Gaussian 09 GINC-KIMIK2028 CBGUSER 000242995 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 120.0624 0 1 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5308.inp" -scrdir="/scratch/" chk=000242995.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 000242995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 9 9 9 5 7 6 8 21 5 6 10 11 12 13 8 9 14 15 16 17 18 19 20 1.4474 1.4536 1.2106 1.4255 0.9917 1.5271 1.5124 1.111 1.1131 1.1047 1.1048 1.5198 1.5176 1.1039 1.104 1.1073 1.1162 1.0955 1.0984 1.0992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 5 5 5 6 6 10 1 1 1 4 4 12 2 2 4 1 1 1 9 9 14 3 3 3 6 6 16 7 7 7 18 18 19 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 21 6 10 11 10 11 11 4 12 13 12 13 13 4 8 8 9 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 113.905 110.0302 111.9859 109.9539 109.181 109.7608 109.7475 106.0346 104.3626 109.7436 108.7112 112.5385 111.416 109.8741 122.6756 120.7508 116.5647 103.8387 108.4286 109.1582 112.5546 112.5197 110.0524 111.3547 108.6809 104.8259 111.1244 112.0809 108.519 111.4872 111.4432 110.9876 108.0248 108.0726 106.6211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 5 5 5 21 21 21 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 2 2 2 4 4 4 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 4 12 13 9 14 15 6 16 17 1 12 13 1 12 13 1 12 13 2 8 2 8 2 8 3 16 17 3 16 17 18 19 20 18 19 20 18 19 20 -174.3883 -53.572 66.6203 175.4978 -64.6037 55.2883 30.6009 -92.1287 152.0016 75.558 -43.3767 -167.3037 -162.1335 78.9318 -44.9952 -46.1937 -165.1284 70.9446 114.8382 -66.238 -7.5804 171.3434 -123.7357 55.1881 -18.1808 103.1342 -135.2524 162.8733 -75.8117 45.8017 174.3894 -64.8213 53.8524 57.3341 178.1235 -63.2028 -67.7044 53.0849 171.7586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 104 126 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2960 LenP2D= 10530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 3.84D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 104 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00196 0.00268 0.00320 0.00505 0.00882 0.01042 0.01257 0.02632 0.04713 0.05372 0.05596 0.05684 0.05714 0.05825 0.05941 0.06164 0.06805 0.07626 0.09071 0.11066 0.11206 0.11798 0.12896 0.13360 0.13573 0.13587 0.15843 0.15954 0.16122 0.16820 0.21895 0.22153 0.22786 0.23469 0.25275 0.25960 0.27177 0.29823 0.30698 0.31829 0.32125 0.32394 0.32520 0.32721 0.33183 0.33210 0.33253 0.33534 0.33782 0.33870 0.34154 0.34848 0.38008 0.41242 0.42216 0.49227 0.84257 RFO step: Lambda=-1.58319106D-08. 1 2 3 0.00171581 0.00000231 0.00000000 0.00000177 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.77025 2.78388 2.39008 2.73293 1.88925 2.91417 2.87659 2.08835 2.08713 2.10016 2.10121 2.87890 2.88694 2.10294 2.10179 2.09990 2.09879 2.08825 2.08542 2.08548 1.96830 1.86031 1.92413 1.89539 1.90037 1.89948 1.93778 1.90615 1.86346 1.93211 1.92748 1.92115 1.92129 1.89840 2.13256 2.08355 2.06622 1.87749 1.91105 1.91055 1.93944 1.93930 1.88595 1.95615 1.91920 1.93858 1.90091 1.86812 1.87840 1.92592 1.92815 1.93016 1.89353 1.89396 1.89112 -3.10677 -1.01573 1.08781 -3.13580 -1.02622 1.03827 -0.01934 -2.13640 2.06942 1.11182 -0.98627 -3.07877 -3.09180 1.09330 -0.99920 -1.01796 -3.11605 1.07463 1.33489 -1.76191 -0.74219 2.44419 -2.84078 0.34561 0.00647 2.13403 -2.12304 3.10456 -1.05106 0.97505 -3.13506 -1.04118 1.05242 1.05649 -3.13282 -1.03922 -1.04411 1.04976 -3.13982 -0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00006 -0.00026 0.00000 0.00013 0.00009 0.00004 0.00000 -0.00018 0.00000 0.00005 -0.00009 0.00014 0.00008 0.00001 0.00004 -0.00005 -0.00002 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00002 -0.00007 -0.00001 -0.00001 0.00009 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 0.00043 0.00022 0.00035 0.00005 0.00009 0.00009 0.00009 0.00010 0.00005 -0.00054 -0.00038 -0.00050 -0.00058 -0.00042 -0.00054 -0.00050 -0.00035 -0.00047 -0.00257 -0.00251 -0.00247 -0.00241 -0.00255 -0.00249 -0.00029 -0.00032 -0.00022 -0.00035 -0.00037 -0.00027 0.00019 0.00018 0.00017 0.00015 0.00014 0.00013 0.00014 0.00013 0.00013 -0.00002 0.00001 -0.00003 0.00001 -0.00007 0.00002 0.00005 0.00001 0.00001 0.00001 0.00000 0.00005 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00017 0.00005 0.00000 0.00007 -0.00001 -0.00008 -0.00003 0.00003 0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00005 -0.00008 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00000 -0.00006 0.00003 0.00001 0.00006 -0.00001 -0.00006 0.00005 -0.00001 0.00003 0.00000 -0.00001 -0.00002 -0.00004 0.00016 0.00018 0.00016 0.00003 0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00015 -0.00005 -0.00018 0.00004 -0.00009 -0.00004 -0.00004 0.00005 0.00009 0.00008 0.00017 0.00044 0.00039 0.00038 0.00046 0.00041 0.00040 0.00044 0.00039 0.00038 -0.00002 -0.00001 -0.00004 0.00001 -0.00006 -0.00003 0.00006 0.00002 -0.00001 -0.00001 0.00000 0.00007 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00011 -0.00020 0.00000 0.00020 0.00008 -0.00005 -0.00003 -0.00015 0.00000 0.00003 -0.00011 0.00015 0.00007 0.00005 0.00008 -0.00013 -0.00002 0.00000 -0.00002 0.00005 -0.00001 0.00000 0.00000 -0.00003 -0.00013 0.00002 0.00000 0.00015 -0.00002 -0.00009 0.00005 0.00000 0.00004 0.00001 0.00042 0.00020 0.00031 0.00021 0.00027 0.00025 0.00012 0.00012 0.00003 -0.00056 -0.00041 -0.00053 -0.00059 -0.00043 -0.00055 -0.00051 -0.00035 -0.00047 -0.00259 -0.00267 -0.00252 -0.00259 -0.00251 -0.00258 -0.00033 -0.00036 -0.00017 -0.00026 -0.00029 -0.00010 0.00063 0.00056 0.00055 0.00061 0.00054 0.00053 0.00059 0.00052 0.00051 2.77023 2.78387 2.39004 2.73294 1.88919 2.91414 2.87664 2.08837 2.08712 2.10014 2.10121 2.87897 2.88696 2.10294 2.10179 2.09988 2.09879 2.08824 2.08543 2.08547 1.96829 1.86020 1.92393 1.89539 1.90057 1.89956 1.93773 1.90613 1.86332 1.93211 1.92751 1.92104 1.92145 1.89847 2.13261 2.08363 2.06609 1.87747 1.91105 1.91053 1.93949 1.93928 1.88595 1.95615 1.91917 1.93845 1.90093 1.86813 1.87856 1.92590 1.92806 1.93021 1.89354 1.89401 1.89113 -3.10634 -1.01553 1.08812 -3.13558 -1.02595 1.03853 -0.01922 -2.13628 2.06945 1.11126 -0.98668 -3.07930 -3.09238 1.09287 -0.99975 -1.01847 -3.11640 1.07416 1.33230 -1.76458 -0.74471 2.44160 -2.84328 0.34303 0.00614 2.13368 -2.12321 3.10430 -1.05135 0.97495 -3.13443 -1.04062 1.05297 1.05710 -3.13228 -1.03869 -1.04353 1.05028 -3.13931 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000008 0.006536 0.001716 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.479805e-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 1 1 2 3 3 4 4 4 4 5 5 6 7 7 7 8 8 9 9 9 5 7 6 8 21 5 6 10 11 12 13 8 9 14 15 16 17 18 19 20 1.466 1.4732 1.2648 1.4462 0.9997 1.5421 1.5222 1.1051 1.1045 1.1114 1.1119 1.5234 1.5277 1.1128 1.1122 1.1112 1.1106 1.1051 