Gaussian 09 GINC-KIMIK2029 CBGUSER 000247628 EM64L-G09RevD.01 25-Jan-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 154.10179999999997 0 1 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24704.inp" -scrdir="/scratch/" chk=000247628.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000247628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 12 12 12 9 10 9 4 9 18 5 6 8 7 13 14 15 16 17 19 20 21 11 12 22 23 27 24 25 26 1.3897 1.4631 1.216 1.5043 1.3846 1.0187 1.553 1.5387 1.4638 1.5229 1.1075 1.1131 1.0964 1.0946 1.1023 1.0966 1.0969 1.0967 1.2043 1.5141 1.1057 1.1047 1.0339 1.0958 1.1016 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 4 4 9 3 3 3 5 5 6 4 4 4 7 7 13 4 4 4 15 15 16 5 5 5 19 19 20 1 1 2 1 1 1 12 12 22 10 10 10 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 10 9 18 18 5 6 8 6 8 8 7 13 14 13 14 14 15 16 17 16 17 17 19 20 21 20 21 21 2 3 3 12 22 23 22 23 23 24 25 26 25 26 26 116.455 121.6459 118.6734 119.4684 110.3778 109.0918 106.6096 110.0536 111.0057 109.6271 113.6618 108.7053 108.4743 109.949 109.8828 105.86 111.7554 111.5529 110.867 107.6239 107.0212 107.8045 110.8602 111.7144 111.8696 107.2277 107.4598 107.4739 123.5347 107.821 128.6317 110.0986 100.3273 108.5394 113.3958 112.645 111.0617 111.5482 110.9169 111.6343 107.4689 107.9229 107.136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 A46 A47 4 8 4 8 8 11 8 11 11 27 11 27 21 21 21 21 -1 -1 -2 -2 180.1961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0503 179.2268 179.7096 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 9 9 9 9 9 9 18 18 18 4 4 18 18 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 4 4 4 13 13 13 14 14 14 1 1 1 22 22 22 23 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 2 3 12 22 23 5 6 8 5 6 8 1 2 1 2 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 26 1.8844 -179.3063 75.9435 -164.2897 -47.7771 -60.2267 60.8144 179.1198 114.4486 -124.5104 -6.205 177.4645 -3.8062 2.8306 -178.4401 -61.7393 175.4659 60.8002 177.7943 54.9996 -59.6662 56.2476 -66.5471 178.7871 57.1074 177.6457 -62.1953 178.346 -61.1157 59.0433 -59.289 61.2493 -178.5917 -179.6213 60.8467 -59.6917 -57.5125 -177.0445 62.4171 58.6187 -60.9133 178.5483 171.8679 -68.3674 51.0337 60.3795 -179.8558 -60.4547 -66.8326 52.9321 172.3332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4972 LenP2D= 16924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.97D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00298 0.00361 0.00415 0.00492 0.00624 0.00928 0.01738 0.01880 0.02690 0.03074 0.03435 0.04496 0.04978 0.05156 0.05343 0.05533 0.05599 0.05662 0.05699 0.05795 0.05846 0.06224 0.06708 0.07249 0.07789 0.08525 0.08716 0.11672 0.12375 0.13802 0.13901 0.15878 0.15979 0.16000 0.16000 0.16002 0.16010 0.16016 0.16041 0.16123 0.17706 0.19413 0.20626 0.22031 0.22364 0.24156 0.24958 0.27063 0.27981 0.28451 0.30475 0.30916 0.31836 0.32350 0.32845 0.33041 0.33166 0.33419 0.33459 0.33878 0.34026 0.34067 0.34083 0.34113 0.34204 0.34308 0.36345 0.39254 0.41480 0.44306 0.45036 0.49763 0.82767 1.01876 RFO step: Lambda=-4.52279091D-07. 1 2 3 0.00167505 0.00000404 0.00000000 0.00000320 0.00000072 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.67026 2.81392 2.38302 2.82843 2.59730 1.92907 2.96400 2.94517 2.80518 2.90961 2.09107 2.08791 2.08450 2.08547 2.08352 2.08810 2.08802 2.08859 2.32860 2.89430 2.08284 2.08682 2.03090 2.09049 2.08499 2.08614 2.01471 2.16474 2.07184 2.04658 1.93459 1.92113 1.86166 1.91542 1.92327 1.90701 1.99909 1.87048 1.86549 1.92090 1.92524 1.87779 1.92850 1.91891 1.90657 1.89720 1.90671 1.90576 1.92451 1.94034 1.94490 1.88073 1.88435 1.88678 2.16647 1.89638 2.22032 1.93726 1.80901 1.89588 1.95511 1.93993 1.92179 1.91757 1.93105 1.93574 1.88726 1.88920 1.90185 3.15468 3.14057 3.11549 3.13090 0.05048 -3.09804 1.50972 -2.67160 -0.62818 -1.05661 1.06573 3.13267 2.09233 -2.06851 -0.00157 -3.12560 0.00879 0.00874 -3.14006 -1.01780 3.12925 1.12024 3.13970 1.00355 -1.00546 1.03892 -1.09723 -3.10624 1.03114 3.12529 -1.06691 -3.11832 -1.02417 1.06681 -1.00770 1.08645 -3.10575 3.13851 1.05369 -1.05238 -1.03614 -3.12096 1.05616 1.03321 -1.05161 3.12551 3.05688 -1.14372 0.96894 1.04397 3.12655 -1.04397 -1.11415 0.96843 3.08109 0.00010 0.00005 0.00008 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00004 