.253516 2.725688 4.453530 2.359085 5.153391 0.000000 8.617826 2.460759 3.761181 2.456430 5.870361 4.849071 7.141362 4.676470 5.857218 4.698397 7.023722 1.521832 6.170976 0.000000 1.882749 8.205933 6.388037 7.667045 5.070076 5.313023 2.899672 5.196990 4.196543 6.263673 2.824624 8.432884 4.248696 9.775591 0.000000 5.508388 3.366898 2.183291 2.811156 2.164431 4.580304 5.596894 3.295397 3.238522 1.087261 4.624633 3.395440 5.519283 4.687073 7.225622 0.000000 6.894820 3.248015 2.058160 1.022420 4.270519 3.220232 5.447430 2.920628 4.123108 3.210252 5.282935 2.132358 4.560348 2.612407 8.055881 3.512330 0.000000 4.854639 6.059175 4.548245 5.138965 5.204354 2.097164 2.095885 3.250565 3.818578 5.494906 3.325859 5.810117 1.093428 6.650006 4.698731 6.544333 5.178799 0.000000 8.910820 3.362273 3.942365 2.551891 6.148809 4.976923 7.355114 4.870989 6.110662 4.943824 7.278805 2.208629 6.327283 1.103321 10.050841 4.927231 2.274079 6.765880 0.000000 9.323318 2.725855 4.485570 3.244883 6.416343 5.839485 8.047043 5.529519 6.590759 5.190576 7.819725 2.150639 7.152061 1.102156 10.579120 4.969215 3.500106 7.676300 1.796521 0.000000 8.903121 2.842347 4.317235 3.120137 6.437250 4.877161 7.184994 4.968284 6.223783 5.386132 7.247577 2.147383 6.114777 1.104157 9.895035 5.523678 3.242628 6.440583 1.793918 1.779730 0.000000 2.480142 8.502785 6.459734 7.685917 5.369080 5.165283 2.783868 5.212423 4.374136 6.477745 3.001146 8.572505 4.025855 9.835894 1.098422 7.475448 7.938888 4.347550 10.000680 10.707818 9.947776 0.000000 2.479209 7.985266 6.459791 7.663380 5.359159 5.165533 2.783421 5.206671 4.367490 6.470342 2.997154 8.285656 4.027101 9.595184 1.098414 7.462465 8.097576 4.351057 9.950380 10.401665 9.603224 1.796941 0.000000 2.416839 9.086103 7.298991 8.616655 5.761873 6.384201 3.992323 6.179495 5.068885 7.027485 3.772792 9.373494 5.347151 10.754266 1.100933 7.924269 9.034438 5.789876 11.046484 11.519947 10.905706 1.814425 1.814162 0.000000 1.4160222 0.2769210 0.2475516 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= 169 169 169 169 169 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 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= 6328 NPrTT= 32219 LenC2= 5623 LenP2D= 18627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.99D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1056.05726247504 -1055.87956783751 0.177694637526 -1056.26511806700 -0.385550229494 -1056.30392977444 -0.038811707432 -1056.33410633896 -0.030176564529 -1056.33946728188 -0.005360942920 -1056.33972926195 -0.000261980068 -1056.33976575059 -0.000036488638 -1056.33977571815 -0.000009967560 -1056.33983025543 -0.000054537280 -1056.33982988255 0.000000372884 -1056.33983046218 -0.000000579634 -1056.33983055303 -0.000000090845 -1056.33983060284 -0.000000049811 -1056.33983060416 -0.000000001324 -1056.33983060424 -0.000000000077 -1056.33983060424 -0.000000000001 -1056.33983060 17 1.052730596321e+03 -4.588356727601e+03 1.425766020588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.58606567e-01 -1.07103296e+00 -9.46645264e-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 16 8 7 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006259419 0.042564936 -0.001107143 0.010785116 0.039591987 0.057096148 0.012686620 0.015873479 0.005949800 -0.006014513 -0.017123908 0.001088795 0.004491011 0.007891822 0.003438732 -0.014181934 0.006488262 -0.004562769 -0.005776311 -0.020332845 -0.000083947 0.016100066 0.000822100 0.002839727 -0.025592687 -0.004920167 -0.006691741 0.002388696 -0.024817710 -0.002596357 -0.011683203 -0.006207310 -0.002950330 0.001757819 -0.028025380 -0.058908630 0.010011127 0.003208595 0.002640840 -0.019406533 -0.007173764 0.002234660 0.017845349 -0.025302425 0.006539230 -0.001157677 0.001234842 -0.000459366 -0.003674678 0.007375547 0.001464216 -0.001398248 0.006006545 -0.000737829 0.002696704 0.000763615 -0.003874845 0.003662218 0.000907355 0.000226621 0.002682914 -0.003370674 -0.000404697 -0.000699930 -0.000119585 -0.002216956 -0.001706678 0.000213782 0.001391174 -0.000074669 0.004450901 -0.000315334 0.058908630 0.014996564 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.35250645760 -1056.35253838406 -0.000031926461 -1056.35261522192 -0.000076837860 -1056.35261389048 0.000001331439 -1056.35261553498 -0.000001644498 -1056.35261554991 -0.000000014924 -1056.35261560685 -0.000000056942 -1056.35261560836 -0.000000001517 -1056.35261560855 -0.000000000190 -1056.35261560860 -0.000000000046 -1056.35261560857 0.000000000027 -1056.35261561 11 1.052426753150e+03 -4.578415423818e+03 1.420995456924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.22068 1.15986 0.83021 0.89409 0.76995 0.96289 1.05393 0.87840 0.02562 0.19771 0.26643 1.15977 0.83032 0.89047 0.73033 1.04855 0.99454 0.88350 0.12701 0.06312 0.27555 1.15972 0.83036 0.88123 0.74974 1.09966 0.94964 0.88846 0.20530 -0.07236 0.30413 1.17428 0.81406 0.77054 0.24046 0.85594 0.90470 0.83102 0.05251 0.01051 0.19657 1.17425 0.81398 0.75825 0.36567 0.91678 0.85289 0.85573 -0.15410 0.08936 0.19339 1.17445 0.81413 0.78598 0.43081 0.90201 0.84260 0.80889 0.11407 0.11149 0.19468 1.17442 0.81396 0.74919 0.68651 0.89585 0.88044 0.78039 0.09461 0.03929 0.24097 1.17463 0.81419 0.80298 0.21810 0.86898 0.77059 0.81638 0.07853 0.12852 0.04755 1.17446 0.81421 0.78322 0.47499 0.83137 0.96161 0.76283 0.20524 0.15949 0.20750 1.17418 0.81435 0.72740 0.71278 0.88412 0.92676 0.93230 0.16388 0.21611 0.20383 1.17428 0.81433 0.72864 0.81150 0.85397 0.88034 0.95705 0.18927 0.15796 0.25535 0.50897 0.21172 0.48825 0.17653 0.51472 0.23652 0.50971 0.27155 0.50273 0.23360 0.50154 0.23229 0.50523 0.21313 0.50503 0.21116 0.50589 0.25053 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 S O N N N N N C C C C C C C C H H H H H H H H H 0.283030 -0.216806 -0.149150 -0.374533 -0.039087 -0.003154 0.004134 0.149383 0.133802 -0.179105 -0.355628 0.279540 -0.374927 -0.755705 -0.822699 0.279309 0.335222 0.248759 0.218741 0.263661 0.266174 0.281638 0.283817 0.243582 0.00000 -8.83256919e-01 -9.35260986e-01 -1.30159609e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2450 -2.3772 -3.3083 4.6515 -71.0749 -99.6656 -95.7455 -0.3424 14.1990 -2.9675 17.7537 -10.8369 -6.9168 -0.3424 14.1990 -2.9675 -63.7872 -76.2295 -66.5609 -35.5050 -42.3914 -32.9603 -10.9595 -27.8899 -21.9438 8.4906 -3806.7759 -859.7795 -332.0676 26.1215 -36.2120 -152.3481 -28.7343 -192.9816 -10.2480 -929.7651 -833.4951 -207.9214 -11.2537 -72.4981 -11.8064 0 -1056.3526156 4.33E-9 6.135E-6 13.1994614,-8.0569972,-5.1424642,-0.2545523,10.5566426,-2.2062306 C01 [X(C8H9N5O1S1)] -0.8832569 -0.935261 -1.3015961 @ 0.000015956 0.000004968 0.000006541 -0.000002477 -0.000003517 -0.000009190 0.000004253 0.000006073 0.000004315 -0.000008846 -0.000002261 0.000002075 -0.000001126 0.000004828 -0.000004440 