Gaussian 09 GINC-KIMIK2023 CBGUSER 000066236 EM64L-G09RevD.01 31-May-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 280.21509999999984 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21324.inp" -scrdir="/scratch/" chk=000066236.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 000066236 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 2 3 6 8 7 7 13 22 12 9 10 11 14 12 21 15 23 15 16 17 24 25 26 27 18 28 19 29 20 30 20 31 32 1.4569 1.4565 1.722 1.7502 1.2549 1.2549 1.4381 1.0273 1.4197 1.3948 1.395 1.3948 1.4939 1.3949 1.0862 1.3948 1.0868 1.3948 1.3898 1.3899 1.0936 1.097 1.0904 1.0871 1.3949 1.0848 1.3949 1.0866 1.3947 1.0861 1.395 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 13 4 4 5 1 1 9 8 8 11 8 8 12 9 9 15 7 7 10 6 6 16 9 9 9 24 24 25 11 11 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 8 6 8 8 13 22 22 5 12 12 9 10 10 11 14 14 12 21 21 15 23 23 10 15 15 16 17 17 24 25 26 25 26 26 12 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 118.9663 108.198 107.5905 109.6591 108.516 102.6751 118.1531 117.4813 115.4865 122.0184 118.9873 118.9943 121.1856 118.8185 119.9958 120.0068 121.339 118.6541 119.997 119.9088 120.0941 119.995 121.0029 119.002 120.0538 119.9503 119.9958 119.6403 119.6231 120.7366 111.119 110.7234 112.6054 106.0345 110.6241 105.3862 120.0096 117.9669 122.0235 119.6334 121.989 118.3422 119.6221 120.9293 119.4486 120.0012 120.0133 119.9838 120.0059 119.9961 119.998 120.0009 120.0036 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 22 22 4 4 5 5 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 21 21 9 9 23 23 7 7 10 10 6 6 17 17 6 6 16 16 13 13 28 28 13 13 29 29 16 16 30 30 17 17 31 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 13 22 13 22 13 22 9 10 9 10 9 10 16 17 16 17 10 15 10 15 11 14 11 14 12 21 12 21 15 23 15 23 24 25 26 24 25 26 7 15 7 15 12 27 12 27 11 27 11 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 32 61.3944 -152.6639 -167.3978 -21.4562 -52.1841 93.7575 175.8609 -4.0213 45.9225 -133.9597 -70.1158 110.002 -59.9966 119.9668 153.3981 -26.6384 179.908 -0.0028 -0.1111 179.9781 -179.8601 0.1251 0.0207 -179.9941 179.8681 -0.2619 -0.0156 179.8545 -0.0173 179.9303 179.9971 -0.0553 -69.5276 172.9098 55.2116 110.4578 -7.1048 -124.803 -179.9037 0.007 0.2265 -179.8628 0.0088 179.9824 -179.9399 0.0337 179.9072 -0.0653 -0.0036 -179.9761 179.9748 -2.2281 0.0117 177.8088 -179.9751 -0.0336 -0.0121 179.9295 -0.0053 179.5177 -177.8825 1.6405 0.0061 179.9933 -179.9364 0.0509 -0.0005 179.9018 -179.5238 0.3786 0.0002 -179.9022 -179.9871 0.1105 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9956 LenP2D= 32179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.19D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00107 0.00559 0.00858 0.01155 0.01428 0.01645 0.01851 0.01946 0.01993 0.02127 0.02156 0.02156 0.02157 0.02158 0.02159 0.02161 0.02161 0.02170 0.02192 0.02203 0.02212 0.02247 0.02386 0.07097 0.07337 0.09045 0.10278 0.10793 0.11846 0.12804 0.14260 0.15675 0.15923 0.15961 0.15998 0.15999 0.16002 0.16008 0.16012 0.16019 0.16232 0.16331 0.18468 0.21444 0.22001 0.22097 0.22317 0.23456 0.23676 0.24031 0.24720 0.25013 0.25034 0.25243 0.25554 0.25836 0.27828 0.29420 0.33539 0.34348 0.34499 0.34828 0.35163 0.35181 0.35236 0.35271 0.35273 0.35280 0.35396 0.36313 0.40356 0.42077 0.42353 0.42429 0.42777 0.43269 0.43514 0.46383 0.46391 0.46490 0.46516 0.46711 0.47261 0.48653 0.56282 0.58119 0.80417 0.81448 0.92829 RFO step: Lambda=-5.60534484D-08. 