Gaussian 09 GINC-KIMIK2030 CBGUSER 000168671 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11442.inp" -scrdir="/scratch/" chk=000168671.chk nprocshared=4 mem=7GB #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 000168671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 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 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 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 4 6 5 7 7 5 11 12 13 14 8 15 16 9 10 17 18 19 20 21 22 1.4224 1.4209 1.431 1.3634 1.2237 1.5166 1.0955 1.0962 1.0955 1.0962 1.4926 1.0965 1.0961 1.4987 1.3376 1.0868 1.093 1.0929 1.0938 1.0845 1.0843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 5 1 1 1 5 5 11 2 2 2 4 4 13 1 1 1 8 8 15 2 2 3 6 6 10 7 7 7 18 18 19 8 8 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 7 5 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 3 9 9 10 17 17 18 19 20 19 20 20 21 22 22 111.4936 115.4478 109.0405 109.856 108.9432 109.9544 109.6346 109.3939 109.0469 109.6257 108.5842 109.9666 109.7938 109.7991 108.7483 109.6783 109.6335 111.2198 108.9892 108.554 126.4119 109.5367 124.0514 123.9543 117.3894 118.6557 109.8311 109.8318 109.3639 110.6511 108.5572 108.5718 120.4145 121.587 117.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 4 7 7 7 5 5 1 1 1 11 11 11 12 12 12 1 1 15 15 16 16 2 2 2 3 3 3 6 6 17 17 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 4 4 4 6 6 6 5 5 5 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 5 11 12 8 15 16 4 13 14 3 9 2 13 14 2 13 14 2 13 14 10 17 10 17 10 17 18 19 20 18 19 20 21 22 21 22 179.0324 -60.4052 59.4105 179.9946 -58.1808 60.9218 -179.9969 -59.5567 60.3966 -0.0032 179.9721 -60.8704 178.8989 57.9837 178.6276 58.3969 -62.5183 58.3221 -61.9085 177.1762 120.1374 -60.1543 -0.7438 178.9645 -120.387 59.3212 60.8139 -61.0977 179.849 -119.2101 118.8783 -0.175 179.8571 -0.1713 0.1524 -179.8761 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 132 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3307 LenP2D= 11338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00015 0.00083 0.00188 0.00343 0.00418 0.00876 0.01806 0.02240 0.02925 0.03531 0.04070 0.05220 0.05439 0.05832 0.05950 0.06006 0.06659 0.07154 0.07410 0.10833 0.11131 0.11337 0.12992 0.13617 0.13804 0.15409 0.15899 0.16000 0.16034 0.16474 0.17023 0.20742 0.21746 0.21873 0.22712 0.22786 0.23964 0.25449 0.26092 0.30284 0.31733 0.32888 0.33723 0.34014 0.34100 0.34121 0.34197 0.34274 0.34378 0.34546 0.34765 0.35303 0.35460 0.35849 0.38088 0.39886 0.41821 0.51202 0.58761 0.88765 RFO step: Lambda=-3.57788186D-09. 1 2 3 0.00136572 0.00000232 0.00000000 0.00000227 0.00000045 0.00000045 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 2.76777 2.78485 2.81410 2.64438 2.36655 2.86891 2.10561 2.10066 2.08911 2.08599 2.84664 2.10030 2.10954 2.85908 2.56099 2.07605 2.08881 2.08122 2.07900 2.06998 2.07354 1.95667 2.02029 1.88621 1.92118 1.93829 1.90690 1.92035 1.89085 1.87697 1.89540 1.90861 1.94580 1.93843 1.89789 1.88352 1.92903 1.90371 1.93972 1.92206 1.88576 2.14464 1.93006 2.20829 2.17207 2.00725 2.10368 1.90676 1.93711 1.91431 1.87958 1.89460 1.93057 2.12036 2.12550 2.03732 3.06610 -1.13577 0.95820 3.02207 -1.13674 0.93409 3.05954 -1.11571 0.95290 0.03796 -3.08388 -1.36056 2.84672 0.72718 2.83230 0.75639 -1.36314 0.75848 -1.31742 2.84623 2.29886 -0.86315 0.18111 -2.98091 -1.90799 1.21318 1.43957 -0.63043 -2.76893 -1.68138 2.53180 0.39330 3.10451 -0.03891 -0.01560 3.12417 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00005 -0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00002 0.00000 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00005 -0.00003 0.00000 0.00001 