Gaussian 09 GINC-KIMIK2025 CBGUSER 000269557 EM64L-G09RevD.01 27-Feb-2018 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 298.20719999999983 0 1 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21374.inp" -scrdir="/scratch/" chk=000269557.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 000269557 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 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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 R36 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 9 10 11 12 12 14 13 15 15 8 8 21 10 11 22 12 23 13 24 25 26 27 28 29 30 16 17 18 19 31 20 32 21 33 21 34 1.8386 1.8314 1.455 1.4446 1.4281 1.4442 1.4553 1.3794 1.2076 1.2187 1.2189 1.4887 1.5157 1.5222 1.0911 1.5232 1.091 1.5368 1.1122 1.1024 1.1089 1.1045 1.0964 1.0936 1.0954 1.4904 1.4039 1.4022 1.3957 1.096 1.3962 1.0954 1.4017 1.0965 1.4016 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 12 13 6 6 7 1 1 10 10 11 1 1 9 9 12 2 2 2 9 9 13 2 2 2 3 3 10 4 4 4 11 11 26 3 3 3 28 28 29 4 4 5 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 2 3 4 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 12 14 15 7 21 21 11 22 11 22 22 12 23 12 23 23 9 13 24 13 24 24 3 10 25 10 25 25 11 26 27 26 27 27 28 29 30 29 30 30 5 16 16 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 110.5988 114.4182 117.6071 125.2482 117.3908 117.361 113.8369 119.3349 106.8814 123.2981 117.4758 112.483 120.7614 106.2388 123.5668 117.3573 105.7169 106.2366 104.5476 112.0299 114.9387 112.4397 108.2948 106.4868 105.2212 104.3981 112.7023 119.2402 110.1377 102.2285 109.9621 112.3115 111.3295 110.511 102.6715 109.9973 110.1259 111.0263 111.2159 111.4692 121.8939 110.0632 128.042 117.7736 121.3453 120.8806 119.7371 119.7819 120.4808 119.7089 119.8676 120.4235 118.939 120.9781 120.0829 118.9879 120.9741 120.038 119.1365 119.1172 121.7464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 12 12 12 11 11 11 14 14 14 12 12 12 15 15 15 13 13 6 6 7 7 11 11 22 22 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 23 23 23 2 2 2 9 9 9 24 24 24 4 4 5 5 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 12 12 12 12 12 12 14 14 14 13 13 13 15 15 21 21 21 21 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 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 21 21 21 21 21 21 21 21 9 13 24 3 10 25 2 10 25 28 29 30 11 26 27 5 16 19 20 19 20 12 23 12 23 2 13 24 2 13 24 2 13 24 2 3 25 2 3 25 2 3 25 4 26 27 4 26 27 4 26 27 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 8 20 8 20 8 19 8 19 20.5639 -98.632 142.2698 91.8374 -19.9384 -147.4171 67.6283 -179.201 -48.3521 -174.2076 67.5521 -55.6897 77.7127 -162.7346 -45.3372 -2.191 178.1356 0.063 -179.9012 -179.9304 0.1055 1.1786 -138.9687 142.0909 1.9436 57.2212 172.5117 -57.5267 -12.7644 102.5261 -127.5123 -156.3234 -41.033 88.9287 -59.1248 -173.5788 59.5258 10.9662 -103.4877 129.6168 154.0108 39.5569 -87.3386 174.9895 61.7648 -62.7648 60.0162 -53.2085 -177.738 -71.2248 175.5506 51.021 174.2144 -6.0489 -5.4336 174.3031 179.8514 -0.0143 0.1135 -179.7523 -179.8266 0.1451 -0.0981 179.8737 -0.0463 179.996 179.8185 -0.1392 0.0163 -179.9958 -179.9553 0.0326 -179.9985 -0.0353 -0.0404 179.9228 -179.9863 0.0505 0.0257 -179.9376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 204 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= 12246 NPrTT= 62607 LenC2= 9884 LenP2D= 31290. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.74D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00459 0.00521 0.00847 0.00880 0.01059 0.01184 0.01322 0.01603 0.01715 0.01980 0.02053 0.02076 0.02086 0.02099 0.02106 0.02111 0.02114 0.02375 0.02510 0.04074 0.05101 0.05213 0.05468 0.05613 0.05930 0.07387 0.07712 0.08911 0.09667 0.10082 0.10578 0.10957 0.11225 0.11423 0.11636 0.13616 0.13901 0.15503 0.15591 0.15997 0.15998 0.16000 0.16010 0.16035 0.16224 0.17318 0.19765 0.20582 0.21123 0.21991 0.22374 0.23046 0.24131 0.24850 0.24990 0.25000 0.25003 0.25006 0.25134 0.25517 0.26648 0.27808 0.28241 0.28905 0.30093 0.31743 0.32370 0.32750 0.33190 0.33459 0.33701 0.34075 0.34093 0.34127 0.34159 0.34201 0.34261 0.34371 0.34687 0.34709 0.35976 0.37489 0.38144 0.39461 0.41252 0.41577 0.41849 0.45214 0.45572 0.45732 0.46656 0.50167 0.84856 0.95934 1.00510 RFO step: Lambda=-1.08819011D-07. 1 2 3 0.00264334 0.00000308 0.00000000 0.00000203 0.00000056 0.00000056 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 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 3.63367 3.61190 2.81430 2.79103 2.74626 2.78555 2.81812 2.64413 2.36931 2.43771 2.43818 2.81342 2.84099 2.88352 2.06449 2.88046 2.06247 2.92179 2.08206 2.09019 2.07975 2.08380 2.07917 2.09496 2.08879 2.82630 2.68238 2.68216 2.65761 2.06787 2.65946 2.06469 2.66892 2.06506 2.66844 2.06509 1.89570 1.97098 2.03123 2.16910 2.05709 2.05700 2.01469 2.00993 1.87687 2.13054 2.08076 2.01285 2.02854 1.86766 2.14461 2.06089 1.83570 1.89358 1.85595 1.95512 1.98852 1.92760 1.96347 1.84746 1.84008 1.84258 1.94077 2.03044 1.92566 1.83157 1.91219 1.94112 1.90960 1.94255 1.84635 1.93214 1.93476 1.91491 1.92413 1.91082 2.15168 1.95171 2.17977 2.05482 2.12952 2.09884 2.09873 2.07159 2.11287 2.09549 2.08313 2.10456 2.06689 2.12928 2.08702 2.06946 2.12836 2.08537 2.07357 2.07265 2.13697 0.41396 -1.68087 2.52875 1.58534 -0.41853 -2.57982 1.21294 -3.06342 -0.84657 3.12800 1.05467 -1.06942 1.51365 -2.67704 -0.58979 -0.01429 3.12047 0.00084 -3.13969 -3.14120 0.00145 -0.00349 -2.47512 2.49819 0.02656 1.00758 3.06117 -1.01804 -0.24532 1.80827 -2.27093 -2.76847 -0.71488 1.48910 -1.01078 -3.09605 1.02582 0.25393 -1.83134 2.29052 2.76312 0.67785 -1.48347 -3.13609 1.12201 -1.03110 1.12839 -0.89669 -3.04980 -1.10832 -3.13340 0.99668 3.12594 -0.01872 -0.02262 3.11591 3.13834 -0.00176 -0.00025 -3.14034 -3.13814 -0.00148 0.00031 3.13697 0.00024 -3.14106 3.14030 -0.00100 -0.00038 3.14060 -3.13698 0.00400 -3.14082 -0.00032 0.00049 3.14098 3.14088 0.00039 -0.00011 -3.14060 -0.00001 0.00000 -0.00003 0.00005 -0.00006 -0.00002 0.00001 0.00008 0.00008 0.00006 0.00007 0.00011 0.00001 0.00003 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00006 -0.00018 0.00005 -0.00017 -0.00006 0.00000 0.00008 -0.00004 -0.00010 -0.00009 0.00019 0.00001 0.00013 0.00004 0.00014 0.00003 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00008 0.00005 0.00012 0.00003 0.00002 0.00005 -0.00001 0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00000 -0.00007 -0.00001 -0.00011 0.00013 -0.00007 -0.00006 0.00004 0.00006 -0.00006 0.00001 -0.00004 0.00005 0.00009 -0.00005 0.00004 -0.00007 0.00010 0.00013 0.00007 -0.00007 -0.00019 -0.00001 0.00011 0.00003 -0.00010 0.00014 0.00002 -0.00019 -0.00032 0.00023 0.00009 0.00002 -0.00003 0.00000 0.00016 0.00005 0.00005 -0.00005 -0.00003 -0.00017 0.00013 -0.00004 -0.00010 -0.00006 0.00010 -0.00004 0.00003 0.00004 -0.00007 0.00001 0.00003 -0.00004 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00012 0.00008 -0.00002 0.00014 -0.00010 0.00015 -0.00002 0.00016 0.00003 -0.00146 -0.00153 -0.00138 0.00173 0.00173 0.00191 -0.00017 -0.00001 0.00021 0.00021 0.00022 0.00023 0.00001 0.00015 -0.00015 0.00000 -0.00007 0.00011 -0.00012 -0.00009 0.00009 -0.00014 0.00004 0.00022 -0.00001 0.00010 -0.00011 -0.00011 0.00005 -0.00015 -0.00016 -0.00004 -0.00024 -0.00025 0.00015 0.00004 0.00004 -0.00002 -0.00012 -0.00012 0.00030 0.00019 0.00019 -0.00003 0.00001 0.00014 0.00018 0.00007 0.00004 0.00003 0.00000 -0.00004 -0.00004 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00004 -0.00002 0.00002 -0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00002 0.00001 -0.00004 -0.00005 0.00014 -0.00014 -0.00008 0.00002 0.00010 0.00004 0.00006 0.00006 0.00023 0.00001 -0.00001 -0.00003 -0.00006 -0.00001 0.00006 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00007 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00018 0.00006 0.00012 -0.00012 0.00007 0.00005 0.00007 0.00003 -0.00002 0.00012 -0.00011 -0.00007 -0.00001 0.00016 0.00008 -0.00010 -0.00011 0.00021 0.00012 -0.00009 -0.00005 -0.00005 0.00002 -0.00021 0.00014 -0.00006 0.00011 -0.00001 -0.00011 -0.00002 -0.00001 0.00004 0.00008 0.00001 -0.00008 0.00005 0.00001 0.00002 0.00005 -0.00005 -0.00002 -0.00005 0.00007 0.00003 -0.00008 0.00005 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00006 0.00002 0.00004 -0.00003 -0.00006 0.00009 0.00010 0.00016 0.00005 -0.00013 0.00005 0.00011 0.00045 0.00017 0.00018 -0.00101 -0.00102 -0.00099 0.00187 0.00185 0.00184 0.00024 0.00015 -0.00015 -0.00014 0.00002 0.00002 0.00021 0.00006 0.00014 -0.00001 -0.00019 -0.00005 -0.00024 -0.00017 -0.00003 -0.00022 -0.00020 -0.00006 -0.00025 -0.00026 -0.00015 -0.00024 -0.00019 -0.00009 -0.00018 0.00002 0.00013 0.00004 -0.00011 -0.00005 -0.00015 -0.00006 0.00001 -0.00009 0.00012 0.00019 0.00009 0.00017 0.00013 0.00009 0.00004 -0.00012 -0.00003 -0.00008 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00012 0.00003 0.00003 -0.00006 0.00008 0.00000 0.00009 0.00000 -0.00006 -0.00006 0.00003 0.00003 -0.00004 -0.00004 0.00004 0.00004 -0.00002 0.00002 -0.00023 0.00020 -0.00032 -0.00014 0.00002 0.00018 0.00000 -0.00004 -0.00003 0.00042 0.00002 0.00012 0.00001 0.00008 0.00002 0.00004 0.00003 0.00006 0.00001 -0.00002 0.00000 0.00008 0.00004 0.00006 0.00002 -0.00001 0.00006 0.00000 0.00004 0.00001 -0.00004 -0.00002 -0.00005 -0.00001 0.00010 0.00005 0.00002 0.00002 -0.00001 -0.00001 0.00011 0.00009 -0.00008 0.00012 -0.00015 -0.00002 0.00008 0.00011 0.00011 -0.00017 -0.00001 0.00033 0.00019 -0.00015 -0.00024 -0.00006 0.00013 -0.00018 0.00004 0.00008 0.00013 -0.00020 -0.00042 0.00021 0.00008 0.00006 0.00005 0.00001 0.00009 0.00009 0.00006 -0.00003 0.00002 -0.00022 0.00012 -0.00009 -0.00002 -0.00003 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00002 -0.00003 -0.00008 -0.00001 0.00008 -0.00006 -0.00002 0.00008 -0.00004 -0.00008 0.00011 0.00022 0.00023 0.00003 0.00001 -0.00005 0.00026 0.00043 0.00033 0.00022 -0.00248 -0.00254 -0.00237 0.00360 0.00358 0.00375 0.00006 0.00014 0.00006 0.00007 0.00024 0.00025 0.00022 0.00021 -0.00001 -0.00002 -0.00026 0.00005 -0.00036 -0.00026 0.00005 -0.00036 -0.00016 0.00016 -0.00026 -0.00016 -0.00026 -0.00035 -0.00014 -0.00024 -0.00033 -0.00001 -0.00011 -0.00021 0.00003 -0.00001 -0.00010 -0.00007 -0.00011 -0.00021 0.00042 0.00038 0.00028 0.00014 0.00014 0.00023 0.00023 -0.00004 0.00001 -0.00004 0.00001 -0.00002 -0.00003 -0.00003 -0.00003 0.00008 0.00003 0.00002 -0.00002 0.00006 0.00002 0.00007 0.00002 -0.00004 -0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00002 3.63364 3.61192 2.81407 2.79123 2.74595 2.78541 2.81814 2.64430 2.36931 2.43767 2.43814 2.81384 2.84101 2.88364 2.06449 2.88054 2.06249 2.92184 2.08209 2.09024 2.07975 2.08378 2.07916 2.09505 2.08884 2.82635 2.68240 2.68216 2.65767 2.06787 2.65950 2.06470 2.66888 2.06504 2.66839 2.06508 1.89580 1.97103 2.03125 2.16911 2.05708 2.05699 2.01480 2.01002 1.87679 2.13067 2.08061 2.01283 2.02862 1.86777 2.14473 2.06073 1.83569 1.89392 1.85614 1.95497 1.98828 1.92754 1.96360 1.84728 1.84011 1.84267 1.94090 2.03024 1.92524 1.83179 1.91227 1.94118 1.90966 