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 5 5 5 6 6 10 1 1 1 4 4 12 2 2 4 1 1 1 9 9 14 3 3 3 6 6 16 7 7 7 18 18 19 1 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 7 21 6 10 11 10 11 11 4 12 13 12 13 13 4 8 8 9 14 15 14 15 15 6 16 17 16 17 17 18 19 20 19 20 20 112.7755 106.5877 110.2447 108.5979 108.883 108.832 111.0263 109.2146 106.7687 110.7018 110.4362 110.0738 110.082 108.7703 122.1869 119.3785 118.3855 107.5723 109.4952 109.4664 111.1215 111.1136 108.0571 112.0793 109.9623 111.0726 108.9142 107.0356 107.6247 110.3471 110.4748 110.5901 108.4915 108.5162 108.3531 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 5 5 5 21 21 21 6 6 6 10 10 10 11 11 11 5 5 10 10 11 11 2 2 2 4 4 4 1 1 1 14 14 14 15 15 1 1 1 1 1 1 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 5 5 5 7 7 7 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 4 12 13 9 14 15 6 16 17 1 12 13 1 12 13 1 12 13 2 8 2 8 2 8 3 16 17 3 16 17 18 19 20 18 19 20 18 19 -178.0046 -58.1972 62.3271 -179.6679 -58.7981 59.4887 -1.1079 -122.4068 118.569 63.7024 -56.5091 -176.4008 -177.1469 62.6416 -57.2501 -58.325 -178.5366 61.5718 76.4835 -100.9501 -42.5245 140.0418 -162.7645 19.8019 0.3709 122.2711 -121.6415 177.8784 -60.2214 55.8661 -179.6255 -59.6553 60.2992 60.5325 -179.4973 -59.5428 -59.8232 60.147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.126551 0.000000 4.086058 2.699041 0.000000 2.350209 2.393733 3.794401 0.000000 1.447411 3.427937 4.283907 1.527065 0.000000 2.994295 1.210638 2.433030 1.512388 2.519625 0.000000 1.453596 5.323469 4.963605 3.701454 2.431682 4.270451 0.000000 2.900430 2.378456 1.425476 2.579349 3.152801 1.519820 4.018059 0.000000 2.339090 6.126710 5.149883 4.657517 3.685782 5.004708 1.517599 4.305980 0.000000 3.312940 2.545422 4.585395 1.111033 2.173549 2.158221 4.560774 3.513490 5.650972 0.000000 2.470051 3.127917 4.181300 1.113079 2.165129 2.159589 3.894424 2.813323 4.601167 1.776659 0.000000 2.096563 3.354065 4.163071 2.201236 1.104676 2.694707 2.648078 3.338131 3.991000 2.673911 3.095868 0.000000 2.083640 4.297516 5.380832 2.187363 1.104799 3.474508 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19 H 1S 2S 20 H 1S 2S 21 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 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13237 0.85939 0.94259 0.90969 1.10245 1.15592 1.16838 0.29428 0.31834 0.39501 1.13247 0.85921 0.97579 0.83625 1.08452 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-1269.6123 -546.3482 -198.0198 -96.8401 -115.4053 -44.5930 -64.8818 -109.1405 -73.1176 -334.5364 -264.7693 -128.3948 -44.1311 -41.1624 -28.6403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716528 0.000000 4.391719 2.698064 0.000000 2.414862 2.442937 3.868417 0.000000 1.465952 3.156851 4.667140 1.542111 0.000000 2.905619 1.264777 2.463482 1.522223 2.513930 0.000000 1.473164 4.845378 5.552829 3.766962 2.447708 4.245839 0.000000 3.293166 2.410615 1.446207 2.615913 3.515015 1.523448 4.628469 0.000000 2.421368 5.736553 5.765615 4.825883 3.760936 5.058603 1.527705 4.996864 0.000000 3.372629 2.665643 4.558000 1.105110 2.164808 2.150454 4.592734 3.437457 5.791219 0.000000 2.629780 3.322060 4.104325 1.104461 2.168036 2.177945 4.029350 2.691327 4.887535 1.801246 0.000000 2.129784 2.914229 4.839197 2.188537 1.111355 2.736425 2.708875 3.937851 4.105302 2.522297 3.092834 0.000000 2.126887 4.137541 5.703064 2.189061 1.111913 3.480371 2.737550 