Gaussian 09 GINC-KIMIK2019 CBGUSER 000222646 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.0493999999998 0 1 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30704.inp" -scrdir="/scratch/" chk=000222646.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222646 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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 R35 1 2 3 3 4 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 18 18 19 19 16 20 8 13 12 15 9 13 9 11 25 9 10 21 22 23 24 14 26 27 13 28 29 30 31 32 16 17 18 19 33 20 34 20 35 1.7107 1.7222 1.4591 1.3773 1.4365 1.3853 1.2175 1.2049 1.3908 1.486 1.0127 1.5451 1.5145 1.1165 1.095 1.1001 1.1024 1.5257 1.1135 1.1189 1.5212 1.1158 1.1072 1.0953 1.098 1.0976 1.4128 1.3986 1.393 1.3976 1.0936 1.3997 1.0921 1.3972 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 12 9 9 11 3 3 3 9 9 10 5 5 7 8 8 8 22 22 23 7 7 7 14 14 26 4 4 4 13 13 28 3 3 6 11 11 11 30 30 31 4 4 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 11 25 25 9 10 21 10 21 21 7 8 8 22 23 24 23 24 24 14 26 27 26 27 27 13 28 29 28 29 29 6 12 12 30 31 32 31 32 32 16 17 17 15 18 18 19 33 33 20 34 34 20 35 35 18 19 19 117.8608 118.7555 120.7652 121.837 116.3163 105.3308 104.0972 108.896 113.7398 110.7035 113.4258 122.3416 122.4289 115.1288 112.3913 111.8205 110.3681 108.4176 107.5344 106.0163 111.4892 108.1404 108.8781 110.8017 110.3741 107.0165 111.3539 101.2625 112.2693 111.5538 110.3069 109.8113 122.7395 107.176 130.0761 112.5033 111.5763 110.721 107.5451 107.2634 106.9603 112.8362 126.2903 120.8537 119.6405 120.1904 120.1687 119.0929 121.0738 119.7889 118.2482 120.7197 121.0317 119.4895 120.0519 120.4572 118.7228 119.1334 122.1435 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 8 8 15 15 15 12 12 11 11 25 25 9 9 9 25 25 25 3 3 10 10 21 21 3 3 3 9 9 9 21 21 21 7 7 7 26 26 26 27 27 27 4 4 28 28 29 29 4 4 17 17 4 4 16 16 1 1 15 15 15 15 33 33 16 16 34 34 17 17 35 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 8 8 8 13 13 12 12 12 15 15 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 9 10 21 6 12 13 28 29 16 17 5 8 5 8 14 26 27 14 26 27 5 7 5 7 5 7 22 23 24 22 23 24 22 23 24 30 31 32 30 31 32 30 31 32 3 6 3 6 3 6 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 2 19 2 19 2 18 2 18 -86.0507 153.9992 32.7195 -9.4708 169.5732 83.5072 -157.8037 -40.7401 160.4777 -21.142 -5.9387 177.6311 -173.6078 9.9619 -110.7775 127.1756 11.2315 57.545 -64.502 179.5539 8.2122 -175.361 121.5698 -62.0034 -109.3424 67.0844 -171.3508 66.4387 -51.3153 74.5545 -47.656 -165.41 -53.1404 -175.3509 66.8951 -60.7058 60.2727 179.2838 59.7918 -179.2297 -60.2187 178.1533 -60.8682 58.1428 117.6679 -63.383 5.3406 -175.7103 -116.9844 61.9646 -1.2228 178.5722 -179.7021 0.0929 -178.6975 -1.1256 -0.4364 177.1356 -179.7733 0.0143 0.4329 -179.7796 0.2442 179.808 -177.3596 2.2043 179.5468 -0.6343 -0.24 179.5788 -179.8854 0.2965 0.5526 -179.2655 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 210 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= 12561 NPrTT= 62591 LenC2= 9837 LenP2D= 30451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.40D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00208 0.00405 0.00423 0.00501 0.00904 0.00980 0.01666 0.01802 0.01980 0.01997 0.02061 0.02107 0.02111 0.02119 0.02130 0.02138 0.02151 0.03069 0.03500 0.04156 0.04905 0.05312 0.05351 0.05522 0.05679 0.05779 0.05803 0.06000 0.06467 0.07482 0.08541 0.09235 0.09479 0.12145 0.12726 0.15295 0.15649 0.15968 0.15987 0.16001 0.16002 0.16013 0.16032 0.16051 0.16073 0.16372 0.18218 0.19482 0.21728 0.21817 0.22102 0.22509 0.24282 0.24569 0.24672 0.24996 0.25022 0.25374 0.25813 0.26009 0.27627 0.29368 0.29751 0.30347 0.31151 0.31760 0.31895 0.32024 0.32205 0.32291 0.33089 0.33445 0.33650 0.33893 0.33928 0.33994 0.34010 0.34218 0.34282 0.34491 0.34578 0.34636 0.36146 0.38302 0.40327 0.41804 0.42392 0.45269 0.45522 0.45922 0.46169 0.47025 0.48172 0.49397 0.59658 0.83803 0.92003 1.04236 RFO step: Lambda=-6.73491237D-07. 