1.94256 1.84644 1.93224 1.93482 1.91487 1.92415 1.91060 2.15180 1.95162 2.17975 2.05479 2.12954 2.09885 2.09874 2.07162 2.11283 2.09550 2.08315 2.10453 2.06681 2.12927 2.08711 2.06940 2.12834 2.08545 2.07354 2.07257 2.13708 0.41418 -1.68064 2.52878 1.58535 -0.41858 -2.57956 1.21337 -3.06309 -0.84635 3.12552 1.05213 -1.07179 1.51725 -2.67346 -0.58604 -0.01423 3.12061 0.00091 -3.13962 -3.14096 0.00170 -0.00328 -2.47491 2.49818 0.02654 1.00732 3.06122 -1.01839 -0.24558 1.80833 -2.27129 -2.76863 -0.71472 1.48885 -1.01093 -3.09631 1.02546 0.25379 -1.83158 2.29019 2.76311 0.67774 -1.48368 -3.13606 1.12201 -1.03120 1.12832 -0.89680 -3.05001 -1.10790 -3.13302 0.99696 3.12608 -0.01858 -0.02239 3.11614 3.13829 -0.00175 -0.00029 -3.14033 -3.13816 -0.00151 0.00029 3.13694 0.00032 -3.14102 3.14033 -0.00102 -0.00032 3.14061 -3.13691 0.00402 -3.14085 -0.00037 0.00050 3.14098 3.14085 0.00037 -0.00010 -3.14058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000018 0.009213 0.002643 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.044389e-07 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 R36 1 1 2 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 9 10 11 12 12 14 13 15 15 8 8 21 10 11 22 12 23 13 24 25 26 27 28 29 30 16 17 18 19 31 20 32 21 33 21 34 1.9229 1.9113 1.4893 1.477 1.4533 1.474 1.4913 1.3992 1.2538 1.29 1.2902 1.4888 1.5034 1.5259 1.0925 1.5243 1.0914 1.5461 1.1018 1.1061 1.1006 1.1027 1.1002 1.1086 1.1053 1.4956 1.4195 1.4193 1.4063 1.0943 1.4073 1.0926 1.4123 1.0928 1.4121 1.0928 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 11 12 13 6 6 7 1 1 10 10 11 1 1 9 9 12 2 2 2 9 9 13 2 2 2 3 3 10 4 4 4 11 11 26 3 3 3 28 28 29 4 4 5 15 15 17 16 16 19 16 16 20 17 17 21 18 18 21 8 8 19 2 3 4 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 12 14 15 7 21 21 11 22 11 22 22 12 23 12 23 23 9 13 24 13 24 24 3 10 25 10 25 25 11 26 27 26 27 27 28 29 30 29 30 30 5 16 16 17 18 18 19 31 31 20 32 32 21 33 33 21 34 34 19 20 20 108.6156 112.929 116.3808 124.28 117.8623 117.8576 115.4333 115.1605 107.5368 122.0712 119.2189 115.3279 116.227 107.0092 122.8772 118.0804 105.178 108.4942 106.338 112.0203 113.9339 110.4432 112.4988 105.8514 105.4286 105.5723 111.1981 116.3358 110.3323 104.9414 109.5604 111.218 109.4122 111.2997 105.788 110.7035 110.8534 109.716 110.2445 109.4819 123.2821 111.8249 124.8917 117.7326 122.0123 120.2548 120.2482 118.6933 121.0585 120.0629 119.3543 120.5822 118.424 121.9985 119.5775 118.5711 121.946 119.4829 118.807 118.7539 122.4391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 12 12 12 11 11 11 14 14 14 12 12 12 15 15 15 13 13 6 6 7 7 11 11 22 22 1 1 1 10 10 10 22 22 22 1 1 1 9 9 9 23 23 23 2 2 2 9 9 9 24 24 24 4 4 5 5 15 15 18 18 15 15 17 17 16 16 31 31 16 16 32 32 17 17 33 33 18 18 34 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 12 12 12 12 12 12 14 14 14 13 13 13 15 15 21 21 21 21 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 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 21 21 21 21 21 21 21 9 13 24 3 10 25 2 10 25 28 29 30 11 26 27 5 16 19 20 19 20 12 23 12 23 2 13 24 2 13 24 2 13 24 2 3 25 2 3 25 2 3 25 4 26 27 4 26 27 4 26 27 17 18 17 18 19 31 19 31 20 32 20 32 21 33 21 33 21 34 21 34 8 20 8 20 8 19 8 23.7183 -96.307 144.8868 90.8335 -23.9798 -147.8126 69.4963 -175.5213 -48.5048 179.2213 60.4283 -61.2732 86.7257 -153.3831 -33.7926 -0.819 178.7896 0.0483 -179.8909 -179.9777 0.0831 -0.2001 -141.8139 143.1356 1.5218 57.73 175.3919 -58.3292 -14.0556 103.6064 -130.1147 -158.6214 -40.9595 85.3194 -57.9132 -177.3905 58.775 14.549 -104.9283 131.2372 158.3153 38.838 -84.9965 -179.6848 64.2866 -59.0777 64.6521 -51.3765 -174.7408 -63.5018 -179.5303 57.1053 179.103 -1.0726 -1.2959 178.5285 179.8136 -0.1006 -0.0141 -179.9282 -179.8021 -0.0848 0.018 179.7353 0.014 -179.9692 179.9261 -0.0571 -0.0217 179.943 -179.7355 0.2292 -179.9555 -0.0186 0.0282 179.9651 179.9594 0.0225 -0.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.20719999999983 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.051549 0.000000 4.009784 2.328395 0.000000 4.716782 3.687526 4.457869 0.000000 5.437592 4.247702 5.859774 2.263057 0.000000 10.422333 10.644988 11.541104 7.204539 7.024769 0.000000 10.100319 10.383982 10.853426 6.824690 7.329958 2.164534 0.000000 9.704869 9.908633 10.623178 6.382614 6.542773 1.218659 1.218856 0.000000 1.838639 2.373602 3.204644 2.955850 4.124850 9.198652 8.758819 8.394734 0.000000 1.831422 2.378208 2.332653 4.146190 5.449411 10.609122 10.015102 9.747943 1.515684 0.000000 2.821326 1.454982 3.097536 2.453548 3.122254 9.218559 8.987351 8.490059 1.522206 2.440160 0.000000 2.794234 1.444596 1.428074 4.403622 5.447424 11.362394 10.869302 10.531177 2.430761 1.523187 2.383861 0.000000 4.205293 2.393598 3.261654 1.455324 2.705181 8.628970 8.275218 7.832234 2.536530 3.387473 1.536847 3.214166 0.000000 5.200515 2.894958 1.444197 5.249545 6.391307 12.430902 11.807775 11.539595 4.452040 3.682966 3.953904 2.414598 3.908538 0.000000 5.327212 4.413437 5.632636 1.379429 1.207616 6.394157 6.408675 5.748866 3.787536 5.153566 3.115935 5.381358 2.425156 6.328132 0.000000 6.241529 5.782009 6.793495 2.352570 2.428530 4.940061 4.938891 4.259036 4.733196 6.143497 4.410267 6.607727 3.716401 7.588673 1.490373 0.000000 7.118211 6.786922 8.043073 3.643758 2.905177 4.129838 4.725684 3.769614 5.803608 7.278245 5.421316 7.732074 4.891226 8.797895 2.478297 1.403862 0.000000 6.577038 6.316363 6.880876 2.697992 3.659270 4.726706 4.129388 3.770162 4.980426 6.260236 4.966523 6.888494 4.146532 