1 2 3 0.00223086 0.00000384 0.00000000 0.00000412 0.00000224 0.00000224 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 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 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 3.05923 3.07285 3.65667 3.64212 2.43950 2.43503 2.68843 1.95730 2.80895 2.67847 2.64661 2.68909 2.86170 2.66160 2.06901 2.65964 2.06971 2.66575 2.69052 2.69112 2.08496 2.08212 2.09473 2.06567 2.66251 2.06806 2.66540 2.07505 2.67733 2.06959 2.67386 2.07006 2.06935 2.12109 1.85871 1.83710 1.82127 1.93220 1.88188 2.03601 1.81511 2.01830 2.17286 2.05217 2.05816 2.11842 1.99153 2.17309 2.02048 2.16084 2.10176 2.04214 2.12039 2.12059 2.13034 2.06718 2.08566 2.07631 2.08165 2.12521 2.07281 2.11830 2.09134 1.94679 1.93226 1.92844 1.90293 1.88050 1.87053 2.07499 2.12537 2.08282 2.08717 2.07869 2.11724 2.09398 2.09238 2.09653 2.10508 2.08434 2.09360 2.09734 2.08956 2.09619 2.09064 2.09674 2.09579 1.21914 -2.81923 -2.80041 -0.55560 -0.74526 1.49955 3.05576 -0.06797 0.73366 -2.39008 -1.24852 1.91093 -1.15228 2.03048 2.98831 -0.11212 3.12926 -0.00895 -0.01483 3.13015 -3.10995 0.04716 0.01186 -3.11421 3.12257 -0.00649 -0.00052 -3.12958 -0.01384 3.12963 3.11280 -0.02691 -0.71086 -2.83323 1.38047 2.44694 0.32457 -1.74492 3.13543 -0.00963 -0.01870 3.11943 0.00474 -3.13890 -3.13875 0.00080 -3.13744 0.00615 0.00763 -3.13197 -3.10372 0.02387 -0.00263 3.12495 3.06900 -0.04655 -0.03100 3.13663 0.02465 -3.13675 -3.10262 0.01917 0.04279 -3.11343 -3.12491 0.00206 -0.01307 3.12384 -3.13475 0.00215 -0.02090 3.12538 3.13538 -0.00153 0.00004 -0.00001 -0.00008 0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00016 0.00012 -0.00049 0.00016 -0.00004 -0.00006 -0.00022 -0.00008 0.00012 -0.00008 0.00008 0.00008 0.00006 -0.00002 0.00003 -0.00001 0.00001 0.00003 0.00006 0.00002 -0.00001 0.00008 -0.00002 0.00002 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 0.00004 0.00001 0.00001 -0.00020 0.00043 0.00009 -0.00022 0.00021 -0.00035 0.00082 0.00027 0.00084 0.00006 -0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00003 0.00015 -0.00012 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00003 -0.00003 0.00017 -0.00005 0.00000 -0.00026 0.00015 -0.00001 0.00000 0.00000 0.00000 0.00008 -0.00007 -0.00001 -0.00005 0.00001 0.00005 -0.00005 0.00001 0.00004 0.00008 -0.00005 -0.00003 -0.00003 0.00001 0.00001 0.00071 0.00270 0.00059 0.00257 0.00056 0.00254 0.00009 0.00016 0.00013 0.00019 0.00048 0.00054 0.00181 0.00140 -0.00012 -0.00053 -0.00021 -0.00025 -0.00011 -0.00014 -0.00023 -0.00015 -0.00030 -0.00022 0.00018 0.00022 0.00024 0.00028 0.00014 0.00020 0.00006 0.00013 0.00301 0.00326 0.00331 0.00310 0.00335 0.00340 -0.00004 -0.00001 -0.00009 -0.00005 0.00007 0.00003 0.00000 -0.00004 -0.00010 -0.00006 -0.00014 -0.00010 -0.00032 -0.00067 0.00009 -0.00026 0.00052 