1 2 3 0.00210229 0.00000324 0.00000000 0.00000275 0.00000229 0.00000229 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 R35 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 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 3.42678 3.44824 2.79857 2.64820 2.74392 2.65096 2.39494 2.35099 2.60247 2.79054 1.93215 2.94327 2.89749 2.09320 2.08685 2.08402 2.08426 2.91424 2.09127 2.08380 2.89369 2.08422 2.09131 2.09006 2.08584 2.08820 2.68161 2.67781 2.65654 2.66965 2.06977 2.66250 2.06485 2.65538 2.06558 2.01684 2.05754 2.14562 2.07680 2.06020 1.88600 1.84924 1.89718 1.96438 1.90968 1.95420 2.16012 2.13524 1.98759 1.93232 1.92430 1.92140 1.89481 1.89437 1.89585 1.96644 1.89942 1.85383 1.92823 1.93140 1.88115 1.97460 1.83314 1.95519 1.90664 1.89711 1.89457 2.16776 1.88819 2.22724 1.94875 1.93238 1.91973 1.89146 1.88059 1.88912 2.02881 2.18079 2.07357 2.08755 2.07394 2.12168 2.09988 2.12760 2.05493 2.06418 2.10095 2.11805 2.08252 2.09139 2.10924 2.07165 2.08700 2.12452 -1.12197 3.05204 0.94894 -0.21641 2.92889 1.30343 -2.90165 -0.84838 3.00362 -0.13120 -0.01534 3.10345 3.08930 -0.07510 -1.96359 2.17477 0.15370 1.21463 -0.93020 -2.95126 -0.31878 2.84525 1.71704 -1.40211 -2.38171 0.78232 -3.12398 1.06210 -1.02931 1.10157 -0.99554 -3.08694 -1.05835 3.12773 1.03632 -1.05397 1.05521 -3.14088 1.07466 -3.09935 -1.01225 -3.12651 -1.01733 1.06977 -2.96758 0.17789 1.28043 -1.85729 -0.78405 2.36142 0.00471 -3.13245 3.13996 0.00281 3.13017 -0.05477 -0.00448 3.09376 -3.13516 0.00279 0.00203 3.13998 0.00131 3.13261 -3.09871 0.03260 3.14098 -0.00537 0.00307 3.13990 3.14053 0.00374 0.00933 -3.12746 -0.00003 -0.00004 0.00006 0.00022 0.00006 0.00022 -0.00002 -0.00004 -0.00007 -0.00003 -0.00002 0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00002 0.00000 0.00006 0.00003 -0.00008 -0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00000 0.00002 0.00000 -0.00005 0.00000 0.00000 0.00001 -0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00007 -0.00002 -0.00002 -0.00006 0.00002 0.00003 -0.00001 -0.00013 0.00013 -0.00004 -0.00004 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00010 -0.00001 -0.00006 -0.00017 0.00005 0.00008 -0.00009 -0.00009 0.00018 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00002 0.00004 0.00004 -0.00004 0.00000 -0.00005 0.00004 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 0.00000 0.00003 0.00007 0.00012 -0.00003 0.00003 0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00002 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00007 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00026 0.00019 -0.00015 -0.00046 0.00002 -0.00028 0.00007 0.00008 0.00004 -0.00007 0.00006 0.00005 0.00003 0.00005 0.00005 0.00024 -0.00014 -0.00004 -0.00001 -0.00017 0.00033 -0.00001 -0.00001 0.00000 0.00009 0.00014 0.00009 -0.00005 -0.00002 0.00011 -0.00004 0.00000 -0.00003 0.00018 0.00028 -0.00016 0.00019 0.00005 -0.00006 0.00019 0.00047 0.00025 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1.93217 2.94317 2.89725 2.09325 2.08677 2.08407 2.08430 2.91412 2.09134 2.08382 2.89357 2.08419 2.09160 2.09011 2.08584 2.08817 2.68181 2.67794 2.65647 2.66953 2.06980 2.66256 2.06486 2.65539 2.06557 2.01724 2.05855 2.14583 2.07682 2.05988 1.88587 1.84922 1.89701 1.96491 1.90954 1.95412 2.16018 2.13571 1.98706 1.93235 1.92446 1.92134 1.89463 1.89461 1.89567 1.96633 1.89951 1.85382 1.92818 1.93168 1.88095 1.97438 1.83327 1.95529 1.90756 1.89695 1.89381 2.16817 1.88912 2.22589 1.94868 1.93249 1.91990 1.89130 1.88051 1.88915 2.02903 2.18085 2.07329 2.08734 2.07412 2.12172 2.10016 2.12736 2.05488 2.06429 2.10102 2.11787 2.08244 2.09155 2.10915 2.07168 2.08703 2.12446 -1.12399 3.04948 0.94658 -0.21525 2.92973 1.30225 -2.90175 -0.84926 3.00324 -0.13182 -0.01434 3.10464 3.08742 -0.07678 -1.96894 2.16949 0.14862 1.21212 -0.93264 -2.95351 -0.31569 2.84815 1.72032 -1.39902 -2.37826 0.78559 -3.12564 1.06055 -1.03070 1.09980 -0.99720 -3.08844 -1.06028 3.12591 1.03467 -1.05334 1.05566 -3.14022 1.07529 -3.09890 -1.01159 -3.12598 -1.01698 1.07033 -2.96489 0.18024 1.28250 -1.85556 -0.78150 2.36362 0.00472 -3.13241 3.14020 0.00307 3.13019 -0.05488 -0.00472 3.09341 -3.13522 0.00290 0.00193 3.14006 0.00134 3.13248 -3.09855 0.03259 3.14079 -0.00548 0.00270 3.13962 3.14076 0.00388 0.00973 -3.12715 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000225 0.000047 0.008692 0.002102 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.982672e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 4 5 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 14 14 14 15 15 16 17 17 18 18 19 19 16 20 8 13 12 15 9 13 9 11 25 9 10 21 22 23 24 14 26 27 13 28 29 30 31 32 16 17 18 19 33 20 34 20 35 1.8134 1.8247 1.4809 1.4014 1.452 1.4028 1.2673 1.2441 1.3772 1.4767 1.0224 1.5575 1.5333 1.1077 1.1043 1.1028 1.1029 1.5422 1.1067 1.1027 1.5313 1.1029 1.1067 1.106 1.1038 1.105 1.419 1.417 1.4058 1.4127 1.0953 1.4089 1.0927 1.4052 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 12 9 9 11 3 3 3 9 9 10 5 5 7 8 8 8 22 22 23 7 7 7 14 14 26 4 4 4 13 13 28 3 3 6 11 11 11 30 30 31 4 4 16 1 1 15 15 15 19 16 16 20 17 17 20 2 2 18 3 4 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 13 15 11 25 25 9 10 21 10 21 21 7 8 8 22 23 24 23 24 24 14 26 27 26 27 27 13 28 29 28 29 29 6 12 12 30 31 32 31 32 32 16 17 17 15 18 18 19 33 33 20 34 34 20 35 35 18 19 19 115.5565 117.8885 