4.464030 4.116718 2.487157 2.519549 1.807406 0.000000 2.121982 5.554516 6.471085 4.108625 2.697455 4.908281 1.112828 5.414097 2.190320 4.790165 4.272212 3.053204 2.512128 0.000000 2.121157 4.694151 5.682902 4.088448 2.702186 4.383599 1.112220 4.948016 2.189758 4.794262 4.605542 2.485732 3.109990 1.800753 0.000000 3.926207 3.134895 2.103242 2.880676 4.050426 2.157132 5.338954 1.111222 5.687029 3.570182 2.595508 4.644859 4.835678 5.996931 5.798767 0.000000 2.634027 3.109286 2.116608 2.818307 3.297987 2.132085 3.862112 1.110630 4.012920 3.840107 2.749421 3.840967 4.210403 4.687253 4.317689 1.793228 0.000000 3.392659 6.652968 6.761920 5.805127 4.603177 6.068786 2.174631 6.065867 1.105054 6.713840 5.913227 4.813399 4.838301 2.538231 2.533241 6.785375 5.092204 0.000000 2.671446 5.394383 5.081716 4.912573 4.052213 4.805219 2.175123 4.546867 1.103555 5.931731 5.039956 4.293858 4.654965 3.106553 2.536480 5.334270 3.559251 1.792354 0.000000 2.678478 6.159969 5.953350 4.936797 4.054490 5.293230 2.176608 5.056185 1.103588 5.935370 4.747801 4.647272 4.285526 2.534818 3.107014 5.557500 4.006260 1.792658 1.789605 0.000000 4.558584 2.093152 0.999749 3.866796 4.615244 2.348592 5.661485 1.979024 6.052091 4.401044 4.348519 4.568476 5.684437 6.581768 5.611140 2.745516 2.735456 6.998378 5.382923 6.390064 0.000000 2.2662439 0.8378063 0.6903995 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= 113 114 114 114 114 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 3081 NPrTT= 15450 LenC2= 2945 LenP2D= 10383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.25D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.677810630339 -460.752404345255 -0.074593714916 -460.845624634577 -0.093220289321 -460.494442863762 0.351181770814 -460.857628827175 -0.363185963412 -460.892428816737 -0.034799989562 -460.892891894645 -0.000463077908 -460.892932830271 -0.000040935626 -460.892933402735 -0.000000572465 -460.892969448920 -0.000036046185 -460.892969522672 -0.000000073752 -460.892969505853 0.000000016819 -460.892969545296 -0.000000039443 -460.892969547791 -0.000000002495 -460.892969547834 -0.000000000043 -460.892969547844 -0.000000000010 -460.892969548 16 4.592155975152e+02 -2.027123893133e+03 6.330105636359e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22517921. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.36386100e+00 -7.06564879e-01 2.43910560e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000310031 0.001381554 0.005569035 -0.061190447 -0.010272407 -0.047650726 -0.015944471 0.018150312 -0.009194371 -0.004026127 -0.020613659 0.001315664 0.001112391 0.000143768 0.008124405 0.055423283 0.005896418 0.047628170 -0.002939769 0.000947681 0.007456986 0.011175971 0.015426514 -0.001600814 0.005827722 0.006298870 0.002451217 -0.001453754 0.004712778 -0.001172039 0.003601006 0.003048982 -0.003390857 -0.001319918 -0.001670397 -0.005761447 -0.000195835 -0.005075639 -0.003533276 0.006420999 -0.000201160 -0.001960685 0.003323227 0.002593291 -0.004552437 0.003968300 -0.008240977 0.004835117 -0.006436821 -0.011329462 0.004624447 0.005665283 0.003197425 -0.001029709 -0.003024034 0.002025418 -0.002560145 0.001098100 -0.003840924 0.001587817 -0.000775074 -0.002578388 -0.001186351 0.061190447 0.014813402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -460.905907415363 -460.905975616748 -0.000068201386 -460.905975587883 0.000000028866 -460.905976114102 -0.000000526219 -460.906061182833 -0.000085068731 -460.906061121356 0.000000061476 -460.906061278232 -0.000000156875 -460.906061303639 -0.000000025407 -460.906061314826 -0.000000011187 -460.906061315121 -0.000000000296 -460.906061315132 -0.000000000011 -460.906061315134 -0.000000000002 -460.906061315 12 4.587399424256e+02 -2.007896060034e+03 6.236686428262e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22515289. IVT= 58948 IEndB= 58948 NGot= 939524096 MDV= 917977859 LenX= 917977859 LenY= 917964422 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= 6555 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 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 -18.775368 -18.772870 -18.749143 -10.001845 -9.962992 -9.952140 -9.948810 -9.923152 -9.892625 -0.973917 -0.941872 -0.917489 -0.733949 -0.685395 -0.650900 -0.581865 -0.553927 -0.499124 -0.462646 -0.454488 -0.431193 -0.424148 -0.414210 -0.390500 -0.381833 -0.373702 -0.348811 -0.341149 -0.339483 -0.317137 -0.313314 -0.281574 -0.276976 -0.224042 -0.217769 -0.211526 -0.078028 0.047404 0.063451 0.080142 0.082029 0.095301 0.113227 0.129532 0.135252 0.138469 0.146756 0.161620 0.164777 0.168147 0.176557 0.180055 0.185759 0.191988 0.205280 0.208700 0.239128 0.258245 0.262901 0.277542 0.282716 0.311820 0.319597 0.327633 0.339679 0.360078 0.371357 0.387608 0.400297 0.411894 0.444718 0.464808 0.491835 0.509111 0.515588 0.633651 0.653665 0.688312 0.691927 0.790770 0.817616 0.834258 0.850882 0.864732 0.881854 0.903979 0.915928 0.955081 0.962311 0.972440 0.978116 1.015375 1.046529 1.076882 1.083343 1.116404 1.130067 1.149663 1.179660 1.189416 1.243375 1.331819 1.587775 1.662443 1.764381 22.385108 22.487682 22.525668 22.585391 22.609610 22.633831 41.483105 41.505126 41.538167 29.117440 29.118150 29.118855 15.956253 15.959681 15.960182 15.957293 15.955043 15.956634 2.550481 2.475064 2.638052 1.526716 1.565033 1.649053 1.625953 1.459275 1.669996 1.234450 1.404961 1.379865 1.185306 1.509458 1.241292 1.272100 1.569142 1.585737 1.293194 1.494244 1.187341 1.751677 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 O 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|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 1.13240 0.85938 0.94328 0.91963 1.06071 1.11833 1.22928 0.28553 0.31343 0.42974 1.13256 0.85915 0.97646 0.87106 1.06291 1.21281 1.08675 0.37452 0.42201 0.24528 1.13234 0.85951 0.94690 0.89849 1.23254 1.15730 1.05282 0.45878 0.42949 0.28182 1.17423 0.81415 0.72626 0.66531 0.86150 0.89602 0.93740 0.07320 0.14788 0.19923 1.17444 0.81422 0.74691 0.60791 0.87468 0.80322 0.89739 0.08025 0.08983 0.15868 1.17471 0.81386 0.80157 0.34038 0.73481 0.83861 0.85544 0.12845 0.10330 0.01984 1.17444 0.81425 0.74827 0.58894 0.73430 0.90936 0.93044 0.05739 0.09720 0.14738 1.17434 0.81421 0.74564 0.61022 0.89361 0.81831 0.90727 0.16414 0.11568 0.11834 1.17423 0.81436 0.72687 0.68088 0.92372 0.88581 0.90795 0.21246 0.15906 0.19228 0.50511 0.25887 0.50887 0.26301 0.51196 0.27126 0.51434 0.27956 0.51498 0.29495 0.51482 0.28932 0.50717 0.27329 0.50179 0.23840 0.50793 0.28511 0.50832 0.25879 0.50880 0.26342 0.47075 0.16889 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O C C C C C C H H H H H H H H H H H H -0.291709 -0.243512 -0.450006 -0.495209 -0.247525 0.189025 -0.201970 -0.361761 -0.677614 0.236023 0.228118 0.216782 0.206101 0.190064 0.195860 0.219542 0.259809 0.206960 