Gaussian 09 GINC-KIMIK2063 CBGUSER 000074148 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.1284 0 1 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24672.inp" -scrdir="/scratch/" chk=000074148.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000074148 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 3 5 7 4 6 8 4 13 14 6 15 16 9 11 10 12 17 18 19 20 21 22 23 24 25 26 1.3948 1.3949 1.4545 1.3949 1.3948 1.4545 1.3949 1.0868 1.0868 1.395 1.0864 1.0864 1.5181 1.3596 1.5182 1.3595 1.0955 1.0948 1.0959 1.0955 1.0948 1.0959 1.0859 1.0845 1.0859 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 7 17 17 18 8 8 8 20 20 21 7 7 23 8 8 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 7 6 8 8 4 13 13 3 14 14 6 15 15 5 16 16 9 11 11 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 25 26 26 120.0035 120.006 119.9905 119.9979 119.9961 120.006 119.998 122.2801 117.7129 120.0041 122.2751 117.7118 119.9944 122.0279 117.9757 120.0021 122.0203 117.9757 119.0212 122.4399 118.5346 119.0236 122.4403 118.5317 110.6787 110.851 111.8222 109.0416 106.9531 107.3401 110.6774 110.847 111.8258 109.0389 106.9578 107.3398 120.7801 123.0798 116.1221 120.7776 123.0812 116.123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 13 13 1 1 15 15 1 1 1 11 11 11 1 1 9 9 2 2 2 12 12 12 2 2 10 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 12 4 13 4 13 6 15 6 15 9 11 9 11 3 14 3 14 5 16 5 16 10 12 10 12 2 14 2 14 2 16 2 16 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21 22 25 26 25 26 0.0095 -178.8738 -179.9922 1.1245 -0.0001 -179.4702 -179.9984 0.5316 -149.2293 30.0065 30.769 -149.9952 0.0095 -178.8738 -179.9967 1.12 -0.0001 -179.4764 -179.9938 0.5298 -149.2252 30.0067 30.7686 -149.9996 -0.0142 178.9192 178.9193 -2.1472 -0.0046 179.4927 179.4866 -1.0161 48.0931 -73.0328 167.2275 -131.1728 107.7013 -12.0384 -179.6067 1.9957 -0.3673 -178.7649 48.1026 -73.0164 167.2446 -131.1595 107.7216 -12.0175 -179.6068 2.0064 -0.3713 -178.7582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 156 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4740 LenP2D= 16398. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.16D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00526 0.00653 0.01368 0.01403 0.01612 0.01876 0.01963 0.02035 0.02156 0.02157 0.02157 0.02161 0.02168 0.02252 0.02617 0.02624 0.02625 0.03052 0.06795 0.07026 0.07081 0.07083 0.14481 0.15955 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16048 0.16104 0.16562 0.21999 0.22942 0.23370 0.24999 0.24999 0.25000 0.25015 0.25350 0.29206 0.30546 0.31172 0.34138 0.34159 0.34185 0.34266 0.34274 0.34368 0.35187 0.35228 0.35234 0.35250 0.35290 0.35317 0.35462 0.35655 0.37664 0.40537 0.42075 0.42816 0.43360 0.46074 0.46486 0.50165 0.53039 0.56603 RFO step: Lambda=-6.66088505D-08. 1 2 0.00101906 0.00000053 0.00000035 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.69794 2.68617 2.82303 2.69794 2.68617 2.82303 2.64958 2.06930 2.06930 2.66456 2.06853 2.06853 2.87773 2.58205 2.87773 2.58205 2.09078 2.09233 2.08345 2.09078 2.09233 2.08345 2.06958 2.06920 2.06958 2.06920 2.03515 2.13494 2.11309 2.03515 2.13493 2.11309 2.12428 2.08899 2.06987 2.12428 2.08899 2.06988 2.12371 2.09076 2.06869 2.12371 2.09076 2.06869 2.05456 2.14295 2.08564 2.05456 2.14294 2.08565 1.94534 1.94507 1.93290 1.87117 1.88814 1.87832 1.94535 1.94507 1.93290 1.87117 1.88814 1.87832 2.11153 2.14583 2.02572 2.11153 2.14583 2.02572 0.00855 -3.12360 -3.13589 0.01514 -0.00958 3.13946 3.13482 0.00067 -2.95562 0.19512 0.18300 -2.94944 0.00855 -3.12360 -3.13589 0.01515 -0.00959 3.13946 3.13482 0.00068 -2.95559 0.19514 0.18303 -2.94943 -0.00846 3.12380 3.12380 -0.02714 0.01061 -3.13835 -3.13835 -0.00411 0.96690 -1.12285 3.06992 -2.18353 2.00991 -0.08051 -3.13182 0.02540 0.01908 -3.10689 0.96688 -1.12286 3.06991 -2.18354 2.00990 -0.08051 -3.13181 0.02541 0.01908 -3.10689 -0.00001 0.00003 0.00006 -0.00001 0.00003 0.00006 -0.00002 -0.00001 -0.00001 -0.00005 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 -0.00002 -0.00004 0.00005 