122.935 118.9918 118.0406 108.0601 105.9539 108.7006 112.5505 109.4164 111.9677 123.766 122.34 113.8806 110.7135 110.2542 110.0883 108.5647 108.5393 108.6243 112.6688 108.8288 106.2166 110.4796 110.6611 107.782 113.136 105.0313 112.024 109.2424 108.6965 108.5508 124.2033 108.1851 127.6112 111.6552 110.7174 109.9922 108.3729 107.7499 108.2385 116.2422 124.9498 118.8068 119.6079 118.8281 121.5635 120.3143 121.9023 117.7388 118.2687 120.3756 121.3554 119.3194 119.8275 120.8504 118.697 119.5762 121.7262 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 8 8 15 15 15 12 12 11 11 25 25 9 9 9 25 25 25 3 3 10 10 21 21 3 3 3 9 9 9 21 21 21 7 7 7 26 26 26 27 27 27 4 4 28 28 29 29 4 4 17 17 4 4 16 16 1 1 15 15 15 15 33 33 16 16 34 34 17 17 35 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 8 8 8 13 13 12 12 12 15 15 9 9 9 9 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 9 10 21 6 12 13 28 29 16 17 5 8 5 8 14 26 27 14 26 27 5 7 5 7 5 7 22 23 24 22 23 24 22 23 24 30 31 32 30 31 32 30 31 32 3 6 3 6 3 6 1 18 1 18 19 33 19 33 20 34 20 34 20 35 20 35 2 19 2 19 2 18 2 -64.2841 174.8689 54.3701 -12.3993 167.8132 74.6808 -166.2526 -48.6088 172.0946 -7.5171 -0.8788 177.8147 177.0037 -4.3028 -112.5055 124.6049 8.8065 69.593 -53.2966 -169.095 -18.2646 163.0209 98.3794 -80.3352 -136.4619 44.8236 -178.9909 60.8539 -58.975 63.1153 -57.04 -176.8689 -60.6389 179.2058 59.3769 -60.3882 60.4589 -179.959 61.5732 -177.5796 -57.9975 -179.1358 -58.2887 61.2934 -170.0297 10.1922 73.3634 -106.4147 -44.9226 135.2992 0.2699 -179.476 179.9067 0.1609 179.3457 -3.1383 -0.2569 177.2592 -179.6312 0.16 0.1165 179.9077 0.0748 179.4855 -177.5428 1.868 179.965 -0.3077 0.1759 179.9032 179.9393 0.2144 0.5347 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.0493999999998 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379554 0.000000 5.957469 8.558213 0.000000 2.804508 5.864922 3.341226 0.000000 8.019436 9.686879 2.617154 5.233258 0.000000 5.669458 6.804222 2.267967 3.080089 3.393363 0.000000 9.543266 11.119568 3.668144 6.815988 2.286500 4.417453 0.000000 7.260114 9.467466 1.459059 4.674055 2.426350 2.731372 2.479258 0.000000 8.227965 10.029429 2.389218 5.482179 1.217470 3.335302 1.390765 1.545125 0.000000 7.792483 10.610897 2.344975 5.467066 3.514643 4.078342 3.066895 1.514473 2.562259 0.000000 10.670934 11.969647 4.887061 7.889215 2.815661 5.507416 1.485986 3.877623 2.501331 4.447175 0.000000 4.176914 6.774538 2.334166 1.436523 3.866044 2.475021 5.626251 3.708842 4.253056 4.639644 6.597416 0.000000 5.193288 7.224601 1.377297 2.443146 3.058236 1.204889 4.412824 2.429821 3.124017 3.600557 5.523019 1.521176 0.000000 11.624424 13.333374 5.740837 8.891426 3.831306 6.762663 2.489405 4.736649 3.499224 4.869381 1.525743 7.574604 6.603833 0.000000 2.704247 4.487641 4.367208 1.385345 5.973565 3.362249 7.554403 5.555155 6.273934 6.525342 8.567888 2.428483 3.186230 9.712370 0.000000 1.710680 3.978127 5.576909 2.331170 7.345039 4.691898 8.901270 6.793428 7.617522 7.624653 9.953658 3.641642 4.501141 11.068238 1.412797 0.000000 4.009936 3.993860 4.639267 2.483696 5.759819 3.024610 7.297245 5.609698 6.114446 6.810431 8.193326 2.939893 3.283026 9.473487 1.398580 2.445138 0.000000 2.695061 2.691095 6.752827 3.630372 8.350842 5.528722 9.880648 7.879268 8.645928 8.805568 10.886694 4.833580 5.567594 12.090133 2.431936 1.392955 2.830085 0.000000 4.513221 2.694655 5.999739 3.723449 6.993685 4.202053 8.463020 6.883907 7.354014 8.111462 9.302636 4.323260 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5.276457 6.016633 2.801081 2.565280 3.116873 8.929138 8.132583 0.000000 10.754672 9.063494 5.746757 8.345974 3.720240 6.414311 2.791791 4.636287 3.485313 4.621368 2.191095 7.518386 6.419996 1.103779 8.039188 9.204299 6.867170 9.368743 7.064616 8.370013 5.154446 4.119596 4.477881 5.692802 3.285901 3.108189 2.529996 8.295647 7.215548 1.791978 0.000000 11.143072 8.884851 6.896138 9.046296 4.631966 7.012493 3.458399 5.775415 4.452702 6.070412 2.182788 8.448007 7.292425 1.105025 8.558007 9.551835 7.360421 9.524022 7.302897 8.455710 6.078354 5.546831 6.081993 7.133941 3.897896 2.516933 2.538749 9.315009 8.260036 1.785928 1.789659 0.000000 5.001707 4.951931 3.228230 2.808683 2.344488 2.998354 4.433636 3.914869 3.315314 5.044172 4.875350 2.631108 2.629430 6.079071 2.201828 3.449775 1.095277 3.932106 2.153083 3.410149 4.530814 5.794792 4.861643 5.667658 5.239896 5.383534 4.142270 3.724544 2.342646 6.877935 5.946162 6.614368 0.000000 2.905408 2.930725 7.708719 4.569431 7.173049 6.328279 8.809848 8.553309 8.012670 9.879346 8.886427 5.861351 6.507618 10.241137 3.453424 2.173385 3.930704 1.092669 3.450875 2.186587 8.787473 10.632638 9.827215 10.340393 