0.00000 -0.00001 0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00014 0.00000 0.00002 -0.00001 -0.00007 -0.00001 -0.00004 -0.00001 0.00008 0.00001 0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00002 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 0.00000 0.00015 0.00024 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00014 -0.00001 0.00013 -0.00011 -0.00019 0.00001 0.00004 0.00014 0.00001 0.00009 -0.00005 0.00001 -0.00005 -0.00008 -0.00004 -0.00005 -0.00006 -0.00008 -0.00013 0.00004 0.00007 -0.00005 -0.00022 -0.00001 -0.00011 -0.00007 0.00030 -0.00012 0.00001 0.00012 -0.00005 -0.00011 0.00016 0.00000 -0.00005 0.00006 0.00002 -0.00013 0.00006 0.00007 -0.00006 0.00004 0.00003 0.00000 -0.00006 0.00000 0.00002 0.00001 0.00006 0.00012 -0.00005 -0.00009 -0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00026 -0.00009 -0.00012 -0.00009 -0.00003 0.00007 -0.00028 0.00010 0.00004 0.00013 -0.00013 0.00015 0.00004 -0.00003 0.00061 0.00500 0.00047 0.00019 -0.00210 -0.00212 -0.00214 0.00086 0.00076 0.00086 -0.00022 -0.00032 -0.00022 0.00005 -0.00024 0.00112 0.00083 0.00133 0.00133 0.00131 0.00150 0.00150 0.00148 0.00146 0.00146 0.00145 0.00029 0.00031 0.00029 0.00016 0.00018 0.00016 0.00013 0.00015 0.00013 0.00046 0.00045 0.00042 0.00035 0.00034 0.00031 0.00041 0.00040 0.00037 -0.00053 -0.00049 -0.00021 -0.00053 -0.00049 -0.00021 -0.00053 -0.00049 -0.00021 -0.00003 0.00008 -0.00007 0.00011 0.00013 0.00001 -0.00004 -0.00011 0.00004 -0.00012 0.00004 0.00001 0.00001 0.00003 0.00001 0.00001 0.00004 0.00003 0.00004 -0.00005 -0.00005 0.00003 0.00010 -0.00001 0.00004 0.00005 -0.00019 0.00016 0.00004 -0.00021 0.00004 0.00012 -0.00017 0.00005 0.00006 -0.00012 0.00000 0.00018 -0.00021 -0.00002 0.00005 -0.00001 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00007 -0.00009 -0.00011 0.00000 0.00010 0.00009 0.00003 -0.00008 0.00019 -0.00010 -0.00016 0.00010 0.00019 -0.00001 0.00002 -0.00012 0.00012 -0.00013 -0.00004 -0.00003 0.00011 -0.00003 0.00002 -0.00002 0.00017 0.00083 -0.00048 0.00003 0.00218 0.00214 0.00214 -0.00094 -0.00077 -0.00094 -0.00014 0.00004 -0.00013 -0.00040 0.00013 -0.00120 -0.00067 0.00085 0.00075 0.00077 0.00064 0.00053 0.00056 0.00071 0.00061 0.00063 -0.00056 -0.00061 -0.00054 -0.00039 -0.00044 -0.00038 -0.00036 -0.00041 -0.00034 -0.00070 -0.00069 -0.00065 -0.00048 -0.00047 -0.00043 -0.00047 -0.00046 -0.00042 0.00031 0.00027 0.00012 0.00030 0.00026 0.00011 0.00045 0.00041 0.00026 0.00011 0.00007 0.00006 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00004 -0.00003 -0.00001 0.00002 -0.00004 -0.00005 -0.00003 -0.00004 -0.00002 -0.00005 -0.00009 0.00000 0.00002 -0.00002 -0.00011 -0.00002 -0.00007 -0.00002 0.00011 0.00004 0.00005 -0.00009 0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00006 0.00002 0.00005 -0.00015 0.00005 -0.00001 0.00004 -0.00002 -0.00004 -0.00005 0.00001 0.00003 0.00008 -0.00003 0.00001 -0.00004 0.00001 0.00005 0.00002 -0.00009 0.00018 -0.00009 0.00009 0.00001 0.00006 -0.00010 -0.00001 -0.00005 -0.00015 -0.00003 -0.00001 0.00010 -0.00002 0.00012 0.00007 -0.00005 0.00078 0.00583 -0.00001 0.00022 0.00008 0.00002 0.00000 -0.00008 -0.00001 -0.00008 -0.00036 -0.00029 -0.00036 -0.00035 -0.00011 -0.00008 0.00016 0.00218 0.00207 0.00208 0.00215 0.00203 0.00204 0.00218 0.00206 0.00207 -0.00027 -0.00030 -0.00026 -0.00023 -0.00026 -0.00022 -0.00023 -0.00026 -0.00021 -0.00025 -0.00024 -0.00024 -0.00013 -0.00013 -0.00012 -0.00006 -0.00006 -0.00005 -0.00022 -0.00021 -0.00008 -0.00023 -0.00023 -0.00010 -0.00008 -0.00008 0.00005 2.67037 2.81399 2.38308 2.82842 2.59724 1.92909 2.96401 2.94520 2.80522 2.90958 2.09106 2.08793 2.08446 2.08542 2.08349 2.08806 2.08800 2.08855 2.32851 2.89429 2.08287 2.08680 2.03079 2.09047 2.08491 2.08612 2.01481 2.16478 2.07190 2.04649 1.93459 1.92113 1.86165 1.91547 1.92328 1.90695 1.99912 1.87053 1.86534 1.92094 1.92524 1.87782 1.92847 1.91887 1.90652 1.89721 1.90674 1.90584 1.92448 1.94035 1.94485 1.88074 1.88439 1.88679 2.16638 1.89656 2.22023 1.93736 1.80902 1.89594 1.95501 1.93992 1.92174 1.91742 1.93102 1.93573 1.88736 1.88918 1.90197 3.15475 3.14052 3.11627 3.13674 0.05047 -3.09782 1.50980 -2.67158 -0.62818 -1.05669 1.06572 3.13259 2.09198 -2.06880 -0.00193 -3.12595 0.00868 0.00866 -3.13990 -1.01561 3.13132 1.12232 -3.14134 1.00559 -1.00341 1.04109 -1.09516 -3.10416 1.03087 3.12499 -1.06717 -3.11856 -1.02444 1.06659 -1.00793 1.08620 -3.10596 3.13826 1.05344 -1.05262 -1.03627 -3.12109 1.05603 1.03315 -1.05167 3.12545 3.05666 -1.14394 0.96886 1.04374 3.12632 -1.04407 -1.11424 0.96835 3.08114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000036 0.007585 0.001675 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.050562e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 10 10 10 11 12 12 12 9 10 9 4 9 18 5 6 8 7 13 14 15 16 17 19 20 21 11 12 22 23 27 24 25 26 1.413 1.4891 1.261 1.4967 1.3744 1.0208 1.5685 1.5585 1.4844 1.5397 1.1065 1.1049 1.1031 1.1036 1.1026 1.105 1.1049 1.1052 1.2322 1.5316 1.1022 1.1043 1.0747 1.1062 1.1033 1.1039 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 9 4 4 9 3 3 3 5 5 6 4 4 4 7 7 13 4 4 4 15 15 16 5 5 5 19 19 20 1 1 2 1 1 1 12 12 22 10 10 10 24 24 25 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 10 9 18 18 5 6 8 6 8 8 7 13 14 13 14 14 15 16 17 16 17 17 19 20 21 20 21 21 2 3 3 12 22 23 22 23 23 24 25 26 25 26 26 115.4343 124.0307 118.7079 117.2602 110.8441 110.0726 106.6653 109.7454 110.1954 109.2636 114.5395 107.1706 106.8847 110.0592 110.3083 107.5892 110.4947 109.9457 109.2382 108.7015 109.2464 109.192 110.2662 111.1735 111.4345 107.758 107.9651 108.1043 124.1293 108.6545 127.2148 110.997 103.6485 108.6261 112.0195 111.1499 110.1107 109.8689 110.6411 110.9097 108.1319 108.2432 108.9678 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A44 A45 A46 4 8 4 8 11 8 11 27 11 21 21 21 -1 -1 -2 180.7499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002 179.9414 178.5046 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 9 9 9 9 9 9 18 18 18 4 4 18 18 3 3 3 6 6 6 8 8 8 3 3 3 5 5 5 8 8 8 4 4 4 13 13 13 14 14 14 1 1 1 22 22 22 23 23 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 9 9 10 10 10 4 4 4 4 4 4 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 2 3 12 22 23 5 6 8 5 6 8 1 2 1 2 7 13 14 7 13 14 7 13 14 15 16 17 15 16 17 15 16 17 19 20 21 19 20 21 19 20 21 24 25 26 24 25 26 24 25 2.8924 -177.5047 86.5006 -153.0715 -35.9921 -60.5394 61.0618 179.4888 119.8818 -118.517 -0.09 -179.0837 0.5036 0.5007 -179.912 -58.3154 179.2926 64.1848 -180.1086 57.4995 -57.6084 59.5255 -62.8664 -177.9743 59.0799 179.066 -61.1296 -178.6668 -58.6807 61.1237 -57.7369 62.2492 -177.9464 179.8232 60.3718 -60.297 -59.3665 -178.818 60.5133 59.1986 -60.2528 179.0784 175.1464 -65.5306 55.5162 59.815 179.138 -59.8152 -63.8362 55.4868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297147 0.000000 2.241922 2.344812 0.000000 3.678545 2.952574 1.504347 0.000000 4.294370 3.146768 2.510387 1.553041 0.000000 4.295226 3.076710 2.478904 1.538720 2.533465 0.000000 4.552961 3.988116 3.049133 2.574780 1.522878 3.912837 0.000000 4.587910 4.347041 2.380040 1.463776 2.486837 2.454264 2.987518 0.000000 1.389679 1.215983 1.384639 2.523098 3.080004 3.050827 3.669525 3.698916 0.000000 1.463094 2.729634 3.603330 4.932853 5.346602 5.355659 5.615185 5.981166 2.425580 0.000000 5.526847 5.524138 3.423568 2.667974 3.534274 3.494071 3.748256 1.204261 4.792639 6.965487 0.000000 2.440448 3.127839 4.255351 5.432121 5.421000 6.038335 5.438331 6.542682 3.079524 1.514136 7.555636 0.000000 5.346629 3.998068 3.457386 2.177576 1.107543 2.717295 2.167193 2.783152 4.075384 6.379272 3.658720 6.453620 0.000000 4.051681 2.455843 2.748375 2.178672 1.113134 2.753892 2.170545 3.431321 2.780637 4.850665 4.556243 4.797840 1.771880 0.000000 4.360851 3.545634 2.724914 2.195499 3.503377 1.096360 4.753830 2.727926 3.336468 5.441781 3.575209 6.362257 3.745432 3.758124 0.000000 5.360723 3.992411 3.445087 2.191664 2.801349 1.094632 4.215524 2.739386 4.080530 6.408614 3.587545 7.005163 2.528438 3.134704 1.768313 0.000000 4.093785 2.410406 2.754768 2.188853 2.777435 1.102309 4.218015 3.416472 2.792099 4.901745 4.528880 5.522805 3.045823 2.535085 1.767661 1.775163 0.000000 2.352467 3.220050 1.018670 2.184336 3.227381 3.258496 3.407170 2.467639 2.083908 3.814578 3.233435 4.534596 4.154341 3.632154 3.290856 4.170853 3.690551 0.000000 5.333247 4.558974 4.040670 3.524688 2.170497 4.701538 1.096613 3.991815 4.451159 6.226164 4.695786 5.811283 2.497541 2.506328 5.638222 4.877264 4.872326 4.456821 0.000000 3.806298 3.687027 2.747908 2.856956 2.181342 