0.00000 0.00003 -0.00005 -0.00001 0.00000 -0.00002 -0.00002 0.00004 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00004 0.00001 0.00001 0.00006 0.00001 -0.00001 0.00000 -0.00006 -0.00005 0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00017 0.00007 0.00005 -0.00002 -0.00015 0.00021 0.00000 0.00000 0.00000 0.00076 0.00072 0.00072 0.00009 0.00012 0.00008 -0.00012 -0.00008 -0.00008 0.00007 0.00027 -0.00021 -0.00021 -0.00021 -0.00019 -0.00019 -0.00019 -0.00021 -0.00022 -0.00022 -0.00032 -0.00024 -0.00039 -0.00031 -0.00031 -0.00023 0.00233 0.00242 0.00207 0.00254 0.00262 0.00228 0.00009 0.00006 0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00008 0.00000 0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00004 -0.00006 -0.00003 0.00001 0.00001 0.00000 0.00010 -0.00003 0.00013 -0.00011 -0.00009 0.00002 -0.00001 0.00000 -0.00015 -0.00013 -0.00014 -0.00047 -0.00049 -0.00047 -0.00093 -0.00100 -0.00101 0.00001 -0.00002 0.00011 0.00017 0.00015 0.00010 0.00015 0.00014 0.00013 0.00018 0.00017 -0.00002 -0.00004 0.00002 -0.00001 -0.00002 -0.00005 0.00248 0.00225 0.00232 0.00244 0.00222 0.00229 -0.00004 -0.00003 -0.00001 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00005 0.00003 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00009 -0.00007 -0.00002 0.00001 0.00001 -0.00017 0.00018 0.00001 0.00011 -0.00026 0.00012 0.00002 -0.00002 -0.00001 0.00061 0.00059 0.00058 -0.00038 -0.00037 -0.00039 -0.00105 -0.00108 -0.00110 0.00008 0.00025 -0.00010 -0.00004 -0.00006 -0.00009 -0.00003 -0.00006 -0.00009 -0.00003 -0.00006 -0.00033 -0.00028 -0.00037 -0.00032 -0.00033 -0.00027 0.00481 0.00467 0.00439 0.00498 0.00484 0.00456 0.00005 0.00003 0.00000 -0.00003 2.76780 2.78483 2.81410 2.64437 2.36657 2.86889 2.10562 2.10066 2.08912 2.08599 2.84666 2.10031 2.10956 2.85906 2.56099 2.07605 2.08884 2.08117 2.07903 2.06998 2.07354 1.95668 2.02025 1.88623 1.92117 1.93829 1.90689 1.92036 1.89085 1.87696 1.89536 1.90862 1.94580 1.93847 1.89789 1.88355 1.92906 1.90370 1.93970 1.92205 1.88574 2.14461 1.93016 2.20822 2.17205 2.00726 2.10369 1.90659 1.93728 1.91432 1.87969 1.89434 1.93069 2.12038 2.12548 2.03732 3.06671 -1.13518 0.95879 3.02169 -1.13711 0.93370 3.05849 -1.11679 0.95180 0.03804 -3.08364 -1.36066 2.84668 0.72712 2.83221 0.75636 -1.36320 0.75840 -1.31745 2.84617 2.29853 -0.86343 0.18074 -2.98122 -1.90831 1.21291 1.44438 -0.62576 -2.76454 -1.67640 2.53664 0.39786 3.10456 -0.03889 -0.01560 3.12414 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.006097 0.001366 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.567736e-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 1 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 9 10 10 4 6 5 7 7 5 11 12 13 14 8 15 16 9 10 17 18 19 20 21 22 1.4646 1.4737 1.4892 1.3993 1.2523 1.5182 1.1142 1.1116 1.1055 1.1039 1.5064 1.1114 1.1163 1.513 1.3552 1.0986 1.1054 1.1013 1.1002 1.0954 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 5 1 1 1 5 5 11 2 2 2 4 4 13 1 1 1 8 8 15 2 2 3 6 6 10 7 7 7 18 18 19 8 8 21 1 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 6 7 5 11 12 11 12 12 4 13 14 13 14 14 8 15 16 15 16 16 3 9 9 10 17 17 18 19 20 19 20 20 21 22 22 112.109 115.7539 108.0721 110.0753 111.056 109.2575 110.0278 108.3379 107.5422 108.5984 109.3554 111.4862 111.0641 108.7408 107.918 110.5255 109.0744 111.1376 110.1258 108.046 122.8791 110.5845 126.5255 124.4506 115.007 120.5321 109.2491 110.988 109.6817 107.6919 108.5526 110.6136 121.4878 121.7821 116.73 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 4 7 7 7 5 5 1 1 1 11 11 11 12 12 12 1 1 15 15 16 16 2 2 2 3 3 3 6 6 17 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 4 4 4 6 6 6 5 5 5 