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00004 -0.00003 -0.00001 0.00001 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00008 -0.00003 0.00001 0.00008 -0.00003 0.00001 -0.00011 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 0.00002 -0.00007 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00009 0.00009 0.00000 -0.00009 0.00010 0.00000 0.00005 -0.00001 -0.00003 0.00005 -0.00001 -0.00003 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 0.00000 0.00009 -0.00010 0.00000 0.00009 -0.00010 0.00007 -0.00002 0.00003 -0.00004 0.00002 -0.00006 0.00007 -0.00002 0.00003 -0.00004 0.00002 -0.00006 -0.00004 0.00007 -0.00002 -0.00004 0.00007 -0.00002 0.00012 0.00015 0.00007 0.00010 0.00000 -0.00005 0.00005 0.00000 -0.00108 -0.00110 -0.00113 -0.00116 0.00012 0.00015 0.00007 0.00010 0.00000 -0.00005 0.00005 0.00000 -0.00108 -0.00110 -0.00113 -0.00116 -0.00018 -0.00021 -0.00021 -0.00024 -0.00006 -0.00001 -0.00001 0.00004 0.00013 0.00014 0.00021 0.00015 0.00017 0.00023 0.00002 0.00004 0.00000 0.00002 0.00012 0.00014 0.00021 0.00015 0.00016 0.00023 0.00002 0.00004 0.00000 0.00002 -0.00013 0.00010 0.00012 -0.00013 0.00010 0.00012 0.00006 0.00000 0.00000 -0.00012 -0.00002 -0.00002 0.00007 -0.00004 0.00007 -0.00004 0.00001 -0.00005 -0.00002 0.00001 -0.00005 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00002 0.00010 -0.00012 0.00002 0.00010 -0.00012 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00005 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00011 0.00004 -0.00006 0.00007 0.00009 -0.00001 -0.00011 0.00004 -0.00006 0.00007 0.00009 -0.00001 0.00004 0.00002 -0.00006 0.00003 0.00002 -0.00006 -0.00008 -0.00001 -0.00003 0.00004 0.00007 -0.00008 0.00002 -0.00013 0.00002 0.00045 0.00007 0.00051 -0.00008 -0.00001 -0.00003 0.00004 0.00007 -0.00007 0.00002 -0.00013 0.00001 0.00046 0.00007 0.00052 0.00009 0.00002 0.00002 -0.00004 -0.00007 0.00007 0.00007 0.00022 -0.00030 -0.00034 -0.00031 -0.00072 -0.00076 -0.00073 -0.00032 0.00004 0.00012 0.00048 -0.00029 -0.00032 -0.00029 -0.00072 -0.00076 -0.00072 -0.00034 0.00004 0.00012 0.00050 -0.00005 0.00007 0.00013 -0.00005 0.00007 0.00013 -0.00005 -0.00001 -0.00001 -0.00012 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00002 0.00002 -0.00005 -0.00002 0.00002 -0.00005 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00012 0.00017 -0.00005 -0.00012 0.00018 -0.00005 0.00007 0.00008 -0.00015 0.00007 0.00008 -0.00015 0.00006 -0.00006 0.00001 0.00006 -0.00006 0.00001 0.00000 0.00009 -0.00010 -0.00001 0.00010 -0.00010 -0.00004 0.00002 -0.00004 0.00003 0.00010 -0.00007 -0.00004 0.00002 -0.00004 0.00003 0.00010 -0.00007 -0.00001 0.00009 -0.00008 -0.00001 0.00009 -0.00008 0.00004 0.00014 0.00004 0.00014 0.00007 -0.00013 0.00007 -0.00013 -0.00106 -0.00065 -0.00106 -0.00065 0.00004 0.00013 0.00004 0.00014 0.00007 -0.00012 0.00007 -0.00013 -0.00107 -0.00064 -0.00107 -0.00064 -0.00009 -0.00019 -0.00019 -0.00028 -0.00013 0.00007 0.00007 0.00026 -0.00017 -0.00020 -0.00010 -0.00057 -0.00059 -0.00049 -0.00030 0.00008 0.00012 0.00050 -0.00016 -0.00018 -0.00008 -0.00057 -0.00060 -0.00050 -0.00032 0.00008 0.00012 0.00051 2.69788 2.68624 2.82316 2.69788 2.68624 2.82316 2.64954 2.06929 2.06929 2.66444 2.06850 2.06850 2.87773 2.58203 2.87773 2.58203 2.09081 2.09228 2.08343 2.09081 2.09228 2.08343 2.06956 2.06918 2.06956 2.06918 2.03503 2.13511 2.11304 2.03503 2.13511 2.11304 2.12435 2.08907 2.06972 2.12435 2.08907 2.06972 2.12377 2.09070 2.06870 2.12377 2.09070 2.06870 2.05456 2.14304 2.08555 2.05456 2.14304 2.08555 1.94530 1.94509 1.93287 1.87120 1.88824 1.87825 1.94530 1.94509 1.93287 1.87120 1.88824 1.87825 2.11153 2.14592 2.02564 2.11153 2.14592 2.02564 0.00859 -3.12347 -3.13585 0.01528 -0.00952 3.13933 3.13489 0.00055 -2.95668 0.19447 0.18194 -2.95009 0.00859 -3.12346 -3.13585 0.01528 -0.00952 3.13933 3.13488 0.00055 -2.95666 0.19450 0.18196 -2.95007 -0.00855 3.12361 3.12361 -0.02742 0.01048 -3.13828 -3.13828 -0.00385 0.96672 -1.12305 3.06982 -2.18410 2.00931 -0.08100 -3.13212 0.02548 0.01919 -3.10639 0.96672 -1.12304 3.06982 -2.18411 2.00931 -0.08101 -3.13213 0.02549 0.01920 -3.10638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000017 0.003574 0.001019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.810838e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 2 2 2 3 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 3 5 7 4 6 8 4 13 14 6 15 16 9 11 10 12 17 18 19 20 21 22 23 24 25 26 1.4277 1.4215 1.4939 1.4277 1.4215 1.4939 1.4021 1.095 1.095 1.41 1.0946 1.0946 1.5228 1.3664 1.5228 1.3664 1.1064 1.1072 1.1025 1.1064 1.1072 1.1025 1.0952 1.095 1.0952 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 5 4 4 6 1 1 4 2 2 3 1 1 6 2 2 5 1 1 9 2 2 10 7 7 7 17 17 18 8 8 8 20 20 21 7 7 23 8 8 25 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 5 7 7 6 8 8 4 13 13 3 14 14 6 15 15 5 16 16 9 11 11 10 12 12 17 18 19 18 19 19 20 21 22 21 22 22 23 24 24 25 26 26 116.6058 122.3228 121.0712 116.6058 122.3227 121.0713 121.7125 119.6903 118.5951 121.7125 119.6902 118.5951 121.6796 119.7917 118.5274 121.6796 119.7917 118.5274 117.7176 122.7817 119.4986 117.7177 122.7815 119.4987 111.46 111.4443 110.7472 107.2101 108.1824 107.6197 111.4602 111.4441 110.7472 107.2101 108.1824 107.6197 120.982 122.947 116.0654 120.982 122.9469 116.0655 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 5 5 7 7 3 3 7 7 3 3 5 5 6 6 8 8 4 4 8 8 4 4 6 6 1 1 13 13 1 1 15 15 1 1 1 11 11 11 1 1 9 9 2 2 2 12 12 12 2 2 10 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 3 3 3 3 5 5 5 5 7 7 7 7 4 4 4 4 6 6 6 6 8 8 8 8 4 4 4 4 6 6 6 6 9 9 9 9 9 9 11 11 11 11 10 10 10 10 10 10 12 12 12 4 13 4 13 6 15 6 15 9 11 9 11 3 14 3 14 5 16 5 16 10 12 10 12 2 14 2 14 2 16 2 16 17 18 19 17 18 19 23 24 23 24 20 21 22 20 21 22 25 26 25 0.49 -178.9692 -179.6731 0.8677 -0.5492 179.8777 179.6118 0.0386 -169.3445 11.1796 10.4853 -168.9907 0.4901 -178.9689 -179.6731 0.8678 -0.5493 179.8776 179.6118 0.0387 -169.3429 11.1806 10.4866 -168.9898 -0.4845 178.9803 178.9804 -1.5548 0.6076 -179.8141 -179.814 -0.2357 55.3991 -64.3345 175.8932 -125.1071 115.1593 -4.613 -179.4401 1.4555 1.093 -178.0115 55.3984 -64.3352 175.8926 -125.1074 115.1591 -4.6131 -179.4395 1.4557 1.093 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789758 0.000000 1.394792 2.416050 0.000000 2.415900 1.394879 1.394877 0.000000 1.394915 2.416038 2.416000 2.789720 0.000000 2.416051 1.394792 2.789757 2.415900 1.394980 0.000000 1.454483 4.244241 2.467800 3.746841 2.467712 3.746874 0.000000 4.244240 1.454482 3.746872 2.467750 3.746968 2.467798 5.698722 0.000000 2.561752 5.154512 3.784164 4.931841 2.967757 4.337227 1.518106 6.570646 0.000000 5.154752 2.561841 4.932041 3.784227 4.337555 2.968096 6.570834 1.518173 7.299246 0.000000 2.466859 5.104240 2.945677 4.319783 3.671157 4.843735 1.359559 6.529662 2.474856 7.476538 0.000000 5.104099 2.466843 4.319655 2.945524 4.843755 3.671184 6.529569 1.359536 7.476308 2.474858 7.248703 0.000000 2.178463 3.384888 1.086801 2.129972 3.415622 3.875826 2.724055 4.596633 4.132338 5.863323 2.716502 4.955181 0.000000 3.384709 2.178454 2.129926 1.086759 3.875750 3.415454 4.596627 2.723834 5.863163 4.132186 4.955374 2.716152 2.405924 0.000000 2.175631 3.386424 3.413681 3.875593 1.086386 2.132609 2.719287 4.599245 2.680447 4.947547 3.991943 5.764987 4.337485 4.961821 0.000000 3.386475 2.175440 3.875630 3.413567 2.132608 1.086385 4.599157 2.719348 4.947223 2.680777 5.764943 3.992008 4.961898 4.337284 2.414279 0.000000 2.782424 5.045327 3.921057 4.922566 2.994139 4.221633 2.163192 6.392533 1.095522 7.162190 3.257916 7.225695 4.343699 5.853495 2.724252 4.763755 0.000000 2.955444 5.323386 4.313782 5.330139 2.943041 4.297017 2.164775 6.688287 1.094757 7.199596 3.123417 7.736507 4.819250 6.335248 2.311050 4.722638 1.783602 0.000000 3.478411 6.168438 4.561259 5.812074 4.045701 5.416986 2.177750 7.599531 1.095921 8.373232 2.591350 8.452094 4.695954 6.669882 3.753436 6.042991 1.761072 1.764851 0.000000 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-0.43659 -0.10869 0.45704 -0.66839 0.51953 -0.23031 0.05360 0.15866 0.10723 -0.18392 0.07792 -0.22375 0.00604 -1.18594 -0.11327 0.02431 0.89216 2.48748 -1.95907 -1.15356 0.34584 -1.94382 0.08834 -0.25615 -0.09512 0.01109 0.04245 -0.02562 0.00951 0.04220 -0.08002 -0.02167 -0.09237 0.08340 0.00728 -0.05615 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 1.17430 0.81384 0.75885 0.41122 0.92495 0.93376 0.77956 -0.09487 -0.29269 0.21022 1.17430 0.81384 0.75885 0.41119 0.92495 0.93377 0.77958 -0.09487 -0.29269 0.21022 1.17434 0.81393 0.75106 0.55174 0.93626 0.93908 0.75959 0.11041 0.14499 0.24032 1.17434 0.81393 0.75107 0.55175 0.93626 0.93907 0.75956 0.11035 0.14501 0.24033 1.17433 0.81394 0.74949 0.55603 0.93631 0.94031 0.76307 0.08530 0.14065 0.24866 1.17433 0.81394 0.74949 0.55600 0.93633 0.94034 0.76307 0.08535 0.14065 0.24864 1.17442 0.81395 0.76203 0.34622 0.91061 0.87750 0.78996 -0.14451 -0.01683 0.12291 1.17442 0.81395 0.76203 0.34624 0.91060 0.87750 0.78996 -0.14453 -0.01680 0.12292 1.17418 0.81427 0.72541 0.72950 0.91900 0.90419 0.91695 0.22854 0.18840 0.21402 1.17418 0.81427 0.72541 0.72949 0.91899 0.90417 0.91696 0.22853 0.18843 0.21402 1.17439 0.81415 0.74993 0.61544 0.93587 0.88445 0.81211 0.25497 0.20763 0.26929 1.17439 0.81415 0.74994 0.61539 0.93589 0.88447 0.81214 0.25500 0.20763 0.26930 0.52000 0.23391 0.52002 0.23387 0.52130 0.24249 0.52130 0.24249 0.51227 0.25369 0.51380 0.26047 0.51355 0.25574 0.51229 0.25365 0.51378 0.26050 0.51355 0.25573 0.51825 0.26369 0.51947 0.25350 0.51825 0.26369 0.51951 0.25340 0.0000 -0.7022 0.0000 0.7022 -66.6470 -66.0712 -76.8697 0.0003 -1.4688 0.0004 3.2157 3.7914 -7.0071 0.0003 -1.4688 0.0004 0.0023 5.5749 -0.0005 -0.0018 -6.3413 -0.0013 0.0008 1.2901 -0.0005 7.1934 -2818.9089 -531.6977 -176.8717 0.0031 -6.4774 -0.0042 0.0021 -6.8284 0.0011 -592.6859 -564.1874 -127.8305 0.0018 20.7889 0.0000 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 0 144.1284 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903063 0.000000 1.427686 2.471567 0.000000 2.471567 1.427686 1.402099 0.000000 1.421459 2.472628 2.424162 2.802419 0.000000 2.472628 1.421459 2.802419 2.424162 1.410023 0.000000 1.493884 4.396891 2.559442 3.848371 2.538527 3.840570 0.000000 4.396890 1.493884 3.848370 2.559440 3.840571 2.538528 5.890661 0.000000 2.582034 5.272579 3.906926 5.047096 2.948006 4.354092 1.522829 6.723007 0.000000 5.272584 2.582036 5.047096 3.906924 4.354099 2.948014 6.723011 1.522829 7.296063 0.000000 2.511771 5.270011 3.006371 4.404827 3.788491 4.977437 1.366362 6.739567 2.497013 7.735497 0.000000 5.270006 2.511769 4.404822 3.006366 4.977434 3.788490 6.739563 1.366362 7.735491 2.497013 7.407171 0.000000 2.187707 3.449508 1.095025 2.152820 3.425274 3.897114 2.786304 4.711321 4.278298 6.013090 2.705166 5.041618 0.000000 3.449509 2.187706 2.152821 1.095026 3.897115 3.425273 4.711324 2.786300 6.013092 4.278292 5.041624 2.705160 2.450434 0.000000 2.182860 3.448694 3.426601 3.896733 1.094618 2.158837 2.756095 4.696897 2.559928 4.942889 4.107549 5.918118 4.347269 4.991547 0.000000 3.448694 2.182860 3.896733 3.426601 2.158837 1.094618 4.696896 2.756097 4.942880 2.559940 5.918121 4.107550 4.991546 4.347268 2.455558 0.000000 2.853031 5.228718 4.165403 5.160940 2.923495 4.229296 2.185389 6.612483 1.106394 7.108989 3.262690 7.646682 4.647172 6.154980 2.423103 4.704032 0.000000 2.916784 5.328103 4.306443 5.304884 2.908821 4.255629 2.185816 6.717387 1.107214 7.108222 3.206342 7.837104 4.819625 6.322119 2.270642 4.686616 1.781835 0.000000 3.512074 6.310084 4.717177 5.960525 4.038674 5.446346 2.173490 7.777340 1.102514 8.391376 2.592558 8.743722 4.887710 6.863325 3.644772 6.044368 1.789109 1.783389 0.000000 5.228718 2.853030 5.160933 4.165395 4.229303 2.923505 6.612482 2.185391 7.108982 1.106394 7.646684 3.262693 6.154969 4.647157 4.704043 2.423125 7.031601 6.765542 8.197713 0.000000 5.328116 2.916790 5.304896 4.306451 4.255641 2.908830 6.717401 2.185814 7.108232 1.107214 7.837120 3.206339 6.322130 4.819630 4.686629 2.270649 6.765560 6.940621 8.206948 1.781834 0.000000 6.310087 3.512074 5.960523 4.717173 5.446353 4.038681 7.777342 2.173490 8.391376 1.102514 8.743726 2.592559 