4.275900 1.096853 3.362593 3.192656 4.824604 4.142933 4.580580 3.092163 2.533874 4.992110 4.810400 4.484449 2.955301 1.765822 0.000000 5.153123 4.850273 3.446566 2.850332 2.183118 4.249741 1.096656 2.687162 4.359910 6.351665 3.116466 6.288931 2.543832 3.097969 4.976553 4.439688 4.791231 3.562824 1.768295 1.768648 0.000000 1.985738 3.748133 4.213588 5.650317 6.212227 6.110139 6.381442 6.531369 3.246065 1.105666 7.406069 2.201053 7.266206 5.827960 6.047998 7.192109 5.759493 4.183885 7.052173 5.519030 7.010781 0.000000 2.094989 2.534180 3.898044 5.070186 5.535162 5.171435 6.069756 6.235681 2.610596 1.104750 7.282297 2.191154 6.476374 4.924775 5.207154 6.200324 4.553955 4.293766 6.666484 5.424310 6.857561 1.822336 0.000000 3.398964 4.002162 5.319264 6.488476 6.445390 7.002175 6.468505 7.626203 4.093200 2.170788 8.644564 1.095844 7.449745 5.747598 7.299832 7.963665 6.402017 5.592563 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41.56287 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 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 -18.78584 -18.74211 -14.02135 -10.03734 -9.97585 -9.94912 -9.91464 -9.90506 -9.89467 -9.88298 -9.88183 -9.87547 -1.01784 -0.93542 -0.85512 -0.74502 -0.68992 -0.68471 -0.66081 -0.60372 -0.57652 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2.552624 0.000000 2.798599 2.917846 4.171136 5.207210 5.012301 5.917989 4.889402 6.360361 3.047891 2.180482 7.424663 1.103327 6.048800 4.400845 6.390966 6.807286 5.382746 4.566774 5.179388 4.009266 5.774461 3.109079 2.509859 1.789072 0.000000 2.723989 4.068544 4.513623 5.817759 5.902645 6.721211 5.533492 6.679221 3.640428 2.184338 7.566280 1.103939 7.002241 5.568996 6.996500 7.695536 6.398247 4.506188 5.990360 4.482343 6.176116 2.553041 3.105730 1.790827 1.796609 0.000000 6.480215 6.664233 4.478576 3.790891 4.573676 4.529616 4.699502 2.306928 5.852106 7.960537 1.074707 8.590148 4.521786 5.612280 4.468245 4.500198 5.587626 4.150835 5.578496 5.136908 3.909563 8.385672 8.312970 9.683810 8.393728 8.416278 0.000000 1.5852148 0.4868380 0.4712508 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26403 LenC2= 4955 LenP2D= 16807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.045149230513 -556.058638959990 -0.013489729477 -556.264510941391 -0.205871981402 -556.181138202658 0.083372738734 -556.350260285390 -0.169122082732 -556.369700508179 -0.019440222789 -556.370819381374 -0.001118873195 -556.371088270010 -0.000268888636 -556.371112122337 -0.000023852327 -556.371115981310 -0.000003858972 -556.371191853988 -0.000075872679 -556.371192078958 -0.000000224970 -556.371192014085 0.000000064873 -556.371192108146 -0.000000094060 -556.371192113464 -0.000000005318 -556.371192113566 -0.000000000102 -556.371192113636 -0.000000000070 -556.371192113648 -0.000000000012 -556.371192114 18 5.541597633574e+02 -2.751927273281e+03 9.144806926336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.14042125e-01 4.18597387e-01 3.28540019e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005583075 0.016067964 0.005151138 -0.009321943 -0.059500786 -0.022475270 0.003080543 -0.011482091 -0.001112125 -0.012138967 0.000322471 -0.003611172 -0.002044906 -0.011129429 -0.001067260 -0.003085503 -0.004942167 -0.011654442 -0.000176575 -0.000115110 0.006134699 -0.032185981 -0.026800279 -0.008520975 0.020846641 0.055137693 0.018933608 -0.002962402 0.009058469 -0.003245394 0.016369090 0.013301812 0.004474444 -0.001971732 -0.009770511 0.005004208 0.001037093 0.002282044 -0.000859372 0.003122833 0.004736406 -0.000917431 0.000687619 0.005754070 -0.000864253 0.006150079 -0.002668357 0.001540774 -0.000853025 -0.000555797 0.003049943 -0.002733745 0.000827568 -0.000205668 0.000024754 -0.004928533 0.002791640 -0.004960869 0.002745944 0.000389906 0.004717966 0.002974083 0.000990360 -0.006069442 -0.005181493 -0.001583071 -0.003150135 -0.000584200 0.000461480 -0.006599469 -0.000090275 -0.001112566 0.000460842 -0.000867258 -0.002006188 0.000244958 0.004827421 0.003213718 0.025929200 0.020580340 0.007099267 0.059500786 0.012659738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -556.380815506046 -556.380825604150 -0.000010098104 -556.380825513546 0.000000090604 -556.380825679748 -0.000000166202 -556.380825697974 -0.000000018226 -556.380825702984 -0.000000005010 -556.380825703234 -0.000000000250 -556.380825703234 0.000000000000 -556.380825703228 0.000000000006 -556.380825703 9 5.535584160269e+02 -2.731753221020e+03 9.047735041816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942779. IVT= 87904 IEndB= 87904 NGot= 939524096 MDV= 875302718 LenX= 875302718 LenY= 875279777 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= 11325 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 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 -18.791162 -18.741002 -14.027916 -10.039850 -9.982299 -9.949810 -9.921706 -9.914715 -9.896576 -9.888323 -9.888026 -9.879384 -0.998239 -0.918026 -0.857446 -0.742918 -0.687325 -0.680256 -0.658103 -0.603028 -0.572401 -0.555039 -0.510389 -0.504089 -0.473657 -0.448738 -0.417859 -0.409425 -0.395056 -0.390231 -0.380035 -0.373658 -0.357083 -0.342810 -0.341116 -0.335373 -0.322485 -0.307883 -0.303360 -0.297115 -0.289521 -0.255087 -0.248724 -0.241607 -0.222712 -0.217818 -0.011214 -0.009962 0.006980 0.059249 0.066339 0.091579 0.098040 0.099994 0.107242 0.115050 0.128388 0.137022 0.141098 0.150813 0.154780 0.161563 0.166422 0.172808 0.175849 0.177327 0.188689 0.191651 0.200682 0.202025 0.207124 0.213183 0.232883 0.249964 0.254349 0.257587 0.266340 0.282359 0.287486 0.290770 0.299815 0.306939 0.318315 0.332022 0.338787 0.351828 0.365346 0.372408 0.393427 0.400648 0.406847 0.419026 0.439975 0.454597 0.481679 0.490750 0.510702 0.542571 0.547143 0.579507 0.608096 0.615498 0.640312 0.654010 0.759298 0.764339 0.782331 0.811438 0.829300 0.835337 0.849738 0.867983 0.903183 0.918075 0.940927 0.953514 0.960252 0.973570 1.011998 1.045910 1.055705 1.082954 1.091624 1.096796 1.103114 1.121732 1.137804 1.166311 1.184093 1.197595 1.228958 1.254575 1.312759 1.325217 1.366464 1.500996 1.688021 1.728453 22.355055 22.412233 22.496982 22.574087 22.618279 22.618693 22.653957 22.662571 22.759741 31.517849 41.521932 41.556363 29.116428 29.117581 22.045003 15.959318 15.961319 15.959864 15.950049 15.955952 15.957550 15.956898 15.955781 15.957189 2.405504 2.760282 1.966579 1.599830 1.574414 1.638247 1.467110 1.565186 1.525564 1.387932 1.619843 1.429774 1.452662 1.383793 1.279884 1.301190 1.313053 1.320098 1.508490 1.470470 1.231997 1.195206 1.344095 1.244849 1.399263 1.219674 1.267459 1.114712 1.752294 1.209537 1.255178 2.325849 2.418030 1.938231 1.526061 1.956294 1.820122 1.991295 1.581467 1.328162 1.174820 1.212437 1.066083 1.157512 1.416100 1.317276 1.364106 1.368764 1.292087 0.989919 1.003812 1.167478 1.160311 1.065183 1.310178 1.076363 1.251036 1.142435 1.346059 1.515041 1.435774 1.302003 1.456952 1.406338 1.543814 1.655259 1.562425 1.671689 1.666856 1.484013 1.991083 1.833789 1.741985 1.696866 1.686690 2.177616 2.404037 1.907354 2.341398 1.863695 1.902600 2.074422 2.235089 1.759332 1.872044 2.632612 1.962509 1.723270 2.128738 2.327884 2.311718 2.227598 2.468411 2.444971 2.616328 2.759893 3.078364 2.832329 2.870799 3.124361 2.953301 2.897238 3.143755 2.987067 3.045592 2.717521 2.921097 2.651886 2.779715 2.555620 2.624091 2.574547 2.607947 2.681521 2.676991 2.858888 2.926150 2.711690 2.624480 2.955349 3.374125 3.078072 2.913795 3.856110 5.078634 5.316212 57.390231 57.383304 57.406428 57.402845 57.380470 57.399965 57.391521 57.373571 57.441482 80.072424 105.847863 105.843348 5.535584160269D+02 PT1285.200S 2018-01-25T21:49:03.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.296617 -0.264888 -0.478803 0.265587 -0.399266 -0.742575 -0.720206 0.181570 0.290334 -0.254922 -0.522913 -0.687515 0.206792 0.248434 0.228995 0.221580 0.265645 0.337667 0.219863 0.226641 0.231840 0.216630 0.225612 0.219116 0.259427 0.225860 0.296110 0.00000 -9.94981 -9.92171 -9.91471 -9.89658 -9.88832 -9.88803 -9.87938 -0.99824 -0.91803 -0.85745 -0.74292 -0.68732 -0.68026 -0.65810 -0.60303 -0.57240 -0.55504 -0.51039 -0.50409 -0.47366 -0.44874 -0.41786 -0.40943 -0.39506 -0.39023 -0.38004 -0.37366 -0.35708 -0.34281 -0.34112 -0.33537 -0.32249 -0.30788 -0.30336 -0.29711 -0.28952 -0.25509 -0.24872 -0.24161 -0.22271 -0.21782 -0.01121 -0.00996 0.00698 0.05925 0.06634 0.09158 0.09804 0.09999 0.10724 0.11505 0.12839 0.13702 0.14110 0.15081 0.15478 0.16156 0.16642 0.17281 0.17585 0.17733 0.18869 0.19165 0.20068 0.20202 0.20712 0.21318 0.23288 0.24996 0.25435 0.25759 0.26634 0.28236 0.28749 0.29077 0.29981 0.30694 0.31831 