0.000003723 0.000005142 -0.000003121 0.000000803 0.000011433 0.000004236 -0.000006065 -0.000004861 -0.000005485 0.000012025 0.000003469 0.000013460 -0.000004411 -0.000012138 -0.000000988 -0.000017377 -0.000018555 -0.000016547 0.000002928 -0.000003028 0.000010095 -0.000001371 -0.000001062 -0.000002709 0.000006020 -0.000000411 -0.000000665 -0.000005969 0.000008433 -0.000002808 0.000000957 0.000001092 0.000000213 0.000001077 -0.000000864 -0.000000171 0.000000369 0.000001015 0.000002076 -0.000000994 -0.000000934 0.000003214 -0.000003427 -0.000002226 0.000000795 -0.000001022 -0.000003416 0.000001690 0.000000843 0.000002260 -0.000000551 0.000001628 0.000002302 -0.000001321 0.000002504 0.000002256 -0.000000713 214.18349999999987 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000270929 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H9N5OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.18349999999987 0 1 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7624.inp" -scrdir="/scratch/" chk=000270929-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270929 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 32 16 14 14 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 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 1.0078250 1.0078250 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 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 (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| 0.000078 0.000022 0.024464 0.005846 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.642014e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1048.6406041690 176 408 176 58 58 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 0 214.18349999999987 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.918639 0.000000 5.039342 2.793467 0.000000 6.404672 2.334321 1.391729 0.000000 3.347833 4.241120 2.288124 3.621056 0.000000 4.671594 4.216064 2.486160 3.070207 3.651853 0.000000 2.759162 5.948968 4.084727 5.159764 3.774913 2.452833 0.000000 4.100277 3.625256 1.404516 2.492322 2.340674 1.356878 2.704465 0.000000 2.807836 4.394670 2.239863 3.597156 1.410794 2.493126 2.402806 1.427916 0.000000 4.630888 3.292121 1.410302 2.501925 1.338697 3.591259 4.512979 2.263594 2.176759 0.000000 1.805567 5.559664 3.564245 4.850543 2.599982 2.866197 1.365322 2.410327 1.420783 3.584038 0.000000 7.186946 1.255425 2.436283 1.413096 4.410655 3.863182 5.944916 3.411581 4.455927 3.292723 5.669831 0.000000 4.032624 5.342978 3.618507 4.400853 4.111678 1.366305 1.370485 2.253516 2.725688 4.453530 2.359085 5.153391 0.000000 8.617826 2.460759 3.761181 2.456430 5.870361 4.849071 7.141363 4.676470 5.857218 4.698397 7.023722 1.521831 6.170976 0.000000 1.882749 8.205932 6.388037 7.667046 5.070076 5.313022 2.899671 5.196990 4.196543 6.263673 2.824624 8.432884 4.248696 9.775591 0.000000 5.508388 3.366898 2.183291 2.811155 2.164431 4.580304 5.596894 3.295397 3.238522 1.087261 4.624633 3.395440 5.519283 4.687073 7.225621 0.000000 6.894820 3.248015 2.058159 1.022420 4.270519 3.220233 5.447430 2.920627 4.123108 3.210252 5.282934 2.132357 4.560347 2.612407 8.055880 3.512329 0.000000 4.854639 6.059175 4.548245 5.138965 5.204353 2.097163 2.095885 3.250565 3.818578 5.494905 3.325859 5.810117 1.093427 6.650007 4.698731 6.544333 5.178798 0.000000 8.910820 3.362274 3.942365 2.551891 6.148810 4.976924 7.355115 4.870989 6.110662 4.943824 