9.530354 8.916355 8.054400 6.579976 6.028619 11.086878 10.379823 10.445792 5.024711 0.000000 5.720359 2.938818 5.597890 4.667399 3.753537 5.016855 5.581030 5.972476 4.887244 7.054767 5.343505 4.969313 4.997831 6.410640 3.442835 3.907001 2.174090 3.448378 1.093059 2.178190 6.548802 7.603473 6.773684 7.850122 6.531524 5.695700 4.312534 6.054178 4.628742 7.404415 6.372571 6.542489 2.466469 4.355416 0.000000 0.3598282 0.1466511 0.1103043 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= 225 225 225 225 225 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 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= 12561 NPrTT= 62591 LenC2= 10462 LenP2D= 32342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1778.44345690591 -1778.35736828414 0.086088621770 -1778.71226400870 -0.354895724559 -1778.60395118072 0.108312827980 -1778.84604922585 -0.242098045129 -1778.87759081140 -0.031541585546 -1778.87826210135 -0.000671289959 -1778.87866655243 -0.000404451079 -1778.87870491725 -0.000038364821 -1778.87871068352 -0.000005766264 -1778.87864778218 0.000062901334 -1778.87864790414 -0.000000121958 -1778.87864799767 -0.000000093523 -1778.87864827196 -0.000000274298 -1778.87864830236 -0.000000030397 -1778.87864830381 -0.000000001449 -1778.87864830389 -0.000000000076 -1778.87864830391 -0.000000000020 -1778.87864830391 -0.000000000005 -1778.87864830 19 1.773453976838e+03 -7.669447725646e+03 2.379407217246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.81850081e+00 -2.69127940e-01 2.65150269e-02 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 17 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001842892 0.047914868 0.004652661 0.039603643 -0.025213194 0.010917958 -0.002113886 0.015465648 -0.002140784 0.003083518 0.002353990 0.003355509 0.036032838 -0.003834970 -0.056745891 0.014603864 -0.060660865 0.031703524 0.002868807 -0.001138844 -0.014074229 0.001011744 -0.001275050 0.004594188 -0.035883952 -0.008577788 0.051437310 -0.006525863 0.009973742 0.005996827 0.007698267 -0.007312949 0.001568342 -0.005910965 0.013691661 -0.008625741 -0.013995976 0.051611647 -0.035113137 -0.003834605 0.002240982 -0.005626635 0.003338350 0.009244471 0.003620218 0.001256932 -0.036617283 -0.001548209 -0.007007360 -0.004908747 -0.005295523 0.004568416 0.001306749 0.001541375 0.000200080 -0.007335227 -0.001681153 -0.021847620 0.012754719 -0.005772863 -0.003504912 0.002729173 -0.004592432 -0.005553418 -0.002711862 0.002755208 -0.000633884 -0.001050532 -0.003471841 0.001267001 -0.001912217 0.002219642 -0.001281285 0.002156622 0.008240660 -0.000107251 0.003040624 -0.001872538 -0.003727606 0.003550648 0.010690931 -0.004321560 -0.014279414 -0.000181154 0.000145765 -0.001275056 0.000476190 -0.004335170 -0.000183426 0.006054653 0.002702802 0.003805246 -0.000918000 -0.001942343 -0.003894517 -0.003366126 0.000998254 0.001195901 0.001137101 0.000704798 0.000340766 -0.000027096 0.000599683 -0.001195515 0.000091055 0.060660865 0.015829538 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1778.90594006440 -1778.90618062836 -0.000240563955 -1778.90617184168 0.000008786675 -1778.90618179658 -0.000009954900 -1778.90614420267 0.000037593909 -1778.90614429941 -0.000000096733 -1778.90614435079 -0.000000051382 -1778.90614463837 -0.000000287585 -1778.90614468868 -0.000000050306 -1778.90614468935 -0.000000000666 -1778.90614468950 -0.000000000158 -1778.90614468952 -0.000000000011 -1778.90614469 12 1.772328909608e+03 -7.752019298075e+03 2.421456293587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.698976 -100.698582 -18.823028 -18.807743 -18.780360 -18.754476 -14.049585 -10.045758 -10.022157 -9.994002 -9.981820 -9.980256 -9.967917 -9.964542 -9.950254 -9.925465 -9.919585 -9.918838 -9.916061 -9.906222 -9.177828 -9.177581 -7.003963 -7.003403 -6.989843 -6.989523 -6.989313 -6.989143 -1.030536 -0.988500 -0.967499 -0.949733 -0.865946 -0.817596 -0.783739 -0.749206 -0.745439 -0.707396 -0.695365 -0.681224 -0.651945 -0.618296 -0.593362 -0.566895 -0.557455 -0.545058 -0.528266 -0.494807 -0.486215 -0.473586 -0.458382 -0.448070 -0.433148 -0.430233 -0.422212 -0.411791 -0.402362 -0.401525 -0.389337 -0.384462 -0.378410 -0.373990 -0.369893 -0.367382 -0.353023 -0.350249 -0.343846 -0.337849 -0.333469 -0.324277 -0.322398 -0.317143 -0.297326 -0.291897 -0.277087 -0.266292 -0.263453 -0.259311 -0.246233 -0.236963 -0.226559 -0.226251 -0.197400 -0.065988 -0.048898 -0.044485 -0.036354 -0.028456 0.006162 0.023095 0.035211 0.059030 0.080114 0.090261 0.092423 0.094370 0.099217 0.102391 0.114155 0.125616 0.131900 0.136068 0.144586 0.148875 0.151940 0.154884 0.155747 0.160518 0.163125 0.168660 0.173387 0.184413 0.193000 0.197590 0.202238 0.214039 0.227138 