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4.971881 6.377628 4.520417 6.778745 3.778190 7.864242 1.495612 0.000000 7.534632 6.917122 8.280650 3.700275 2.882494 4.179448 4.803306 3.780697 6.153427 7.598596 5.586276 7.937642 4.947588 9.026077 2.495499 1.419453 0.000000 6.692390 6.457475 7.194892 2.769935 3.711201 4.805550 4.179316 3.782180 5.111305 6.445249 5.035102 7.071345 4.259879 8.171891 2.549894 1.419340 2.461617 0.000000 8.569694 8.224171 9.481055 4.848285 4.288192 2.773915 3.652587 2.497516 7.236256 8.695774 6.842240 9.166803 6.203497 10.292258 3.797254 2.450275 1.406345 2.843046 0.000000 7.835302 7.839580 8.543892 4.177245 4.886804 3.651699 2.772675 2.496617 6.368564 7.702645 6.397681 8.423768 5.667057 9.548022 3.832879 2.448747 2.839538 1.407325 2.475510 0.000000 8.679177 8.601208 9.570722 5.008766 5.088586 2.382368 2.382515 1.488798 7.302409 8.715709 7.161377 9.354791 6.475742 10.498758 4.288589 2.793692 2.421432 2.423907 1.412329 1.412077 0.000000 2.584011 3.394904 3.955518 2.758475 4.513082 8.820326 8.069622 7.833880 1.092480 2.279879 2.269218 3.396822 2.804142 5.304614 3.788267 4.456962 5.703396 4.344209 6.646125 5.516880 6.540892 0.000000 2.586146 3.383652 2.585126 4.816350 6.556503 11.430570 10.519321 10.392011 2.287523 1.091413 3.403655 2.254050 4.110439 4.006808 6.039515 6.942020 8.235606 6.802115 9.246790 7.989241 9.113146 2.676056 0.000000 3.166345 2.086859 4.200924 2.780523 2.873142 9.060835 9.005684 8.372367 2.215024 3.288496 1.101779 3.264048 2.189631 4.973571 3.040712 4.307567 5.155093 5.052168 6.439700 6.357213 6.929401 2.836787 4.304187 0.000000 3.196167 2.067367 2.120812 5.537204 6.440080 12.643036 12.170802 11.776790 3.309674 2.245599 3.274607 1.106079 4.251040 2.635152 6.462639 7.759472 8.857699 8.114254 10.111416 9.463566 10.356194 4.324285 2.852669 3.931296 0.000000 4.567688 2.762460 2.748319 2.069172 3.761762 9.326702 8.755903 8.392578 2.752258 3.237963 2.198517 3.072291 1.100556 3.547824 3.290852 4.434047 5.708929 4.633088 6.875363 6.006814 6.973491 2.932678 3.696100 3.108415 4.134922 0.000000 5.093280 2.693548 3.811256 2.130959 2.436650 8.995223 8.878694 8.263697 3.490935 4.244664 2.177112 3.745321 1.102699 4.170522 2.578239 4.019659 4.986885 4.757357 6.321602 6.141181 6.782923 3.862826 5.014543 2.501914 4.609143 1.819018 0.000000 6.193476 3.974508 2.065403 5.879837 7.075900 13.104550 12.453217 12.159701 5.227137 4.434735 4.853499 3.349600 4.582206 1.100247 6.967753 8.218382 9.421452 8.414782 10.638029 9.752858 10.760411 5.844587 4.509769 5.797921 3.639743 3.826790 4.646227 0.000000 5.520878 3.463725 2.134777 6.442456 7.373199 13.780626 13.256987 12.887260 5.086691 4.067234 4.734691 2.722538 5.013054 1.108608 7.434280 8.790529 9.927230 9.126249 11.213045 10.506860 11.447895 5.946339 4.312683 5.535360 2.447117 4.546064 5.073862 1.806249 0.000000 5.549226 2.727184 2.134153 5.187163 5.871366 12.432567 12.072617 11.607356 4.628440 4.122594 3.821627 2.729891 3.725979 1.105342 6.033674 7.435275 8.493439 7.914006 9.809567 9.309885 10.146761 5.428804 4.626311 4.556292 2.973057 3.381667 3.519228 1.809410 1.807802 0.000000 7.673826 6.816714 8.403805 4.038490 2.538684 4.857901 5.784682 4.676139 6.384745 7.808054 5.604691 7.983577 5.051160 9.024643 2.665770 2.168821 1.094270 3.442909 2.182459 3.933449 3.425832 6.108861 8.554187 5.024252 8.827566 5.931143 4.888916 9.486931 9.881211 8.383833 0.000000 6.160118 5.984094 6.419658 2.405224 4.017673 5.780541 4.848187 4.670230 4.497062 5.709964 4.608309 6.404864 3.804513 7.468079 2.765859 2.174548 3.446017 1.092587 3.935474 2.176906 3.423067 3.657415 5.947675 4.849913 7.477564 3.962328 4.480807 7.653450 8.425362 7.330596 4.334055 0.000000 9.436296 9.072698 10.449961 5.836855 4.973576 2.427627 3.973131 2.692515 8.184757 9.659118 7.725249 10.089134 7.132425 11.212711 4.685258 3.453635 2.191049 3.935357 1.092781 3.453731 2.170819 7.639101 10.252870 7.227274 10.999103 7.857351 7.159052 11.583067 12.118215 10.673282 2.549976 5.027893 0.000000 8.244099 8.456713 8.924190 4.844840 5.862176 3.969984 2.423759 2.689488 6.806879 8.049733 7.027715 8.883907 6.303502 9.994545 4.736669 3.452317 3.931833 2.191407 3.453109 1.092799 2.169585 5.857977 8.196496 7.099405 9.939693 6.492938 6.879628 10.128298 10.955270 9.859628 5.025928 2.541465 4.335238 0.000000 0.6702619 0.0947729 0.0912180 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= 228 230 230 230 230 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 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= 12246 NPrTT= 62607 LenC2= 9752 LenP2D= 30759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.15D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1405.46346847393 -1404.90371519971 0.559753274224 -1403.87698133979 1.026733859916 -1405.59161342634 -1.714632086543 -1405.84976390481 -0.258150478477 -1405.86602579174 -0.016261886926 -1405.88375316949 -0.017727377747 -1405.88585388530 -0.002100715816 -1405.88607353478 -0.000219649480 -1405.88622818953 -0.000154654745 -1405.88630735074 -0.000079161214 -1405.88632812065 -0.000020769907 -1405.88633528677 -0.000007166125 -1405.88623569739 0.000099589387 -1405.88623558557 0.000000111812 -1405.88623617503 -0.000000589457 -1405.88623626517 -0.000000090141 -1405.88623629532 -0.000000030147 -1405.88623630146 -0.000000006144 -1405.88623630153 -0.000000000065 -1405.88623630163 -0.000000000097 -1405.88623630167 -0.000000000043 -1405.88623630 22 1.401715251110e+03 -6.798285736324e+03 2.243743679890e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.61220958e+00 