Gaussian 09 GINC-KIMIK2072 CBGUSER 000170948 EM64L-G09RevD.01 12-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 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20042.inp" -scrdir="/scratch/" chk=000170948.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170948 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 14 15 15 15 5 12 6 13 12 13 6 7 16 17 18 21 22 23 9 12 19 20 14 26 27 11 13 24 25 15 28 29 30 31 32 33 34 35 1.4268 1.3681 1.4312 1.3662 1.2233 1.2233 1.5233 1.5212 1.0972 1.096 1.0969 1.096 1.094 1.0949 1.5268 1.5117 1.0958 1.0958 1.5199 1.0966 1.0966 1.5267 1.5117 1.0958 1.0958 1.52 1.0966 1.0967 1.0944 1.0947 1.0946 1.0945 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 1 1 1 6 6 7 2 2 2 5 5 17 5 5 5 21 21 22 9 9 9 12 12 19 8 8 8 14 14 26 11 11 11 13 13 24 10 10 10 15 15 28 1 1 3 2 2 4 9 9 9 30 30 31 11 11 11 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 6 7 16 7 16 16 5 17 18 17 18 18 21 22 23 22 23 23 12 19 20 19 20 20 14 26 27 26 27 27 13 24 25 24 25 25 15 28 29 28 29 29 3 8 8 4 10 10 30 31 32 31 32 32 33 34 35 34 35 35 115.66 115.4951 108.2819 108.871 108.5951 111.4684 108.7747 110.7738 108.9454 109.3279 108.4 110.3786 110.1116 109.641 110.9868 112.3884 110.8417 106.816 108.3972 107.204 111.9898 109.6778 109.7821 108.2215 108.069 109.0355 111.5108 109.9755 109.9101 109.1964 109.3675 106.7598 111.9928 109.7645 109.6662 108.0688 108.2542 109.0297 111.5136 109.9261 109.9718 109.3598 109.1897 106.7589 125.7344 109.0347 125.2309 125.895 108.8752 125.2298 110.2684 111.0072 110.9926 108.075 108.0812 108.3101 110.2639 111.0103 110.9892 108.0725 108.079 108.3196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 12 12 12 5 5 13 13 13 6 6 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 12 12 12 19 19 19 20 20 20 9 9 19 19 20 20 8 8 8 26 26 26 27 27 27 13 13 13 24 24 24 25 25 25 11 11 24 24 25 25 10 10 10 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 12 12 6 6 6 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 6 7 16 3 8 5 17 18 4 10 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 14 26 27 14 26 27 14 26 27 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 2 4 2 4 2 4 33 34 35 33 34 35 33 34 35 -178.9608 59.6894 -61.0059 29.9953 -149.9638 -179.9941 59.3053 -60.1714 0.0002 -179.9563 61.4901 -178.4565 -57.2667 -178.7773 -58.724 62.4659 -56.3501 63.7033 -175.1069 52.793 -66.7536 173.3056 -66.5905 173.8629 53.9221 172.1393 52.5927 -67.348 178.6753 57.3895 -59.8671 -61.1558 177.5583 60.3017 58.628 -62.6579 -179.9145 178.9425 -1.017 57.9279 -122.0316 -60.0147 120.0258 179.9287 -60.3291 60.1883 -58.3333 61.4088 -178.0738 58.1566 177.8988 -61.5838 178.6709 -59.8686 57.3943 58.6338 -179.9057 -62.6429 -61.1249 60.3356 177.5985 178.9384 -1.0184 -60.039 120.0042 57.9144 -122.0424 179.9363 -60.3257 60.2037 58.1475 177.8855 -61.5851 -58.3332 61.4049 -178.0658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 210 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7262 LenP2D= 22970. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 2.90D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00091 0.00275 0.00358 0.00387 0.00419 0.00449 0.00502 0.00621 0.00892 0.02141 0.02642 0.03652 0.03664 0.03743 0.03933 0.04103 0.04525 0.04615 0.04896 0.04902 0.05126 0.05294 0.05411 0.05560 0.05568 0.05574 0.05588 0.05594 0.05644 0.05763 0.05886 0.08051 0.08264 0.08297 0.09505 0.09609 0.11510 0.12133 0.12241 0.13232 0.13264 0.13592 0.15418 0.15810 0.15984 0.16000 0.16004 0.16025 0.16047 0.16060 0.16165 0.17350 0.18270 0.21847 0.21898 0.21979 0.22080 0.22330 0.24360 0.24775 0.25079 0.25240 0.26989 0.27088 0.29737 0.29841 0.30164 0.30394 0.30635 0.30972 0.31427 0.32832 0.33994 0.34024 0.34044 0.34048 0.34079 0.34082 0.34103 0.34120 0.34127 0.34146 0.34179 0.34235 0.34274 0.34280 0.34285 0.34300 0.34323 0.34345 0.34513 0.35081 0.40902 0.42324 0.51154 0.52136 0.89904 0.93540 RFO step: Lambda=-5.99966463D-09. 1 2 3 0.00255297 0.00000426 0.00000000 0.00000340 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.83526 2.64893 2.80862 2.64961 2.36675 2.36569 2.87751 2.90110 2.08802 2.08939 2.08661 2.08704 2.08317 2.08867 2.91336 2.87188 2.09164 2.09526 2.91558 2.08912 2.09082 2.91362 2.87050 2.09463 2.09248 2.91535 2.09036 2.08955 2.08804 2.09123 2.09109 2.08794 2.09109 2.09099 2.03983 2.02422 1.84585 1.90304 1.88015 1.96663 1.93322 1.93084 1.87232 1.90216 1.91038 1.93471 1.94744 1.89627 1.93950 1.91794 1.92775 1.89774 1.89502 1.88470 1.97421 1.94236 1.92872 1.89157 1.87878 1.84232 1.95292 1.90507 1.90788 1.92484 1.92092 1.84925 1.97567 1.93118 1.93922 1.88132 1.88957 1.84089 1.95203 1.90745 1.90637 1.92181 1.92390 1.84938 2.14878 1.92447 2.20991 2.13987 1.92560 2.21771 1.93822 1.94138 1.94333 1.87950 1.87972 1.87880 1.93733 1.94208 1.94316 1.87963 1.87965 1.87911 -2.59362 1.57053 -0.52565 -0.03324 3.10106 -3.06460 1.12281 -0.94885 -0.02166 3.11648 1.28118 -2.92708 -0.81107 -2.92457 -0.84965 1.26636 -0.75114 1.32378 -2.84339 1.05498 -1.04626 -3.12386 -0.98884 -3.09008 1.11551 3.11961 1.01837 -1.05923 3.10728 0.97185 -1.04348 -1.04148 3.10627 1.09094 0.99951 -1.13592 3.13193 2.99921 -0.15000 0.83668 -2.31252 -1.14810 1.98588 -3.14153 -1.04851 1.04705 -1.01743 1.07559 -3.11203 1.01671 3.10973 -1.07789 3.12337 -1.02715 0.98882 1.00952 -3.14101 -1.12504 -1.02931 1.10335 3.11932 3.05899 -0.08624 -1.08243 2.05553 0.90098 -2.24425 3.14141 -1.04873 1.04760 1.01699 3.11004 -1.07682 -1.01728 1.07577 -3.11108 0.00000 0.00000 0.00002 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 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00008 -0.00006 0.00002 -0.00002 0.00002 0.00002 0.00008 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 -0.00003 0.00004 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00010 -0.00002 0.00006 -0.00010 0.00003 -0.00005 0.00003 0.00002 0.00002 0.00002 -0.00007 -0.00001 -0.00006 -0.00001 0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00012 0.00012 -0.00011 0.00016 -0.00008 -0.00001 0.00005 0.00000 -0.00003 0.00005 -0.00005 0.00001 -0.00011 0.00007 -0.00004 0.00009 -0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00008 -0.00002 0.00003 -0.00001 0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00063 0.00071 0.00074 0.00005 0.00026 -0.00052 -0.00057 -0.00058 -0.00008 -0.00019 -0.00005 0.00001 -0.00005 -0.00007 -0.00002 -0.00007 -0.00019 -0.00014 -0.00019 -0.00033 -0.00027 -0.00033 -0.00037 -0.00031 -0.00038 -0.00029 -0.00023 -0.00030 0.00066 0.00068 0.00072 0.00045 0.00046 0.00050 0.00035 0.00037 0.00041 0.00237 0.00259 0.00259 0.00281 0.00265 0.00287 -0.00054 -0.00053 -0.00053 -0.00052 -0.00050 -0.00050 -0.00057 -0.00055 -0.00055 -0.00028 -0.00030 -0.00031 -0.00015 -0.00017 -0.00018 -0.00010 -0.00012 -0.00013 -0.00168 -0.00179 -0.00184 -0.00196 -0.00184 -0.00196 0.00010 0.00009 0.00010 0.00011 0.00010 0.00011 0.00010 0.00009 0.00010 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00002 0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00005 -0.00007 0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00009 0.00007 0.00006 0.00002 0.00000 0.00051 0.00056 0.00056 -0.00010 -0.00018 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0.00008 0.00009 0.00009 0.00007 0.00008 2.83503 2.64902 2.80859 2.64963 2.36672 2.36570 2.87753 2.90116 2.08802 2.08938 2.08662 2.08704 2.08317 2.08867 2.91331 2.87185 2.09168 2.09524 2.91559 2.08914 2.09081 2.91364 2.87048 2.09467 2.09244 2.91535 2.09037 2.08954 2.08804 2.09123 2.09110 2.08794 2.09110 2.09099 2.03991 2.02422 1.84594 1.90301 1.88023 1.96655 1.93321 1.93079 1.87235 1.90217 1.91040 1.93469 1.94742 1.89626 1.93945 1.91793 1.92779 1.89771 1.89504 1.88474 1.97425 1.94225 1.92886 1.89145 1.87891 1.84224 1.95289 1.90512 1.90790 1.92479 1.92096 1.84920 1.97567 1.93102 1.93935 1.88122 1.88970 1.84090 1.95204 1.90746 1.90634 1.92177 1.92393 1.84939 2.14877 1.92440 2.20999 2.13985 1.92563 2.21770 1.93823 1.94140 1.94330 1.87949 1.87972 1.87880 1.93733 1.94207 1.94318 1.87962 1.87965 1.87911 -2.59290 1.57131 -0.52485 -0.03317 3.10131 -3.06461 1.12280 -0.94886 -0.02185 3.11611 1.28102 -2.92723 -0.81125 -2.92475 -0.84982 1.26616 -0.75144 1.32349 -2.84372 1.05459 -1.04657 -3.12423 -0.98927 -3.09044 1.11509 3.11928 1.01811 -1.05954 3.10800 0.97261 -1.04271 -1.04099 3.10680 1.09149 0.99993 -1.13547 3.13240 3.00172 -0.14728 0.83941 -2.30960 -1.14529 1.98889 3.14114 -1.04901 1.04655 -1.01792 1.07511 -3.11251 1.01615 3.10919 -1.07844 3.12281 -1.02775 0.98823 1.00921 -3.14135 -1.12537 -1.02961 1.10301 3.11899 3.05614 -0.08929 -1.08556 2.05220 0.89787 -2.24755 3.14150 -1.04865 1.04769 1.01709 3.11012 -1.07673 -1.01719 1.07584 -3.11101 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.010253 0.002553 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.823753e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 9 10 10 10 10 11 11 11 14 14 14 15 15 15 5 12 6 13 12 13 6 7 16 17 18 21 22 23 9 12 19 20 14 26 27 11 13 24 25 15 28 29 30 31 32 33 34 35 1.5004 1.4018 1.4863 1.4021 1.2524 1.2519 1.5227 1.5352 1.1049 1.1057 1.1042 1.1044 1.1024 1.1053 1.5417 1.5197 1.1068 1.1088 1.5429 1.1055 1.1064 1.5418 1.519 1.1084 1.1073 1.5427 1.1062 1.1057 1.1049 1.1066 1.1066 1.1049 1.1066 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 6 1 1 1 6 6 7 2 2 2 5 5 17 5 5 5 21 21 22 9 9 9 12 12 19 8 8 8 14 14 26 11 11 11 13 13 24 10 10 10 15 15 28 1 1 3 2 2 4 9 9 9 30 30 31 11 11 11 33 33 34 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 12 13 6 7 16 7 16 16 5 17 18 17 18 18 21 22 23 22 23 23 12 19 20 19 20 20 14 26 27 26 27 27 13 24 25 24 25 25 15 28 29 28 29 29 3 8 8 4 10 10 30 31 32 31 32 32 33 34 35 34 35 35 116.8738 115.979 105.7597 109.0361 107.7245 112.6795 110.7653 110.6288 107.276 108.986 109.4569 110.8504 111.5803 108.6483 111.125 109.89 110.452 108.7325 108.5769 107.9856 113.1139 111.2891 110.5073 108.3792 107.646 105.5573 111.8941 109.1523 109.3134 110.2851 110.0605 105.9542 113.1975 110.6486 111.1092 107.792 108.2644 105.4753 111.8432 109.2888 109.227 110.1115 110.2312 105.9615 123.1161 110.2642 126.6183 122.6055 110.3287 127.0654 111.052 111.2328 111.3445 107.6873 107.6998 107.6471 111.001 111.2728 111.335 107.6946 107.6961 107.6653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 12 12 12 5 5 13 13 13 6 6 1 1 1 7 7 7 16 16 16 1 1 1 6 6 6 16 16 16 12 12 12 19 19 19 20 20 20 9 9 19 19 20 20 8 8 8 26 26 26 27 27 27 13 13 13 24 24 24 25 25 25 11 11 24 24 25 25 10 10 10 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 5 5 5 12 12 6 6 6 13 13 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 6 7 16 3 8 5 17 18 4 10 2 17 18 2 17 18 2 17 18 21 22 23 21 22 23 21 22 23 14 26 27 14 26 27 14 26 27 1 3 1 3 1 3 30 31 32 30 31 32 30 31 32 15 28 29 15 28 29 15 28 29 2 4 2 4 2 4 33 34 35 33 34 35 33 34 -148.6036 89.9846 -30.1175 -1.9044 177.6774 -175.5888 64.3322 -54.365 -1.2413 178.5614 73.4065 -167.7096 -46.4708 -167.5655 -48.6815 72.5573 -43.037 75.8469 -162.9143 60.4458 -59.9463 -178.9838 -56.6563 -177.0485 63.914 178.7404 58.3482 -60.6893 178.0342 55.6831 -59.7871 -59.6727 177.9762 62.506 57.2679 -65.0832 179.4466 171.8419 -8.5944 47.9384 -132.4979 -65.7814 113.7823 180.0035 -60.0753 59.9917 -58.2944 61.6268 -178.3062 58.2532 178.1744 -61.7586 178.9561 -58.8516 56.6551 57.8412 -179.9665 -64.4598 -58.9752 63.2172 178.7239 175.2673 -4.941 -62.0185 117.7732 51.6224 -128.5859 179.9894 -60.0876 60.0231 58.2694 178.1923 -61.697 -58.2856 61.6373 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.801640 0.000000 2.307162 4.650148 0.000000 4.769558 2.307146 6.802465 0.000000 1.426773 2.405127 2.778505 4.214827 0.000000 2.391628 1.431205 4.243349 2.716214 1.523349 0.000000 2.398700 3.760877 3.086757 5.142059 1.521212 2.516131 0.000000 2.346541 5.035463 2.432131 6.913973 3.608863 4.678092 3.898137 0.000000 3.706412 6.431606 2.820111 8.397337 4.825015 6.060433 4.902521 1.526806 0.000000 4.881771 2.342634 6.652224 2.432102 4.729951 3.676643 6.101158 6.838462 8.218986 0.000000 6.309575 3.702984 8.161664 2.820051 6.105229 4.882056 7.384125 8.239942 9.653157 1.526697 0.000000 1.368139 4.065119 1.223255 6.123890 2.366021 3.662713 2.847340 1.511738 2.518929 6.060372 7.532889 0.000000 4.067864 1.366228 6.011997 1.223326 3.670126 2.366056 4.876667 6.216010 7.662172 1.511653 2.518813 5.373446 0.000000 4.865049 7.510939 4.327540 9.328836 6.087687 7.177278 6.130293 2.518546 1.519906 9.146625 10.505002 3.866668 8.639906 0.000000 7.299275 4.861145 8.994922 4.327540 7.243053 6.170074 8.618175 9.058942 10.393301 2.518541 1.519959 8.410966 3.866618 11.191843 0.000000 2.058628 2.614219 2.615342 4.606113 1.097212 2.144846 2.168398 4.089078 5.121107 4.767301 6.192811 2.640384 3.911364 6.505358 7.218232 0.000000 3.347915 2.070758 4.897136 2.680116 2.164425 1.096045 2.758582 5.624472 6.938310 4.019130 5.053599 4.505767 2.638642 8.113652 6.412696 2.507659 0.000000 2.626921 2.059756 4.732967 2.680443 2.161687 1.096896 2.784788 4.638436 6.095199 4.008054 5.054452 3.932255 2.631125 7.037122 6.400247 3.057984 1.792403 0.000000 2.572777 5.188039 3.120702 6.802689 3.690042 4.614280 3.690308 1.095790 2.158386 7.074639 8.397048 2.126519 6.279469 2.770219 9.336465 4.405066 5.527896 4.350592 0.000000 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133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 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196.11529999999993 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924576 0.000000 2.334908 4.341445 0.000000 4.748949 2.329110 6.564826 0.000000 1.500353 2.423182 2.779583 4.231515 0.000000 2.410544 1.486260 4.145621 2.742337 1.522711 0.000000 2.471925 3.805277 3.389716 5.216606 1.535195 2.545224 0.000000 2.397950 4.820878 2.479680 6.685561 3.798605 4.729128 4.538825 0.000000 3.774319 6.146349 2.906999 8.136428 5.023456 6.116687 5.621632 1.541682 0.000000 5.039430 2.398567 6.251960 2.483311 4.804006 3.778876 6.201931 6.386812 7.607909 0.000000 6.460969 3.779006 7.788082 2.912874 6.198571 5.002529 7.513376 7.799050 9.041278 1.541820 0.000000 1.401755 3.885759 1.252430 5.949374 2.473321 3.650927 3.257337 1.519735 2.554579 5.789854 7.283469 0.000000 4.151772 1.402114 5.712739 1.251869 3.724703 2.449606 4.976693 5.926366 7.293996 1.519005 2.555318 5.174005 0.000000 4.951421 7.222769 4.432203 9.033687 6.331197 7.269843 6.950192 2.555605 1.542859 8.432552 9.763243 3.919983 8.225515 0.000000 7.496797 4.952624 8.560044 4.440133 7.351905 6.310417 8.753965 8.517980 9.609846 2.554851 1.542737 8.122681 3.919768 10.226432 0.000000 2.116915 2.547175 2.397394 4.644251 1.104931 2.175441 2.184706 4.010081 5.020775 4.755761 6.217525 2.548963 3.922680 6.428921 7.230506 0.000000 3.386437 2.121484 4.878778 2.762700 2.177064 1.105656 2.726238 5.752971 7.091715 4.142674 5.197080 4.567597 2.755456 8.304689 6.572513 2.634349 0.000000 2.560374 2.126382 4.693952 2.649242 2.185109 1.104187 2.922854 4.754973 6.244093 4.092365 5.158016 3.945317 2.689940 7.239054 6.529969 3.087850 1.795122 0.000000 2.554256 5.177452 3.222227 6.786614 4.010488 4.850970 4.511718 1.106847 2.200226 6.834301 8.174960 2.143703 6.205124 2.822541 9.006868 4.483621 5.864156 4.648312 0.000000 2.680958 4.502110 3.123871 6.257947 4.075950 4.703845 5.087603 1.108766 2.191761 5.712376 7.058562 2.135543 5.439586 2.792372 7.675793 4.268160 5.785545 4.683961 1.764303 0.000000 2.738695 4.197816 4.125614 5.234696 2.190590 2.792180 1.104415 4.741306 5.924079 6.539443 7.754019 3.714399 5.203195 7.105565 9.073540 3.107217 2.999463 2.741337 4.456361 5.276741 0.000000 2.715069 4.588293 2.918739 6.219278 2.173374 3.492022 1.102364 4.291037 5.125391 6.970851 8.359254 3.026617 5.860966 6.505850 9.514736 2.511305 3.764220 3.883370 4.302508 5.034944 1.793577 0.000000 3.439915 4.089990 4.140312 5.302776 2.182724 2.838934 1.105279 5.569610 6.607895 6.413328 7.646871 4.205586 5.157504 7.984430 8.920807 2.536252 2.575056 3.376230 5.604456 6.076463 1.794196 1.785858 0.000000 4.771662 2.653022 5.940818 3.149295 4.867523 4.044667 6.344014 5.744719 6.912838 1.108432 2.193431 5.376750 2.136575 7.603388 2.797996 4.845366 4.656150 4.248706 6.221008 4.946539 6.653126 7.011979 6.729987 0.000000 5.216142 2.579716 6.042896 3.206416 4.828454 4.008993 6.235111 6.541830 7.635161 1.107291 2.198413 5.799993 2.141901 8.570397 2.813553 4.530364 4.274330 4.579466 7.128057 5.939097 6.745376 6.924770 6.353027 1.763431 0.000000 4.096022 6.111325 2.756810 8.236668 5.170118 6.270859 5.909575 2.171931 1.105517 7.424625 8.879507 2.766455 7.273963 2.187523 9.325432 4.933444 7.208096 6.564587 3.102536 2.551912 6.386634 5.413496 6.799629 6.735758 7.309121 0.000000 4.038859 6.649420 2.907836 8.665796 5.151442 6.409683 5.457253 2.174680 1.106414 8.336883 9.806461 2.801091 7.884007 2.185323 10.461839 5.157890 7.302322 6.561349 2.548193 3.099861 5.757354 4.778482 