7.278805 2.208629 6.327283 1.103322 10.050841 4.927231 2.274080 6.765880 0.000000 9.323318 2.725855 4.485569 3.244882 6.416343 5.839485 8.047043 5.529518 6.590758 5.190576 7.819724 2.150639 7.152061 1.102156 10.579120 4.969215 3.500106 7.676300 1.796522 0.000000 8.903121 2.842347 4.317235 3.120137 6.437250 4.877160 7.184994 4.968283 6.223783 5.386131 7.247576 2.147382 6.114776 1.104157 9.895034 5.523677 3.242628 6.440583 1.793919 1.779730 0.000000 2.480143 8.502785 6.459735 7.685918 5.369080 5.165283 2.783868 5.212424 4.374137 6.477745 3.001147 8.572506 4.025855 9.835894 1.098423 7.475449 7.938888 4.347550 10.000681 10.707818 9.947776 0.000000 2.479209 7.985266 6.459791 7.663380 5.359159 5.165532 2.783421 5.206672 4.367490 6.470341 2.997154 8.285656 4.027101 9.595184 1.098414 7.462465 8.097576 4.351056 9.950380 10.401664 9.603223 1.796941 0.000000 2.416839 9.086102 7.298991 8.616655 5.761873 6.384200 3.992322 6.179495 5.068885 7.027485 3.772792 9.373494 5.347151 10.754266 1.100932 7.924269 9.034437 5.789875 11.046484 11.519947 10.905705 1.814424 1.814161 0.000000 C8H9N5OS 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 0 214.18349999999987 AuxInfo=1/0/N:14,15,13,10,12,9,8,11,6,7,5,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,14.1/rA:24SO1NNN2N2N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;;s3;;;;s3s6;s5s8;s3s5;s1s7s9;s2s4;s6s7;s12;s1;s10;s4;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4160223 0.2769210 0.2475516 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= 6328 NPrTT= 32219 LenC2= 5623 LenP2D= 18627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.99D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -1056.05721483147 -1055.75808864177 0.299126189697 -1056.26005394053 -0.501965298759 -1056.31123672338 -0.051182782853 -1056.34585686768 -0.034620144301 -1056.35217348553 -0.006316617842 -1056.35253008775 -0.000356602227 -1056.35256608562 -0.000035997864 -1056.35257393514 -0.000007849522 -1056.35257520260 -0.000001267458 -1056.35261268386 -0.000037481261 -1056.35261257629 0.000000107572 -1056.35261283193 -0.000000255645 -1056.35261294390 -0.000000111969 -1056.35261296899 -0.000000025085 -1056.35261297046 -0.000000001478 -1056.35261297059 -0.000000000124 -1056.35261297061 -0.000000000021 -1056.35261297061 -0.000000000006 -1056.35261297 19 1.052426704896e+03 -4.578415401876e+03 1.420995479840e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 939524096 MDV= 818096495 LenX= 818096495 LenY= 818065078 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= 15576 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= 939523676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093542. 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= 15576 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= 9.13D-15 1.33D-09 XBig12= 4.76D+02 1.59D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.13D-15 1.33D-09 XBig12= 2.01D+02 2.44D+00. 72 vectors produced by pass 2 Test12= 9.13D-15 1.33D-09 XBig12= 1.13D+00 2.24D-01. 72 vectors produced by pass 3 Test12= 9.13D-15 1.33D-09 XBig12= 8.78D-04 3.05D-03. 63 vectors produced by pass 4 Test12= 9.13D-15 1.33D-09 XBig12= 1.62D-07 8.61D-05. 12 vectors produced by pass 5 Test12= 9.13D-15 1.33D-09 XBig12= 2.95D-11 6.92D-07. 3 vectors produced by pass 6 Test12= 9.13D-15 1.33D-09 XBig12= 3.81D-15 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.717 1.224 136.910 -11.178 -0.955 80.653 388.285 16.417 301.993 -35.032 -9.119 150.