Gaussian 09 GINC-KIMIK2019 CBGUSER 000112944 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.20099999999985 1 1 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2380.inp" -scrdir="/scratch/" chk=000112944.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000112944 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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 1 1 4 4 5 5 6 6 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 18 18 18 2 3 5 11 17 18 9 25 7 15 9 10 19 20 21 22 12 23 24 13 14 26 27 28 15 29 16 30 17 17 31 32 33 34 1.4505 1.4504 1.7182 1.7677 1.3623 1.4262 1.443 1.0277 1.0911 1.381 1.5263 1.5309 1.0965 1.0975 1.095 1.0949 1.5209 1.0957 1.0962 1.3841 1.384 1.0947 1.0945 1.0946 1.3949 1.0862 1.3949 1.0856 1.395 1.3948 1.0867 1.0946 1.0946 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 5 17 1 1 9 9 9 9 10 10 19 5 5 5 8 8 21 8 8 8 12 12 23 1 1 13 10 10 10 26 26 27 11 11 15 11 11 16 6 6 13 14 14 17 4 4 15 4 4 4 32 32 33 1 1 1 1 1 1 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 5 11 5 11 11 18 9 25 25 10 19 20 19 20 20 8 21 22 21 22 22 12 23 24 23 24 24 13 14 14 26 27 28 27 28 28 15 29 29 16 30 30 13 17 17 17 31 31 15 16 16 32 33 34 33 34 34 120.2079 108.7403 107.9628 109.941 106.9471 101.3644 117.0291 120.9926 117.5954 116.3951 112.671 109.0987 109.1142 109.7224 109.1246 106.9444 110.7788 109.2747 110.9609 109.2057 108.5872 107.972 111.4075 110.724 109.7116 108.291 109.3837 107.2158 119.23 119.2117 121.5583 110.9839 110.2578 111.0187 108.0684 108.3269 108.0788 119.2209 121.4612 119.3177 119.2276 121.8918 118.8786 119.4558 120.5464 119.9978 119.9923 119.606 120.4016 120.6583 119.3385 120.0032 110.7436 110.4441 108.2542 110.0569 108.6323 108.645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A59 A60 7 7 6 6 15 15 18 18 -1 -2 180.0103 estimate D2E/DX2|estimate D2E/DX2 180.0045 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 2 2 3 3 11 11 2 2 3 3 5 5 18 18 17 17 17 1 1 1 25 25 25 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 1 1 14 14 1 1 13 13 11 11 29 29 11 11 30 30 6 6 13 13 14 14 31 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 17 17 18 18 18 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 25 9 25 9 25 13 14 13 14 13 14 15 16 32 33 34 8 21 22 8 21 22 5 21 22 5 21 22 5 21 22 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 15 29 15 29 16 30 16 30 6 17 6 17 17 31 17 31 4 16 4 16 4 15 4 15 -53.6002 152.3554 172.9056 18.8613 60.0009 -94.0435 24.1638 -155.8142 154.8355 -25.1425 -90.0195 90.0026 -90.0014 90.004 59.7268 -62.4518 178.7173 147.4506 -92.1895 26.7576 -58.2093 62.1505 -178.9024 -58.0836 -178.4846 64.008 179.7986 59.3977 -58.1098 63.2847 -57.1162 -174.6237 177.3025 56.7218 -61.4229 -60.9323 178.487 60.3424 55.94 -64.6407 177.2147 59.895 179.607 -60.6457 -178.1059 -58.394 61.3534 -61.5706 58.1414 177.8887 -179.9756 0.1957 0.0019 -179.8268 179.9865 -0.5337 0.0091 179.4889 -179.9797 -0.01 -0.1473 179.8224 -0.0119 179.8469 -179.5075 0.3513 -0.018 179.9765 -179.9874 0.0071 179.9985 0.004 0.1408 -179.8537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8990 LenP2D= 28382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 4.11D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00320 0.00350 0.00440 0.00504 0.01051 0.01265 0.01450 0.01619 0.01729 0.02137 0.02158 0.02180 0.02191 0.02224 0.02246 0.02324 0.02595 0.03391 0.03640 0.04436 0.04855 0.04911 0.05370 0.05567 0.05601 0.07029 0.08248 0.08334 0.08749 0.09542 0.09945 0.10182 0.10391 0.10629 0.11177 0.12049 0.12408 0.12598 0.12941 0.13230 0.14917 0.15630 0.15908 0.16004 0.16006 0.16015 0.16052 0.16371 0.16537 0.17013 0.17700 0.21187 0.21924 0.22256 0.22506 0.23000 0.24283 0.24491 0.25081 0.25354 0.25706 0.26173 0.26520 0.29495 0.30670 0.31810 0.33895 0.34039 0.34102 0.34124 0.34205 0.34266 0.34285 0.34289 0.34299 0.34332 0.34414 0.34942 0.35210 0.35289 0.35355 0.37671 0.39885 0.42530 0.43311 0.43599 0.46536 0.46952 0.47698 0.48432 0.49064 0.53179 0.59599 0.93780 1.65684 RFO step: Lambda=-5.01212338D-08. 