6.419524 7.733639 8.326050 1.765994 0.000000 6.907879 4.057201 8.228620 2.879996 6.415041 5.134619 7.612891 8.481146 9.751875 2.174300 1.106169 7.808052 2.794502 10.577955 2.185685 6.413196 5.090213 5.360934 8.840265 7.833003 7.869235 8.516931 7.589253 3.100491 2.550068 9.584539 10.443590 0.000000 6.565482 4.091967 8.145146 2.796023 6.430256 5.146104 7.686038 7.873568 9.190312 2.173186 1.105744 7.488820 2.776396 9.804895 2.186897 6.628180 5.397718 5.062335 8.115238 7.102620 7.772000 8.572868 7.891117 2.550985 3.102491 9.150011 9.969262 1.766065 0.000000 5.891529 8.165172 5.036145 10.055874 7.203552 8.228608 7.760978 3.519000 2.196834 9.352126 10.697316 4.742508 9.204049 1.104945 11.085786 7.205121 9.237850 8.261043 3.837185 3.811300 7.974603 7.210674 8.764928 8.517144 9.414818 2.532039 2.528790 11.514774 10.788236 0.000000 5.140615 7.058587 4.844912 8.773028 6.544716 7.302031 7.363481 2.825070 2.200392 7.974014 9.223375 4.232504 7.928617 1.106632 9.570165 6.628842 8.375188 7.246388 3.187080 2.607167 7.521642 7.056171 8.387746 7.058354 8.154154 2.556791 3.111934 10.107627 9.242169 1.785650 0.000000 5.092567 7.532244 4.932482 9.178996 6.527666 7.420500 6.999331 2.826085 2.201747 8.836890 10.126458 4.254069 8.495590 1.106558 10.690684 6.797628 8.454854 7.240768 2.642023 3.149906 6.986606 6.574183 8.076972 8.024522 9.085002 3.114132 2.556347 10.932316 10.060473 1.785732 1.786494 0.000000 8.485549 5.894201 9.636338 5.043918 8.313564 7.182011 9.672125 9.541827 10.658959 3.518028 2.196038 9.169986 4.742420 11.229925 1.104888 8.238297 7.368503 7.331227 9.982440 8.682745 9.938465 10.479487 9.799212 3.815750 3.829285 10.399626 11.519591 2.528635 2.530357 12.100513 10.544424 11.660540 0.000000 7.373615 5.130558 8.395628 4.872555 7.448137 6.521469 8.908995 8.101285 9.124120 2.824759 2.200734 7.890827 4.237127 9.603818 1.106559 7.347330 6.953417 6.672434 8.601455 7.175055 9.206211 9.601455 9.203993 2.613816 3.176226 8.842995 10.044172 3.112383 2.556612 10.441141 8.867854 10.077203 1.785628 0.000000 7.682372 5.101583 8.476241 4.921338 7.433667 6.511294 8.844027 8.698404 9.694655 2.825176 2.201479 8.196611 4.248503 10.399500 1.106506 7.150472 6.713771 6.903426 9.295132 7.905657 9.288252 9.549680 8.942329 3.157580 2.631749 9.295728 10.519168 2.556311 3.113610 11.197472 9.775435 10.956288 1.785602 1.786600 0.000000 0.7278131 0.2197095 0.1804465 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= 178 178 178 178 178 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 8515 NPrTT= 42570 LenC2= 7333 LenP2D= 23048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.695662166708 -730.657535687798 0.038126478909 -730.968185056428 -0.310649368630 -730.845684133810 0.122500922618 -731.097625351816 -0.251941218006 -731.141026954010 -0.043401602194 -731.141314483345 -0.000287529335 -731.141371155744 -0.000056672399 -731.141385710028 -0.000014554284 -731.141507431872 -0.000121721844 -731.141506911949 0.000000519923 -731.141507635620 -0.000000723671 -731.141507647764 -0.000000012144 -731.141507663841 -0.000000016077 -731.141507665143 -0.000000001302 -731.141507665155 -0.000000000012 -731.141507665173 -0.000000000018 -731.141507665 17 7.286536519630e+02 -3.726652179913e+03 1.257793041204e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.68174543e-01 9.77006264e-02 2.93148705e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005800252 0.016117671 0.020463411 0.007145301 0.009976936 -0.014863576 0.009139727 -0.020273678 -0.035472183 -0.009179499 -0.031256570 0.028828726 -0.020740042 -0.022438588 -0.013769754 0.019439101 -0.010026810 0.008770723 0.001781238 -0.010033204 0.002110839 0.006083034 0.000840994 -0.010226796 0.000646199 0.000939280 -0.001808467 -0.006458917 -0.003898471 0.005660129 -0.001145582 -0.000540517 0.001575318 0.010995689 0.030335616 0.026889165 -0.010680407 0.035530904 -0.023849692 0.003506291 0.001683959 0.001124694 -0.003327422 0.002036096 -0.000706466 -0.000401911 -0.002272040 -0.007190990 -0.000728830 -0.006806396 0.000756862 0.000668183 -0.003327131 0.006796264 -0.003422591 -0.000364877 0.007322135 -0.004754875 0.004975345 0.005501176 -0.001894958 0.000525088 0.006991497 0.002891027 0.001168137 -0.005261535 -0.002745340 -0.005796332 -0.000362853 0.005101020 0.005790932 -0.002896926 0.003684612 0.002591977 -0.006957693 -0.001121767 0.000267631 -0.006160808 0.001685718 -0.005673152 -0.002489871 -0.001891758 -0.006070394 0.000273279 0.000670783 -0.001894333 0.005979404 0.006833220 0.002327578 -0.000661535 -0.002478198 0.006913607 0.001886854 0.001185540 -0.001703671 0.007566134 -0.006792908 0.002179942 0.001049320 0.002749559 0.007142317 0.000774877 -0.000640988 0.001032153 -0.007641663 0.035530904 0.010498998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -731.162815322141 -731.162835308457 -0.000019986317 -731.162835323016 -0.000000014559 -731.162835332872 -0.000000009856 -731.162835367672 -0.000000034800 -731.162835368542 -0.000000000870 -731.162835368571 -0.000000000028 -731.162835368553 0.000000000018 -731.162835369 8 7.276190766353e+02 -3.701133996784e+03 1.245857760425e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242625. IVT= 129200 IEndB= 129200 NGot= 402653184 MDV= 237894400 LenX= 237894400 LenY= 237857859 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.806023 -18.802497 -18.761788 -18.759806 -10.028454 -10.027285 -9.970357 -9.961912 -9.913586 -9.912251 -9.901173 -9.897197 -9.896440 -9.886185 -9.885836 -1.009742 -1.003201 -0.933706 -0.926049 -0.744610 -0.726030 -0.716385 -0.662956 -0.645709 -0.627563 -0.575263 -0.545136 -0.530093 -0.508290 -0.499668 -0.452614 -0.445271 -0.435703 -0.431701 -0.419337 -0.407371 -0.400654 -0.392996 -0.388312 -0.372939 -0.365142 -0.364172 -0.359318 -0.352780 -0.340360 -0.327012 -0.324323 -0.321961 -0.312014 -0.303595 -0.301000 -0.299250 -0.293089 -0.289485 -0.288387 -0.259837 -0.254836 -0.228505 -0.226771 -0.046666 -0.043433 0.041513 0.059497 0.079062 0.083451 0.087362 0.102240 0.106987 0.112996 0.122875 0.124923 0.130096 0.140641 0.144995 0.149174 0.155641 0.157200 0.162145 0.168080 0.169958 0.173330 0.176144 0.178518 0.191559 0.193578 0.196002 0.199648 0.206357 0.218452 0.226243 0.227502 0.233171 0.237445 0.247215 0.256713 0.261521 0.268262 0.269352 0.275529 0.276361 0.284215 0.288049 0.293906 0.305616 0.307775 0.313135 0.325252 0.335533 0.347187 0.352270 0.371295 0.374818 0.391674 0.393924 0.405581 0.421032 0.438165 0.448392 0.451210 0.473601 0.482351 0.482966 0.501803 0.508306 0.522626 0.534399 0.553835 0.629468 0.661426 0.665438 0.668988 0.692054 0.719784 0.729295 0.783791 0.821214 0.838423 0.840895 0.852905 0.863153 0.897960 0.898902 0.919237 0.943089 0.949530 0.958284 0.967335 0.984989 1.009503 1.023895 1.038355 1.047874 1.051448 1.060402 1.075270 1.085035 1.090003 1.095613 1.101706 1.111268 1.119312 1.127614 1.136311 1.197605 1.213607 1.241729 1.255063 1.297702 1.314516 1.408981 1.432373 1.644333 1.665025 1.739993 1.750981 22.387217 22.399666 22.472712 22.543822 22.544312 22.594132 22.617626 22.630474 22.630909 22.659793 22.661018 41.504767 41.512530 41.539738 41.547546 29.115505 29.115547 29.117108 29.117104 15.957193 15.957382 15.959136 15.957708 15.955924 15.955908 15.956036 15.958882 15.958883 15.957713 15.957731 2.461811 2.498533 2.771377 2.846457 1.569577 1.415343 1.441115 1.521241 1.478843 1.500808 1.651579 1.481532 1.389422 1.540590 1.626014 1.364139 1.537781 1.144883 1.057012 1.843904 1.261980 1.873333 1.480308 1.480341 1.176539 1.207006 1.192588 1.283894 1.271256 1.367630 1.481200 1.506895 1.608277 1.394990 1.637495 1.250166 1.540326 1.898216 1.103111 1.152835 2.257037 2.400063 2.427263 2.417071 2.234858 2.273031 2.222773 2.216656 1.283467 1.109464 1.045011 1.092286 1.120198 1.154310 1.097137 1.097523 1.309978 1.880881 1.059206 0.989539 1.311254 1.272689 1.566378 1.386804 1.381146 0.992203 0.872651 1.211257 1.617193 1.582614 1.432980 1.396002 1.394876 1.707129 1.510167 1.646823 1.415695 1.517073 1.437539 1.359089 1.390363 1.385726 1.561173 1.270248 1.177894 1.519320 1.549677 1.430487 1.454737 1.520208 1.333701 1.797861 1.850532 1.502120 1.651882 1.461351 1.325956 2.325971 2.345903 2.465046 2.266000 2.089607 2.416861 2.258405 1.865717 2.042932 2.269133 3.164417 3.232480 1.991577 1.602303 2.246560 1.900940 2.319835 2.468649 2.513735 2.267171 2.631276 2.704155 2.531475 2.773674 2.856575 2.806276 2.891194 2.917842 2.905589 2.943385 2.871098 3.034564 3.050430 3.022897 2.981822 3.063900 2.934813 2.867935 2.591368 2.569237 2.617811 2.624549 2.613855 2.607088 2.596194 2.562704 2.578496 2.612932 2.669876 2.635187 2.714730 2.873073 2.620078 2.825185 2.743714 3.010768 2.862582 2.773805 2.986474 5.063748 5.038580 5.286334 5.308988 57.406341 57.406278 57.411654 57.409987 57.410459 57.394739 57.379630 57.393141 57.393684 57.373539 57.374016 105.850585 105.849947 105.841594 105.840985 7.276190766353D+02 PT3464.800S 2017-09-12T11:31:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.237089 -0.219907 -0.212331 -0.218313 -0.008612 -0.293994 -0.744694 -0.499247 -0.352306 -0.501019 -0.353840 0.239898 0.239898 -0.687537 -0.687328 0.243263 0.220907 0.229550 0.238017 0.242234 0.224891 0.270356 0.227925 0.240125 0.237864 0.223583 0.215106 0.217522 0.219648 0.225222 0.209270 0.208407 0.224679 0.209051 0.208799 0.00000 -10.02729 -9.97036 -9.96191 -9.91359 -9.91225 -9.90117 -9.89720 -9.89644 -9.88618 -9.88584 -1.00974 -1.00320 -0.93371 -0.92605 -0.74461 -0.72603 -0.71639 -0.66296 -0.64571 -0.62756 -0.57526 -0.54514 -0.53009 -0.50829 -0.49967 -0.45261 -0.44527 -0.43570 -0.43170 -0.41934 -0.40737 -0.40065 -0.39300 -0.38831 -0.37294 -0.36514 -0.36417 -0.35932 -0.35278 -0.34036 -0.32701 -0.32432 -0.32196 -0.31201 -0.30360 -0.30100 -0.29925 -0.29309 -0.28948 -0.28839 -0.25984 -0.25484 -0.22851 -0.22677 -0.04667 -0.04343 0.04151 0.05950 0.07906 0.08345 0.08736 0.10224 0.10699 0.11300 0.12288 0.12492 0.13010 0.14064 0.14500 0.14917 0.15564 0.15720 0.16215 0.16808 0.16996 0.17333 0.17614 0.17852 0.19156 0.19358 0.19600 0.19965 0.20636 0.21845 0.22624 0.22750 0.23317 0.23745 0.24722 0.25671 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59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13242 0.85925 0.95033 0.91048 1.10577 1.11766 1.18763 0.29781 0.32044 0.39682 1.13241 0.85926 0.95201 0.89887 1.06754 1.12431 1.22271 0.24560 0.32696 0.43165 1.13253 0.85916 0.97608 0.85683 1.16001 1.16963 1.04759 0.41249 0.40085 0.23176 1.13254 0.85916 0.97697 0.85690 1.20525 1.14059 1.03013 0.39835 0.33662 0.30397 1.17445 0.81402 0.74729 0.55261 0.82954 0.79022 0.92359 0.01751 0.01489 0.12689 1.17440 0.81412 0.74806 0.62553 0.86717 0.78344 0.94215 0.07453 0.08369 0.16749 1.17422 0.81433 0.72517 0.69693 0.92247 0.86799 0.93134 0.22524 0.13578 0.21317 1.17425 0.81417 0.72616 0.64794 0.89640 0.88550 0.90376 0.12550 0.14797 0.17048 1.17428 0.81434 0.72481 0.60234 0.86893 0.88860 0.90093 0.11524 0.12015 0.13556 1.17424 0.81417 0.72605 0.64899 0.89572 0.87182 0.91859 0.10744 0.14149 0.19257 1.17428 0.81433 0.72474 0.60268 0.85167 0.88805 0.91883 0.09375 0.10301 0.17426 1.17469 0.81393 0.80977 0.24866 0.76609 0.81281 0.84081 0.09599 0.09571 0.07652 1.17469 0.81393 0.80963 0.24635 0.77961 0.86437 0.77832 0.06613 