0.238420 0.244480 0.250617 0.258378 0.261581 0.267890 0.276505 0.283029 0.291149 0.292947 0.297268 0.302254 0.313145 0.318107 0.336318 0.342735 0.348733 0.351061 0.357520 0.362990 0.368159 0.371828 0.380952 0.396223 0.402363 0.407118 0.411146 0.413792 0.419730 0.432064 0.444751 0.455128 0.461153 0.466137 0.480911 0.493881 0.495976 0.508083 0.513257 0.522759 0.533787 0.552973 0.586572 0.594002 0.607245 0.611321 0.634684 0.651021 0.658415 0.674314 0.675783 0.684989 0.705974 0.709226 0.738593 0.741469 0.765525 0.779565 0.801028 0.812232 0.827341 0.850778 0.861682 0.865137 0.881363 0.891923 0.894620 0.904475 0.908930 0.920612 0.939396 0.954156 0.964903 0.986736 0.995795 1.006203 1.028915 1.040325 1.057623 1.062290 1.066744 1.076628 1.088117 1.105830 1.118593 1.120788 1.124199 1.145072 1.169843 1.205574 1.232828 1.261362 1.312887 1.337205 1.355352 1.426596 1.488734 1.689516 1.726287 1.758082 1.809272 5.875736 5.886675 5.906091 5.912489 5.918620 5.923230 8.777562 8.864903 22.246260 22.375351 22.415264 22.501882 22.503865 22.542590 22.559033 22.576849 22.604443 22.613856 22.635498 22.682345 22.773571 31.463145 41.517813 41.526332 41.551616 41.555692 217.671442 217.775579 137.016902 137.016908 29.115168 29.115835 29.116514 29.117361 22.045754 15.956208 15.957468 15.958764 15.956758 15.956231 15.955431 15.956568 15.959355 15.954181 15.954803 15.955824 15.954115 15.957349 21.398346 21.398106 20.478823 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-1.46589 -2.26196 -0.01830 -0.66986 -2.81153 -0.35206 -2.03243 0.04806 0.03301 -0.06425 -0.60517 0.00012 0.00105 -0.10296 -0.01324 -0.00650 -0.04879 -0.23006 0.12659 -0.08235 0.01205 0.01013 0.00301 -0.13801 0.00252 -0.01453 -0.10752 0.00228 -0.00295 -0.02766 0.02229 -0.09171 -0.00201 0.00027 0.02326 0.03343 -0.05004 -0.04621 0.02724 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97472 1.01005 1.09151 0.92405 1.79803 1.79780 1.79154 0.22767 0.22777 0.22842 0.86367 0.85957 0.77816 0.85951 0.86737 0.75748 0.74383 1.22403 0.97454 1.01046 1.08740 0.92864 1.79897 1.78931 1.79928 0.22771 0.22857 0.22787 0.87409 0.74999 0.87614 0.89570 0.71782 0.90884 1.13241 0.85924 0.95068 0.90720 1.00302 1.18137 1.23123 0.17785 0.40019 0.41705 1.13233 0.85934 0.94677 0.89991 1.09417 1.11505 1.22405 0.27548 0.28842 0.39592 1.13250 0.85921 0.96947 0.86525 1.04979 1.28204 1.05156 0.28138 0.45317 0.33233 1.13255 0.85910 0.97955 0.86042 1.29183 1.04340 1.03635 0.42836 0.26834 0.30272 1.15917 0.83116 0.82557 0.70830 1.03955 0.97894 1.08932 0.25597 0.12887 0.34838 1.17444 0.81401 0.74365 0.58994 0.75897 0.83288 0.95673 0.03879 0.08477 0.11598 1.17455 0.81411 0.79099 0.23715 0.81525 0.87471 0.78734 0.05217 0.08112 0.11108 1.17421 0.81429 0.72614 0.69873 0.88811 0.90817 0.92447 0.16908 0.18684 0.20577 1.17431 0.81433 0.73332 0.62123 0.94866 0.78126 0.90524 0.14076 0.07584 0.14092 1.17433 0.81412 0.74382 0.67001 0.74565 0.91380 0.96014 0.06414 0.16382 0.18865 1.17466 0.81391 0.81218 0.23678 0.85108 0.81360 0.76758 0.05215 0.08390 0.12413 1.17426 0.81439 0.72718 0.67473 0.88332 0.92750 0.89566 0.15270 0.22827 0.17163 1.17441 0.81399 0.77393 0.25293 0.88986 0.79572 0.85990 -0.19239 0.05788 0.05999 1.17443 0.81393 0.73814 0.72951 0.87537 0.87202 0.80640 0.05297 0.12110 0.11220 1.17432 0.81408 0.75215 0.52917 0.93299 0.86064 0.84207 0.17758 0.10421 0.11632 1.17435 0.81407 0.75208 0.51238 0.92577 0.85479 0.84590 0.17941 0.06186 0.08672 1.17437 0.81408 0.75233 0.53844 0.87987 0.87112 0.86652 0.02135 0.14075 0.19448 1.17447 0.81402 0.74728 0.65118 0.89498 0.78335 0.86281 0.01565 0.05959 0.10360 0.51080 0.24209 0.50820 0.28273 0.50653 0.24288 0.50744 0.24896 0.49665 0.19992 0.51369 0.26142 0.50748 0.23352 0.50745 0.21889 0.50544 0.24045 0.51041 0.28527 0.50901 0.25702 0.50835 0.26562 0.50607 0.18841 0.50727 0.21359 0.51066 0.22747 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 Cl Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.025174 -0.063182 -0.260246 -0.231440 -0.276697 -0.202618 -0.365241 -0.110159 0.261532 -0.695804 -0.335864 -0.438465 0.270039 -0.649639 0.513804 -0.296077 -0.303536 -0.207337 -0.253309 -0.106926 0.247115 0.209071 0.250597 0.243601 0.303429 0.224892 0.258998 0.273666 0.254115 0.204320 0.233979 0.226025 0.305523 0.279137 0.261870 0.00000 -3.31574622e+00 1.86604203e-01 -4.40403225e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.4278 0.4743 -1.1194 8.5150 -112.5726 -124.0391 -139.5726 3.8259 -3.9638 -0.6893 12.8222 1.3557 -14.1779 3.8259 -3.9638 -0.6893 -327.2528 -11.0910 -74.6209 -100.3915 -24.9410 -3.6774 -72.9807 -14.1372 -18.2220 -21.1056 -7940.2834 -2459.6847 -1294.8422 186.0067 -498.4821 243.3101 -527.0859 -505.2774 -569.9184 -1824.3253 -1652.7380 -615.0870 -243.0952 -151.3475 49.3833 0 -1778.9061447 7.308E-9 8.443E-5 9.5329585,1.007929,-10.5408875,2.8444474,-2.9469575,-0.5125129 C01 [X(C13H15Cl2N1O4)] -3.3157462 0.1866042 -0.4404032 @ -0.000001951 -0.000029382 -0.000021929 -0.000016574 0.000025605 0.000027717 -0.000125113 0.000140836 -0.000125185 0.000009409 0.000213518 0.000217276 -0.000033666 0.000063794 -0.000024562 -0.000112479 0.000016701 -0.000055827 0.000073267 -0.000012269 -0.000052504 0.000015665 0.000004776 0.000009745 -0.000104761 -0.000169662 0.000123302 0.000034823 0.000064532 -0.000051531 -0.000043918 0.000023224 -0.000020001 -0.000022876 0.000064812 -0.000357854 0.000246192 -0.000124150 0.000292182 -0.000000978 0.000034548 0.000059024 0.000096901 -0.000293698 -0.000190616 -0.000060479 0.000099508 0.000015360 -0.000033185 0.000086512 0.000029103 -0.000005130 -0.000052297 -0.000008560 0.000047368 -0.000027123 0.000034255 0.000027955 0.000003243 0.000020976 0.000001221 0.000009203 -0.000012270 0.000004786 -0.000009022 0.000027889 0.000018706 -0.000023347 0.000012914 -0.000022157 -0.000017935 -0.000014673 -0.000018025 0.000021651 -0.000061895 0.000041405 -0.000029134 0.000003690 -0.000002145 0.000012216 -0.000014913 -0.000070058 -0.000023605 0.000106200 0.000048123 -0.000075991 0.000071434 0.000004868 -0.000015134 -0.000011416 -0.000005586 -0.000009874 -0.000009355 0.000007692 -0.000002429 0.000006119 0.000006300 -0.000006815 -0.000017467 0.000005495 0.000018426 0.000004741 -0.000011095 0.000018763 -0.000011369 305.0493999999998 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000222646 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H15Cl2NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.0493999999998 0 1 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20205.inp" -scrdir="/scratch/" chk=000222646-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 000222646 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 35 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 2 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 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| 0.000302 0.000092 0.104740 0.028961 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.098700e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1779.3278780382 246 564 246 83 83 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 0 305.0493999999998 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.554885 0.000000 6.593208 8.125100 0.000000 2.952473 6.039826 3.674830 0.000000 7.146437 6.598502 2.743424 4.645723 0.000000 5.268177 7.031844 2.339158 2.889554 3.241784 0.000000 8.683312 8.207269 3.685900 6.245313 2.333003 3.845044 0.000000 7.702141 8.633149 1.480939 4.892421 2.478680 2.768353 2.461528 0.000000 7.705524 7.629098 2.459504 5.097093 1.267347 3.019344 1.377170 1.557509 0.000000 8.979971 9.847332 2.406743 6.073319 3.400837 4.247706 3.209153 1.533285 2.570692 0.000000 9.224163 7.833624 4.951955 7.045073 2.890454 4.846676 1.476692 3.871837 2.507700 4.549952 0.000000 4.387987 6.909458 2.376559 1.452019 3.892571 2.493566 5.469221 3.747289 4.208346 4.760705 6.456365 0.000000 5.305275 7.214126 1.401365 2.490063 3.006113 1.244093 4.108929 2.438771 2.960199 3.710669 5.210148 1.531275 0.000000 10.662293 8.946756 5.956746 8.387330 3.918189 6.242281 2.512806 4.763613 3.545607 4.993911 1.542152 7.673465 6.461525 0.000000 2.800846 4.640758 4.309946 1.402827 4.402641 3.319783 6.169368 5.324578 5.106927 6.579924 6.689861 2.445781 3.152928 8.045086 0.000000 1.813376 4.094663 5.697933 2.396257 5.675621 4.449303 7.363421 6.682849 6.401220 7.979514 7.747585 3.720779 4.472015 9.139253 1.419048 0.000000 4.114526 4.114700 4.086958 2.500686 3.362834 3.387006 5.312264 4.862128 4.290060 6.068982 5.643085 2.900760 3.202878 6.917714 1.417034 2.441222 0.000000 2.779015 2.789936 6.668172 3.705898 6.098079 5.386881 7.795856 7.503592 6.954826 8.810220 7.921455 4.905584 5.508649 9.268323 2.465425 1.405780 2.838046 0.000000 4.627333 2.799154 5.346724 3.771008 4.012321 4.541342 5.879871 5.927554 5.061537 7.113454 5.859434 4.310435 4.530522 7.066896 2.454508 2.813980 1.412716 2.458002 0.000000 4.085787 1.824731 6.496031 4.215709 5.372895 5.402492 7.117467 7.155427 6.355846 8.407236 7.046240 5.115993 5.507694 8.295943 2.816035 2.416075 2.431950 1.408935 1.405166 0.000000 7.790289 9.041486 2.114716 5.127588 3.261733 2.592088 2.641499 1.107675 2.190846 2.201948 4.087486 4.124234 2.666536 5.071885 5.646209 6.919326 5.350280 7.786248 6.422472 7.547901 0.000000 9.866184 10.420901 3.386560 7.009353 3.852843 4.911685 3.001529 2.183630 2.854574 1.104312 4.253366 5.758323 4.582863 4.446574 7.431833 8.810400 6.829183 9.565457 7.765808 9.078695 