0.232885 0.227778 0.360361 0.00000 1.46321723e+00 -1.08069087e+00 2.47877301e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7191 -2.7468 0.6300 4.6663 -56.6456 -53.6417 -57.7843 4.9727 -3.2359 -2.4194 -0.6217 2.3822 -1.7605 4.9727 -3.2359 -2.4194 38.8457 11.0538 25.6963 10.2038 -2.3469 3.1387 5.2380 12.6896 0.6237 10.8313 -1468.0309 -484.0564 -256.5272 12.6141 -52.5641 -16.4761 -65.1607 -91.3314 -72.7297 -342.0054 -289.4438 -121.9544 -49.2543 -13.0199 -20.6245 0 -460.9060613 3.818E-9 1.393E-5 -0.4622316,1.7710885,-1.3088569,3.6970606,-2.4058178,-1.7987566 C01 [X(C6H12O3)] 1.4632172 -1.0806909 0.2478773 @ -0.000013209 -0.000002078 -0.000007933 0.000003425 -0.000008914 0.000017350 -0.000018465 0.000014061 -0.000024365 0.000024238 -0.000006152 0.000012246 0.000011906 0.000002919 -0.000001068 -0.000008850 0.000006917 -0.000054392 0.000008408 0.000001856 -0.000007312 0.000006299 -0.000036784 0.000052505 0.000002475 0.000006156 0.000014381 0.000007060 -0.000002872 -0.000001590 -0.000004942 -0.000000700 0.000000001 -0.000001822 0.000003696 -0.000001288 0.000005498 0.000003883 -0.000003125 -0.000003351 0.000003031 -0.000004132 -0.000000317 0.000006854 -0.000001967 -0.000003724 -0.000000487 -0.000011568 -0.000003738 0.000003287 -0.000002306 -0.000008313 0.000006144 -0.000006510 -0.000009735 0.000002172 -0.000000576 0.000000471 0.000004368 -0.000001835 0.000006686 -0.000007357 0.000033484 120.0624 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000242995 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19702.inp" -scrdir="/scratch/" chk=000242995-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 000242995 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000037 0.095797 0.029866 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.354106e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 464.5814209962 114 264 114 36 36 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 21 21 21 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 0 120.0624 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.716528 0.000000 4.391718 2.698064 0.000000 2.414863 2.442938 3.868417 0.000000 1.465952 3.156850 4.667140 1.542112 0.000000 2.905619 1.264776 2.463482 1.522224 2.513930 0.000000 1.473164 4.845378 5.552828 3.766963 2.447708 4.245839 0.000000 3.293165 2.410614 1.446206 2.615913 3.515015 1.523448 4.628469 0.000000 2.421368 5.736553 5.765615 4.825884 3.760936 5.058604 1.527704 4.996865 0.000000 3.372629 2.665644 4.558000 1.105109 2.164808 2.150455 4.592734 3.437457 5.791219 0.000000 2.629780 3.322059 4.104325 1.104461 2.168036 2.177945 4.029349 2.691327 4.887535 1.801246 0.000000 2.129784 2.914229 4.839197 2.188538 1.111355 2.736425 2.708875 3.937852 4.105302 2.522297 3.092834 0.000000 2.126887 4.137541 5.703064 2.189061 1.111913 3.480371 2.737550 4.464030 4.116718 2.487157 2.519549 1.807406 0.000000 2.121982 5.554516 6.471085 4.108626 2.697455 4.908281 1.112828 5.414097 2.190320 4.790165 4.272212 3.053204 2.512128 0.000000 2.121158 4.694151 5.682903 4.088449 2.702187 4.383600 1.112220 4.948017 2.189757 4.794262 4.605542 2.485732 3.109990 1.800753 0.000000 3.926207 3.134894 2.103242 2.880676 4.050427 2.157132 5.338954 1.111222 5.687029 3.570182 2.595508 4.644859 4.835678 5.996932 5.798768 0.000000 2.634027 3.109285 2.116608 2.818307 3.297987 2.132085 3.862111 1.110630 4.012919 3.840107 2.749421 3.840967 4.210403 4.687253 