1 2 0.00024287 0.00000007 0.00000011 0.00000010 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 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 3.07701 3.08124 3.53181 3.60373 2.57008 2.81861 2.83559 1.96849 2.19275 2.58344 2.91545 2.92369 2.09455 2.09827 2.09303 2.09192 2.91802 2.09807 2.09280 2.61960 2.67750 2.08952 2.08624 2.09009 2.70244 2.07197 2.65853 2.07108 2.73753 2.67893 2.06449 2.08441 2.08431 2.07315 2.18827 1.90682 1.80494 1.93346 1.80950 1.76370 2.09798 1.99689 1.81033 1.95894 2.00673 1.86987 1.91279 1.90066 1.91754 1.84912 2.01527 1.82005 1.87780 1.93707 1.93253 1.87286 1.95360 1.92772 1.90919 1.89672 1.91684 1.85729 2.05355 2.07926 2.14785 1.93842 1.93795 1.94285 1.88102 1.88046 1.88045 2.03270 2.11208 2.13787 2.09724 2.08366 2.10180 2.09555 2.05013 2.13748 2.09277 2.09226 2.09812 2.00925 2.21574 2.05814 1.91736 1.91755 1.81921 1.94833 1.92850 1.92870 3.13577 3.13944 0.37047 2.51016 -2.10865 0.03104 2.26554 -1.87796 0.25781 -2.80975 2.56366 -0.50389 -1.71577 1.49986 -3.13028 -0.00020 1.07847 -1.07139 -3.13821 1.55332 -2.59980 -0.61451 -0.50345 1.62661 -2.67128 -1.14903 3.06803 0.98994 3.01937 0.95324 -1.12485 1.02070 -1.04542 -3.12351 -3.06413 1.10313 -0.93551 -0.96622 -3.08215 1.16239 1.05183 -1.06411 -3.10275 1.05693 -3.13345 -1.03842 -3.09251 -0.99972 1.09532 -1.06729 1.02551 3.12054 -3.07668 0.03079 -0.01226 3.09521 3.08280 -0.02520 0.01946 -3.08854 3.12987 -0.00482 0.02295 -3.11174 -0.00877 -3.14105 3.09887 -0.03341 0.01078 -3.12039 -3.13755 0.01447 -3.13710 -0.00731 -0.00485 3.12493 -0.00005 -0.00002 0.00008 -0.00002 -0.00003 -0.00001 -0.00010 0.00001 0.00009 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00003 -0.00002 0.00026 -0.00020 -0.00001 -0.00009 -0.00013 -0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00007 -0.00008 -0.00017 0.00007 0.00010 0.00002 -0.00004 -0.00006 0.00015 0.00003 -0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00003 -0.00003 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-0.00001 -0.00014 0.00005 0.00002 -0.00003 0.00006 0.00003 -0.00003 0.00002 0.00002 0.00003 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00005 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00006 0.00008 0.00006 -0.00008 -0.00001 0.00000 -0.00013 -0.00017 -0.00005 -0.00006 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00004 0.00002 0.00001 0.00005 -0.00003 -0.00009 0.00003 0.00000 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00006 -0.00007 -0.00005 0.00004 0.00004 -0.00002 -0.00011 0.00004 0.00062 0.00036 0.00061 0.00035 0.00068 0.00042 0.00049 0.00053 0.00051 0.00054 0.00054 0.00057 -0.00007 0.00004 -0.00018 -0.00022 -0.00013 -0.00014 -0.00004 -0.00013 0.00022 0.00032 0.00023 -0.00013 -0.00023 -0.00012 -0.00014 -0.00024 -0.00013 -0.00018 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2.65851 2.07107 2.73753 2.67893 2.06450 2.08441 2.08432 2.07315 2.18833 1.90682 1.80493 1.93336 1.80949 1.76379 2.09800 1.99672 1.81009 1.95904 2.00670 1.86984 1.91281 1.90067 1.91755 1.84912 2.01531 1.82010 1.87784 1.93709 1.93245 1.87278 1.95360 1.92778 1.90920 1.89672 1.91680 1.85726 2.05355 2.07929 2.14782 1.93839 1.93800 1.94281 1.88104 1.88047 1.88046 2.03272 2.11204 2.13790 2.09725 2.08365 2.10179 2.09557 2.05012 2.13747 2.09277 2.09228 2.09810 2.00927 2.21571 2.05815 1.91740 1.91755 1.81923 1.94829 1.92848 1.92872 3.13572 3.13944 0.37035 2.50991 -2.10874 0.03081 2.26545 -1.87818 0.25766 -2.80998 2.56357 -0.50407 -1.71595 1.49960 -3.13028 -0.00003 1.07800 -1.07182 -3.13868 1.55358 -2.59946 -0.61422 -0.50285 1.62730 -2.67064 -1.14915 3.06779 0.98984 3.01927 0.95303 -1.12493 1.02060 -1.04564 -3.12360 -3.06401 1.10321 -0.93544 -0.96614 -3.08211 1.16243 1.05192 -1.06405 -3.10269 1.05738 -3.13298 -1.03794 -3.09199 -0.99917 1.09587 -1.06683 1.02600 3.12104 -3.07671 0.03082 -0.01220 3.09533 3.08283 -0.02525 0.01940 -3.08868 3.12993 -0.00479 0.02294 -3.11177 -0.00881 -3.14122 3.09892 -0.03349 0.01079 -3.12054 -3.13751 0.01435 -3.13716 -0.00720 -0.00477 3.12519 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000014 0.001265 0.000243 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.286558e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 1 1 4 4 5 5 6 6 8 8 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 18 18 18 2 3 5 11 17 18 9 25 7 15 9 10 19 20 21 22 12 23 24 13 14 26 27 28 15 29 16 30 17 17 31 32 33 34 1.6283 1.6305 1.869 1.907 1.36 1.4915 1.5005 1.0417 1.1604 1.3671 1.5428 1.5471 1.1084 1.1104 1.1076 1.107 1.5441 1.1103 1.1075 1.3862 1.4169 1.1057 1.104 1.106 1.4301 1.0964 1.4068 1.096 1.4486 1.4176 1.0925 1.103 1.103 1.0971 -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 = 0.0|-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 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 2 2 2 3 3 5 17 1 1 9 9 9 9 10 10 19 5 5 5 8 8 21 8 8 8 12 12 23 1 1 13 10 10 10 26 26 27 11 11 15 11 11 16 6 6 13 14 14 17 4 4 15 4 4 4 32 32 33 1 1 1 1 1 1 4 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 3 5 11 5 11 11 18 9 25 25 10 19 20 19 20 20 8 21 22 21 22 22 12 23 24 23 24 24 13 14 14 26 27 28 27 28 28 15 29 29 16 30 30 13 17 17 17 31 