4.06867850e-01 7.19948162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 8 8 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 -0.003108401 -0.028469321 -0.034162469 -0.011720072 0.011369594 -0.021555289 0.000870057 -0.016196370 0.014601346 0.008583119 -0.009876729 0.015728029 -0.010866524 0.041724283 -0.056330896 0.067542000 0.022635172 -0.065542624 0.012520813 -0.048686251 0.082642716 -0.066856595 0.021767038 -0.014258397 0.007493778 0.012384872 0.011017379 -0.005715078 0.007589354 0.010951452 0.004687010 0.007771442 -0.003218068 0.004144011 0.001421362 0.008212199 -0.002954684 0.001562192 0.008936135 0.003758040 0.001229230 0.008306616 0.016198638 -0.033373414 0.043267551 -0.008858387 0.006196434 -0.006834064 0.000958488 0.004881052 -0.008313117 -0.005721636 -0.004673009 0.009654097 0.011692176 0.002432093 -0.008616294 0.004188228 -0.007079651 0.011332925 -0.006194911 0.002069572 -0.001498773 -0.001115664 -0.003358630 0.000586453 0.000668181 -0.001455533 -0.001238829 0.004104980 -0.003348708 0.007909777 -0.003021604 -0.005034142 0.000067045 -0.004856670 0.001174396 -0.007403198 -0.001829535 -0.000986028 -0.002338453 -0.004576200 0.006626067 0.002464975 -0.009839094 0.002393964 -0.001442855 -0.000710635 0.007036701 -0.002418022 -0.001088822 -0.000475705 0.001333416 0.001438292 0.000892657 -0.001996340 -0.000718107 -0.001194814 0.002287640 0.000904807 0.001050830 -0.002132065 0.082642716 0.019305003 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1405.91459891241 -1405.91464853929 -0.000049626887 -1405.91464795693 0.000000582362 -1405.91464886957 -0.000000912642 -1405.91464901781 -0.000000148235 -1405.91464905393 -0.000000036116 -1405.91464906463 -0.000000010705 -1405.91464906539 -0.000000000763 -1405.91464906541 -0.000000000016 -1405.91464906539 0.000000000019 -1405.91464907 10 1.400366973240e+03 -6.719900622365e+03 2.205447884484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 -88.092913 -18.834314 -18.813851 -18.813786 -18.791883 -18.789706 -18.787283 -14.224189 -10.057436 -10.019714 -9.995363 -9.983200 -9.975992 -9.967152 -9.966783 -9.965564 -9.955261 -9.954875 -9.953279 -9.951875 -9.951599 -7.692988 -5.717478 -5.711768 -5.701056 -1.123350 -1.034541 -0.991663 -0.968302 -0.957944 -0.936406 -0.836455 -0.809311 -0.768023 -0.731288 -0.724107 -0.685853 -0.666695 -0.628829 -0.600611 -0.595435 -0.576371 -0.558035 -0.546267 -0.534301 -0.511286 -0.493480 -0.486637 -0.481852 -0.469113 -0.465897 -0.450479 -0.444921 -0.437279 -0.429514 -0.424131 -0.420423 -0.418508 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-0.71817 -0.58428 0.14747 -0.31290 0.41869 0.28227 0.06178 -0.68664 -0.90162 0.54140 -0.32244 -0.33939 -0.02368 -0.94805 0.57028 0.85651 -0.26588 0.22064 -0.04999 1.70220 1.08739 0.51615 -0.20153 -0.44443 1.15009 0.69389 0.48687 -0.93824 -1.19864 -0.89487 0.55197 -0.61149 0.17115 0.99509 -2.42577 -0.18332 1.47130 -0.26374 -0.26434 2.78918 -0.17980 -0.04785 -0.01540 -0.12720 -0.04471 -0.09929 0.01407 0.01594 0.00402 -0.02009 -0.06155 -0.00258 0.05778 -0.00403 -0.00927 0.15510 0.01016 -0.08231 0.00544 -0.02602 0.02745 0.01948 0.09192 -0.06112 0.02332 0.01163 0.00490 -0.00307 0.01928 0.00121 -0.00427 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74114 1.22721 0.97928 1.00774 1.08896 0.90728 1.79562 1.80326 1.79389 0.21187 0.21060 0.21233 0.65413 0.75582 0.63181 0.56269 0.74448 0.53579 1.13247 0.85925 0.95362 0.90939 0.94737 1.20328 1.24005 0.17749 0.41179 0.40253 1.13241 0.85935 0.94604 0.90972 1.24486 1.09327 1.06999 0.40852 0.30427 0.30545 1.13239 0.85929 0.94745 0.90765 0.99210 1.22355 1.20127 0.19783 0.43126 0.39159 1.13254 0.85913 0.97654 0.86005 1.29186 1.03098 1.05012 0.42580 0.30545 0.30034 1.13277 0.85881 0.99255 0.93116 1.12386 1.10297 1.05667 0.31638 0.36283 0.31983 1.13277 0.85881 0.99246 0.93081 1.35839 0.96722 0.95817 0.44357 0.28983 0.26708 1.15967 0.83046 0.89548 0.64561 0.99886 0.95779 0.95076 0.16794 0.21113 0.15416 1.17440 0.81404 0.73155 0.69390 0.90654 0.85978 0.82788 0.12178 0.10602 0.21395 1.17438 0.81402 0.73195 0.69646 0.86981 0.88236 0.84894 0.01680 0.15728 0.25888 1.17448 0.81398 0.75213 0.52697 0.73749 0.85384 0.95143 0.01776 0.00676 0.18502 1.17462 0.81399 0.76886 0.50314 0.91347 0.80987 0.74640 0.15241 0.03696 0.06276 1.17445 0.81403 0.75259 0.63152 0.67104 0.94940 0.95850 0.04189 0.17038 0.17419 1.17437 0.81431 0.74939 0.66958 0.87538 0.77922 0.97492 0.15023 0.10302 0.21311 1.17460 0.81386 0.80482 0.22967 0.88469 0.78385 0.78549 0.06457 0.13181 0.11838 1.17437 0.81386 0.75733 0.48494 0.89186 0.83886 0.87030 -0.06128 0.04491 -0.05148 1.17440 0.81400 0.75501 0.57618 0.90917 0.82915 0.86772 0.02316 0.19491 0.17531 1.17439 0.81399 0.75416 0.58025 0.94113 0.81088 0.85496 0.09009 0.14744 0.14210 1.17438 0.81403 0.75554 0.56665 0.95255 0.81104 0.85211 0.12945 0.15103 0.14170 1.17438 0.81404 0.75544 0.56062 0.91080 0.83514 0.86966 0.05720 0.19396 0.17217 1.17444 0.81398 0.77286 0.35973 0.78969 0.86780 0.90359 -0.07605 0.04854 -0.04416 0.50754 0.19274 0.50666 0.18354 0.51226 0.20049 0.51339 0.24317 0.51089 0.23125 0.50730 0.23155 0.51349 0.24950 0.51209 0.27492 0.51103 0.25410 0.50793 0.20909 0.51000 0.20954 0.50548 0.20157 0.50568 0.20321 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 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 0.136134 -0.237239 -0.273867 -0.284382 -0.232799 -0.197830 -0.199107 0.028151 -0.449841 -0.450893 -0.019845 0.017528 -0.337989 -0.503538 0.208264 0.236324 -0.318996 -0.309378 -0.348477 -0.343400 0.389586 0.299719 