0.07976 0.12535 1.17426 0.81438 0.72441 0.68675 0.91236 0.88843 0.90109 0.21445 0.17123 0.19590 1.17425 0.81438 0.72441 0.68681 0.91550 0.87836 0.90828 0.21968 0.15455 0.20671 0.50843 0.23950 0.51021 0.26996 0.50862 0.24707 0.50691 0.25509 0.50566 0.25463 0.50813 0.26904 0.50807 0.23693 0.50761 0.27435 0.50580 0.25467 0.50636 0.25373 0.51212 0.26603 0.51283 0.27466 0.51266 0.27230 0.51228 0.26805 0.51084 0.26577 0.51064 0.28127 0.51081 0.28073 0.51084 0.26551 0.51069 0.28121 0.51074 0.28043 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278611 -0.261326 -0.246920 -0.240481 0.009001 -0.280575 -0.706623 -0.492126 -0.345182 -0.491099 -0.345584 0.265021 0.261862 -0.683256 -0.682922 0.252068 0.219830 0.244307 0.238004 0.239706 0.222829 0.254997 0.218040 0.239532 0.239905 0.221852 0.212515 0.215048 0.219672 0.223384 0.208091 0.208461 0.223648 0.208098 0.208834 0.00000 1.70732380e-01 2.56773476e-01 1.48763666e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4340 0.6527 0.3781 0.8702 -94.1850 -82.9473 -97.2794 -3.9267 12.4400 1.7994 -2.7144 8.5233 -5.8088 -3.9267 12.4400 1.7994 5.0138 -19.6216 -13.3639 5.4063 38.6830 -8.1150 -8.5381 4.3349 -9.4033 -13.4752 -5955.0148 -1736.7155 -345.8777 -25.4864 86.7181 28.7849 12.4275 -4.5524 -5.7848 -1315.3552 -1122.9411 -360.1194 19.4970 -15.6086 4.7314 0 -731.1628354 7.939E-9 6.583E-6 -2.0180997,6.3368285,-4.3187287,-2.9193797,9.2487987,1.337807 C01 [X(C11H20O4)] 0.1707324 0.2567735 0.1487637 @ -0.000006652 0.000000195 0.000006273 -0.000004908 0.000002890 -0.000031236 -0.000001122 -0.000002833 0.000013993 0.000007988 0.000011931 -0.000005000 0.000001741 -0.000002841 0.000006027 0.000009018 -0.000011350 0.000019852 -0.000003538 0.000003243 -0.000002710 0.000002263 0.000003140 -0.000005719 -0.000003933 -0.000013725 -0.000000354 0.000001978 0.000001909 -0.000017451 -0.000000517 0.000000672 0.000003339 0.000007919 -0.000000708 -0.000018261 -0.000011524 -0.000005117 0.000029706 0.000001505 0.000002641 0.000001916 0.000000254 0.000001370 -0.000001239 -0.000002193 0.000000219 0.000000083 0.000000252 0.000002844 -0.000002949 -0.000005669 0.000001298 0.000000750 0.000001777 0.000000625 0.000001518 -0.000001612 -0.000003472 0.000002213 0.000000476 0.000002319 0.000002346 -0.000000116 -0.000000131 0.000000485 -0.000000075 -0.000003314 0.000005061 -0.000001723 0.000001573 0.000007146 0.000003898 0.000001755 0.000004254 0.000001536 0.000001359 -0.000001685 -0.000001123 0.000000414 -0.000005271 -0.000001360 0.000001254 -0.000000594 0.000000812 0.000001997 -0.000000699 0.000000823 -0.000001136 -0.000002398 0.000000497 -0.000001115 -0.000004104 0.000000676 -0.000001135 -0.000002337 0.000000785 0.000000968 -0.000000652 0.000001411 0.000001179 -0.000001155 0.000000457 0.000001083 -0.000001149 196.11529999999993 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000170948 EM64L-G09RevD.01 16-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.11529999999993 0 1 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3727.inp" -scrdir="/scratch/" chk=000170948-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000170948 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000038 0.000011 0.114982 0.029152 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.197786e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 996.4943257964 190 440 190 59 59 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 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.924576 0.000000 2.334908 4.341444 0.000000 4.748949 2.329110 6.564826 0.000000 1.500353 2.423182 2.779582 4.231515 0.000000 2.410544 1.486260 4.145621 2.742337 1.522711 0.000000 2.471926 3.805278 3.389717 5.216607 1.535196 2.545224 0.000000 2.397950 4.820878 2.479680 6.685561 3.798605 4.729128 4.538825 0.000000 3.774319 6.146349 2.907000 8.136428 5.023457 6.116687 5.621633 1.541682 0.000000 5.039430 2.398567 6.251960 2.483311 4.804006 3.778876 6.201931 6.386812 7.607909 0.000000 6.460969 3.779007 7.788082 2.912874 6.198572 5.002529 7.513377 7.799051 9.041279 1.541820 0.000000 1.401754 3.885758 1.252430 5.949373 2.473320 3.650927 3.257336 1.519735 2.554580 5.789854 7.283470 0.000000 4.151773 1.402115 5.712740 1.251869 3.724704 2.449606 4.976693 5.926367 7.293996 1.519005 2.555318 5.174006 0.000000 4.951420 7.222769 4.432203 9.033686 6.331197 7.269843 6.950192 2.555605 1.542859 8.432552 9.763243 3.919983 8.225515 0.000000 7.496797 4.952624 8.560043 4.440133 7.351905 6.310416 8.753965 8.517980 9.609845 2.554851 1.542736 8.122681 3.919767 10.226431 0.000000 2.116915 2.547175 2.397395 4.644250 1.104931 2.175441 2.184706 4.010081 5.020776 4.755762 6.217525 2.548963 3.922681 6.428921 7.230506 0.000000 3.386437 2.121484 4.878779 2.762699 2.177065 1.105657 2.726238 5.752971 7.091715 4.142674 5.197080 4.567597 2.755456 8.304689 6.572512 2.634349 0.000000 2.560374 2.126382 4.693952 2.649242 2.185109 1.104186 2.922855 4.754973 6.244094 4.092365 5.158015 3.945317 2.689940 7.239054 6.529969 3.087849 1.795121 0.000000 2.554256 5.177452 3.222227 6.786614 4.010488 4.850970 4.511718 1.106846 2.200226 6.834301 8.174961 2.143703 6.205124 2.822540 9.006868 4.483621 5.864157 4.648313 0.000000 2.680958 4.502110 3.123871 6.257947 4.075950 4.703845 5.087604 1.108767 2.191761 5.712376 7.058562 2.135543 5.439585 2.792372 7.675793 4.268160 5.785545 4.683961 1.764304 0.000000 2.738695 4.197815 4.125614 5.234695 2.190590 2.792180 1.104415 4.741306 5.924080 6.539442 7.754019 3.714398 5.203195 7.105565 9.073539 3.107217 2.999463 2.741337 4.456362 5.276742 0.000000 2.715070 4.588293 2.918739 6.219278 2.173375 3.492022 1.102364 