31 15 16 16 32 33 34 33 34 34 125.3786 109.2528 103.4153 110.7793 103.6767 101.0525 120.2052 114.4132 103.7241 112.2387 114.9771 107.1357 109.5946 108.8997 109.8669 105.9466 115.4665 104.2809 107.5898 110.9861 110.7259 107.3069 111.9328 110.4502 109.3887 108.6741 109.8268 106.4147 117.6596 119.1327 123.0627 111.0636 111.0366 111.3171 107.7748 107.7423 107.742 116.4651 121.0134 122.4911 120.1629 119.3848 120.4241 120.0664 117.4639 122.4686 119.9071 119.8775 120.2133 115.1215 126.9524 117.923 109.8568 109.8676 104.233 111.6312 110.4951 110.5065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A59 7 6 15 18 -1 179.6662 -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 2 2 3 3 11 11 2 2 3 3 5 5 18 18 17 17 17 1 1 1 25 25 25 10 10 10 19 19 19 20 20 20 9 9 9 19 19 19 20 20 20 8 8 8 23 23 23 24 24 24 1 1 14 14 1 1 13 13 11 11 29 29 11 11 30 30 6 6 13 13 14 14 31 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 5 5 5 5 5 5 11 11 11 11 11 11 17 17 18 18 18 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 25 9 25 9 25 13 14 13 14 13 14 15 16 32 33 34 8 21 22 8 21 22 5 21 22 5 21 22 5 21 22 12 23 24 12 23 24 12 23 24 26 27 28 26 27 28 26 27 28 15 29 15 29 16 30 16 30 6 17 6 17 17 31 17 31 4 16 4 16 4 15 4 21.2265 143.8213 -120.8165 1.7782 129.806 -107.5992 14.7714 -160.9866 146.8871 -28.8709 -98.3065 85.9355 -179.3516 -0.0117 61.7916 -61.3861 -179.8065 88.9989 -148.9577 -35.2088 -28.8454 93.198 -153.0531 -65.8346 175.7851 56.7192 172.9971 54.6169 -64.449 58.482 -59.8982 -178.9641 -175.5616 63.2044 -53.601 -55.3603 -176.5943 66.6003 60.2652 -60.9688 -177.7743 60.5578 -179.5336 -59.4972 -177.188 -57.2795 62.757 -61.1514 58.7572 178.7936 -176.2809 1.7639 -0.7026 177.3423 176.6315 -1.4438 1.1152 -176.9601 179.3283 -0.2761 1.3149 -178.2895 -0.5027 -179.9691 177.5524 -1.9141 0.6177 -178.7853 -179.7682 0.8288 -179.7427 -0.4191 -0.2781 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.20099999999985 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.450493 0.000000 1.450436 2.514906 0.000000 5.897828 6.496557 6.467798 0.000000 1.718188 2.580212 2.599197 6.460164 0.000000 5.120302 5.127895 6.180123 2.791530 5.677306 0.000000 6.069195 5.916182 7.186920 3.480378 6.573636 1.091115 0.000000 3.997737 4.259039 5.000273 7.811373 2.444326 6.607051 7.258710 0.000000 2.754632 3.157411 3.933737 6.401666 1.443046 5.248779 6.000109 1.526304 0.000000 4.240038 4.177140 5.106892 8.921845 2.951014 7.529463 8.159971 1.530870 2.544480 0.000000 1.767671 2.609610 2.592897 4.130168 2.696993 3.656582 4.700152 4.707825 3.206791 5.396998 0.000000 5.712051 5.664375 6.458731 10.282997 4.336822 8.904112 9.480622 2.521171 3.888989 1.520887 6.871592 0.000000 2.725754 2.945971 3.825337 3.664834 3.469565 2.397342 3.383452 4.944700 3.440735 5.699569 1.384074 7.173811 0.000000 2.725471 3.841731 2.926308 3.654372 3.469129 4.170572 5.261669 5.552178 4.124517 6.365304 1.384033 7.768726 2.415849 0.000000 4.023873 4.323015 4.957146 2.395766 4.663254 1.380991 2.472106 5.968967 4.501660 6.898072 2.397124 8.323393 1.394852 2.789623 0.000000 4.023813 4.976991 4.301672 2.379718 4.662967 3.681652 4.727571 6.481138 5.043623 7.457611 2.397252 8.841305 2.789791 1.394946 2.416013 0.000000 4.535631 5.170525 5.148635 1.362267 5.157334 2.410647 3.400447 6.663744 5.202330 7.690791 2.767961 9.090141 2.416023 2.415866 1.394962 1.394764 0.000000 6.668088 7.144740 7.109248 1.426225 7.492125 3.413725 3.910714 9.009490 7.547271 10.015223 4.944379 11.429975 4.467864 4.455188 3.234475 3.217006 2.378185 0.000000 4.827793 4.946041 5.952812 7.995129 3.381591 6.606441 7.122359 1.096451 2.151034 2.163019 5.306198 2.771663 5.288180 6.186887 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8.401067 2.057395 8.622036 4.489448 4.849932 11.162629 9.810256 11.466741 6.116199 12.949188 5.760424 5.413611 4.424211 4.019979 3.315495 1.097062 11.955911 11.398008 9.882795 9.713677 10.859140 11.352154 8.977519 13.630035 13.278651 13.209828 6.644787 6.138269 3.773717 1.807643 1.807724 0.000000 0.9035767 0.1550840 0.1439997 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= 213 213 213 213 213 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 10440 NPrTT= 52428 LenC2= 8758 LenP2D= 27364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1214.36595152244 -1213.95557080445 0.410380717994 -1214.32481938106 -0.369248576612 -1207.84384812264 6.480971258422 -1209.86446599289 -2.020617870251 -1214.92899612732 -5.064530134429 -1214.89479549496 0.034200632364 -1214.00376434112 0.891031153839 -1214.00380715117 -0.000042810051 -1209.64902177896 4.354785372203 -1214.17713009116 -4.528108312194 -1214.83028097329 -0.653150882130 -1214.95032313889 -0.120042165604 -1215.03114531020 -0.080822171305 -1215.01625354992 0.014891760275 -1215.02006927270 -0.003815722778 -1215.04197717603 -0.021907903327 -1215.04233540970 -0.000358233675 -1215.04239664774 -0.000061238034 -1215.04241227332 -0.000015625588 -1215.04241396570 -0.000001692375 -1215.04241415178 -0.000000186085 -1215.04241417280 -0.000000021013 -1215.04241417421 -0.000000001414 -1215.04241417436 -0.000000000148 -1215.04241417436 0.000000000000 -1215.04241417436 -0.000000000004 -1215.04241417 27 1.212531462363e+03 -5.811225556200e+03 1.893580505021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83540912e+00 -1.37452887e+00 -1.14445725e+00 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 16 8 8 8 7 7 7 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 -0.002183458 -0.060195845 -0.092841106 -0.026606315 -0.085038157 0.147574194 -0.008194798 0.172359805 -0.018993851 -0.011981735 -0.022572285 -0.021372541 -0.014245769 0.006912684 -0.021115216 -0.066631486 0.157228555 -0.060983555 0.069704811 -0.157523436 0.058399726 -0.004822464 0.004494511 0.002960081 0.000459261 -0.013228377 -0.003263518 -0.001038635 -0.000350031 -0.001003768 0.029436817 -0.021403511 -0.000628420 -0.003863674 -0.002128891 0.001288101 -0.018004089 -0.009898534 0.013385388 0.009223356 0.011874309 -0.015656383 -0.003940563 -0.014786042 0.008704603 -0.003156296 0.007109383 -0.002659738 0.026180405 0.015655078 -0.018575605 0.027570274 0.009733786 0.011444883 0.001435999 -0.006551220 -0.001967730 -0.001744273 0.002118395 -0.007418093 0.008732748 -0.006853936 -0.007630857 0.000342386 -0.000059623 0.008337376 0.003691630 0.005904485 0.002014183 0.002591077 -0.002105370 0.007129293 -0.000236719 0.004372227 0.005502081 -0.002186739 -0.007026117 -0.001880648 -0.005855961 0.000590267 0.002989827 -0.002804459 0.002646426 -0.006194181 -0.005928760 -0.000158713 0.006534492 -0.005360239 0.006087090 0.001263399 0.005631100 -0.000713373 -0.002911046 0.001317942 -0.001214938 0.009245852 0.001378232 0.007169457 0.001980031 0.001090392 -0.002448058 -0.003657253 0.172359805 0.037859555 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1215.15121727283 -1215.15125504456 -0.000037771732 -1215.15125034657 0.000004697985 -1215.15125545569 -0.000005109116 -1215.15125561256 -0.000000156874 -1215.15125563673 -0.000000024169 -1215.15125563963 -0.000000002901 -1215.15125564003 -0.000000000393 -1215.15125564013 -0.000000000106 -1215.15125564020 -0.000000000063 -1215.15125564 10 1.210217009007e+03 -5.699401393829e+03 1.840219857485e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 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 -88.428532 -18.994242 -18.894634 -18.893979 -14.360198 -14.335619 -14.157978 -10.187799 -10.181084 -10.121272 -10.115379 -10.112187 -10.109971 -10.102086 -10.040667 -9.988168 -9.972125 -9.951007 -8.019416 -6.039247 -6.037568 -6.036666 -1.262306 -1.175340 -1.102629 -1.022038 -1.010908 -0.952813 -0.949513 -0.888468 -0.842797 -0.820613 -0.803023 -0.768369 -0.744825 -0.731735 -0.692118 -0.663261 -0.661021 -0.656798 -0.654238 -0.618535 -0.606137 -0.603542 -0.598496 -0.588457 -0.587084 -0.576963 -0.551626 -0.540489 -0.537779 -0.530006 -0.520041 -0.507089 -0.496201 -0.490606 -0.475037 -0.468758 -0.459524 -0.438674 -0.426448 -0.408038 -0.398506 -0.391988 -0.382827 -0.378158 -0.373273 -0.368347 -0.364456 -0.358918 -0.335878 -0.313237 -0.312766 -0.228454 -0.218628 -0.211441 -0.158256 -0.143594 -0.135188 -0.111395 -0.090074 -0.080750 -0.054050 -0.046639 -0.039722 -0.024246 -0.014765 0.001412 0.007969 0.011297 0.016276 0.024897 0.026483 0.036446 0.045412 0.057996 0.066437 0.070657 0.073802 0.077365 0.082474 0.095407 0.101101 0.106394 0.107844 0.116884 0.121332 0.129747 0.134042 0.138036 0.145520 0.149909 0.157268 0.165045 0.177090 0.183459 0.190138 0.196160 0.200962 0.203004 0.213059 0.215693 0.218255 0.220799 0.233050 0.235698 0.238775 0.241928 0.253720 0.273838 0.279080 0.283023 0.291076 0.300415 0.308751 0.325957 0.334424 0.338834 0.359582 0.377604 0.389006 0.394339 0.405979 0.420386 0.425754 0.436867 0.452117 0.469785 0.483348 0.500024 0.507634 0.519901 0.548280 0.579506 0.600327 0.607947 0.633134 0.642042 0.647405 0.663821 0.685155 0.690864 0.700053 0.717204 0.733621 0.746885 0.755355 0.787190 0.803915 0.833781 0.840096 0.870222 0.875173 0.899327 0.905094 0.911248 0.921571 0.928194 0.955065 0.959532 0.980604 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-0.25044 -0.16406 -0.22152 -0.66036 -1.23248 -0.49547 -1.37415 -1.02723 -1.04976 -0.13116 0.27715 0.16115 -0.92232 -0.41281 0.11206 0.24651 0.89305 0.05723 0.16931 -0.07982 -0.01035 0.05472 -0.16715 -0.10465 -0.22919 -0.00279 -0.03448 -0.01851 -0.04397 -0.02946 -0.01638 -0.13669 0.00417 0.03063 -0.01344 0.02587 0.03238 0.00547 -0.05259 0.01467 -0.00023 0.00011 0.00091 -0.00733 0.00013 -0.00388 -0.00925 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 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 0.74107 1.22732 0.97846 1.00442 1.14808 0.59398 1.79671 1.79660 1.79658 0.21002 0.20788 0.20946 0.68676 0.70779 0.69070 0.54161 0.28519 0.44206 1.13288 0.85886 0.98316 1.01895 1.22779 1.02825 0.99980 0.49315 0.39265 0.36664 1.13290 0.85884 0.98518 1.01449 1.21499 0.81720 1.21524 0.48374 0.27621 0.48675 1.13231 0.85938 0.94638 0.89408 1.00201 1.19376 1.23888 0.17745 0.36700 0.42139 1.15983 0.83046 0.86760 0.85357 1.12990 0.94901 0.82366 0.43567 0.18600 0.23662 1.15954 0.83048 0.89900 0.54221 0.98447 1.00980 0.99507 0.19589 0.11930 0.23061 1.16082 0.82910 0.99748 0.88889 0.78434 0.89771 0.88133 0.11491 0.12821 0.15506 1.17431 0.81427 0.72634 0.61072 0.84665 0.91356 0.89847 0.05737 0.19929 0.12839 1.17437 0.81420 0.73551 0.65710 0.84286 0.80698 0.96959 0.08453 0.08904 0.25263 1.17429 0.81432 0.72364 0.61254 0.87439 0.90265 0.88059 0.06209 0.15204 0.13203 1.17445 0.81389 0.75111 0.57422 0.82984 0.89778 0.84164 -0.06680 0.03346 0.16872 1.17425 0.81437 0.72398 0.69638 0.85592 0.92322 0.92565 0.11839 0.21817 0.22578 1.17439 0.81396 0.75896 0.59532 0.88112 0.91874 0.80755 -0.00218 0.18745 0.19002 1.17447 0.81394 0.76663 0.58648 0.93236 0.89848 0.74633 -0.00055 0.10880 0.14515 1.17420 0.81409 0.75916 0.31079 0.90694 0.82959 0.90070 -0.13905 0.00358 0.14008 1.17431 0.81412 0.75235 0.53952 0.91699 0.89571 0.82647 0.00079 0.13437 0.21053 1.17447 0.81391 0.78715 0.30360 0.79583 0.90191 0.82501 -0.02997 0.05702 0.13344 1.17439 0.81425 0.75553 0.71410 0.87390 0.81958 0.93050 0.16568 0.11840 0.15181 0.50921 0.26547 0.51122 0.28095 0.50694 0.22482 0.50535 0.23080 0.51364 0.29014 0.51171 0.26417 0.48761 0.18283 0.50975 0.27551 0.50970 0.25776 0.50996 0.27891 0.49406 0.16959 0.50040 0.19092 0.50622 0.19553 0.50733 0.23163 0.50755 0.23316 0.50699 0.20630 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 S O O O N N N 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 0.935326 -0.502127 -0.485549 -0.232638 -0.472320 0.033638 0.162151 -0.369355 -0.426812 -0.328575 -0.018313 -0.676105 -0.325327 -0.172100 0.299919 -0.265165 0.237621 -0.518134 0.225318 0.207821 0.268246 0.263847 0.196216 0.224123 0.329559 0.214736 0.232537 0.211124 0.336348 0.308681 0.298251 0.261049 0.259296 0.286715 1.00000 4.59080310e+00 -4.92244463e-01 -1.02847744e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 11.6687 -1.2512 -2.6141 12.0232 -34.4558 -98.2903 -107.2040 13.9258 10.3654 -8.4697 45.5275 -18.3070 -27.2206 13.9258 10.3654 -8.4697 265.7808 43.9471 -22.9158 62.1378 45.4069 -47.4614 29.2260 18.6739 -11.6703 -30.2400 -6003.3952 -972.9892 -636.5026 210.1903 -359.3759 -136.7781 68.6459 -265.9240 82.5070 -1314.4669 -1360.9444 -256.1563 -28.5775 -79.4893 -80.0906 0 -1215.1512556 9.793E-9 2.965E-5 33.8486165,-13.6107707,-20.2378458,10.3534762,7.7064092,-6.2969943 C01 [X(C11H16N3O3S1)] 4.8348973 -0.152623 -1.1424155 @ 0.000028605 0.000010765 0.000114585 0.000010962 0.000032750 -0.000042165 0.000008342 -0.000020200 -0.000008494 -0.000023197 0.000003725 -0.000021715 -0.000105594 -0.000117450 -0.000075249 -0.000062228 0.000070776 -0.000047196 0.000052966 -0.000063610 0.000038995 -0.000027943 -0.000010868 -0.000002776 0.000089616 0.000089283 -0.000009643 0.000005579 0.000001549 -0.000008352 -0.000017763 0.000007733 0.000004505 -0.000003942 0.000002502 0.000012081 0.000007083 0.000004903 -0.000003486 -0.000001554 0.000001917 -0.000000981 0.000003727 -0.000027560 0.000013423 0.000003345 0.000000683 -0.000003639 0.000027761 0.000009486 0.000005943 -0.000000867 -0.000002048 0.000007101 0.000006318 0.000007935 -0.000000013 -0.000002533 0.000004257 0.000000423 -0.000000032 -0.000012941 0.000008886 -0.000005622 -0.000006394 0.000009046 -0.000001437 0.000002859 0.000007722 -0.000004049 0.000000580 0.000003795 0.000008201 0.000015866 0.000007849 0.000003169 0.000001991 0.000005484 -0.000001350 0.000005794 0.000000692 0.000003631 0.000000371 -0.000000819 -0.000004155 -0.000000091 -0.000000151 0.000002508 -0.000001389 -0.000001436 0.000002098 -0.000001872 -0.000002990 -0.000000539 0.000000613 -0.000005173 -0.000000651 -0.000007414 -0.000004296 -0.000000455 -0.000004502 -0.000001954 254.20099999999985 