0.309800 0.287247 0.243443 0.257863 0.261144 0.237010 0.212993 0.234869 0.282985 0.280455 0.292953 0.291112 0.00000 -1.84690462e+00 4.68777792e-01 7.89293789e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6944 1.1915 2.0062 5.2423 -149.3005 -131.7226 -132.6276 1.4944 -13.9648 1.4481 -11.4169 6.1609 5.2560 1.4944 -13.9648 1.4481 -319.1160 53.5254 67.5242 30.7350 105.5821 19.7755 56.1745 16.8266 37.4440 -2.6457 -13674.7164 -1396.0854 -844.7514 -49.6200 -615.9834 -217.9997 -60.1252 -313.6386 -49.3245 -2267.5193 -2293.7631 -367.3433 73.0538 -176.8558 -53.7516 0 -1405.9146491 4.361E-9 3.526E-5 -8.4882034,4.580506,3.9076974,1.1110154,-10.382468,1.0766202 C01 [X(C13H13N1O6S1)] -1.8469046 0.4687778 0.7892938 @ 0.000005581 -0.000003467 0.000023762 0.000063549 -0.000021868 -0.000029945 0.000009272 0.000005308 -0.000055271 -0.000044175 -0.000063742 0.000022159 -0.000014674 0.000049925 -0.000061783 0.000045946 0.000011481 -0.000049249 0.000013324 -0.000051244 0.000042357 0.000050372 0.000024448 0.000034315 -0.000016943 -0.000054944 -0.000007862 0.000031961 -0.000004056 -0.000033333 -0.000038924 0.000061933 -0.000013304 -0.000068903 0.000022632 0.000126163 0.000014676 0.000015035 0.000030354 0.000036551 -0.000044640 0.000025366 0.000066798 -0.000008243 0.000017217 -0.000006436 -0.000002672 0.000000254 -0.000019868 0.000001481 -0.000007564 -0.000016945 0.000016783 -0.000009381 0.000067218 -0.000011000 -0.000003523 0.000058033 -0.000023736 0.000015679 -0.000177320 0.000045964 -0.000037166 0.000014010 0.000013347 0.000004671 -0.000018446 0.000011400 0.000018453 0.000009353 -0.000016397 0.000003070 -0.000009175 -0.000014819 -0.000005675 -0.000003587 0.000011329 -0.000000784 -0.000006305 -0.000006231 -0.000011143 -0.000009581 0.000008590 -0.000004834 -0.000016734 0.000009626 -0.000017654 -0.000004016 0.000013017 -0.000009185 -0.000001822 -0.000004100 -0.000005355 -0.000000917 0.000003015 0.000002601 -0.000009083 -0.000004689 -0.000002949 -0.000002789 0.000010533 -0.000000462 298.20719999999983 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000269557 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H13NO6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.20719999999983 0 1 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22033.inp" -scrdir="/scratch/" chk=000269557-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 000269557 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 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 31.9720718 15.9949146 15.9949146 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 0 0 0 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 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| 0.000249 0.000059 0.038390 0.014457 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.485178e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1708.1711526988 244 568 244 81 81 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 0 298.20719999999983 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.151587 0.000000 4.152178 2.436400 0.000000 4.852544 3.786163 4.640413 0.000000 5.873677 4.388327 6.028462 2.335628 0.000000 10.819642 10.847772 11.934786 7.339977 7.058438 0.000000 10.292058 10.580943 11.262868 6.948702 7.407613 2.281142 0.000000 9.962256 10.060907 10.973392 6.462578 6.549718 1.289980 1.290227 0.000000 1.922854 2.395036 3.256629 3.035372 4.465245 9.576632 8.989354 8.656991 0.000000 1.911334 2.394710 2.371648 4.244780 5.719680 11.018946 10.314134 10.056907 1.503389 0.000000 2.923328 1.489265 3.184669 2.493353 3.345943 9.414166 9.120352 8.608245 1.525892 2.443558 0.000000 2.910205 1.476952 1.453261 4.502848 5.623327 11.669563 11.140350 10.771816 2.433982 1.524272 2.409062 0.000000 4.315661 2.463595 3.369534 1.491282 2.764945 8.780620 8.439095 7.940265 2.547164 3.409199 1.546145 3.250901 0.000000 5.346332 3.021493 1.474049 5.510792 6.545895 12.835967 12.293759 11.931921 4.539780 3.729774 4.092051 2.440067 4.105811 0.000000 5.615099 4.521701 5.808579 1.399211 1.253783 6.471965 6.490637 5.777302 4.014950 5.348179 3.238724 5.517648 2.456834 6.535625 0.000000 6.512597 5.901396 7.033599 2.398050 2.440108 5.017341 5.016151 4.282490 4.971881 6.377629 4.520418 6.778745 3.778191 7.864242 1.495612 0.000000 7.534631 6.917121 8.280649 3.700275 2.882494 4.179448 4.803306 3.780698 6.153426 7.598596 5.586275 7.937641 4.947588 9.026077 2.495499 1.419452 0.000000 6.692390 6.457475 7.194892 2.769935 3.711201 4.805550 4.179316 3.782180 5.111305 6.445249 5.035101 7.071345 4.259878 8.171890 2.549894 1.419341 2.461617 0.000000 8.569694 8.224170 9.481055 4.848285 4.288192 2.773915 3.652587 2.497516 7.236256 8.695774 6.842240 9.166802 6.203497 10.292258 3.797254 2.450275 1.406345 2.843046 0.000000 7.835302 7.839580 8.543892 4.177245 4.886804 3.651700 2.772675 2.496618 6.368563 7.702645 6.397680 8.423767 5.667057 9.548021 3.832879 2.448746 2.839538 1.407325 2.475510 0.000000 8.679177 8.601207 9.570721 5.008766 5.088586 2.382368 2.382515 1.488799 7.302408 8.715708 7.161376 9.354790 6.475741 10.498758 4.288588 2.793691 2.421431 2.423907 1.412329 1.412077 0.000000 2.584011 3.394904 3.955518 2.758475 4.513082 8.820326 8.069621 7.833880 1.092480 2.279880 2.269218 3.396822 2.804142 5.304615 3.788267 4.456963 5.703396 4.344209 6.646125 5.516880 6.540892 0.000000 2.586146 3.383652 2.585126 4.816349 6.556503 11.430570 10.519321 10.392012 2.287523 1.091412 3.403654 2.254050 4.110438 4.006808 6.039514 6.942020 8.235605 6.802114 9.246790 7.989241 9.113145 2.676055 0.000000 3.166344 2.086858 4.200924 