4.291037 5.125392 6.970851 8.359255 3.026617 5.860967 6.505850 9.514736 2.511305 3.764220 3.883370 4.302509 5.034945 1.793578 0.000000 3.439915 4.089990 4.140312 5.302776 2.182724 2.838934 1.105279 5.569609 6.607895 6.413328 7.646871 4.205585 5.157505 7.984430 8.920807 2.536252 2.575056 3.376230 5.604456 6.076463 1.794196 1.785858 0.000000 4.771662 2.653022 5.940818 3.149296 4.867523 4.044667 6.344014 5.744719 6.912838 1.108433 2.193431 5.376750 2.136575 7.603387 2.797996 4.845367 4.656151 4.248706 6.221008 4.946538 6.653125 7.011980 6.729988 0.000000 5.216142 2.579715 6.042895 3.206416 4.828454 4.008993 6.235111 6.541830 7.635160 1.107291 2.198413 5.799993 2.141901 8.570396 2.813553 4.530364 4.274329 4.579465 7.128057 5.939096 6.745376 6.924770 6.353028 1.763431 0.000000 4.096021 6.111324 2.756809 8.236668 5.170117 6.270858 5.909574 2.171930 1.105517 7.424625 8.879507 2.766455 7.273963 2.187523 9.325432 4.933444 7.208096 6.564586 3.102535 2.551911 6.386633 5.413496 6.799628 6.735757 7.309120 0.000000 4.038859 6.649420 2.907836 8.665796 5.151442 6.409683 5.457253 2.174680 1.106414 8.336884 9.806462 2.801092 7.884008 2.185324 10.461838 5.157890 7.302322 6.561349 2.548193 3.099862 5.757355 4.778482 6.419524 7.733639 8.326050 1.765994 0.000000 6.907878 4.057201 8.228620 2.879996 6.415041 5.134618 7.612891 8.481147 9.751875 2.174300 1.106169 7.808052 2.794502 10.577955 2.185685 6.413196 5.090212 5.360934 8.840265 7.833003 7.869235 8.516931 7.589253 3.100492 2.550068 9.584539 10.443590 0.000000 6.565482 4.091967 8.145147 2.796023 6.430256 5.146104 7.686038 7.873568 9.190312 2.173186 1.105744 7.488820 2.776395 9.804895 2.186897 6.628180 5.397718 5.062335 8.115238 7.102620 7.771999 8.572868 7.891117 2.550985 3.102491 9.150010 9.969262 1.766065 0.000000 5.891528 8.165171 5.036144 10.055873 7.203551 8.228607 7.760978 3.518999 2.196833 9.352126 10.697316 4.742508 9.204048 1.104944 11.085786 7.205120 9.237850 8.261042 3.837184 3.811299 7.974603 7.210674 8.764927 8.517143 9.414817 2.532039 2.528789 11.514773 10.788236 0.000000 5.140615 7.058587 4.844912 8.773028 6.544716 7.302031 7.363482 2.825070 2.200392 7.974014 9.223375 4.232504 7.928617 1.106632 9.570165 6.628842 8.375189 7.246389 3.187080 2.607167 7.521642 7.056172 8.387746 7.058354 8.154154 2.556792 3.111935 10.107627 9.242169 1.785649 0.000000 5.092568 7.532244 4.932483 9.178996 6.527666 7.420500 6.999332 2.826086 2.201747 8.836890 10.126458 4.254070 8.495590 1.106559 10.690684 6.797628 8.454855 7.240768 2.642023 3.149907 6.986607 6.574184 8.076972 8.024522 9.085002 3.114132 2.556347 10.932316 10.060473 1.785732 1.786494 0.000000 8.485549 5.894201 9.636338 5.043918 8.313563 7.182011 9.672125 9.541827 10.658959 3.518027 2.196037 9.169986 4.742420 11.229924 1.104888 8.238297 7.368503 7.331226 9.982440 8.682745 9.938465 10.479487 9.799212 3.815750 3.829285 10.399625 11.519591 2.528635 2.530357 12.100512 10.544424 11.660540 0.000000 7.373615 5.130558 8.395628 4.872555 7.448137 6.521468 8.908995 8.101286 9.124120 2.824759 2.200734 7.890828 4.237127 9.603817 1.106559 7.347331 6.953417 6.672434 8.601455 7.175055 9.206210 9.601455 9.203994 2.613816 3.176226 8.842995 10.044172 3.112383 2.556612 10.441141 8.867854 10.077203 1.785628 0.000000 7.682371 5.101582 8.476240 4.921338 7.433666 6.511293 8.844027 8.698403 9.694655 2.825175 2.201478 8.196610 4.248503 10.399499 1.106506 7.150471 6.713770 6.903425 9.295132 7.905656 9.288251 9.549680 8.942329 3.157580 2.631748 9.295728 10.519168 2.556311 3.113610 11.197471 9.775435 10.956288 1.785602 1.786600 0.000000 C11H20O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.11529999999993 AuxInfo=1/0/N:15,14,7,11,9,10,8,6,5,13,12,4,3,2,1/CRV:10.3,11.3,12.1,13.1/rA:35OOO1O1CCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;;s8;;s10;s1s3s8;s2s4s10;s9;s11;s5;s6;s6;s8;s8;s7;s7;s7;s10;s10;s9;s9;s11;s11;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7278131 0.2197095 0.1804465 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= 8515 NPrTT= 42570 LenC2= 7333 LenP2D= 23048. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.05D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 179 179 179 179 179 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -730.729930684700 -730.861392505928 -0.131461821228 -730.916136076181 -0.054743570253 -730.394105782900 0.522030293281 -731.127392347606 -0.733286564706 -731.160308290638 -0.032915943032 -731.162645227217 -0.002336936579 -731.162727351908 -0.000082124692 -731.162750054429 -0.000022702521 -731.162757283501 -0.000007229072 -731.162829751246 -0.000072467745 -731.162829829597 -0.000000078351 -731.162829844596 -0.000000014999 -731.162829858945 -0.000000014349 -731.162829867836 -0.000000008891 -731.162829868025 -0.000000000189 -731.162829868058 -0.000000000033 -731.162829868 17 7.276191208963e+02 -3.701134032890e+03 1.245857756330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242945. IVT= 129520 IEndB= 129520 NGot= 402653184 MDV= 237894080 LenX= 237894080 LenY= 237857539 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= 18145 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652640 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168123684. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 7.73D-15 1.00D-09 XBig12= 1.29D+02 3.65D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 7.73D-15 1.00D-09 XBig12= 4.66D+01 1.53D+00. 105 vectors produced by pass 2 Test12= 7.73D-15 1.00D-09 XBig12= 7.63D-02 2.94D-02. 105 vectors produced by pass 3 Test12= 7.73D-15 1.00D-09 XBig12= 4.17D-05 6.92D-04. 