6.863319 4.887700 6.044378 3.644785 8.197722 8.206936 9.484669 1.789110 1.783389 0.000000 3.509903 6.335345 4.098405 5.498152 4.678808 5.949735 2.146384 7.813640 2.707779 8.768110 1.095177 8.499013 3.743414 6.121786 4.814833 6.834384 3.521911 3.436467 2.331392 8.647057 8.826337 9.792886 0.000000 2.791291 5.167412 2.735364 4.075686 4.189224 5.170016 2.166402 6.562707 3.519778 7.705797 1.094975 7.053742 2.084638 4.502885 4.734229 6.196980 4.220830 4.161411 3.687529 7.668139 7.932117 8.645993 1.858017 0.000000 6.335342 3.509902 5.498146 4.098399 5.949734 4.678809 7.813637 2.146384 8.768106 2.707780 8.499012 1.095177 6.121777 3.743405 6.834385 4.814837 8.647059 8.826323 9.792883 3.521915 3.436465 2.331394 9.591218 8.138752 0.000000 5.167403 2.791286 4.075678 2.735357 5.170008 4.189218 6.562697 2.166402 7.705786 3.519779 7.053737 1.094976 4.502875 2.084634 6.196971 4.734224 7.668133 7.932098 8.645985 4.220832 4.161410 3.687530 8.138748 6.572982 1.858017 0.000000 2.5544754 0.4595212 0.3935865 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5050 NPrTT= 25494 LenC2= 4724 LenP2D= 16284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.732532294986 -464.832944195641 -0.100411900655 -464.979255922008 -0.146311726367 -464.975006855139 0.004249066869 -464.982624865695 -0.007618010555 -464.982901845754 -0.000276980060 -464.982905491609 -0.000003645855 -464.982907130905 -0.000001639295 -464.983002350549 -0.000095219644 -464.983002682082 -0.000000331533 -464.983002657022 0.000000025060 -464.983002714357 -0.000000057335 -464.983002717187 -0.000000002830 -464.983002717298 -0.000000000111 -464.983002717322 -0.000000000025 -464.983002717327 -0.000000000005 -464.983002717 16 4.631212779681e+02 -2.346560887805e+03 7.844322915263e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99155131e-06 -2.76285109e-01 -4.20801489e-06 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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.016382162 -0.001953991 -0.000846463 0.016359001 -0.001776763 0.000843434 0.014482566 0.013838441 0.000635459 -0.014447485 0.013787833 -0.000631808 0.009520924 -0.012171785 0.002389355 -0.009532573 -0.012285225 -0.002393934 -0.027272332 0.002076854 0.001286830 0.027284586 0.002026062 -0.001314830 0.001104519 0.002530049 -0.000476570 -0.001141922 0.002525502 0.000540563 -0.001534961 0.000771536 0.000130436 0.001578906 0.000724713 -0.000144049 -0.006947329 0.002127299 0.000437562 0.006959502 0.002153969 -0.000439724 -0.006183745 -0.002876145 0.000518451 0.006178966 -0.002887321 -0.000515610 0.003808854 -0.003937599 0.005026486 0.001173700 -0.008347433 -0.001596662 -0.004345850 0.002295002 -0.001918752 -0.003817143 -0.003940482 -0.005062089 -0.001170508 -0.008328835 0.001584779 0.004354802 0.002302928 0.001916629 -0.006637437 0.000697930 0.000602479 0.003943634 0.004943370 -0.004480166 0.006637677 0.000701606 -0.000604406 -0.003974189 0.005002483 0.004512602 0.027284586 0.007235675 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -464.992853452294 -464.992987378988 -0.000133926694 -464.992987230627 0.000000148361 -464.992969022983 0.000018207643 -464.992968558881 0.000000464102 -464.992969373112 -0.000000814230 -464.992969419472 -0.000000046360 -464.992969420398 -0.000000000927 -464.992969420513 -0.000000000115 -464.992969420537 -0.000000000024 -464.992969420549 -0.000000000012 -464.992969421 11 4.624199526591e+02 -2.325958808922e+03 7.745172858882e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 402653184 MDV= 341775244 LenX= 341775244 LenY= 341752899 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= 11026 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 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 -9.918343 -9.918335 -9.915326 -9.915306 -9.903872 -9.903536 -9.903410 -9.903102 -9.891134 -9.891130 -9.888585 -9.888579 -0.783839 -0.742760 -0.712032 -0.675870 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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 1.17439 0.81387 0.75478 0.47651 0.90481 0.91919 0.76739 -0.08644 -0.29972 0.21230 