2.780523 2.873142 9.060836 9.005684 8.372368 2.215023 3.288496 1.101779 3.264047 2.189631 4.973571 3.040712 4.307567 5.155093 5.052168 6.439701 6.357213 6.929400 2.836787 4.304186 0.000000 3.196167 2.067367 2.120812 5.537204 6.440080 12.643036 12.170801 11.776790 3.309674 2.245598 3.274607 1.106079 4.251040 2.635152 6.462638 7.759472 8.857698 8.114254 10.111416 9.463566 10.356193 4.324285 2.852669 3.931295 0.000000 4.567688 2.762460 2.748319 2.069172 3.761763 9.326703 8.755903 8.392579 2.752258 3.237963 2.198518 3.072291 1.100556 3.547824 3.290852 4.434048 5.708929 4.633088 6.875364 6.006814 6.973491 2.932679 3.696100 3.108415 4.134922 0.000000 5.093279 2.693548 3.811256 2.130958 2.436649 8.995223 8.878694 8.263697 3.490934 4.244663 2.177112 3.745321 1.102698 4.170522 2.578238 4.019659 4.986884 4.757356 6.321602 6.141180 6.782923 3.862826 5.014542 2.501914 4.609143 1.819018 0.000000 6.193476 3.974509 2.065403 5.879836 7.075900 13.104551 12.453217 12.159702 5.227137 4.434735 4.853500 3.349601 4.582206 1.100248 6.967753 8.218383 9.421452 8.414782 10.638029 9.752858 10.760410 5.844587 4.509769 5.797921 3.639744 3.826790 4.646227 0.000000 5.520877 3.463724 2.134777 6.442455 7.373198 13.780626 13.256986 12.887260 5.086691 4.067233 4.734691 2.722538 5.013053 1.108607 7.434279 8.790529 9.927229 9.126249 11.213044 10.506860 11.447894 5.946338 4.312683 5.535359 2.447116 4.546063 5.073861 1.806249 0.000000 5.549226 2.727184 2.134153 5.187162 5.871366 12.432567 12.072616 11.607356 4.628440 4.122593 3.821627 2.729891 3.725979 1.105342 6.033674 7.435276 8.493438 7.914006 9.809567 9.309885 10.146760 5.428804 4.626312 4.556291 2.973056 3.381666 3.519228 1.809411 1.807802 0.000000 7.673825 6.816713 8.403805 4.038491 2.538684 4.857901 5.784682 4.676140 6.384745 7.808054 5.604690 7.983577 5.051160 9.024643 2.665770 2.168821 1.094270 3.442910 2.182460 3.933450 3.425832 6.108861 8.554186 5.024252 8.827566 5.931143 4.888915 9.486932 9.881211 8.383833 0.000000 6.160118 5.984094 6.419657 2.405225 4.017672 5.780541 4.848187 4.670231 4.497062 5.709964 4.608308 6.404864 3.804513 7.468079 2.765859 2.174548 3.446017 1.092587 3.935474 2.176906 3.423067 3.657415 5.947675 4.849913 7.477564 3.962328 4.480806 7.653450 8.425361 7.330595 4.334055 0.000000 9.436295 9.072698 10.449961 5.836855 4.973577 2.427628 3.973132 2.692515 8.184757 9.659118 7.725249 10.089134 7.132425 11.212711 4.685258 3.453634 2.191049 3.935357 1.092781 3.453732 2.170819 7.639101 10.252870 7.227274 10.999103 7.857352 7.159052 11.583067 12.118214 10.673282 2.549976 5.027893 0.000000 8.244099 8.456712 8.924189 4.844839 5.862175 3.969984 2.423759 2.689488 6.806878 8.049733 7.027714 8.883907 6.303502 9.994545 4.736669 3.452317 3.931833 2.191407 3.453109 1.092799 2.169585 5.857977 8.196495 7.099404 9.939692 6.492938 6.879627 10.128298 10.955269 9.859628 5.025928 2.541465 4.335238 0.000000 C13H13NO6S 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 0 298.20719999999983 AuxInfo=1/0/N:14,17,18,19,20,13,16,21,11,9,10,15,12,8,5,6,7,3,4,2,1/E:(2,3)(4,5)(16,17)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,12.3,15.1,16.1,17.1/rA:34SOOOO1O1O1NCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s6s7;s1;s1s9;s2s9;s2s3s10;s4s11;s3;s4s5;s15;s16;s16;s17;s18;s8s19s20;s9;s10;s11;s12;s13;s13;s14;s14;s14;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6702620 0.0947729 0.0912180 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= 12246 NPrTT= 62607 LenC2= 9752 LenP2D= 30759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 6.15D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 228 228 228 228 228 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1405.47499212412 -1405.47950790147 -0.004515777349 -1403.20438870447 2.275119197002 -1405.62869142669 -2.424302722222 -1405.84148662910 -0.212795202405 -1405.86139582998 -0.019909200883 -1405.88553477396 -0.024138943976 -1405.91102433776 -0.025489563807 -1405.91428828107 -0.003263943306 -1405.91451108981 -0.000222808746 -1405.91456737685 -0.000056287038 -1405.91459121054 -0.000023833692 -1405.91463753460 -0.000046324053 -1405.91466211986 -0.000024585265 -1405.91466374727 -0.000001627410 -1405.91466957356 -0.000005826289 -1405.91466979694 -0.000000223376 -1405.91466949639 0.000000300549 -1405.91466975547 -0.000000259084 -1405.91467002868 -0.000000273213 -1405.91467003584 -0.000000007154 -1405.91467003647 -0.000000000638 -1405.91467003657 -0.000000000097 -1405.91467003662 -0.000000000043 -1405.91467004 24 1.400366844206e+03 -6.719900416267e+03 2.205447749325e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084228. 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= 29890 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= 1.32D-14 1.00D-09 XBig12= 5.28D+02 1.59D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 2.11D+02 2.94D+00. 102 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 1.17D+00 9.26D-02. 102 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 7.98D-04 3.04D-03. 91 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.52D-07 3.79D-05. 18 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 2.13D-11 8.55D-07. 