2.559106 0.000000 9.074061 9.637606 2.656154 6.148742 3.259016 4.733429 3.608447 2.176674 2.798594 1.102814 4.756358 4.803880 4.006303 5.064090 6.558735 7.975260 5.929783 8.741273 6.911425 8.251599 3.110843 1.791974 0.000000 9.144270 10.568835 2.637915 6.230913 4.327776 4.560614 4.182376 2.174659 3.523451 1.102943 5.580020 4.859804 3.940381 6.046112 6.946287 8.333914 6.633916 9.292715 7.794525 9.031660 2.540993 1.791794 1.791532 0.000000 9.200254 9.091453 3.956512 6.737429 3.230060 4.105821 1.022449 2.560127 2.075320 3.141807 2.155357 5.909278 4.450309 2.907738 6.816499 8.010781 6.099904 8.533426 6.757194 7.952529 2.390495 2.711444 3.792790 3.976180 0.000000 9.313628 7.905057 5.555724 7.353475 3.680090 5.013761 2.111902 4.481224 3.236978 5.314173 1.106651 6.917781 5.614373 2.190231 6.962552 7.899032 6.009133 8.019922 6.149108 7.197192 4.450444 4.985838 5.667610 6.271245 2.477608 0.000000 8.612357 6.834665 4.882130 6.548623 2.402677 4.721902 2.075105 4.078609 2.540934 4.872042 1.102699 6.070559 5.005165 2.189567 6.022823 7.030523 4.855530 7.090231 4.918023 6.117774 4.468912 4.788464 4.897641 5.922770 2.990579 1.784929 0.000000 4.686591 7.886953 2.738935 2.038495 4.796771 3.111185 6.187570 4.169738 4.944406 4.994079 7.301739 1.102922 2.162043 8.476373 3.312116 4.413223 3.964073 5.705968 5.363336 6.075688 4.441863 6.034822 5.097003 4.844829 6.497746 7.761800 7.012213 0.000000 4.903831 6.756865 2.508605 2.130319 3.628395 3.245982 5.522421 3.872394 4.174168 4.674033 6.424028 1.106675 2.157771 7.511947 2.697079 4.010386 2.776149 5.029825 4.103510 5.040868 4.510167 5.699722 4.462072 4.865672 6.079764 7.028789 5.937977 1.793825 0.000000 11.336856 9.928886 6.312504 8.994552 4.649034 6.629646 2.806532 4.971375 4.010300 5.049617 2.204617 8.213302 6.898468 1.106015 8.776358 9.899560 7.739937 10.113278 7.993124 9.214388 5.114942 4.302936 5.276457 6.016633 2.801081 2.565281 3.116874 8.929138 8.132583 0.000000 10.754673 9.063494 5.746758 8.345974 3.720240 6.414311 2.791792 4.636288 3.485313 4.621369 2.191095 7.518386 6.419996 1.103779 8.039189 9.204299 6.867170 9.368743 7.064617 8.370013 5.154446 4.119597 4.477881 5.692803 3.285902 3.108190 2.529996 8.295647 7.215549 1.791978 0.000000 11.143073 8.884851 6.896139 9.046296 4.631966 7.012493 3.458399 5.775415 4.452702 6.070412 2.182788 8.448007 7.292425 1.105025 8.558008 9.551836 7.360422 9.524022 7.302897 8.455711 6.078354 5.546831 6.081993 7.133941 3.897896 2.516934 2.538749 9.315009 8.260036 1.785928 1.789659 0.000000 5.001708 4.951931 3.228231 2.808683 2.344488 2.998354 4.433636 3.914869 3.315314 5.044173 4.875349 2.631108 2.629431 6.079070 2.201828 3.449775 1.095277 3.932106 2.153083 3.410149 4.530814 5.794792 4.861643 5.667658 5.239896 5.383534 4.142270 3.724544 2.342647 6.877935 5.946162 6.614368 0.000000 2.905408 2.930726 7.708720 4.569431 7.173049 6.328279 8.809848 8.553309 8.012671 9.879346 8.886427 5.861351 6.507619 10.241137 3.453424 2.173385 3.930704 1.092669 3.450874 2.186587 8.787473 10.632638 9.827215 10.340394 9.530354 8.916355 8.054400 6.579977 6.028619 11.086879 10.379823 10.445792 5.024712 0.000000 5.720359 2.938819 5.597890 4.667399 3.753537 5.016855 5.581030 5.972476 4.887244 7.054767 5.343505 4.969312 4.997831 6.410639 3.442835 3.907002 2.174091 3.448378 1.093060 2.178191 6.548802 7.603473 6.773683 7.850122 6.531524 5.695700 4.312533 6.054178 4.628742 7.404415 6.372570 6.542489 2.466469 4.355417 0.000000 C13H15Cl2NO4 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 0 305.0493999999998 AuxInfo=1/0/N:14,10,11,19,17,18,12,8,20,16,15,13,9,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:35ClClOOO1O1NCC3CCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s3;s5s7s8;s8;s7;s4;s3s6s12;s11;s4;s1s15;s15;s16;s17;s2s18s19;s8;s10;s10;s10;s7;s11;s11;s12;s12;s14;s14;s14;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3598281 0.1466510 0.1103043 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= 12561 NPrTT= 62591 LenC2= 10462 LenP2D= 32342. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1778.47998572764 -1778.28753939126 0.192446336380 -1778.72868833168 -0.441148940420 -1778.65913083819 0.069557493489 -1778.86022203285 -0.201091194665 -1778.90491211122 -0.044690078364 -1778.90543312010 -0.000521008885 -1778.90591229086 -0.000479170760 -1778.90594563157 -0.000033340705 -1778.90595013543 -0.000004503866 -1778.90610899274 -0.000158857306 -1778.90610902140 -0.000000028658 -1778.90610910663 -0.000000085231 -1778.90610934492 -0.000000238286 -1778.90610939092 -0.000000046009 -1778.90610939278 -0.000000001859 -1778.90610939299 -0.000000000205 -1778.90610939294 0.000000000045 -1778.90610939300 -0.000000000060 -1778.90610939 19 1.772329034907e+03 -7.752019725163e+03 2.421456702825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 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= 30381 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062784. 