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2161 CBGUSER 000112944 EM64L-G09RevD.01 8-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C11H16N3O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.20099999999985 1 1 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18956.inp" -scrdir="/scratch/" chk=000112944-Freq.chk nprocshared=12 mem=21GB #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 000112944 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 32 16 16 16 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 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 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| 0.000260 0.000059 0.066343 0.024344 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.318859e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1433.8132810322 220 508 220 71 71 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 34 34 34 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 0 254.20099999999985 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.628282 0.000000 1.630523 2.895552 0.000000 6.083481 6.613292 6.652104 0.000000 1.868951 2.855027 2.883367 6.763017 0.000000 5.251804 5.141660 6.321515 2.656608 6.004974 0.000000 6.269388 5.964820 7.399465 3.343273 6.985401 1.160352 0.000000 3.657298 3.852928 4.318850 9.254586 2.573445 8.151257 9.003736 0.000000 2.839503 3.077522 3.966774 7.889513 1.500532 6.730014 7.570050 1.542789 0.000000 3.507365 3.520427 3.803584 9.531949 3.212401 8.410747 9.281807 1.547149 2.605697 0.000000 1.907014 2.780080 2.786702 4.178842 2.914828 3.652967 4.769900 5.269510 4.098034 5.372625 0.000000 4.978779 4.967641 4.995644 11.036357 4.645660 9.943289 10.804077 2.561787 3.962902 1.544147 6.864557 0.000000 2.830678 2.971575 3.987046 3.707876 3.739535 2.423434 3.474402 5.919291 4.598437 6.085978 1.386235 7.615881 0.000000 2.876645 4.073690 3.082503 3.734044 3.647886 4.164698 5.324717 6.120305 5.046525 6.237470 1.416873 7.647670 2.464194 0.000000 4.155576 4.380091 5.102318 2.370878 4.954729 1.367098 2.527438 7.262566 5.886801 7.491914 2.394512 9.021731 1.430071 2.798113 0.000000 4.197047 5.196296 4.443279 2.485438 4.889635 3.688160 4.789956 7.421029 6.240345 7.609592 2.447411 9.040104 2.880629 1.406833 2.455929 0.000000 4.730740 5.347145 5.320780 1.360026 5.460137 2.407117 3.441838 7.948044 6.624526 8.186743 2.825601 9.684536 2.523476 2.444917 1.448637 1.417630 0.000000 7.051859 7.792225 7.368947 1.491542 7.668122 4.144851 4.753794 10.222329 8.915153 10.500920 5.178944 11.963989 4.991847 4.371211 3.767102 2.966742 2.472949 0.000000 4.584096 4.498455 5.368487 10.022893 3.482618 8.725323 9.487316 1.108387 2.148576 2.175570 6.133874 2.758399 6.619513 7.075209 7.957659 8.332024 8.749247 11.055605 0.000000 4.152341 4.689687 4.550566 9.580338 2.829020 8.742485 9.652830 1.110354 2.182217 2.189555 5.675062 2.813310 6.485352 6.308345 7.760460 7.606891 8.279187 10.423956 1.771343 0.000000 3.696178 3.981305 4.865997 8.027382 2.073229 6.902780 7.687948 2.197934 1.107587 3.556883 4.602320 4.754399 4.987376 5.464590 6.136544 6.527078 6.842547 9.031083 2.461240 2.534391 0.000000 2.806134 2.452894 4.174213 7.719153 2.116835 6.229052 6.975776 2.194185 1.106993 2.853452 3.995867 4.261628 4.207228 5.170571 5.541310 6.301440 6.483236 8.875783 2.522006 3.107056 1.783727 0.000000 2.930947 3.316544 2.840411 8.981581 2.950234 8.105104 9.055137 2.196964 2.901096 1.110251 4.811620 2.171380 5.707049 5.516374 7.072419 6.916390 7.622533 9.857311 3.102017 2.542739 3.917360 3.247619 0.000000 3.432357 2.942086 3.968176 9.358900 3.510353 7.986706 8.778039 2.181229 2.810497 1.107461 5.255621 2.184240 5.761318 6.298997 7.190979 7.622932 8.038607 10.434177 2.547759 3.100945 3.812810 2.607887 1.775964 0.000000 2.345601 3.596759 2.743126 7.225426 1.041681 6.781051 7.815501 2.657283 2.125991 3.216833 3.439639 4.466917 4.491716 3.835070 5.628880 5.123586 5.920195 7.970935 3.683971 2.526696 2.626293 2.971022 2.759196 3.796273 0.000000 5.690370 5.465285 5.925879 11.677721 5.219679 10.400925 11.188968 2.831281 4.254431 2.198708 7.541916 1.105726 8.158746 8.429853 9.576534 9.798258 10.343148 12.676334 2.571985 3.190074 4.906445 4.442522 3.100860 2.545982 5.168612 0.000000 5.295368 5.193252 5.096930 11.372117 5.317219 10.286552 11.145491 3.524344 4.791109 2.197059 7.201250 1.103994 7.960640 7.964659 9.364691 9.360107 10.019513 12.288978 3.780826 3.822127 5.682611 4.963561 2.503528 2.529372 5.133679 1.785144 0.000000 5.397072 5.675684 5.236271 11.366267 4.844275 10.483582 11.399628 2.826893 4.298107 2.202137 7.230715 1.106025 8.112531 