0.33202 0.33879 0.35183 0.36535 0.37241 0.39343 0.40065 0.40685 0.41903 0.43998 0.45460 0.48168 0.49075 0.51070 0.54257 0.54714 0.57951 0.60810 0.61550 0.64031 0.65401 0.75930 0.76434 0.78233 0.81144 0.82930 0.83534 0.84974 0.86798 0.90318 0.91808 0.94093 0.95351 0.96025 0.97357 1.01200 1.04591 1.05571 1.08295 1.09162 1.09680 1.10311 1.12173 1.13780 1.16631 1.18409 1.19760 1.22896 1.25458 1.31276 1.32522 1.36646 1.50100 1.68802 1.72845 22.35505 22.41223 22.49698 22.57409 22.61828 22.61869 22.65396 22.66257 22.75974 31.51785 41.52193 41.55636 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 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|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|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13238 0.85934 0.94746 0.89438 0.97394 1.16526 1.28043 0.18605 0.38796 0.48272 1.13250 0.85921 0.97023 0.85781 1.27577 1.03680 1.07536 0.43459 0.26134 0.39685 1.15912 0.83115 0.81685 0.74472 0.93579 1.00350 1.17859 0.10804 0.20955 0.47304 1.17444 0.81394 0.74146 0.51125 0.76239 0.86355 0.91682 0.01772 -0.01191 -0.03826 1.17430 0.81422 0.72463 0.64027 0.94057 0.85652 0.85812 0.18903 0.14080 0.04559 1.17425 0.81427 0.72521 0.71859 0.94105 0.93172 0.83689 0.21605 0.22805 0.12157 1.17423 0.81435 0.72251 0.69790 0.92632 0.92121 0.86244 0.22868 0.22608 0.13321 1.17456 0.81380 0.76016 0.28572 0.89015 0.85078 0.79647 0.02251 0.07854 0.16109 1.17453 0.81434 0.80157 0.14188 0.84218 0.83641 0.78890 0.06403 0.09172 0.15248 1.17445 0.81421 0.75037 0.60166 0.68224 0.95326 0.93726 0.05629 0.16479 0.11996 1.17453 0.81405 0.74093 0.56904 0.88568 0.85538 0.81281 0.19467 0.21127 0.25314 1.17424 0.81440 0.72835 0.67101 0.91589 0.92241 0.87771 0.20543 0.21283 0.14115 0.51308 0.28256 0.50925 0.24048 0.50950 0.26638 0.50979 0.27265 0.50598 0.23288 0.48707 0.17264 0.51034 0.27281 0.51010 0.26427 0.50985 0.26242 0.51641 0.26437 0.51015 0.25440 0.50731 0.27881 0.50823 0.24458 0.50886 0.26708 0.49889 0.21689 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.309919 -0.300460 -0.460352 0.248619 -0.384055 -0.707629 -0.706942 0.166205 0.291960 -0.254487 -0.511497 -0.663418 0.204358 0.250271 0.224124 0.217558 0.261134 0.340285 0.216853 0.225631 0.227737 0.219221 0.235449 0.213876 0.247192 0.224065 0.284223 0.00000 1.50934016e-01 5.03924211e-01 2.91691067e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3836 1.2808 0.7414 1.5289 -61.5751 -73.0727 -73.8926 -0.4026 -0.5268 -0.8928 7.9384 -3.5593 -4.3791 -0.4026 -0.5268 -0.8928 -13.5876 1.3649 6.4266 21.3489 19.6521 6.6438 2.6678 -1.9549 9.2644 7.9444 -2205.7407 -474.9426 -570.8375 71.0334 49.4987 25.4061 28.9063 5.3080 25.5804 -445.0590 -519.3020 -175.4918 25.1250 11.5350 -7.3612 0 -556.3808257 4.637E-9 4.638E-5 5.9019839,-2.6462224,-3.2557615,-0.2992963,-0.3916637,-0.663778 C01 [X(C9H15N1O2)] 0.150934 0.5039242 0.2916911 @ -0.000051246 0.000020704 0.000000084 0.000000510 -0.000074632 -0.000022319 0.000001438 -0.000071395 -0.000032441 -0.000078983 -0.000005386 0.000010451 0.000034766 0.000028088 0.000048637 0.000016529 -0.000012708 -0.000047016 -0.000005876 -0.000001776 0.000030060 0.000155106 0.000099943 0.000028075 0.000121408 0.000099553 0.000042278 -0.000021841 -0.000017343 -0.000003945 0.000073955 -0.000181621 -0.000067549 0.000009572 -0.000052785 0.000048038 -0.000003420 0.000007389 0.000008868 -0.000010357 -0.000002771 -0.000026040 0.000001725 -0.000019195 0.000015553 -0.000015073 0.000022140 0.000014853 0.000009941 0.000015776 0.000014910 -0.000018167 0.000010041 0.000009104 -0.000009463 0.000016582 -0.000009786 0.000006913 0.000000732 0.000000176 -0.000022070 -0.000014261 -0.000016112 -0.000024748 0.000005471 -0.000009208 -0.000006304 0.000010401 0.000005378 0.000008347 0.000025655 -0.000019191 -0.000014299 0.000033863 -0.000024941 -0.000011997 0.000003240 -0.000019587 -0.000146368 0.000054295 0.000021669 154.10179999999997 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247628 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25321.inp" -scrdir="/scratch/" chk=000247628-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 000247628 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000068 0.087398 0.024117 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.833587e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.0405001257 