4.317689 1.793229 0.000000 3.392659 6.652967 6.761919 5.805127 4.603177 6.068786 2.174631 6.065867 1.105054 6.713840 5.913227 4.813399 4.838301 2.538231 2.533240 6.785375 5.092204 0.000000 2.671446 5.394383 5.081716 4.912573 4.052214 4.805219 2.175122 4.546867 1.103555 5.931731 5.039956 4.293858 4.654965 3.106553 2.536480 5.334271 3.559251 1.792354 0.000000 2.678478 6.159969 5.953350 4.936797 4.054490 5.293230 2.176608 5.056186 1.103589 5.935370 4.747801 4.647273 4.285526 2.534818 3.107015 5.557501 4.006260 1.792659 1.789606 0.000000 4.558584 2.093152 0.999749 3.866797 4.615244 2.348592 5.661485 1.979024 6.052091 4.401045 4.348519 4.568476 5.684437 6.581768 5.611140 2.745515 2.735456 6.998378 5.382923 6.390064 0.000000 C6H12O3 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 0 120.0624 AuxInfo=1/0/N:9,7,4,5,8,6,3,2,1/CRV:6.3,8.1/rA:21OO1OCCC3CCCHHHHHHHHHHHH/rB:;;;s1s4;s2s4;s1;s3s6;s7;s4;s4;s5;s5;s7;s7;s8;s8;s9;s9;s9;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.2662438 0.8378064 0.6903995 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= 3081 NPrTT= 15450 LenC2= 2945 LenP2D= 10383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 4.25D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 113 113 113 113 113 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -460.695617487075 -460.764509873524 -0.068892386449 -460.837991549801 -0.073481676277 -460.345634550046 0.492356999755 -460.857449813053 -0.511815263007 -460.905471814703 -0.048022001650 -460.905947784331 -0.000475969628 -460.906063066777 -0.000115282446 -460.906066404280 -0.000003337504 -460.906071343523 -0.000004939243 -460.906071314347 0.000000029176 -460.906071457213 -0.000000142866 -460.906071496475 -0.000000039263 -460.906071501587 -0.000000005111 -460.906071501717 -0.000000000131 -460.906071501730 -0.000000000013 -460.906071501733 -0.000000000003 -460.906071502 17 4.587400266021e+02 -2.007896270118e+03 6.236687510178e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22515481. IVT= 59140 IEndB= 59140 NGot= 939524096 MDV= 917977667 LenX= 917977667 LenY= 917964230 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= 6555 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22511932. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.25D-15 1.52D-09 XBig12= 7.36D+01 3.21D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.25D-15 1.52D-09 XBig12= 1.05D+01 8.61D-01. 63 vectors produced by pass 2 Test12= 4.25D-15 1.52D-09 XBig12= 2.03D-02 3.29D-02. 63 vectors produced by pass 3 Test12= 4.25D-15 1.52D-09 XBig12= 1.60D-05 6.12D-04. 28 vectors produced by pass 4 Test12= 4.25D-15 1.52D-09 XBig12= 5.31D-10 2.46D-06. 3 vectors produced by pass 5 Test12= 4.25D-15 1.52D-09 XBig12= 2.72D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 283 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 82.092 0.489 76.348 3.183 -1.703 67.869 113.601 1.761 116.901 14.112 -9.039 124.