7.851708 9.478620 9.247828 10.012390 12.193541 3.106631 2.625224 4.966526 4.834967 2.544323 3.111973 4.444119 1.786416 1.785014 0.000000 2.934014 2.480067 4.311407 4.591120 3.816135 2.716384 3.523961 5.632644 4.330233 5.769975 2.165660 7.287664 1.096442 3.455913 2.220774 3.976569 3.525671 5.958581 6.198239 6.353778 4.752795 3.700398 5.560625 5.281405 4.710938 7.715361 7.628817 7.903028 0.000000 2.969534 4.419195 2.654729 4.650132 3.620653 5.259581 6.419565 5.961724 5.101456 6.006570 2.175443 7.304204 3.438957 1.095967 3.893065 2.177588 3.441720 5.054481 6.994113 5.994687 5.573897 5.409855 5.166284 6.230105 3.504836 8.172504 7.593453 7.382898 4.335546 0.000000 5.044407 6.172215 5.032340 2.788631 5.645257 4.582432 5.620016 8.171553 7.062355 8.358939 3.436619 9.731088 3.972854 2.168856 3.456322 1.092481 2.182176 2.677428 9.123575 8.242625 7.317607 7.229404 7.594278 8.463752 5.719416 10.542664 10.037016 9.846071 5.068574 2.506244 0.000000 7.045559 7.837019 7.138643 2.135183 7.849541 4.651570 5.329319 10.380408 9.166875 10.513521 5.252289 11.931822 5.228678 4.317118 4.131007 2.966769 2.794591 1.103023 11.275021 10.569488 9.398018 9.142668 9.783024 10.456268 8.073519 12.709363 12.169869 12.151263 6.226272 4.868091 2.492130 0.000000 7.068492 7.969543 7.369669 2.135281 7.440325 4.667759 5.351325 10.012540 8.715847 10.409786 5.248292 11.851832 5.230349 4.314264 4.136080 2.961631 2.792017 1.102970 10.850365 10.110790 8.738723 8.798939 9.770394 10.447698 7.660956 12.566110 12.248557 11.993896 6.239172 4.879413 2.489085 1.824872 0.000000 8.011752 8.639971 8.401067 2.057395 8.622036 4.489449 4.849933 11.162629 9.810257 11.466741 6.116200 12.949188 5.760424 5.413611 4.424212 4.019979 3.315495 1.097063 11.955911 11.398009 9.882796 9.713677 10.859141 11.352155 8.977520 13.630035 13.278651 13.209829 6.644788 6.138269 3.773717 1.807644 1.807724 0.000000 C11H16N3O3S(1+) 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 0 254.20099999999985 AuxInfo=1/0/N:12,18,10,8,14,16,9,13,11,15,17,7,5,6,2,3,4,1/E:(15,16)/CRV:5.3,6.3,8.3,9.3,10.3,11.3,12.1,14.2,15.1,16.1/rA:34SO1O1ONN2N1CCCC3CC3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:s1;s1;;s1;;s6;;s5s8;s8;s1;s10;s11;s11;s6s13;s14;s4s15s16;s4;s8;s8;s9;s9;s10;s10;s5;s12;s12;s12;s13;s14;s16;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9035766 0.1550840 0.1439997 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= 10440 NPrTT= 52428 LenC2= 8758 LenP2D= 27364. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.25D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1214.45952803615 -1214.03556208904 0.423965947106 -1211.87765828142 2.157903807616 -1212.56752108084 -0.689862799414 -1214.60636257854 -2.038841497699 -1212.56410767948 2.042254899054 -1214.83310194788 -2.268994268396 -1213.58926463968 1.243837308202 -1214.96975556041 -1.380490920737 -1215.13689733088 -0.167141770462 -1215.14303694569 -0.006139614812 -1215.14878502743 -0.005748081745 -1215.14993583113 -0.001150803701 -1215.15080842210 -0.000872590966 -1215.15114110590 -0.000332683802 -1215.15132498608 -0.000183880174 -1215.15137377289 -0.000048786812 -1215.15137655977 -0.000002786884 -1215.15123670915 0.000139850626 -1215.15123667710 0.000000032048 -1215.15123672594 -0.000000048838 -1215.15123702865 -0.000000302709 -1215.15123718597 -0.000000157320 -1215.15123719499 -0.000000009024 -1215.15123719612 -0.000000001131 -1215.15123719627 -0.000000000153 -1215.15123719630 -0.000000000025 -1215.15123719631 -0.000000000014 -1215.15123720 28 1.210217081338e+03 -5.699401657393e+03 1.840220057827e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301065167. IVT= 168142 IEndB= 168142 NGot= 2818572288 MDV= 2522903942 LenX= 2522903942 LenY= 2522855101 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= 24310 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 2818571724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907214. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 1.39D+03 2.00D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 4.31D+02 4.79D+00. 102 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.15D+00 1.43D-01. 102 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 8.95D-04 3.88D-03. 69 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.37D-07 5.05D-05. 