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 5 11 12 8 15 16 4 13 14 3 9 2 13 14 2 13 14 2 13 14 10 17 10 17 10 17 18 19 20 18 19 20 21 22 21 175.6747 -65.075 54.9009 173.1519 -65.1302 53.5195 175.2988 -63.9254 54.5973 2.1748 -176.6935 -77.9546 163.105 41.6643 162.2786 43.3382 -78.1024 43.458 -75.4825 163.0769 131.7151 -49.455 10.3769 -170.7933 -109.3196 69.5102 82.4812 -36.1212 -158.6483 -96.3362 145.0614 22.5344 177.8753 -2.2294 -0.8935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.803198 0.000000 4.780971 2.310187 0.000000 1.422378 2.400942 4.214120 0.000000 2.393912 1.431030 2.722097 1.516621 0.000000 1.420875 4.105601 6.175447 2.350115 3.679139 0.000000 4.069658 1.363436 1.223661 3.661978 2.362955 5.421403 0.000000 2.368577 4.946366 6.972570 3.654533 4.758048 1.492631 6.158380 0.000000 4.886894 2.339170 2.407734 4.724669 3.669179 6.126559 1.498699 6.657588 0.000000 3.436688 5.720526 7.857119 4.664250 5.766244 2.499452 6.915048 1.337572 7.172119 0.000000 2.069234 3.351525 4.829777 1.095478 2.152721 2.612196 4.494922 3.979719 5.690010 5.099258 0.000000 2.058432 2.638308 4.623224 1.096198 2.149201 2.590837 3.929307 3.960025 4.797807 4.729639 1.788641 0.000000 3.343837 2.073915 2.693312 2.152905 1.095519 4.491624 2.642079 5.704449 4.014613 6.700795 2.477410 2.495664 0.000000 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0.21755 0.16305 -0.12752 0.36309 -1.19588 -0.90966 1.67272 -1.97357 -0.86188 -0.51531 -2.46588 0.01318 0.12091 0.11702 -0.01580 -0.02326 0.00277 -0.04733 0.03515 -0.00678 0.07237 -0.00036 0.00051 -0.00109 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 22 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|22 H 1S|2S 1.13230 0.85942 0.94145 0.89979 0.97976 1.21789 1.25126 0.15387 0.37693 0.42500 1.13233 0.85932 0.95174 0.86849 1.10199 1.10287 1.24985 0.24020 0.25900 0.44202 1.13249 0.85921 0.97513 0.84173 1.16431 1.21103 1.02271 0.34484 0.34282 0.34089 1.17432 0.81415 0.74753 0.58750 0.84763 0.86822 0.91242 0.03377 0.12113 0.14595 1.17430 0.81418 0.74836 0.59424 0.91305 0.74469 0.97292 0.08287 0.04608 0.18807 1.17432 0.81417 0.75048 0.61014 0.74825 0.95329 0.93516 0.02400 0.15086 0.15746 1.17458 0.81405 0.81262 0.18406 0.79655 0.91427 0.75988 0.08095 0.05049 0.13775 1.17445 0.81411 0.76614 0.42553 0.80946 0.84979 0.93438 0.14664 0.06048 0.07964 1.17413 0.81429 0.72870 0.70172 0.95155 0.87412 0.93864 0.21477 0.15507 0.20968 1.17445 0.81426 0.76052 0.55584 0.82172 0.86132 0.93952 0.23119 0.18706 0.22196 0.51967 0.29202 0.51947 0.28502 0.51533 0.26603 0.51392 0.24673 0.52091 0.28300 0.52058 0.28987 0.51913 0.24578 0.50744 0.24108 0.50829 0.24875 0.50862 0.25029 0.51779 0.25845 0.51824 0.25712 2.3377 0.5776 -1.8112 3.0131 -66.3234 -54.0843 -58.2941 5.1839 4.0324 -1.4301 -6.7561 5.4830 1.2731 5.1839 4.0324 -1.4301 36.0161 6.0207 3.8522 -5.8638 -29.9538 -15.3666 3.5549 -0.9409 1.4464 1.4131 -2888.7586 -494.0403 -132.2944 19.2648 82.2659 -5.8019 -4.2256 4.0671 2.9289 -477.9642 -449.4004 -106.1815 -12.4122 4.3085 -7.7042 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998780 0.000000 4.796480 2.330054 0.000000 1.464642 2.425952 4.228099 0.000000 2.414446 1.489158 2.741940 1.518161 0.000000 1.473682 4.267261 6.232409 2.437547 3.752101 0.000000 4.220358 1.399345 1.252322 3.721200 2.446763 5.568845 0.000000 2.409743 5.227712 7.025932 3.734946 4.819131 1.506379 6.388632 0.000000 5.126140 2.394985 2.472398 4.803523 3.774369 6.327599 1.512961 7.035486 0.000000 3.568448 6.128700 8.034406 4.851384 5.947051 2.532884 7.272732 1.355220 7.698550 0.000000 2.122987 3.379045 4.862028 1.114243 2.159208 2.742894 4.567740 4.054987 5.773260 5.254454 0.000000 2.133257 2.542787 4.634342 1.111622 2.167132 2.676091 