0.00021 0.00010 -0.00021 -0.00018 -0.00011 0.00018 0.00025 -0.00019 -0.00007 0.00011 0.00023 0.00008 0.00007 0.00001 0.00000 0.00010 0.00012 -0.00002 0.00000 0.00004 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00010 0.00000 -0.00006 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00020 -0.00023 -0.00007 -0.00003 -0.00017 0.00033 -0.00049 -0.00018 -0.00051 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00004 0.00001 0.00000 0.00002 -0.00008 -0.00007 0.00025 -0.00012 0.00000 -0.00003 0.00002 -0.00005 0.00004 0.00001 0.00004 -0.00001 -0.00004 0.00003 -0.00001 -0.00002 -0.00006 0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00258 -0.00376 -0.00248 -0.00366 -0.00254 -0.00372 0.00049 0.00019 0.00041 0.00011 0.00034 0.00004 -0.00193 -0.00169 -0.00078 -0.00054 0.00015 0.00019 0.00017 0.00022 -0.00014 -0.00015 0.00019 0.00018 0.00009 -0.00007 -0.00022 -0.00039 -0.00003 -0.00019 -0.00002 -0.00019 0.00154 0.00161 0.00180 0.00153 0.00160 0.00179 0.00014 0.00009 0.00030 0.00026 -0.00008 -0.00007 0.00008 0.00009 0.00001 0.00000 0.00005 0.00004 0.00014 0.00047 -0.00010 0.00023 -0.00041 -0.00010 -0.00016 0.00015 0.00022 0.00013 -0.00012 -0.00021 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0.00007 -0.00038 -0.00030 -0.00012 -0.00004 0.00027 0.00014 0.00002 -0.00010 0.00011 0.00001 0.00004 -0.00006 0.00455 0.00488 0.00511 0.00463 0.00495 0.00519 0.00009 0.00008 0.00022 0.00021 -0.00001 -0.00005 0.00009 0.00005 -0.00010 -0.00006 -0.00009 -0.00006 -0.00018 -0.00020 -0.00002 -0.00003 0.00011 0.00012 -0.00006 -0.00005 0.00004 0.00003 0.00006 0.00004 0.00011 0.00003 0.00010 0.00002 0.00001 -0.00001 0.00002 0.00001 -0.00008 -0.00007 -0.00001 0.00001 3.05911 3.07299 3.65620 3.64222 2.43945 2.43497 2.68830 1.95723 2.80902 2.67841 2.64665 2.68916 2.86174 2.66157 2.06903 2.65963 2.06972 2.66577 2.69054 2.69114 2.08494 2.08219 2.09473 2.06567 2.66251 2.06805 2.66540 2.07505 2.67734 2.06959 2.67387 2.07007 2.06936 2.12110 1.85892 1.83712 1.82102 1.93224 1.88186 2.03635 1.81521 2.01865 2.17290 2.05214 2.05815 2.11844 1.99150 2.17310 2.02047 2.16098 2.10164 2.04216 2.12036 2.12060 2.13035 2.06718 2.08566 2.07632 2.08167 2.12519 2.07277 2.11837 2.09131 1.94696 1.93223 1.92836 1.90261 1.88091 1.87039 2.07500 2.12534 2.08285 2.08720 2.07866 2.11723 2.09397 2.09238 2.09654 2.10506 2.08434 2.09361 2.09736 2.08956 2.09617 2.09063 2.09677 2.09578 1.21728 -2.82030 -2.80230 -0.55669 -0.74724 1.49837 3.05635 -0.06762 0.73420 -2.38978 -1.24769 1.91152 -1.15240 2.03018 2.98741 -0.11319 3.12920 -0.00900 -0.01476 3.13022 -3.11033 0.04686 0.01175 -3.11426 3.12284 -0.00635 -0.00050 -3.12968 -0.01373 3.12964 3.11284 -0.02697 -0.70630 -2.82835 1.38558 2.45157 0.32952 -1.73973 3.13552 -0.00954 -0.01848 3.11964 0.00472 -3.13894 -3.13867 0.00085 -3.13753 0.00608 0.00755 -3.13202 -3.10390 0.02367 -0.00265 3.12492 3.06911 -0.04644 -0.03106 3.13658 0.02469 -3.13672 -3.10256 0.01921 0.04290 -3.11340 -3.12480 0.00209 -0.01306 3.12383 -3.13473 0.00216 -0.02098 3.12531 3.13537 -0.00152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000010 0.009248 0.002231 