13 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 9.62D-12 2.39D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 2.13D-15 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 493 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.209 23.752 191.996 -1.974 -2.726 117.273 541.431 155.124 595.863 6.162 -12.593 247.439 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1918.700S Tue Aug 8 23:58:45 2017 -88.42852 -18.99424 -18.89462 -18.89397 -14.36020 -14.33562 -14.15797 -10.18779 -10.18109 -10.12127 -10.11538 -10.11219 -10.10998 -10.10208 -10.04067 -9.98817 -9.97213 -9.95101 -8.01941 -6.03924 -6.03756 -6.03666 -1.26231 -1.17534 -1.10262 -1.02204 -1.01090 -0.95281 -0.94951 -0.88847 -0.84280 -0.82061 -0.80302 -0.76837 -0.74482 -0.73173 -0.69212 -0.66326 -0.66102 -0.65680 -0.65424 -0.61853 -0.60614 -0.60354 -0.59850 -0.58846 -0.58708 -0.57696 -0.55163 -0.54049 -0.53778 -0.53001 -0.52004 -0.50709 -0.49620 -0.49062 -0.47504 -0.46876 -0.45952 -0.43868 -0.42645 -0.40804 -0.39851 -0.39199 -0.38283 -0.37815 -0.37327 -0.36834 -0.36445 -0.35892 -0.33588 -0.31324 -0.31277 -0.22846 -0.21862 -0.21144 -0.15825 -0.14359 -0.13519 -0.11138 -0.09007 -0.08075 -0.05404 -0.04664 -0.03972 -0.02426 -0.01478 0.00140 0.00797 0.01130 0.01628 0.02489 0.02647 0.03644 0.04541 0.05798 0.06643 0.07065 0.07379 0.07736 0.08247 0.09540 0.10108 0.10638 0.10782 0.11688 0.12132 0.12973 0.13404 0.13803 0.14550 0.14990 0.15726 0.16505 0.17708 0.18347 0.19013 0.19615 0.20096 0.20299 0.21306 0.21569 0.21826 0.22077 0.23304 0.23569 0.23873 0.24193 0.25370 0.27386 0.27911 0.28303 0.29107 0.30041 0.30875 0.32595 0.33440 0.33883 0.35959 0.37762 0.38900 0.39436 0.40601 0.42040 0.42575 0.43688 0.45216 0.46979 0.48335 0.50003 0.50764 0.51993 0.54826 0.57953 0.60033 0.60796 0.63313 0.64205 0.64742 0.66381 0.68517 0.69088 0.70004 0.71721 0.73360 0.74691 0.75536 0.78717 0.80394 0.83379 0.84009 0.87021 0.87515 0.89933 0.90509 0.91124 0.92159 0.92817 0.95507 0.95949 0.98060 0.98683 1.00917 1.01863 1.03857 1.06021 1.08590 1.11567 1.13614 1.15860 1.16608 1.18253 1.25139 1.26248 1.30389 1.31456 1.44360 1.59304 4.93895 4.99857 5.04725 7.25441 22.05915 22.33587 22.35361 22.38976 22.39252 22.43793 22.49013 22.50572 22.55970 22.57667 22.58414 31.04141 31.30331 31.30973 41.30842 41.31552 41.35904 191.49854 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 S O O O N N N 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 0.935470 -0.502176 -0.485577 -0.232640 -0.472328 0.033656 0.162139 -0.369483 -0.426678 -0.328702 -0.018225 -0.676082 -0.325533 -0.171920 0.299816 -0.265288 0.237751 -0.518147 0.225347 0.207845 0.268255 0.263822 0.196268 0.224147 0.329550 0.214728 0.232537 0.211127 0.336372 0.308645 0.298243 0.261043 0.259297 0.286719 1.00000 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 S O O O N N N C C C C C C C C C C C 0.935470 -0.502176 -0.485577 -0.232640 -0.142778 0.033656 0.162139 0.063710 0.105399 0.091713 -0.018225 -0.017689 0.010839 0.136724 0.299816 0.032955 0.237751 0.288912 1.00000 4.71296350e+00 -2.71002785e-01 1.55529687e+00 3.03209310e+02 2.37515131e+01 1.91995577e+02 -1.97414940e+00 -2.72603700e+00 1.17272931e+02 -10.9654 -6.3101 0.0010 0.0013 0.0015 0.9394 19.9823 28.2770 31.1704 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 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 19.6005 28.2553 31.0090 65.1059 78.4204 90.0410 98.2514 115.4883 123.6263 128.4467 167.0006 184.6555 189.0506 208.9139 213.9306 225.1297 228.2903 264.4355 299.4665 319.2289 344.4269 356.2615 390.1140 396.3247 414.2903 438.2352 464.7329 497.6207 504.4296 587.9463 595.2675 617.3800 717.7279 737.6732 738.4512 781.8656 802.3889 812.5754 826.1284 836.1295 846.2935 914.6049 923.4776 935.3755 941.8955 966.0890 984.6424 1025.5478 1056.2213 1070.2758 1107.0977 1110.3255 1121.7004 1132.2399 1149.5779 1186.5460 1211.9815 1241.3885 1243.6267 1280.5807 1286.4890 1306.7490 1312.3740 1359.1380 1370.9031 1371.0632 1396.7513 1397.1969 1427.8168 1436.6388 1456.1500 1458.8942 1471.0688 1472.0465 1474.5671 1479.6058 1487.0202 1547.3841 1586.9865 2093.1874 2964.2444 2969.7364 2982.0278 2991.4792 3007.8253 3016.2789 3038.0217 3052.9647 3077.2458 3088.5050 3120.4896 3148.7415 3156.2035 3172.1869 3188.7320 3333.7697 4.0557 5.9085 4.8472 4.4729 1.6055 4.7952 4.9494 3.5657 4.6436 5.9881 4.0872 1.3624 3.3806 6.7266 6.2813 1.1479 4.2577 2.9020 3.9992 4.6300 4.0929 5.2994 4.3772 6.8985 7.1205 7.7517 5.5795 2.6360 3.4287 5.3540 6.0432 7.2699 5.2891 3.5365 1.1366 6.6969 2.2096 2.2504 7.1674 1.4843 1.4428 1.7379 2.5751 1.7710 8.3691 1.8294 1.4053 3.6269 2.0692 2.4051 2.1430 1.2469 1.6211 2.5908 1.4758 1.6470 1.3288 1.2865 1.5381 2.1965 1.1958 1.1480 1.2433 1.5142 1.2274 3.8228 9.3679 1.2130 1.2960 1.0677 1.0801 1.0667 1.0490 2.2682 1.0484 1.0416 1.0889 6.7977 6.9137 13.9012 1.0618 1.0636 1.0363 1.0618 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