3.914428 4.096213 4.759501 5.001067 1.804614 0.000000 3.374926 2.118925 2.745805 2.180925 1.105507 4.592875 2.743497 5.769545 4.138287 6.923825 2.416073 2.630164 0.000000 2.543664 2.127372 2.655520 2.174387 1.103860 3.982705 2.686785 4.778273 4.074746 5.976083 2.632517 3.078990 1.795774 0.000000 2.134382 4.326349 6.509643 2.750841 4.094840 1.111430 5.679299 2.170701 6.244110 2.682109 3.206185 2.519890 4.888076 4.557248 0.000000 2.119703 4.864706 6.718224 2.638731 4.064294 1.116323 6.181983 2.161614 7.092527 3.191066 2.467515 2.929736 4.713178 4.304307 1.802817 0.000000 2.649349 5.465407 6.972082 4.015342 4.902397 2.207995 6.502414 1.098597 7.266857 2.134539 4.226578 4.624605 5.846261 4.618619 3.118954 2.627704 0.000000 5.093186 2.839231 3.035169 5.088301 4.177751 6.250548 2.147911 6.731964 1.105351 7.292630 6.117450 5.131596 4.760234 4.290511 6.206797 7.125211 6.920488 0.000000 5.160446 2.520811 3.286938 4.759412 3.987782 6.192309 2.166939 6.999605 1.101336 7.559660 5.758800 4.462324 4.332286 4.531737 5.920278 6.962466 7.391784 1.781755 0.000000 6.144795 3.310563 2.659113 5.734742 4.570121 7.388640 2.149554 8.103241 1.100158 8.784808 6.637593 5.707571 4.748411 4.808575 7.323223 8.116618 8.287546 1.790528 1.810095 0.000000 4.442694 6.977380 8.750200 5.804325 6.806550 3.529906 8.032406 2.141783 8.416288 1.095384 6.188947 6.037154 7.813844 6.709067 3.773929 4.118260 2.485541 7.902620 8.346989 9.482732 0.000000 3.945947 6.251335 8.329348 5.047950 6.218648 2.802742 7.447743 2.146403 7.742288 1.097271 5.509966 4.952520 7.156752 6.426862 2.493761 3.471520 3.120378 7.384715 7.449739 8.839683 1.866841 0.000000 2.7453380 0.4524560 0.4149103 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= 121 121 121 121 121 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 3570 NPrTT= 18012 LenC2= 3278 LenP2D= 11195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 121 121 121 121 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.704311737771 -498.696288748730 0.008022989041 -498.853763212396 -0.157474463666 -498.791907627958 0.061855584438 -498.919598261153 -0.127690633195 -498.934826918328 -0.015228657175 -498.935096036239 -0.000269117911 -498.935176898281 -0.000080862042 -498.935181329955 -0.000004431674 -498.935170246861 0.000011083094 -498.935169860872 0.000000385989 -498.935170381190 -0.000000520318 -498.935170406185 -0.000000024995 -498.935170412734 -0.000000006548 -498.935170414944 -0.000000002210 -498.935170415000 -0.000000000057 -498.935170415006 -0.000000000006 -498.935170415 17 4.973366798130e+02 -2.208105637105e+03 6.914914014422e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31084987. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.19705309e-01 2.27254818e-01 -7.12576443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.013781974 -0.014563307 0.022487883 0.010649764 -0.010851236 -0.012232862 -0.020566753 0.034959365 0.020215983 -0.013903745 -0.001729889 -0.004574941 0.015434660 0.020850842 0.007594169 0.016007875 -0.003884830 0.000368174 -0.001651930 -0.038621305 -0.013002640 -0.002924571 0.004439187 0.003374652 -0.007229311 -0.004468640 0.001505809 0.007050841 -0.007950627 -0.003423312 -0.000037658 0.013026460 -0.000047715 -0.000548965 0.001938576 -0.012390903 -0.004446279 0.006440007 -0.000494932 -0.001686035 0.003970418 0.005614012 0.004230235 -0.001592124 -0.010634222 0.004960434 0.013351916 0.000103935 -0.003185402 0.003023624 0.007760625 0.005879896 -0.005411775 -0.001386110 0.004028292 -0.004076392 -0.005958368 -0.004146974 -0.000369787 0.001390272 0.005274431 -0.005852561 0.001892086 0.000593170 -0.002627922 -0.008161594 0.038621305 0.010739117 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -498.946725195281 -498.946750788205 -0.000025592924 -498.946750740008 0.000000048197 -498.946750830040 -0.000000090032 -498.946750858375 -0.000000028336 -498.946750859609 -0.000000001234 -498.946750859659 -0.000000000050 -498.946750859659 0.000000000000 -498.946750859652 0.000000000007 -498.946750860 9 4.965942103924e+02 -2.184265154719e+03 6.801436029416e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31081440. IVT= 66210 IEndB= 66210 NGot= 939524096 MDV= 909422762 LenX= 909422762 LenY= 909406945 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -18.801990 -18.765208 -18.756337 -10.026887 -9.956975 -9.953896 -9.950514 -9.911073 -9.905353 -9.900546 -1.003886 -0.937334 -0.924064 -0.727378 -0.703088 -0.669906 -0.611967 -0.564462 -0.513007 -0.505250 -0.458055 -0.441550 -0.427178 -0.416713 -0.412845 -0.399278 -0.383339 -0.378371 -0.362006 -0.356900 -0.340127 -0.321456 -0.315334 -0.299737 -0.273479 -0.254716 -0.237395 -0.223219 -0.207990 -0.041527 -0.035573 0.052408 0.063081 0.085165 0.100611 0.105908 0.112654 0.122921 0.136944 0.140939 0.151160 0.156589 0.161678 0.175235 0.177200 0.180725 0.184436 0.200303 0.208658 0.226250 0.246057 0.251674 0.264371 0.270346 0.277256 0.292617 0.296973 0.305814 0.315372 0.327945 0.332840 0.352630 0.367712 0.379154 0.387767 0.403030 0.406954 0.446462 0.480046 0.501053 0.529521 0.550829 0.570535 0.600904 0.652179 0.677005 0.705608 0.788790 0.803055 0.815639 0.851284 0.860717 0.871221 0.884466 0.921880 0.931435 0.954340 0.967626 1.004755 1.014846 1.030998 1.080585 1.093350 1.100399 1.127394 1.143122 1.175115 1.199167 1.266139 1.299032 1.346342 1.628481 1.704702 1.755924 22.364865 22.385629 22.483467 22.551696 22.596094 22.612272 22.677715 41.500193 41.520594 41.527021 29.115887 29.117974 29.117363 15.958367 15.958247 15.958404 15.959080 15.956590 15.954999 15.957127 2.482398 2.489034 2.801285 1.559927 1.619782 1.561113 1.661791 1.663667 1.579277 1.390434 1.338742 1.395900 1.250264 1.380166 1.541074 1.445411 1.484203 1.197570 1.322707 1.429510 1.415725 1.573621 1.449669 2.050402 2.096423 2.286420 1.202857 2.434329 2.139363 2.256943 1.402488 2.122161 1.520696 1.440387 1.649319 1.398147 1.170459 1.123779 1.236483 1.313863 1.380927 1.274262 1.334807 1.369582 1.259293 1.286218 1.510500 1.703937 1.924705 1.075292 1.225467 1.296768 1.229687 1.226374 1.592968 1.388666 1.177210 1.789570 1.652310 1.921350 1.615097 1.752791 1.895334 1.849037 1.736713 1.633414 1.884521 2.464787 2.323558 3.014662 2.242065 1.732005 2.824863 2.568979 2.434338 2.329059 2.692290 2.658959 2.691258 2.848829 2.962424 2.906521 2.770133 2.874829 2.850568 2.910026 3.011682 2.710776 2.780422 2.563615 2.716338 2.618849 2.685022 2.666327 2.628510 2.726112 2.663118 2.709257 2.824473 2.839996 2.862219 5.100995 5.173137 5.105897 57.404590 57.399941 57.405366 57.388485 57.386847 57.386516 57.395177 105.849912 105.846274 105.846779 4.965942103924D+02 PT1968.200S Fri Sep 8 17:09:04 2017 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 O O O C C C C C C C H H H H H H H H H H H H -0.237669 -0.207805 -0.235170 -0.252612 -0.278761 -0.318133 0.274809 -0.060619 -0.762684 -0.567823 0.188306 0.195504 0.218631 0.239352 0.196095 0.189550 0.235091 0.251485 0.242954 0.241097 0.223761 0.224639 0.00000 -9.95390 -9.95051 -9.91107 -9.90535 -9.90055 -1.00389 -0.93733 -0.92406 -0.72738 -0.70309 -0.66991 -0.61197 -0.56446 -0.51301 -0.50525 -0.45806 -0.44155 -0.42718 -0.41671 -0.41284 -0.39928 -0.38334 -0.37837 -0.36201 -0.35690 -0.34013 -0.32146 -0.31533 -0.29974 -0.27348 -0.25472 -0.23739 -0.22322 -0.20799 -0.04153 -0.03557 0.05241 0.06308 0.08517 0.10061 0.10591 0.11265 0.12292 0.13694 0.14094 0.15116 0.15659 0.16168 0.17524 0.17720 0.18072 