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.755370e-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 1 1 1 1 4 5 6 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 2 3 6 8 7 7 13 22 12 9 10 11 14 12 21 15 23 15 16 17 24 25 26 27 18 28 19 29 20 30 20 31 32 1.6189 1.6261 1.935 1.9273 1.2909 1.2886 1.4227 1.0358 1.4864 1.4174 1.4005 1.423 1.5143 1.4085 1.0949 1.4074 1.0952 1.4107 1.4238 1.4241 1.1033 1.1018 1.1085 1.0931 1.4089 1.0944 1.4105 1.0981 1.4168 1.0952 1.4149 1.0954 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 13 4 4 5 1 1 9 8 8 11 8 8 12 9 9 15 7 7 10 6 6 16 9 9 9 24 24 25 11 11 12 13 13 18 13 13 19 16 16 20 17 17 20 18 18 19 1 1 1 1 1 1 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 8 6 8 8 13 22 22 5 12 12 9 10 10 11 14 14 12 21 21 15 23 23 10 15 15 16 17 17 24 25 26 25 26 26 12 27 27 18 28 28 19 29 29 20 30 30 20 31 31 19 32 32 121.5297 106.4962 105.2583 104.3509 110.7069 107.8238 116.6548 103.9979 115.6402 124.4955 117.5806 117.9237 121.3765 114.1062 124.5087 115.7652 123.8068 120.4221 117.0061 121.4893 121.5006 122.0598 118.4407 119.4994 118.964 119.27 121.7656 118.7635 121.3698 119.8249 111.5431 110.7105 110.4915 109.03 107.745 107.1733 118.8884 121.7745 119.3371 119.586 119.1003 121.3087 119.976 119.8846 120.1226 120.612 119.424 119.9542 120.1685 119.7231 120.1031 119.785 120.1346 120.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 8 8 2 2 3 3 6 6 1 1 22 22 4 4 5 5 1 1 10 10 1 1 9 9 8 8 14 14 8 8 8 11 11 11 8 8 21 21 9 9 23 23 7 7 10 10 6 6 17 17 6 6 16 16 13 13 28 28 13 13 29 29 16 16 30 30 17 17 31 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 6 6 6 8 8 8 8 8 8 13 13 13 13 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 13 22 13 22 13 22 9 10 9 10 9 10 16 17 16 17 10 15 10 15 11 14 11 14 12 21 12 21 15 23 15 23 24 25 26 24 25 26 7 15 7 15 12 27 12 27 11 27 11 27 18 28 18 28 19 29 19 29 20 30 20 30 20 31 20 31 19 32 19 32 18 32 18 69.8518 -161.5301 -160.4517 -31.8336 -42.7003 85.9178 175.0823 -3.8945 42.0355 -136.9413 -71.5348 109.4884 -66.0206 116.3377 171.2178 -6.424 179.2935 -0.5129 -0.8494 179.3442 -178.1868 2.702 0.6798 -178.4314 178.91 -0.3718 -0.0299 -179.3117 -0.793 179.3145 178.3505 -1.542 -40.7291 -162.3319 79.0952 140.1992 18.5964 -99.9765 179.647 -0.5516 -1.0713 178.7301 0.2714 -179.8456 -179.8372 0.0458 -179.7618 0.3523 0.4374 -179.4485 -177.8299 1.3674 -0.1508 179.0465 175.8409 -2.6674 -1.7762 179.7155 1.4123 -179.7223 -177.7668 1.0985 2.4514 -178.3866 -179.0439 0.1181 -0.7487 178.9827 -179.6081 0.1233 -1.1973 179.0711 179.6439 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.456865 0.000000 1.456470 2.509780 0.000000 6.275648 6.297403 7.183314 0.000000 5.230809 4.796458 6.312398 2.195288 0.000000 1.722021 2.579688 2.602731 7.042607 6.108964 0.000000 5.147428 5.066772 6.128229 1.254868 1.254901 5.978799 0.000000 1.750153 2.593572 2.608321 4.721567 4.123024 2.711269 3.714544 0.000000 2.745319 3.891277 3.106832 4.940445 4.941790 3.317651 4.209453 1.394843 0.000000 2.713429 2.869161 3.750793 3.570282 2.728834 3.682868 2.438270 1.394974 2.416002 0.000000 4.038516 5.006274 4.445734 4.120552 4.721522 4.568982 3.713556 2.416014 1.394834 2.789803 0.000000 