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= 30381 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= 1.35D-14 1.00D-09 XBig12= 3.41D+02 8.63D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.16D+02 3.00D+00. 105 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 9.23D-01 1.71D-01. 105 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.81D-03 5.59D-03. 78 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 3.15D-07 4.26D-05. 10 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 3.51D-11 5.06D-07. 3 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 5.58D-15 8.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 511 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.556 -4.604 210.782 -10.550 -2.220 114.680 339.422 -10.618 374.621 -22.049 -11.878 221.417 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2802.800S Mon Dec 4 11:59:45 2017 -100.69895 -100.69858 -18.82303 -18.80774 -18.78036 -18.75447 -14.04960 -10.04576 -10.02216 -9.99401 -9.98182 -9.98025 -9.96791 -9.96453 -9.95026 -9.92546 -9.91958 -9.91884 -9.91605 -9.90622 -9.17781 -9.17758 -7.00394 -7.00340 -6.98982 -6.98952 -6.98931 -6.98912 -1.03054 -0.98850 -0.96750 -0.94974 -0.86595 -0.81759 -0.78373 -0.74920 -0.74544 -0.70740 -0.69537 -0.68122 -0.65194 -0.61830 -0.59336 -0.56689 -0.55746 -0.54506 -0.52826 -0.49480 -0.48622 -0.47359 -0.45838 -0.44807 -0.43314 -0.43023 -0.42221 -0.41179 -0.40236 -0.40152 -0.38933 -0.38446 -0.37841 -0.37399 -0.36989 -0.36738 -0.35302 -0.35024 -0.34384 -0.33785 -0.33347 -0.32428 -0.32240 -0.31714 -0.29733 -0.29189 -0.27709 -0.26628 -0.26345 -0.25930 -0.24623 -0.23697 -0.22656 -0.22624 -0.19740 -0.06599 -0.04889 -0.04448 -0.03635 -0.02845 0.00616 0.02309 0.03521 0.05903 0.08012 0.09026 0.09242 0.09436 0.09922 0.10239 0.11415 0.12560 0.13186 0.13607 0.14458 0.14888 0.15195 0.15489 0.15575 0.16051 0.16312 0.16866 0.17338 0.18441 0.19300 0.19759 0.20223 0.21403 0.22714 0.23842 0.24448 0.25060 0.25838 0.26158 0.26791 0.27649 0.28303 0.29115 0.29294 0.29727 0.30226 0.31315 0.31813 0.33633 0.34272 0.34877 0.35106 0.35753 0.36300 0.36816 0.37182 0.38094 0.39624 0.40236 0.40714 0.41114 0.41381 0.41976 0.43207 0.44476 0.45513 0.46118 0.46617 0.48091 0.49390 0.49596 0.50806 0.51325 0.52276 0.53378 0.55298 0.58657 0.59401 0.60730 0.61131 0.63468 0.65105 0.65843 0.67432 0.67579 0.68500 0.70598 0.70924 0.73862 0.74149 0.76554 0.77955 0.80105 0.81223 0.82733 0.85077 0.86167 0.86513 0.88134 0.89192 0.89462 0.90449 0.90894 0.92059 0.93939 0.95414 0.96490 0.98673 0.99579 1.00620 1.02892 1.04031 1.05763 1.06230 1.06674 1.07661 1.08811 1.10582 1.11858 1.12079 1.12417 1.14506 1.16981 1.20556 1.23281 1.26136 1.31288 1.33721 1.35534 1.42655 1.48876 1.68953 1.72629 1.75809 1.80928 5.87576 5.88669 5.90616 5.91252 5.91866 5.92326 8.77758 8.86492 22.24627 22.37535 22.41526 22.50188 22.50387 22.54259 22.55903 22.57686 22.60444 22.61385 22.63551 22.68235 22.77358 31.46313 41.51781 41.52633 41.55162 41.55570 217.67145 217.77560 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 Cl Cl O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.025151 -0.063263 -0.260287 -0.231439 -0.276747 -0.202676 -0.365229 -0.110245 0.261624 -0.695835 -0.335790 -0.438553 0.270102 -0.649702 0.513822 -0.296016 -0.303636 -0.207412 -0.253425 -0.106737 0.247108 0.209107 0.250613 0.243618 0.303441 0.224877 0.258968 0.273702 0.254165 0.204331 0.233997 0.226031 0.305586 0.279159 0.261896 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 16 17 18 19 20 Cl Cl O O O O N C C C C C C C C C C C C C -0.025151 -0.063263 -0.260287 -0.231439 -0.276747 -0.202676 -0.061789 0.136863 0.261624 0.007502 0.148055 0.089314 0.270102 0.014657 0.513822 -0.296016 0.001950 0.071747 0.008471 -0.106737 0.00000 3.34952209e+00 -5.08262379e-02 -4.83389539e-02 2.16556330e+02 -4.60409090e+00 2.10782395e+02 -1.05504831e+01 -2.22027792e+00 1.14680151e+02 -5.5647 -2.4205 0.0016 0.0023 0.0027 4.3251 7.4617 20.7448 25.2737 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 5.9417 20.7301 25.2520 35.8870 43.1714 63.3500 87.0595 94.4794 113.8268 137.0908 151.0630 168.9213 180.4390 186.5957 217.3532 226.8021 239.0880 255.1379 286.3249 327.4649 335.9165 340.9550 360.5071 366.5503 387.0214 417.8245 444.8222 481.0031 542.8503 549.6649 565.1320 570.2002 618.0482 649.8466 680.2442 685.5020 705.1787 707.0023 772.0781 794.5519 821.2866 835.9267 859.4163 864.6737 885.9458 913.5314 948.9846 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