0.18444 0.20030 0.20866 0.22625 0.24606 0.25167 0.26437 0.27035 0.27726 0.29262 0.29697 0.30581 0.31537 0.32794 0.33284 0.35263 0.36771 0.37915 0.38777 0.40303 0.40695 0.44646 0.48005 0.50105 0.52952 0.55083 0.57053 0.60090 0.65218 0.67701 0.70561 0.78879 0.80306 0.81564 0.85128 0.86072 0.87122 0.88447 0.92188 0.93144 0.95434 0.96763 1.00476 1.01485 1.03100 1.08059 1.09335 1.10040 1.12739 1.14312 1.17511 1.19917 1.26614 1.29903 1.34634 1.62848 1.70470 1.75592 22.36486 22.38563 22.48347 22.55170 22.59609 22.61227 22.67771 41.50019 41.52059 41.52702 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 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 -18.80199 -18.76521 -18.75634 -10.02689 -9.95698 -9.95390 -9.95051 -9.91107 -9.90535 -9.90055 -1.00389 -0.93733 -0.92406 -0.72738 -0.70309 -0.66991 -0.61197 -0.56446 -0.51301 -0.50525 -0.45806 -0.44155 -0.42718 -0.41671 -0.41284 -0.39928 -0.38334 -0.37837 -0.36201 -0.35690 -0.34013 -0.32146 -0.31533 -0.29974 -0.27348 -0.25472 -0.23739 -0.22322 -0.20799 -0.04153 -0.03557 0.05241 0.06308 0.08517 0.10061 0.10591 0.11265 0.12292 0.13694 0.14094 0.15116 0.15659 0.16168 0.17524 0.17720 0.18072 0.18444 0.20030 0.20866 0.22625 0.24606 0.25167 0.26437 0.27035 0.27726 0.29262 0.29697 0.30581 0.31537 0.32794 0.33284 0.35263 0.36771 0.37915 0.38777 0.40303 0.40695 0.44646 0.48005 0.50105 0.52952 0.55083 0.57053 0.60090 0.65218 0.67701 0.70561 0.78879 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0.74577 0.60727 0.82596 0.86536 0.90415 0.03545 0.12759 0.14527 1.17440 0.81416 0.74954 0.61563 0.88673 0.76278 0.94171 0.07991 0.07635 0.16527 1.17441 0.81420 0.74823 0.63303 0.73977 0.94859 0.90479 0.03750 0.16018 0.14670 1.17469 0.81406 0.81464 0.21596 0.77290 0.86819 0.78112 0.08757 0.06295 0.11108 1.17449 0.81415 0.76639 0.43933 0.82137 0.83132 0.91980 0.11144 0.09840 0.07856 1.17417 0.81434 0.72760 0.71328 0.94193 0.87272 0.93084 0.21133 0.15919 0.20462 1.17447 0.81431 0.75790 0.57255 0.84239 0.83416 0.92861 0.21265 0.19767 0.22351 0.51180 0.30168 0.51063 0.28748 0.51064 0.27149 0.50735 0.24255 0.51349 0.28215 0.51121 0.29991 0.51284 0.25290 0.50197 0.24570 0.50486 0.24933 0.50507 0.25136 0.51266 0.26653 0.51255 0.27037 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 O O O C C C C C C C H H H H H H H H H H H H -0.269754 -0.254977 -0.252819 -0.245405 -0.266470 -0.307397 0.296823 -0.055253 -0.750007 -0.558219 0.186520 0.201891 0.217870 0.250098 0.204365 0.188883 0.234261 0.252330 0.245810 0.243569 0.220805 0.217076 0.00000 7.90588795e-01 1.81360081e-01 -9.16963502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0095 0.4610 -2.3307 3.1117 -63.3009 -53.8216 -60.0875 4.9068 5.0928 -0.9813 -4.2309 5.2484 -1.0175 4.9068 5.0928 -0.9813 25.0014 6.7724 -1.1750 -10.8918 -31.5549 -24.5223 9.2251 -1.2707 -1.1633 0.9875 -2993.0218 -452.2810 -166.2150 -12.5770 118.3863 -9.5112 -9.0403 12.2435 -2.3234 -505.1553 -510.0191 -106.6015 -10.9597 0.7104 -10.9093 0 -498.9467509 3.768E-9 4.253E-6 -3.1455712,3.9020891,-0.7565179,3.6480912,3.7863974,-0.7295629 C01 [X(C7H12O3)] 0.7905888 0.1813601 -0.9169635 @ 0.000002578 -0.000007125 -0.000011048 0.000003397 0.000003418 -0.000004983 0.000005877 0.000003935 0.000005088 -0.000006575 -0.000005196 0.000007504 0.000005820 -0.000001286 0.000001842 -0.000004143 0.000001953 0.000008060 -0.000011876 -0.000001902 -0.000005936 0.000006408 -0.000000731 0.000004205 -0.000002412 0.000009791 -0.000000856 -0.000000778 0.000003126 0.000003828 0.000000301 0.000002368 -0.000001745 -0.000002140 -0.000000780 -0.000001115 -0.000003334 0.000001806 -0.000004194 -0.000003010 0.000000726 -0.000001071 0.000001616 -0.000002376 0.000000848 0.000000422 0.000000869 -0.000001435 -0.000002212 0.000000138 0.000001014 0.000003993 0.000000748 -0.000003940 0.000005833 -0.000010311 -0.000000133 0.000000911 0.000003169 -0.000000439 -0.000000441 -0.000001362 0.000002155 -0.000000236 -0.000000977 0.000002351 132.0731 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000168671 EM64L-G09RevD.01 8-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12605.inp" -scrdir="/scratch/" chk=000168671-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 000168671 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 12 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 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 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 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| 0.000076 0.000017 0.033554 0.007950 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.367825e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 508.5805928075 124 288 124 39 39 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 22 22 22 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 0 132.0731 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998780 0.000000 4.796480 2.330054 0.000000 1.464641 2.425952 4.228098 0.000000 2.414446 1.489158 2.741940 1.518161 0.000000 1.473681 4.267261 6.232409 2.437547 3.752100 0.000000 4.220359 1.399345 1.252322 3.721200 2.446764 5.568846 0.000000 2.409743 5.227713 7.025932 3.734946 4.819131 1.506380 6.388633 0.000000 5.126140 2.394985 2.472399 4.803522 3.774370 6.327599 1.512961 7.035486 0.000000 3.568448 6.128700 8.034406 4.851384 5.947051 2.532885 7.272733 1.355220 7.698550 0.000000 2.122987 3.379045 4.862028 1.114243 2.159208 2.742893 4.567741 4.054987 5.773260 5.254454 0.000000 2.133257 2.542787 4.634342 1.111623 2.167131 2.676091 3.914428 4.096214 4.759501 5.001068 1.804614 0.000000 3.374926 2.118924 2.745805 2.180924 1.105507 4.592874 2.743498 5.769545 4.138287 6.923825 2.416073 2.630163 0.000000 2.543665 2.127372 2.655519 2.174386 1.103861 3.982705 2.686786 4.778273 4.074747 5.976084 2.632517 3.078990 1.795774 0.000000 2.134382 4.326349 6.509642 2.750841 4.094840 1.111431 5.679299 2.170702 6.244110 2.682109 3.206185 2.519890 4.888076 4.557248 0.000000 2.119703 4.864706 6.718223 2.638731 4.064294 1.116323 6.181984 2.161614 7.092527 3.191066 2.467515 2.929737 4.713177 4.304306 1.802818 0.000000 2.649349 5.465407 6.972081 4.015342 4.902397 2.207995 6.502414 1.098596 7.266857 2.134540 4.226577 4.624605 5.846261 4.618619 3.118955 2.627704 0.000000 5.093186 2.839231 3.035170 5.088301 4.177751 6.250548 2.147911 6.731965 1.105351 7.292630 6.117450 5.131597 4.760234 4.290512 6.206796 7.125211 6.920488 0.000000 5.160446 2.520811 3.286938 4.759412 3.987782 6.192309 2.166938 6.999605 1.101336 7.559660 5.758800 4.462324 4.332286 4.531737 5.920277 6.962466 7.391783 1.781755 0.000000 6.144795 3.310562 2.659113 5.734741 4.570121 7.388639 2.149553 8.103241 1.100158 8.784808 6.637592 5.707571 4.748411 4.808575 7.323222 8.116617 8.287546 1.790528 1.810095 0.000000 4.442695 6.977381 8.750200 5.804325 6.806550 3.529907 8.032406 2.141783 8.416288 1.095384 6.188946 6.037154 7.813844 6.709067 3.773929 4.118260 2.485541 7.902620 8.346989 9.482732 0.000000 3.945947 6.251336 8.329348 5.047950 6.218647 2.802742 7.447744 2.146403 7.742288 1.097271 5.509966 4.952520 7.156752 6.426862 2.493760 3.471519 3.120378 7.384715 7.449739 8.839683 1.866841 0.000000 C7H12O3 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 0 132.0731 AuxInfo=1/0/N:10,9,8,6,4,5,7,3,1,2/CRV:1.3,3.3,7.3,8.1/rA:22OOO1CCCC3C3CC3HHHHHHHHHHHH/rB:;;s1;s2s4;s1;s2s3;s6;s7;s8;s4;s4;s5;s5;s6;s6;s8;s9;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7453378 0.4524560 0.4149103 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= 3570 NPrTT= 18012 LenC2= 3278 LenP2D= 11195. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 120 120 121 121 121 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -498.724011586997 -498.682033560138 0.041978026859 -498.851204084307 -0.169170524169 -498.799198829278 0.052005255029 -498.923620024468 -0.124421195190 -498.946311283602 -0.022691259134 -498.946547968904 -0.000236685303 -498.946681269100 -0.000133300196 -498.946687381043 -0.000006111943 -498.946753902830 -0.000066521787 -498.946753098303 0.000000804527 -498.946754102280 -0.000001003977 -498.946754117883 -0.000000015603 -498.946754125782 -0.000000007899 -498.946754129273 -0.000000003491 -498.946754129382 -0.000000000109 -498.946754129383 0.000000000000 -498.946754129 17 4.965941864844e+02 -2.184265103677e+03 6.801435702557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31081648. IVT= 66418 IEndB= 66418 NGot= 939524096 MDV= 909422554 LenX= 909422554 LenY= 909406737 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= 7750 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074292. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 4.80D-15 1.45D-09 XBig12= 1.07D+02 4.89D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.80D-15 1.45D-09 XBig12= 3.83D+01 2.27D+00. 66 vectors produced by pass 2 Test12= 4.80D-15 1.45D-09 XBig12= 1.31D-01 5.13D-02. 66 vectors produced by pass 3 Test12= 4.80D-15 1.45D-09 XBig12= 3.23D-05 8.03D-04. 33 vectors produced by pass 4 Test12= 4.80D-15 1.45D-09 XBig12= 1.44D-09 3.50D-06. 3 vectors produced by pass 5 Test12= 4.80D-15 1.45D-09 XBig12= 5.05D-14 3.20D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.970 -10.353 85.208 4.516 -4.332 69.199 149.281 -29.717 138.840 21.577 -17.083 120.050 (Enter /mnt/data/applications/G09/g09/l716.exe) PT518.900S Fri Sep 8 17:11:27 2017 -18.80199 -18.76521 -18.75633 -10.02688 -9.95698 -9.95390 -9.95052 -9.91108 -9.90535 -9.90055 -1.00388 -0.93734 -0.92406 -0.72738 -0.70309 -0.66991 -0.61197 -0.56446 -0.51301 -0.50525 -0.45806 -0.44155 -0.42718 -0.41671 -0.41284 -0.39928 -0.38334 -0.37837 -0.36201 -0.35690 -0.34013 -0.32146 -0.31534 -0.29974 -0.27348 -0.25471 -0.23740 -0.22321 -0.20799 -0.04152 -0.03557 0.05241 0.06308 0.08516 0.10061 0.10591 0.11265 0.12292 0.13694 0.14094 0.15116 0.15659 0.16168 0.17524 0.17720 0.18072 0.18443 0.20030 0.20867 0.22625 0.24606 0.25167 0.26437 0.27035 0.27725 0.29261 0.29697 0.30581 0.31535 0.32795 0.33284 0.35262 0.36771 0.37916 0.38778 0.40303 0.40694 0.44646 0.48005 0.50105 0.52951 0.55083 0.57054 0.60091 0.65219 0.67700 0.70561 0.78879 0.80306 0.81564 0.85128 0.86072 0.87122 0.88447 0.92188 0.93144 0.95433 0.96762 1.00476 1.01485 1.03100 1.08059 1.09335 1.10040 1.12740 1.14312 1.17511 1.19917 1.26614 1.29902 1.34634 1.62847 1.70471 1.75592 22.36487 22.38562 22.48346 22.55169 22.59609 22.61227 22.67771 41.50020 41.52060 41.52702 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 O O O C C C C C C C H H H H H H H H H H H H -0.269747 -0.254976 -0.252817 -0.245450 -0.266436 -0.307436 0.296797 -0.055261 -0.749964 -0.558229 0.186536 0.201914 0.217871 0.250097 0.204374 0.188884 0.234267 0.252315 0.245801 0.243559 0.220810 0.217091 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.269747 -0.254976 -0.252817 0.143000 0.201532 0.085822 0.296797 0.179006 -0.008289 -0.120328 0.00000 -7.98573303e-01 -1.15936807e-01 -9.20659085e-01 1.05970488e+02 -1.03530063e+01 8.52075592e+01 4.51599968e+00 -4.33200319e+00 6.91989369e+01 -6.9751 -1.9009 -0.0006 -0.0005 0.0007 10.6819 17.9292 35.4082 41.1125 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 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