4.016943 4.260663 4.917436 2.305896 2.306008 4.840695 1.419749 2.416086 2.789706 1.394924 2.415993 0.000000 2.714841 3.161784 3.903658 6.612597 5.690619 1.438092 5.603365 3.101976 3.737608 3.662013 4.701826 4.641924 0.000000 3.086006 4.493769 2.908675 6.399149 6.412731 3.308946 5.703013 2.518875 1.493872 3.795114 2.485070 4.283310 4.061069 0.000000 4.539603 5.154342 5.198827 2.726508 3.569440 5.204498 2.436930 2.789680 2.415807 2.415958 1.394770 1.394843 5.088658 3.772561 0.000000 3.249851 3.045591 4.608362 6.540481 5.261580 2.444700 5.466524 3.689166 4.638974 3.793777 5.496879 4.805000 1.389804 5.226832 5.567589 0.000000 3.771878 4.444206 4.813230 6.700258 6.180420 2.444553 5.881225 3.693338 3.883977 4.256324 4.583443 4.902886 1.389882 4.098465 5.048053 2.416162 0.000000 4.549939 4.287833 5.942620 6.553203 5.362860 3.721748 5.615024 4.656068 5.500835 4.484364 6.105246 5.208045 2.407159 6.209851 5.975339 1.394901 2.789924 0.000000 4.936219 5.372068 6.102763 6.712626 6.266754 3.721534 6.019422 4.659284 4.880988 4.881806 5.297761 5.298419 2.407049 5.295261 5.494473 2.789702 1.394856 2.415968 0.000000 5.253932 5.308141 6.581610 6.639659 5.878230 4.217557 5.890964 5.072301 5.604580 4.982849 6.016619 5.442075 2.779465 6.238796 5.941422 2.415886 2.416157 1.394708 1.394998 0.000000 2.842516 2.425171 4.006571 3.914273 2.425859 3.861093 2.666311 2.153316 3.399703 1.086184 3.875984 2.155240 3.770109 4.669845 3.400912 3.524557 4.601861 4.197025 5.134998 4.958547 0.000000 2.377686 3.466294 2.756811 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225 226 227 228 229 230 231 232 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22757 0.97522 1.00598 1.14471 0.41402 1.79829 1.80049 1.79999 0.20881 0.20721 0.20796 0.73037 0.75917 0.74873 0.48558 0.25177 0.36406 1.13255 0.85901 0.95999 1.01952 1.23416 1.17318 0.99642 0.44877 0.41330 0.29151 1.13256 0.85903 0.95900 1.02717 1.22642 0.93449 1.24040 0.45689 0.24792 0.45210 1.13268 0.85888 0.98609 0.92114 0.97236 1.16621 1.18063 0.25714 0.37237 0.34822 1.13268 0.85887 0.98703 0.92099 1.22771 1.16559 0.92414 0.39538 0.37081 0.20467 1.15925 0.83094 0.81469 0.85245 1.02676 0.95157 1.11135 0.35381 0.17430 0.41663 1.15951 0.83050 0.89755 0.58316 0.99026 1.00777 0.97566 0.18395 0.23186 0.11360 1.17419 0.81372 0.73724 0.58630 0.86314 0.90410 0.91266 0.14259 0.11321 0.04297 1.17439 0.81380 0.76494 0.36322 0.86069 0.84263 0.88569 -0.04934 0.04720 -0.25070 1.17434 0.81388 0.75582 0.58026 0.84162 0.83963 0.94928 0.07377 0.14464 0.22171 1.17435 0.81399 0.75459 0.54495 0.86035 0.85620 0.92016 0.10376 0.15520 0.19380 1.17426 0.81394 0.76820 0.30272 0.87695 0.82950 0.92525 -0.02177 0.06238 -0.16111 1.17435 0.81403 0.76309 0.31275 0.82744 0.81258 0.95359 0.22190 -0.11665 -0.22320 1.17411 0.81424 0.72162 0.73084 0.91652 0.91465 0.93678 0.19105 0.19033 0.23272 1.17437 0.81397 0.75929 0.56370 0.88265 0.84617 0.89393 0.18483 0.15346 0.11365 1.17433 0.81403 0.75515 0.52862 0.76215 0.92384 0.95807 0.21714 0.03065 0.18393 1.17433 0.81405 0.75254 0.51797 0.78784 0.93702 0.92094 0.24818 0.14519 0.09321 1.17439 0.81411 0.75786 0.51488 0.74862 0.93529 0.93877 0.23600 0.05372 0.04222 