3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 4.96D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 520 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.343 -15.914 146.409 6.582 14.564 153.666 440.107 -26.386 279.254 21.393 79.918 377.002 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2589.600S 2018-02-27T15:21:57.000+01:00 -88.09293 -18.83432 -18.81385 -18.81378 -18.79189 -18.78970 -18.78728 -14.22419 -10.05744 -10.01972 -9.99536 -9.98320 -9.97599 -9.96716 -9.96678 -9.96557 -9.95526 -9.95487 -9.95328 -9.95188 -9.95160 -7.69300 -5.71749 -5.71178 -5.70107 -1.12335 -1.03454 -0.99166 -0.96830 -0.95794 -0.93640 -0.83646 -0.80932 -0.76802 -0.73129 -0.72410 -0.68585 -0.66669 -0.62883 -0.60061 -0.59543 -0.57637 -0.55804 -0.54627 -0.53430 -0.51129 -0.49348 -0.48664 -0.48185 -0.46911 -0.46589 -0.45048 -0.44492 -0.43728 -0.42951 -0.42413 -0.42042 -0.41851 -0.41471 -0.39856 -0.38682 -0.38581 -0.37143 -0.36271 -0.35345 -0.34758 -0.33221 -0.31827 -0.30470 -0.29464 -0.29372 -0.28562 -0.28276 -0.27667 -0.27152 -0.26925 -0.25766 -0.25111 -0.24827 -0.23413 -0.20728 -0.15661 -0.10221 -0.08112 -0.05073 -0.02240 -0.02098 0.00754 0.04215 0.05145 0.06523 0.07308 0.07547 0.08592 0.08939 0.09391 0.10117 0.10635 0.11795 0.12132 0.12626 0.12738 0.13553 0.13976 0.14240 0.15765 0.16261 0.16502 0.16907 0.17048 0.17872 0.18673 0.19690 0.20114 0.21269 0.22676 0.23025 0.23832 0.24070 0.24723 0.25694 0.26427 0.27667 0.27983 0.28557 0.29231 0.29920 0.29955 0.30284 0.30800 0.31776 0.32292 0.32907 0.33093 0.33454 0.34281 0.35274 0.35389 0.36116 0.36653 0.37358 0.38730 0.38877 0.39460 0.39656 0.40693 0.41610 0.42027 0.43392 0.45098 0.45979 0.47129 0.47636 0.48137 0.49449 0.49817 0.52925 0.53185 0.54485 0.55964 0.57048 0.58360 0.59462 0.59628 0.61909 0.62940 0.64333 0.65997 0.66573 0.66757 0.67762 0.70990 0.72667 0.73996 0.74804 0.76216 0.79739 0.80655 0.81612 0.82251 0.83106 0.83234 0.84942 0.87023 0.87725 0.88797 0.90655 0.92451 0.93518 0.95297 0.96804 0.97172 1.00923 1.02013 1.02542 1.03973 1.05219 1.06541 1.09327 1.09986 1.11298 1.14547 1.17153 1.18751 1.20953 1.22587 1.24074 1.24980 1.29441 1.32845 1.36544 1.38881 1.43748 1.53112 1.66813 1.68886 1.72968 1.74118 1.76104 5.11765 5.14293 5.15087 7.34011 22.22583 22.38461 22.44884 22.47258 22.51667 22.53263 22.54133 22.54398 22.59521 22.61581 22.61913 22.68178 22.73378 31.32802 41.43524 41.49180 41.50497 41.52406 41.53358 41.54062 191.56500 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 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 0.136216 -0.237265 -0.273884 -0.284392 -0.232789 -0.197831 -0.199110 0.028144 -0.449909 -0.450767 -0.019784 0.017401 -0.337944 -0.503443 0.208192 0.236334 -0.319012 -0.309290 -0.348467 -0.343426 0.389609 0.299662 0.309782 0.287226 0.243496 0.257833 0.261138 0.236987 0.212975 0.234844 0.282980 0.280420 0.292940 0.291134 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 21 S O O O O O O N C C C C C C C C C C C C C 0.136216 -0.237265 -0.273884 -0.284392 -0.232789 -0.197831 -0.199110 0.028144 -0.150248 -0.140986 0.267442 0.260898 0.181027 0.181364 0.208192 0.236334 -0.036032 -0.028870 -0.055527 -0.052292 0.389609 0.00000 1.80481377e+00 -6.04282260e-01 7.94614312e-01 2.74342574e+02 -1.59142902e+01 1.46408581e+02 6.58206447e+00 1.45637541e+01 1.53665640e+02 -5.6060 -0.0017 -0.0015 -0.0011 1.2330 8.0127 17.0155 21.5047 28.3949 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 16.9238 21.3989 28.3446 47.2559 61.1459 70.9031 85.4046 103.1031 125.0438 141.9879 157.2102 173.8499 207.1475 224.1216 257.7845 262.5345 301.5896 311.5519 329.5287 369.7175 409.2165 415.6174 458.7246 480.3641 504.1038 512.2333 520.7988 621.2472 623.2195 651.7206 652.5279 679.1243 685.1982 723.6389 747.6160 757.8763 764.5525 797.9940 849.8206 860.0805 864.1681 873.5966 888.9995 911.2944 937.9788 968.3173 984.9651 1004.0053 1004.7857 1011.7369 1020.1632 1037.6346 1053.2167 1063.5497 1071.9504 1089.3317 1108.2888 1109.5255 1115.0153 1145.2417 1175.7899 1213.3728 1218.6199 1240.7795 1243.5755 1265.5502 1276.4327 1292.3286 1306.8421 1318.1881 1327.8270 1355.1891 1369.2558 1404.8381 1415.1544 1430.6144 1451.5363 1457.4895 1474.4111 1477.7497 1591.1806 1609.5670 1627.4649 2962.0491 3031.2382 3045.5142 3058.5533 3078.0766 3122.9405 3133.2698 3165.6649 3173.6147 3176.3377 3188.2850 3188.8817 3193.9644 6.5937 8.1375 6.2868 8.7838 5.6244 5.8475 8.9190 3.5628 3.8608 2.3925 1.6313 8.3158 5.8107 6.5376 7.4361 5.6584 7.5098 4.8939 4.1884 7.4638 2.8851 4.2538 4.2150 9.5565 7.2112 6.1002 5.9232 6.5553 7.1302 4.3814 5.7335 7.7435 3.9223 5.2363 6.4237 7.2525 5.1082 7.8615 2.5781 4.2496 1.2463 4.0490 1.6671 6.7962 1.8366 2.3332 2.6226 1.4628 2.8125 1.3692 1.5537 4.1018 3.9861 1.8034 2.7530 3.2947 1.3316 1.3952 1.2998 1.3640 1.2301 5.6768 1.2787 1.2971 4.1768 1.5521 1.5342 1.2602 1.5556 1.5156 1.5385 1.2985 7.7733 7.9624 4.6571 1.1404 1.0997 1.0507 2.3982 1.0551 8.6308 6.3915 10.1919 1.0339 1.0873 1.0578 1.1007 1.0878 1.1015 1.1092 1.0901 1.0898 1.0890 1.0959 1.0947 1.0974 0.0011 0.0022 0.0030 0.0116 0.0124 0.0173 0.0383 0.0223 0.0356 0.0284 0.0238 0.1481 0.1469 0.1935 0.2911 0.2298 0.4025 0.2799 0.2680 0.6011 0.2847 0.4329 0.5226 1.2992 1.0797 0.9430 0.9466 1.4906 1.6317 1.0964 1.4384 2.1042 1.0850 1.6155 2.1154 2.4543 1.7593 2.9496 1.0970 1.8522 0.5484 1.8206 0.7763 3.3253 0.9520 1.2889 1.4991 0.8688 1.6730 0.8257 0.9527 2.6020 2.6052 1.2019 1.8638 2.3035 0.9637 1.0119 0.9521 1.0540 1.0020 4.9243 1.1188 1.1766 3.8057 1.4646 1.4727 1.2400 1.5653 1.5516 1.5982 1.4050 8.5866 9.2586 5.4951 1.3752 1.3651 1.3150 3.0717 1.3575 12.8748 9.7560 15.9047 5.3447 5.8862 5.7805 6.0665 6.0726 6.3293 6.4160 6.4366 6.4671 6.4736 6.5635 6.5590 6.5958 0.0967 0.1666 0.1569 0.0201 1.2449 0.1466 4.1862 2.8679 2.2498 6.8252 5.3596 4.2587 6.6497 0.9106 0.3622 3.1051 7.9313 12.0320 4.6505 6.9918 0.2002 17.7839 1.2753 8.0233 1.8325 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