50 vectors produced by pass 4 Test12= 7.73D-15 1.00D-09 XBig12= 2.96D-09 7.04D-06. 3 vectors produced by pass 5 Test12= 7.73D-15 1.00D-09 XBig12= 2.88D-13 3.96D-08. 1 vectors produced by pass 6 Test12= 7.73D-15 1.00D-09 XBig12= 1.60D-16 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 474 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.622 -1.713 136.821 5.779 -1.983 110.710 209.744 -10.672 197.383 29.322 -8.585 213.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1526.200S 2017-09-16T00:21:32.000+02:00 -18.80602 -18.80250 -18.76179 -18.75981 -10.02845 -10.02729 -9.97036 -9.96191 -9.91358 -9.91225 -9.90117 -9.89719 -9.89644 -9.88618 -9.88584 -1.00974 -1.00320 -0.93371 -0.92605 -0.74461 -0.72603 -0.71638 -0.66296 -0.64571 -0.62756 -0.57526 -0.54514 -0.53009 -0.50829 -0.49967 -0.45261 -0.44527 -0.43570 -0.43170 -0.41934 -0.40737 -0.40065 -0.39300 -0.38831 -0.37294 -0.36514 -0.36417 -0.35932 -0.35278 -0.34036 -0.32701 -0.32432 -0.32196 -0.31201 -0.30360 -0.30100 -0.29925 -0.29309 -0.28948 -0.28839 -0.25984 -0.25484 -0.22850 -0.22677 -0.04667 -0.04343 0.04151 0.05950 0.07906 0.08345 0.08736 0.10224 0.10699 0.11299 0.12288 0.12492 0.13010 0.14064 0.14500 0.14917 0.15564 0.15720 0.16215 0.16808 0.16996 0.17333 0.17614 0.17852 0.19156 0.19358 0.19600 0.19965 0.20636 0.21845 0.22624 0.22750 0.23317 0.23744 0.24722 0.25671 0.26152 0.26826 0.26935 0.27553 0.27636 0.28422 0.28805 0.29391 0.30562 0.30778 0.31314 0.32525 0.33553 0.34718 0.35227 0.37130 0.37482 0.39168 0.39392 0.40558 0.42103 0.43816 0.44839 0.45121 0.47360 0.48235 0.48296 0.50180 0.50830 0.52262 0.53441 0.55384 0.62947 0.66143 0.66544 0.66899 0.69205 0.71978 0.72929 0.78378 0.82122 0.83843 0.84089 0.85291 0.86315 0.89796 0.89890 0.91923 0.94309 0.94953 0.95828 0.96734 0.98499 1.00950 1.02390 1.03835 1.04787 1.05145 1.06040 1.07527 1.08504 1.09000 1.09561 1.10171 1.11127 1.11931 1.12761 1.13631 1.19761 1.21361 1.24173 1.25506 1.29770 1.31451 1.40898 1.43237 1.64433 1.66503 1.73999 1.75098 22.38722 22.39967 22.47271 22.54382 22.54431 22.59413 22.61763 22.63047 22.63091 22.65979 22.66102 41.50477 41.51253 41.53974 41.54755 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 O O O O C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.278600 -0.261318 -0.246913 -0.240481 0.009003 -0.280599 -0.706632 -0.492108 -0.345200 -0.491081 -0.345600 0.265002 0.261869 -0.683248 -0.682887 0.252079 0.219833 0.244311 0.238003 0.239701 0.222829 0.255002 0.218039 0.239523 0.239900 0.221853 0.212517 0.215045 0.219669 0.223386 0.208089 0.208459 0.223643 0.208089 0.208825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O C C C C C C C C C C C -0.278600 -0.261318 -0.246913 -0.240481 0.261082 0.183545 -0.010761 -0.014404 0.089170 -0.011659 0.089113 0.265002 0.261869 -0.043315 -0.042329 0.00000 1.68333498e-01 -2.58849132e-01 -1.47966117e-01 1.52621855e+02 -1.71269669e+00 1.36821045e+02 5.77925086e+00 -1.98254700e+00 1.10710465e+02 -4.2368 -0.0007 -0.0005 -0.0002 1.8807 6.8661 12.6445 18.9623 26.1799 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0248 18.4613 26.0688 31.9085 41.5478 58.6621 80.3464 86.0389 101.5964 125.3563 169.6791 186.3829 211.4907 229.4117 233.0095 236.0466 236.9525 270.0347 325.6558 341.3552 380.7990 429.3052 446.3675 500.4505 546.5717 555.6533 668.3576 693.1457 736.0550 736.6204 778.9757 864.9142 867.6562 868.4737 875.9828 884.0212 912.7758 931.4936 941.3711 983.0566 1052.9544 1054.0836 1063.8907 1096.7529 1099.7136 1105.1221 1110.7592 1118.1162 1131.9505 1142.9054 1160.9319 1218.9356 1219.3131 1223.5226 1282.9126 1284.6370 1288.8382 1292.0669 1299.5646 1332.3777 1358.9832 1362.7372 1376.7235 1392.4979 1393.4626 1394.3039 1439.9775 1440.8958 1454.1787 1468.0623 1473.1504 1473.5310 1479.4991 1479.5323 1479.8491 1485.9662 1486.1338 1640.9010 1643.8156 2973.8539 2974.6651 2986.6251 2987.2449 2993.3897 3004.1315 3004.6135 3013.7912 3030.8109 3032.1064 3044.9462 3051.7338 3051.7537 3076.6581 3077.6840 3078.1907 3078.4902 3081.0209 3092.4551 3106.9489 1.9047 4.6030 4.9208 4.9002 1.8819 2.6746 3.1749 3.6147 3.2185 3.2291 3.5724 3.3109 1.2075 3.9611 1.1042 2.9248 1.0837 3.1176 4.1649 3.2661 3.7190 3.4098 3.0808 3.6184 2.6499 2.8770 6.3336 4.6954 1.1781 1.1817 3.8564 3.9300 1.4126 1.3367 2.7664 2.2581 1.6429 1.7259 2.9036 3.1531 2.3974 2.4188 2.2947 1.8486 1.6405 2.4731 2.7882 2.4303 2.4516 2.8564 1.6976 1.3377 1.3268 1.1670 1.2105 1.1542 1.2469 1.3957 1.3950 1.2776 1.6497 1.7294 1.6926 1.2218 1.2183 1.2148 1.0864 1.0854 1.0779 1.0629 1.0549 1.0543 1.0451 1.0422 1.0418 1.0772 1.0785 9.8730 9.8534 1.0360 1.0360 1.0620 1.0615 1.0364 1.0611 1.0608 1.0579 1.0975 1.0971 1.0863 1.1002 1.1004 1.0989 1.0990 1.1020 1.1021 1.1049 1.1000 1.1002 0.0002 0.0009 0.0020 0.0029 0.0019 0.0054 0.0121 0.0158 0.0196 0.0299 0.0606 0.0678 0.0318 0.1228 0.0353 0.0960 0.0358 0.1339 0.2602 0.2242 0.3177 0.3703 0.3617 0.5339 0.4664 0.5234 1.6669 1.3292 0.3760 0.3778 1.3787 1.7322 0.6266 0.5940 1.2507 1.0397 0.8065 0.8823 1.5160 1.7953 1.5660 1.5834 1.5303 1.3101 1.1689 1.7796 2.0268 1.7901 1.8508 2.1983 1.3481 1.1711 1.1622 1.0293 1.1738 1.1222 1.2203 1.3728 1.3881 1.3362 1.7951 1.8922 1.8901 1.3959 1.3938 1.3915 1.3272 1.3277 1.3430 1.3496 1.3488 1.3487 1.3478 1.3442 1.3443 1.4014 1.4034 15.6626 15.6871 5.3985 5.4011 5.5815 5.5808 5.4716 5.6421 5.6424 5.6614 5.9400 5.9428 5.9343 6.0368 6.0381 6.1286 6.1332 6.1522 6.1537 6.1798 6.1981 6.2572 0.0057 0.2449 1.6479 0.9101 0.6281 0.7013 0.6794 1.3497 0.9189 3.5290 2.7152 8.0311 1.4418 8.0208 0.1706 3.1695 0.1915 6.1341 1.6218 1.3249 2.6305 22.8542 1.0609 2.4886 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