1.17438 0.81412 0.75773 0.50542 0.75639 0.91860 0.94923 0.23631 -0.03053 0.12937 1.17438 0.81415 0.75639 0.51804 0.75908 0.94717 0.92014 0.23659 0.13913 -0.02327 0.50193 0.15623 0.48502 0.18520 0.51682 0.22125 0.50330 0.19504 0.51419 0.24868 0.51613 0.27386 0.50973 0.19395 0.51209 0.18830 0.51918 0.25400 0.51886 0.23732 0.51956 0.24373 0.51928 0.24014 2.1706 0.6886 -7.0380 7.3973 -132.9274 -128.9984 -122.7145 -14.9442 0.8679 -10.1926 -4.7140 -0.7849 5.4989 -14.9442 0.8679 -10.1926 3.3009 -95.3249 -61.6300 25.1185 29.5145 -30.9463 -11.2846 -21.8534 -44.2573 -15.7201 -3726.8848 -2467.3988 -1235.0630 -150.7173 4.1774 -175.9428 -96.0948 -10.4663 -58.4991 -1032.3286 -730.9533 -602.0925 -9.4136 -12.6937 -71.8330 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 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618872 0.000000 1.626082 2.831623 0.000000 6.450465 6.381769 7.544027 0.000000 5.324073 4.753734 6.610873 2.282768 0.000000 1.935027 2.853781 2.819266 7.470540 6.409188 0.000000 5.290913 5.111585 6.466319 1.290926 1.288562 6.363744 0.000000 1.927325 2.824458 2.928311 4.772561 4.171872 3.121217 3.759642 0.000000 2.927151 4.150424 3.397508 5.057312 5.066148 3.749361 4.330820 1.417388 0.000000 2.807305 2.940645 4.029967 3.646838 2.773563 4.019613 2.494177 1.400524 2.493929 0.000000 4.219411 5.217723 4.757855 4.181952 4.806091 5.027281 3.785885 2.405703 1.423007 2.832292 0.000000 4.132496 4.337618 5.211862 2.377571 2.379872 5.214453 1.486434 2.395133 2.844407 1.408458 2.426742 0.000000 2.870233 3.444578 4.090440 7.035829 6.032651 1.422655 5.994605 3.399996 4.018146 3.983090 5.033712 4.992594 0.000000 3.287028 4.817990 3.172814 6.535589 6.555163 3.705694 5.844611 2.586644 1.514344 3.891242 2.549617 4.358332 4.247034 0.000000 4.711927 5.313260 5.528149 2.775198 3.652175 5.653249 2.499967 2.787495 2.476275 2.462851 1.407421 1.410654 5.463827 3.855794 0.000000 3.413171 3.304652 4.870453 6.826838 5.497578 2.449570 5.730998 3.920742 4.846208 4.030396 5.710302 5.041159 1.423764 5.389312 5.809549 0.000000 3.940612 4.757156 4.977789 7.263858 6.655345 2.482184 6.403531 3.995679 4.173996 4.646759 4.979902 5.358261 1.424081 4.226306 5.524592 2.464127 0.000000 4.709999 4.541417 6.206453 6.849453 5.650754 3.737994 5.896148 4.840353 5.648128 4.715531 6.256610 5.438541 2.448070 6.294909 6.178136 1.408938 2.827686 0.000000 5.118315 5.693806 6.302613 7.322767 6.810095 3.763251 6.585993 4.929987 5.118006 5.281481 5.639293 5.770013 2.454506 5.363494 5.952783 2.837201 1.410471 2.449688 0.000000 5.434758 5.606342 6.828020 7.109104 6.331428 4.255115 6.334876 5.291171 5.777519 5.306042 6.235531 5.798824 2.833573 6.294402 6.256509 2.454660 2.448958 1.416782 1.414946 0.000000 2.880459 2.392171 4.238608 4.004956 2.465654 4.114590 2.725261 2.182229 3.481321 1.094874 3.927047 2.189522 4.068515 4.768630 3.458942 3.780174 4.973401 4.485968 5.551457 5.335112 0.000000 2.405560 3.657334 2.739059 7.972110 7.133134 1.035761 6.939450 3.437652 3.693906 4.569561 5.016595 5.664031 2.090932 3.236940 5.870566 3.356500 2.630073 4.530487 4.027609 4.803018 4.848527 0.000000 5.094247 6.222202 5.423336 4.837096 5.774860 5.756248 4.665038 