1.17439 0.81387 0.75478 0.47651 0.90481 0.91919 0.76739 -0.08644 -0.29972 0.21230 1.17437 0.81396 0.74919 0.56613 0.92653 0.93053 0.75688 0.10180 0.12410 0.24563 1.17437 0.81396 0.74919 0.56613 0.92653 0.93053 0.75688 0.10180 0.12410 0.24563 1.17437 0.81394 0.74738 0.58813 0.92698 0.93202 0.75750 0.08095 0.13148 0.25995 1.17437 0.81394 0.74738 0.58813 0.92698 0.93202 0.75750 0.08096 0.13147 0.25995 1.17447 0.81399 0.76255 0.35316 0.89476 0.90892 0.75119 -0.14255 -0.10009 0.19668 1.17447 0.81399 0.76255 0.35316 0.89476 0.90892 0.75119 -0.14255 -0.10008 0.19667 1.17420 0.81427 0.72306 0.74119 0.91725 0.89032 0.91959 0.23905 0.18072 0.21842 1.17420 0.81427 0.72306 0.74119 0.91725 0.89032 0.91959 0.23904 0.18072 0.21842 1.17440 0.81418 0.74824 0.62869 0.93209 0.92243 0.76633 0.24188 0.18269 0.29115 1.17440 0.81418 0.74824 0.62869 0.93209 0.92243 0.76633 0.24188 0.18269 0.29115 0.51759 0.26456 0.51759 0.26456 0.51856 0.24502 0.51856 0.24502 0.50829 0.25963 0.50855 0.26454 0.51116 0.26132 0.50829 0.25963 0.50855 0.26454 0.51116 0.26132 0.51362 0.27015 0.51580 0.26909 0.51362 0.27015 0.51580 0.26909 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 C C C C C C C C C C C C H H H H H H H H H H H H H H 0.362910 0.362911 -0.389121 -0.389122 -0.412682 -0.412683 0.386907 0.386906 -0.818072 -0.818071 -0.702074 -0.702074 0.217849 0.217849 0.236422 0.236421 0.232076 0.226912 0.227528 0.232077 0.226912 0.227528 0.216230 0.215114 0.216230 0.215114 0.00000 3.62427347e-06 -2.92488152e-01 -1.05197756e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -0.7434 0.0000 0.7434 -65.3032 -65.0114 -78.8022 0.0000 -0.5846 0.0001 4.4024 4.6942 -9.0966 0.0000 -0.5846 0.0001 -0.0026 6.1822 0.0010 -0.0012 -7.1280 -0.0002 -0.0010 -4.4670 0.0006 3.7356 -2931.9756 -604.2223 -113.3060 -0.0101 15.9477 -0.0119 -0.0025 19.1822 -0.0033 -613.5555 -598.1950 -132.5558 -0.0003 17.9659 -0.0040 0 -464.9929694 3.866E-9 2.214E-5 3.2730735,3.4900235,-6.763097,0.0000003,-0.4346347,0.0001022 C01 [X(C12H14)] 0.0000036 -0.2924882 -0.0000105 @ 0.000006591 0.000057913 -0.000007846 -0.000006653 0.000057778 0.000007930 0.000027539 -0.000034777 -0.000009007 -0.000027740 -0.000034728 0.000009107 0.000083129 -0.000026696 -0.000006963 -0.000082922 -0.000026717 0.000007026 -0.000041270 -0.000007809 0.000023362 0.000041357 -0.000007622 -0.000024391 -0.000009842 -0.000001809 -0.000022531 0.000009633 -0.000001824 0.000023179 -0.000007838 -0.000008654 0.000016243 0.000007979 -0.000008515 -0.000016455 0.000018274 0.000002448 0.000016869 -0.000018407 0.000002359 -0.000016892 -0.000001173 0.000011486 0.000008404 0.000001298 0.000011427 -0.000008409 0.000016932 -0.000001604 0.000004682 -0.000016998 0.000013267 0.000010605 0.000006134 0.000000022 -0.000012812 -0.000017066 -0.000001463 -0.000004696 0.000017018 0.000013067 -0.000010653 -0.000006134 0.000000027 0.000012839 0.000007256 0.000004962 -0.000003804 -0.000017260 -0.000008676 -0.000014052 -0.000007260 0.000004929 0.000004005 0.000017419 -0.000008792 0.000014258 144.1284 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000074148 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H14)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25234.inp" -scrdir="/scratch/" chk=000074148-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000074148 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000084 0.000022 0.027829 0.007586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.879132e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 624.0285825133 148 344 148 43 43 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 26 26 26 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 0 144.1284 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.903063 0.000000 1.427686 2.471567 0.000000 2.471567 1.427685 1.402099 0.000000 1.421459 2.472629 2.424162 2.802419 0.000000 2.472629 1.421459 2.802419 2.424161 1.410023 0.000000 1.493884 4.396891 2.559442 3.848371 2.538527 3.840570 0.000000 4.396890 1.493884 3.848370 2.559440 3.840571 2.538528 5.890661 0.000000 2.582035 5.272580 3.906926 