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1064.700S 2018-03-16T10:45:24.000+01:00 -88.10452 -18.76185 -14.11447 -14.09123 -14.02410 -14.01884 -14.01651 -10.03400 -9.99507 -9.99036 -9.98835 -9.97755 -9.95847 -9.92532 -9.92203 -7.70552 -5.72868 -5.72299 -5.71551 -1.01029 -0.96742 -0.92126 -0.89776 -0.84052 -0.78821 -0.74421 -0.71214 -0.69655 -0.63757 -0.60900 -0.60448 -0.58965 -0.56253 -0.52292 -0.49304 -0.47944 -0.45330 -0.43030 -0.42730 -0.42010 -0.41265 -0.39296 -0.38779 -0.38502 -0.36958 -0.36044 -0.35643 -0.34420 -0.32107 -0.29993 -0.28011 -0.27105 -0.25484 -0.25391 -0.24076 -0.23031 -0.21388 -0.20621 -0.08694 -0.06003 -0.05091 -0.02530 -0.00237 0.02213 0.03152 0.07080 0.08035 0.09205 0.09905 0.11027 0.11391 0.12673 0.13453 0.13799 0.14952 0.15821 0.16459 0.17201 0.18132 0.18590 0.20402 0.21757 0.22342 0.23466 0.23978 0.24188 0.24543 0.25738 0.26079 0.27072 0.27539 0.28802 0.29973 0.30968 0.31075 0.32368 0.32728 0.33932 0.34147 0.35377 0.37547 0.38076 0.40228 0.41156 0.42112 0.43521 0.45012 0.47294 0.48231 0.49486 0.50529 0.52366 0.53906 0.54548 0.55354 0.57539 0.59339 0.59441 0.61310 0.62403 0.64135 0.66433 0.66783 0.68133 0.68632 0.71168 0.73522 0.75799 0.78025 0.79744 0.80995 0.82120 0.83760 0.84745 0.87537 0.88906 0.90349 0.92644 0.95086 0.96079 1.00795 1.05395 1.06470 1.06801 1.08034 1.09472 1.12736 1.15883 1.18958 1.20083 1.21119 1.32292 1.34531 1.41371 1.44716 1.47638 1.65556 5.11063 5.12987 5.21831 7.44125 22.34085 22.36522 22.43974 22.47977 22.54507 22.56946 22.58490 22.69626 31.39262 31.44193 31.50479 31.51743 31.53435 41.52278 191.69733 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 S O N N N N N C C C C C C C C H H H H H H H H H 0.283115 -0.216732 -0.149249 -0.374476 -0.039078 -0.003367 0.004155 0.149745 0.133741 -0.179099 -0.355706 0.279390 -0.374954 -0.755721 -0.822680 0.279279 0.335213 0.248774 0.218753 0.263666 0.266188 0.281650 0.283812 0.243581 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 S O N N N N N C C C C C C C C 0.283115 -0.216732 -0.149249 -0.039263 -0.039078 -0.003367 0.004155 0.149745 0.133741 0.100180 -0.355706 0.279390 -0.126180 -0.007114 -0.013636 0.00000 1.03998190e+00 8.59546755e-01 -1.23638945e+00 2.21716524e+02 1.22398165e+00 1.36910050e+02 -1.11782669e+01 -9.55454479e-01 8.06530554e+01 -1.8291 -0.0012 0.0005 0.0007 5.3015 6.1648 24.2716 43.5355 60.5601 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 24.0538 43.5184 60.5557 75.1522 82.8320 107.3294 126.5854 152.4078 210.7839 238.2697 255.8147 281.6006 330.8078 365.3450 402.6815 469.7220 516.8688 534.7470 555.1046 591.4293 610.4248 631.1192 639.3444 657.5255 672.1299 781.0797 791.4229 820.9860 828.7550 899.6851 914.5643 922.5260 977.8158 987.4753 992.4887 1039.0503 1099.9612 1136.0748 1178.4955 1194.7588 1237.3953 1278.2805 1301.7715 1306.8648 1344.6019 1385.7840 1388.5081 1393.0176 1433.9918 1441.3434 1448.5044 1449.1916 1458.6374 1469.8956 1523.2719 1541.5701 1654.6252 3002.1735 3027.5054 3099.6085 3114.1213 3152.8660 3160.0621 3173.0621 3247.0600 3536.7669 5.6179 5.0854 2.0248 4.1109 1.4516 1.2611 3.7404 4.5981 9.6676 4.2007 5.0914 4.2550 4.8206 4.7581 11.1517 1.3340 4.6284 4.2919 6.8188 3.2695 6.8189 6.7744 5.4127 7.2990 7.8821 7.2358 4.7662 8.0456 1.7418 6.1814 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