150 348 150 46 46 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363562 0.000000 2.264544 2.361313 0.000000 3.707962 2.984120 1.496738 0.000000 4.383082 3.171007 2.524093 1.568483 0.000000 4.349903 3.168884 2.504080 1.558519 2.557505 0.000000 4.609533 3.945493 3.061172 2.614729 1.539700 3.962323 0.000000 4.606009 4.396397 2.391260 1.484437 2.504249 2.481747 3.053539 0.000000 1.413040 1.261042 1.374431 2.536102 3.127117 3.109870 3.670447 3.715389 0.000000 1.489062 2.777074 3.635116 4.974873 5.434500 5.432519 5.648900 6.020503 2.453836 0.000000 5.563870 5.602863 3.469720 2.716401 3.574886 3.537157 3.849612 1.232244 4.835414 7.026484 0.000000 2.489474 3.375867 4.358989 5.605334 5.679774 6.296474 5.566719 6.658820 3.231846 1.531595 7.662059 0.000000 5.431959 4.064976 3.453349 2.170101 1.106544 2.732672 2.182625 2.740765 4.133474 6.483758 3.621653 6.755239 0.000000 4.186498 2.485301 2.766276 2.165076 1.104872 2.728477 2.184554 3.430975 2.857710 4.986237 4.581840 5.171558 1.784402 0.000000 4.407893 3.674960 2.755903 2.202174 3.524286 1.103071 4.799022 2.722521 3.405748 5.528160 3.576933 6.596311 3.742772 3.749475 0.000000 5.417038 4.075991 3.459034 2.195525 2.781912 1.103582 4.232015 2.750523 4.135173 6.490005 3.610475 7.275668 2.495450 3.061583 1.793127 0.000000 4.141082 2.492941 2.752902 2.185631 2.790982 1.102552 4.235446 3.431987 2.839229 4.970788 4.565837 5.816051 3.087304 2.502235 1.798382 1.798192 0.000000 2.334198 3.230941 1.020820 2.179480 3.276585 3.249054 3.492966 2.469621 2.053390 3.820380 3.270779 4.563565 4.162992 3.687635 3.254700 4.159848 3.660224 0.000000 5.422294 4.515120 4.063746 3.562725 2.184093 4.740785 1.104974 4.053849 4.471793 6.288218 4.792051 5.997147 2.521105 2.522976 5.677462 4.874872 4.883790 4.558833 0.000000 3.838456 3.582231 2.755650 2.890168 2.195569 4.312027 1.104933 3.445889 3.150671 4.813321 4.277261 4.614150 3.107747 2.543373 5.032651 4.820145 4.472156 3.066843 1.785104 0.000000 5.170033 4.818025 3.445095 2.893722 2.199085 4.314997 1.105236 2.755581 4.343306 6.354360 3.221870 6.342149 2.546178 3.111128 5.027007 4.481971 4.825744 3.623269 1.787702 1.789247 0.000000 2.051020 3.761253 4.290891 5.711086 6.346048 6.132081 6.533637 6.611802 3.280780 1.102194 7.520155 2.196916 7.393169 5.985166 6.055241 7.222142 5.745648 4.265143 7.238837 5.666480 7.139580 0.000000 2.118295 2.427852 3.880296 5.036020 5.469904 5.197572 5.936884 6.238067 2.560932 1.104299 7.326928 2.187639 6.440456 4.861792 5.310318 6.223799 4.550482 4.284482 6.522219 5.240507 6.734032 1.808676 0.000000 3.443320 4.172188 5.404197 6.632047 6.672804 7.212042 6.589549 7.731900 4.203501 2.172843 8.750487 1.106242 7.725294 6.072606 7.492563 8.189507 6.635029 5.625573 6.940198 5.650976 7.402257 2.538431 2.552625 0.000000 2.798599 2.917847 4.171136 5.207210 5.012301 5.917989 4.889402 6.360360 3.047891 2.180482 7.424663 1.103327 6.048799 4.400844 6.390966 6.807286 5.382746 4.566773 5.179387 4.009266 5.774461 3.109079 2.509859 1.789073 0.000000 2.723990 4.068544 4.513624 5.817760 5.902646 6.721212 5.533493 6.679222 3.640429 2.184338 7.566280 1.103939 7.002241 5.568996 6.996500 7.695537 6.398248 4.506188 5.990360 4.482343 6.176117 2.553041 3.105730 1.790827 1.796609 0.000000 6.480215 6.664232 4.478576 3.790891 4.573676 4.529616 4.699502 2.306928 5.852106 7.960537 1.074708 8.590147 4.521787 5.612280 4.468246 4.500198 5.587626 4.150835 5.578496 5.136908 3.909563 8.385672 8.312970 9.683810 8.393728 8.416278 0.000000 C9H15NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:11,7,12,6,8,5,10,9,4,3,2,1/CRV:1.2,5.2,8.3,11.1/rA:27OO1NCCCCC2C3CC2CHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s4;s1s2s3;s1;s8;s10;s5;s5;s6;s6;s6;s3;s7;s7;s7;s10;s10;s12;s12;s12;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5852149 0.4868380 0.4712508 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= 5253 NPrTT= 26403 LenC2= 4955 LenP2D= 16807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.14D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -556.060188159725 -556.021125585671 0.039062574054 -556.246729683217 -0.225604097546 -556.178354721833 0.068374961384 -556.347694184836 -0.169339463003 -556.378832162546 -0.031137977710 -556.380091283014 -0.001259120469 -556.380700991863 -0.000609708849 -556.380752392663 -0.000051400800 -556.380758329081 -0.000005936418 -556.380822870556 -0.000064541475 -556.380822964877 -0.000000094321 -556.380822952874 0.000000012003 -556.380823019848 -0.000000066974 -556.380823025141 -0.000000005293 -556.380823025483 -0.000000000342 -556.380823025516 -0.000000000034 -556.380823025527 -0.000000000010 -556.380823026 18 5.535584404384e+02 -2.731753288417e+03 9.047735248275e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943031. IVT= 88156 IEndB= 88156 NGot= 939524096 MDV= 875302466 LenX= 875302466 LenY= 875279525 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.70D-15 1.19D-09 XBig12= 1.45D+02 4.78D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.70D-15 1.19D-09 XBig12= 4.37D+01 1.45D+00. 81 vectors produced by pass 2 Test12= 5.70D-15 1.19D-09 XBig12= 3.82D-01 9.33D-02. 81 vectors produced by pass 3 Test12= 5.70D-15 1.19D-09 XBig12= 9.85D-05 1.46D-03. 41 vectors produced by pass 4 Test12= 5.70D-15 1.19D-09 XBig12= 1.53D-08 1.71D-05. 3 vectors produced by pass 5 Test12= 5.70D-15 1.19D-09 XBig12= 9.78D-13 1.10D-07. 1 vectors produced by pass 6 Test12= 5.70D-15 1.19D-09 XBig12= 2.65D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 369 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 137.737 -3.474 88.708 -11.107 2.289 101.233 205.155 -5.121 125.986 -36.409 13.263 195.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1049.800S 2018-01-25T21:53:37.000+01:00 -18.79116 -18.74100 -14.02791 -10.03985 -9.98230 -9.94981 -9.92171 -9.91472 -9.89658 -9.88832 -9.88802 -9.87938 -0.99824 -0.91803 -0.85744 -0.74292 -0.68732 -0.68026 -0.65810 -0.60303 -0.57240 -0.55504 -0.51039 -0.50409 -0.47366 -0.44874 -0.41786 -0.40943 -0.39506 -0.39023 -0.38004 -0.37366 -0.35708 -0.34281 -0.34111 -0.33537 -0.32248 -0.30788 -0.30336 -0.29712 -0.28952 -0.25509 -0.24873 -0.24161 -0.22271 -0.21781 -0.01121 -0.00996 0.00698 0.05925 0.06634 0.09157 0.09803 0.09999 0.10724 0.11505 0.12839 0.13702 0.14110 0.15081 0.15479 0.16156 0.16642 0.17281 0.17585 0.17733 0.18869 0.19166 0.20068 0.20202 0.20713 0.21319 0.23288 0.24995 0.25435 0.25759 0.26634 0.28236 0.28748 0.29079 0.29981 0.30695 0.31831 0.33202 0.33878 0.35181 0.36534 0.37241 0.39342 0.40065 0.40685 0.41903 0.43999 0.45459 0.48165 0.49078 0.51067 0.54258 0.54712 0.57946 0.60811 0.61549 0.64029 0.65399 0.75930 0.76432 0.78232 0.81144 0.82929 0.83533 0.84973 0.86797 0.90317 0.91807 0.94092 0.95351 0.96024 0.97357 1.01200 1.04590 1.05570 1.08296 1.09163 1.09680 1.10311 1.12173 1.13780 1.16631 1.18409 1.19759 1.22894 1.25457 1.31277 1.32521 1.36645 1.50098 1.68800 1.72844 22.35505 22.41223 22.49699 22.57409 22.61828 22.61870 22.65396 22.66257 22.75974 31.51785 41.52193 41.55636 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C H H H H H H H H H H H H H H H -0.309902 -0.300404 -0.460256 0.248304 -0.384076 -0.707485 -0.706892 0.166248 0.291872 -0.254387 -0.511449 -0.663345 0.204391 0.250298 0.224096 0.217545 0.261114 0.340261 0.216848 0.225617 0.227737 0.219195 0.235407 0.213857 0.247169 0.224034 0.284204 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.309902 -0.300404 -0.119995 0.248304 0.070613 -0.004731 -0.036690 0.166248 0.291872 0.200215 -0.227245 0.021716 0.00000 1.43070534e-01 4.97706817e-03 -5.84257986e-01 1.37736620e+02 -3.47381015e+00 8.87083625e+01 -1.11074413e+01 2.28871030e+00 1.01232720e+02 -16.8790 -5.1864 0.0004 0.0005 0.0007 3.7122 32.4062 47.7148 80.2922 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.3715 47.6215 80.2820 90.3664 101.8850 120.2489 166.0410 178.6511 215.8346 231.8040 244.8554 250.7402 302.5075 329.7064 365.0311 379.3354 419.2947 439.7470 541.6415 543.6544 573.4695 631.8824 654.0723 669.4241 704.3659 709.5897 788.6201 800.3098 833.6271 894.8239 924.1826 973.6937 1001.3511 1035.9173 1056.1121 1063.8412 1094.7816 1114.5419 1153.7996 1163.3340 1186.6831 1226.5065 1281.2244 1294.1143 1330.4885 1355.9625 1384.6436 1386.7949 1390.7717 1451.9108 1458.8958 1461.6074 1463.9175 1475.3731 1476.2188 1483.4955 1484.3942 1487.0484 1658.0571 2136.3922 2983.1066 2989.3887 2997.5218 3003.8503 3025.9850 3060.1027 3079.9755 3084.9867 3086.7244 3087.5393 3102.8625 3111.4362 3114.2108 3425.4744 3567.2173 2.6786 3.3702 6.1485 3.5475 3.4038 3.4795 1.9083 2.4741 1.5482 1.4817 1.1732 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