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT496.800S 2018-01-21T13:00:15.000+01:00 -18.77536 -18.77286 -18.74914 -10.00184 -9.96300 -9.95214 -9.94881 -9.92315 -9.89263 -0.97391 -0.94187 -0.91749 -0.73395 -0.68540 -0.65090 -0.58186 -0.55393 -0.49912 -0.46265 -0.45448 -0.43119 -0.42415 -0.41421 -0.39050 -0.38183 -0.37370 -0.34881 -0.34115 -0.33948 -0.31713 -0.31331 -0.28157 -0.27697 -0.22404 -0.21776 -0.21152 -0.07802 0.04742 0.06347 0.08014 0.08204 0.09530 0.11323 0.12954 0.13525 0.13847 0.14676 0.16162 0.16478 0.16815 0.17656 0.18006 0.18576 0.19199 0.20529 0.20870 0.23913 0.25824 0.26294 0.27757 0.28272 0.31181 0.31960 0.32765 0.33967 0.36009 0.37140 0.38761 0.40032 0.41192 0.44470 0.46482 0.49185 0.50910 0.51563 0.63367 0.65367 0.68833 0.69194 0.79079 0.81764 0.83426 0.85088 0.86474 0.88185 0.90398 0.91593 0.95509 0.96230 0.97243 0.97812 1.01539 1.04655 1.07688 1.08334 1.11642 1.13007 1.14967 1.17968 1.18943 1.24338 1.33184 1.58778 1.66243 1.76437 22.38511 22.48768 22.52567 22.58539 22.60961 22.63383 41.48311 41.50513 41.53818 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 O O O C C C C C C H H H H H H H H H H H H -0.291703 -0.243588 -0.450015 -0.495189 -0.247618 0.189220 -0.201980 -0.361869 -0.677669 0.236024 0.228112 0.216801 0.206134 0.190090 0.195860 0.219544 0.259849 0.206979 0.232885 0.227789 0.360345 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.291703 -0.243588 -0.089671 -0.031053 0.175317 0.189220 0.183970 0.117524 -0.010016 0.00000 -1.41641944e+00 -1.06483873e+00 -4.79485730e-01 8.20921968e+01 4.88585133e-01 7.63479636e+01 3.18342820e+00 -1.70320614e+00 6.78689148e+01 -4.9629 -0.0007 -0.0005 0.0004 5.7260 15.8555 34.4980 46.4327 61.4318 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 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 33.7709 46.3330 61.3856 113.8508 136.9988 161.9441 223.0482 239.1582 266.5402 368.7370 387.8719 410.7958 437.9848 532.0515 627.6485 781.0633 815.0298 818.4836 883.5261 939.1112 976.6820 1025.6687 1031.4572 1054.7536 1074.1722 1112.2844 1136.9129 1152.4567 1179.9790 1196.2400 1229.8218 1253.6214 1256.6732 1319.0250 1336.5942 1382.6463 1388.7363 1401.0868 1443.4881 1448.4968 1460.6935 1474.2013 1483.1845 1495.1966 1614.8678 2925.1162 2936.6729 2954.2021 2976.3018 2989.1699 2996.0441 2996.2459 3018.4788 3086.2472 3094.5670 3102.3761 3423.3571 5.2934 4.4457 1.7350 4.3171 2.9151 2.9353 2.1476 1.3134 3.5842 2.0201 2.8763 2.7347 1.5436 2.5837 3.0554 2.4604 1.4251 1.8982 1.8177 2.5450 2.6509 2.3037 3.6290 2.1274 4.8302 2.0456 1.4476 2.0271 1.1135 1.2025 1.2582 1.1494 1.5160 1.3967 1.2566 1.4020 1.2666 1.3507 1.1177 1.0814 1.0409 1.0774 1.0539 1.0807 7.6425 1.0554 1.0551 1.0587 1.1066 1.1042 1.0606 1.0736 1.0618 1.1038 1.0991 1.1011 1.0642 0.0036 0.0056 0.0039 0.0330 0.0322 0.0454 0.0630 0.0443 0.1500 0.1618 0.2550 0.2719 0.1745 0.4309 0.7092 0.8844 0.5578 0.7492 0.8360 1.3224 1.4899 1.4279 2.2748 1.3945 3.2837 1.4911 1.1024 1.5862 0.9135 1.0139 1.1212 1.0643 1.4106 1.4317 1.3227 1.5792 1.4392 1.5623 1.3722 1.3368 1.3086 1.3796 1.3659 1.4235 11.7424 5.3207 5.3613 5.4439 5.7755 5.8130 5.6091 5.6785 5.7000 6.1946 6.2014 6.2443 7.3484 2.4923 0.5283 2.7822 7.4715 8.7181 2.0148 4.5284 2.2088 19.0197 31.5184 12.5178 2.2942 86.0030 8.0758 3.6905 10.6319 9.1537 0.5135 3.2761 24.3811 34.6341 7.5161 84.7905 24.4087 148.9343 17.0579 5.1233 19.7870 5.9195 17.3431 18.2304 0.6117 71.5833 63.2359 24.5156 62.0085 8.8251 16.9350 12.5600 17.9758 12.6329 10.5085 1.6495 7.0773 90.6384 32.3904 108.0325 32.8759 62.5468 24.9790 24.8871 6.2345 26.8714 14.8445 34.3023 36.0557 23.0585 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.05 0.04 0.35 -0.17 -0.16 -0.11 0.02 0.07 -0.02 -0.03 0.07 -0.01 0.06 0.11 0.07 -0.06 -0.01 -0.04 0.06 -0.05 -0.19 0.05 0.12 -0.05 0.03 -0.17 -0.07 -0.05 0.09 -0.06 -0.06 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