5.047096 2.948007 4.354093 1.522828 6.723008 0.000000 5.272584 2.582036 5.047096 3.906924 4.354099 2.948014 6.723012 1.522828 7.296064 0.000000 2.511771 5.270011 3.006371 4.404827 3.788492 4.977438 1.366362 6.739567 2.497012 7.735498 0.000000 5.270006 2.511769 4.404822 3.006366 4.977434 3.788490 6.739563 1.366362 7.735492 2.497012 7.407172 0.000000 2.187706 3.449508 1.095025 2.152820 3.425273 3.897114 2.786304 4.711321 4.278298 6.013090 2.705166 5.041618 0.000000 3.449509 2.187706 2.152821 1.095026 3.897115 3.425274 4.711324 2.786301 6.013093 4.278292 5.041625 2.705161 2.450434 0.000000 2.182860 3.448694 3.426602 3.896733 1.094617 2.158837 2.756095 4.696897 2.559929 4.942890 4.107550 5.918118 4.347268 4.991547 0.000000 3.448694 2.182861 3.896734 3.426601 2.158836 1.094618 4.696896 2.756098 4.942880 2.559941 5.918121 4.107550 4.991546 4.347269 2.455558 0.000000 2.853032 5.228718 4.165404 5.160940 2.923495 4.229296 2.185389 6.612483 1.106395 7.108989 3.262691 7.646683 4.647172 6.154980 2.423103 4.704031 0.000000 2.916785 5.328103 4.306444 5.304884 2.908821 4.255629 2.185816 6.717388 1.107214 7.108222 3.206342 7.837105 4.819624 6.322119 2.270642 4.686616 1.781834 0.000000 3.512074 6.310085 4.717178 5.960525 4.038674 5.446347 2.173490 7.777340 1.102513 8.391376 2.592558 8.743722 4.887710 6.863325 3.644772 6.044368 1.789110 1.783389 0.000000 5.228717 2.853030 5.160932 4.165394 4.229302 2.923504 6.612482 2.185390 7.108982 1.106394 7.646684 3.262693 6.154968 4.647157 4.704043 2.423125 7.031600 6.765542 8.197713 0.000000 5.328116 2.916790 5.304896 4.306451 4.255641 2.908830 6.717401 2.185814 7.108233 1.107214 7.837120 3.206339 6.322130 4.819630 4.686629 2.270649 6.765560 6.940622 8.206948 1.781834 0.000000 6.310087 3.512075 5.960523 4.717173 5.446353 4.038681 7.777343 2.173490 8.391377 1.102514 8.743727 2.592559 6.863320 4.887701 6.044378 3.644786 8.197722 8.206937 9.484670 1.789110 1.783389 0.000000 3.509903 6.335345 4.098405 5.498152 4.678808 5.949735 2.146384 7.813641 2.707778 8.768111 1.095177 8.499013 3.743414 6.121786 4.814833 6.834384 3.521911 3.436466 2.331392 8.647057 8.826337 9.792886 0.000000 2.791291 5.167413 2.735364 4.075687 4.189225 5.170017 2.166403 6.562707 3.519778 7.705797 1.094976 7.053743 2.084638 4.502885 4.734229 6.196980 4.220831 4.161412 3.687529 7.668139 7.932118 8.645993 1.858017 0.000000 6.335341 3.509901 5.498146 4.098398 5.949734 4.678808 7.813637 2.146383 8.768105 2.707779 8.499012 1.095176 6.121777 3.743405 6.834384 4.814837 8.647058 8.826323 9.792882 3.521914 3.436464 2.331394 9.591218 8.138752 0.000000 5.167402 2.791286 4.075677 2.735357 5.170008 4.189217 6.562697 2.166402 7.705786 3.519779 7.053737 1.094976 4.502875 2.084634 6.196971 4.734224 7.668132 7.932099 8.645985 4.220832 4.161410 3.687530 8.138748 6.572983 1.858017 0.000000 C12H14 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 0 144.1284 AuxInfo=1/0/N:11,9,12,10,3,5,4,6,7,8,1,2/E:(1,3)(2,4)(5,6,7,8)(9,10)(11,12)/CRV:1.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:26C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHH/rB:;s1;s2s3;s1;s2s5;s1;s2;s7;s8;s7;s8;s3;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.5544757 0.4595211 0.3935865 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= 5050 NPrTT= 25494 LenC2= 4724 LenP2D= 16284. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.26D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 144 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -464.759203112733 -464.850624720412 -0.091421607679 -464.984967429703 -0.134342709291 -464.981346114026 0.003621315677 -464.992737024779 -0.011390910753 -464.992974153641 -0.000237128862 -464.992981347933 -0.000007194292 -464.992984804735 -0.000003456802 -464.992968080599 0.000016724136 -464.992968341243 -0.000000260645 -464.992968353930 -0.000000012687 -464.992968388465 -0.000000034536 -464.992968389860 -0.000000001394 -464.992968389953 -0.000000000093 -464.992968389990 -0.000000000037 -464.992968389979 0.000000000010 -464.992968390 16 4.624199510386e+02 -2.325958756591e+03 7.745172546496e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 402653184 MDV= 341774996 LenX= 341774996 LenY= 341752651 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= 11026 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453433. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.57D-15 1.23D-09 XBig12= 6.88D+02 2.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.57D-15 1.23D-09 XBig12= 1.25D+02 3.62D+00. 78 vectors produced by pass 2 Test12= 5.57D-15 1.23D-09 XBig12= 7.55D-01 1.07D-01. 78 vectors produced by pass 3 Test12= 5.57D-15 1.23D-09 XBig12= 1.63D-04 1.67D-03. 40 vectors produced by pass 4 Test12= 5.57D-15 1.23D-09 XBig12= 1.03D-08 1.02D-05. 4 vectors produced by pass 5 Test12= 5.57D-15 1.23D-09 XBig12= 5.06D-13 8.19D-08. 2 vectors produced by pass 6 Test12= 5.57D-15 1.23D-09 XBig12= 5.90D-16 5.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 358 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.816 0.000 135.282 5.489 0.000 63.974 432.984 0.000 288.542 17.925 0.000 98.739 (Enter /mnt/data/applications/G09/g09/l716.exe) PT882.100S Tue Jun 6 20:12:01 2017 -9.91834 -9.91834 -9.91533 -9.91531 -9.90387 -9.90354 -9.90341 -9.90310 -9.89113 -9.89113 -9.88859 -9.88858 -0.78384 -0.74276 -0.71203 -0.67587 -0.65492 -0.62111 -0.61584 -0.56319 -0.53912 -0.49473 -0.49013 -0.44316 -0.41757 -0.41459 -0.39779 -0.37558 -0.37435 -0.37064 -0.36951 -0.36429 -0.34527 -0.33047 -0.32535 -0.31822 -0.31572 -0.29608 -0.28509 -0.26708 -0.22943 -0.22193 -0.18724 -0.07491 -0.03616 -0.02107 0.03862 0.08289 0.08966 0.11074 0.11327 0.12079 0.12298 0.12855 0.13177 0.14938 0.15140 0.15835 0.16393 0.17172 0.17211 0.18498 0.19511 0.20705 0.21181 0.21986 0.24461 0.24487 0.25259 0.25273 0.26416 0.27658 0.28823 0.29737 0.31337 0.31547 0.31968 0.32678 0.33670 0.34228 0.35142 0.36188 0.37367 0.37408 0.38339 0.39453 0.40619 0.41057 0.41928 0.42108 0.42787 0.43858 0.45817 0.46090 0.46121 0.47171 0.49917 0.51973 0.54830 0.55920 0.56615 0.58332 0.63141 0.63441 0.64094 0.67436 0.71881 0.78676 0.79259 0.79937 0.81710 0.89070 0.89271 0.93456 0.95077 0.95326 0.97567 1.03826 1.05102 1.06097 1.07437 1.07818 1.08757 1.09593 1.11371 1.15036 1.17130 1.17764 1.22068 1.23356 1.24563 1.30288 1.33703 1.36573 1.42550 1.47483 22.29812 22.48667 22.54119 22.57673 22.62263 22.62799 22.65221 22.65722 22.71850 22.72404 22.76052 22.79514 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 C C C C C C C C C C C C H H H H H H H H H H H H H H 0.362912 0.362912 -0.389115 -0.389115 -0.412668 -0.412669 0.386895 0.386894 -0.818070 -0.818069 -0.702070 -0.702070 0.217844 0.217844 0.236410 0.236409 0.232075 0.226913 0.227528 0.232075 0.226913 0.227528 0.216231 0.215116 0.216231 0.215116 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.362912 0.362912 -0.171271 -0.171271 -0.176258 -0.176259 0.386895 0.386894 -0.131554 -0.131553 -0.270723 -0.270723 0.00000 -6.26992242e-07 -2.92507089e-01 6.94974939e-06 2.29815867e+02 8.64394118e-05 1.35281829e+02 5.48917340e+00 5.22678455e-05 6.39736577e+01 -4.5618 -3.3795 -0.0007 -0.0007 -0.0004 15.1959 26.2499 29.7266 74.3549 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 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 26.1031 29.4265 74.3454 158.0898 219.7585 232.9137 235.7686 272.8372 294.8899 400.8684 403.0731 426.2059 432.0098 482.8964 505.1415 529.4385 552.0036 633.4339 643.0699 656.8532 699.6493 772.0999 777.2576 833.3327 855.7097 925.4511 925.9620 928.9580 930.3235 963.8960 974.1923 1000.6706 1003.7668 1008.5854 1050.0375 1050.0898 1102.3064 1133.1834 1141.9077 1215.6063 1303.5521 1310.5280 1322.7169 1356.5815 1394.1948 1396.3146 1422.5514 1426.5882 1430.5565 1470.5386 1470.7950 1483.8876 1484.6401 1512.8070 1556.6963 1616.4201 1638.5738 1642.4179 2973.3429 2973.5002 3050.0463 3050.0944 3093.0969 3093.3704 3104.0115 3104.1575 3132.6627 3139.5103 3154.8800 3163.5087 3202.2128 3202.4298 2.8293 3.0997 3.9145 3.4398 2.4399 1.0794 1.2539 2.9302 3.8102 2.7671 3.1303 2.6321 3.5842 3.1001 2.5441 2.6167 1.7042 5.1003 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