3.401864 2.170026 3.927521 1.095243 3.420022 5.774801 2.733178 2.167597 6.578982 5.513348 7.074108 6.138558 6.884786 5.022246 5.582122 0.000000 2.928936 4.497489 2.320656 7.157084 6.926946 3.547028 6.354918 2.818200 2.176596 4.188433 3.385806 4.889804 4.429251 1.103313 4.591165 5.562178 4.669702 6.646208 5.943131 6.818779 4.910770 3.017270 3.663149 0.000000 4.345376 5.849885 4.069502 6.824055 7.166056 4.783579 6.311055 3.465905 2.165032 4.648499 2.656872 4.852234 5.267490 1.101813 4.057721 6.421326 5.076693 7.243078 6.115895 7.120563 5.610914 4.242185 2.395718 1.795563 0.000000 3.493225 5.039321 3.561427 7.011322 6.967770 3.295396 6.303764 3.040410 2.167313 4.325557 3.147261 4.847032 3.676141 1.108485 4.394053 4.958089 3.399519 5.784685 4.549791 5.624746 5.138123 2.690968 3.290271 1.786487 1.778753 0.000000 5.803722 6.349495 6.592638 2.428763 3.973547 6.704270 2.694993 3.880347 3.472461 3.442064 2.189964 2.166981 6.425474 4.738691 1.093104 6.718895 6.367532 6.936776 6.640792 6.909498 4.348468 6.904736 2.522452 5.532205 4.757670 5.258988 0.000000 3.212856 2.636662 4.665328 6.973974 5.352599 2.656677 5.782942 4.040214 5.179931 4.028974 6.115376 5.190513 2.177226 5.783495 6.137463 1.094372 3.449855 2.187521 3.931145 3.453189 3.520931 3.676771 7.065551 5.787612 6.857227 5.507972 7.083889 0.000000 4.149250 5.261103 4.869295 7.698052 7.302822 2.724924 6.903832 4.162540 4.007181 5.059101 4.845228 5.711105 2.189073 3.698164 5.638352 3.458714 1.098068 3.925740 2.179383 3.444527 5.547882 2.435623 5.197476 4.169691 4.434940 2.707523 6.468121 4.354709 0.000000 5.390210 4.913356 6.938101 6.992964 5.604213 4.615062 6.050436 5.531695 6.464166 5.173067 6.997726 5.846296 3.439051 7.234434 6.737441 2.168091 3.922861 1.095179 3.442243 2.180865 4.755661 5.486112 7.868649 7.557830 8.190006 6.799493 7.436826 2.515790 5.020910 0.000000 6.012989 6.712773 7.088042 7.797648 7.552984 4.649641 7.203188 5.668720 5.624104 6.065434 5.992561 6.384481 3.446111 5.747353 6.365854 3.932582 2.172904 3.443779 1.095429 2.181017 6.448962 4.736837 6.320490 6.432338 6.349278 4.853228 6.939581 5.026413 2.504663 4.349386 0.000000 6.486971 6.580205 7.904907 7.436706 6.771797 5.349975 6.790003 6.219356 6.661942 6.102312 6.962102 6.429396 3.928619 7.231731 6.862426 3.444927 3.440712 2.182700 2.180458 1.095055 6.115026 5.882014 7.562642 7.823983 7.995099 6.555363 7.389489 4.358193 4.348456 2.513369 2.513216 0.000000 0.3601665 0.2500054 0.2059183 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= 227 227 227 227 227 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11026 NPrTT= 56400 LenC2= 9831 LenP2D= 31412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.18D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 224 225 225 225 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.74686782816 -1308.98257351907 -0.235705690910 -1309.22814395836 -0.245570439296 -1306.69412343586 2.534020522500 -1309.23126258635 -2.537139150484 -1309.43128329058 -0.200020704237 -1309.48368481175 -0.052401521164 -1309.48739328333 -0.003708471586 -1309.49594772035 -0.008554437017 -1309.49737515938 -0.001427439027 -1309.49742702665 -0.000051867269 -1309.49743090332 -0.000003876676 -1309.49741112895 0.000019774378 -1309.49741168994 -0.000000560991 -1309.49741132668 0.000000363256 -1309.49741169138 -0.000000364701 -1309.49741207487 -0.000000383488 -1309.49741208171 -0.000000006839 -1309.49741208264 -0.000000000934 -1309.49741208281 -0.000000000166 -1309.49741208274 0.000000000070 -1309.49741208278 -0.000000000045 -1309.49741208 22 1.306544851414e+03 -6.566572864440e+03 2.203685936818e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.53981748e-01 2.70904159e-01 -2.76896845e+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 16 8 8 8 8 7 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 0.008023557 -0.052685862 -0.081310791 -0.000861171 -0.078643416 0.143849234 0.002169367 0.168453568 -0.006196888 -0.036578713 -0.012828272 -0.033373556 0.016990407 -0.013029092 0.045638254 0.036224414 -0.015196649 -0.024997083 -0.002163366 -0.004832782 0.004087568 -0.044176828 -0.030585823 -0.020708693 0.011703298 0.018897240 -0.013167898 0.006549584 -0.002398194 0.013901996 -0.007725854 -0.007933829 0.001322937 0.016099124 0.022488392 -0.012497663 0.001533911 0.025740416 0.009500584 -0.005828823 0.008612864 -0.016501929 -0.010768596 0.000712450 -0.015448800 0.002066699 -0.009683001 0.019922369 0.000116299 0.000819338 -0.016756988 -0.001033129 -0.006024244 0.004964909 0.002491465 -0.002235843 -0.010144476 0.000274842 -0.014652936 -0.003751887 0.000613467 -0.002571869 0.005722047 -0.002696547 0.003436045 0.005945798 0.001112805 0.003264343 -0.003760696 0.005274671 0.004356040 0.006008320 -0.002884635 -0.001018899 -0.004717389 0.008726871 0.002121302 0.003684717 -0.004677991 -0.005785481 0.002297870 -0.000953134 0.006388785 0.003990211 -0.000640395 0.005821041 -0.004507163 0.000112617 -0.003457567 0.004910088 0.000515336 -0.001456912 -0.006238170 0.000390449 -0.006091153 -0.001666834 0.168453568 0.028990317 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1309.57331608195 -1309.57338118663 -0.000065104677 -1309.57337766797 0.000003518661 -1309.57338157138 -0.000003903413 -1309.57364868823 -0.000267116849 -1309.57364546860 0.000003219627 -1309.57364924131 -0.000003772710 -1309.57364904317 0.000000198144 -1309.57364934506 -0.000000301893 -1309.57364936001 -0.000000014943 -1309.57364936118 -0.000000001176 -1309.57364936120 -0.000000000022 -1309.57364936130 -0.000000000096 -1309.57364936132 -0.000000000017 -1309.57364936 14 1.304281386195e+03 -6.417079077398e+03 2.130794525804e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777328. IVT= 182870 IEndB= 182870 NGot= 939524096 MDV= 574071321 LenX= 574071321 LenY= 574017056 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -88.316053 -18.815770 -18.815500 -18.787250 -18.786729 -14.226769 -14.055720 -9.999556 -9.989528 -9.983983 -9.972542 -9.967087 -9.963928 -9.959417 -9.935761 -9.931811 -9.929898 -9.928262 -9.927857 -9.925646 -7.907150 -5.927117 -5.924850 -5.924672 -1.125592 -0.994928 -0.970676 -0.903465 -0.867503 -0.849202 -0.786630 -0.779254 -0.743656 -0.704249 -0.700101 -0.688849 -0.655791 -0.630931 -0.595642 -0.577284 -0.569463 -0.550108 -0.515101 -0.500787 -0.485124 -0.484530 -0.477541 -0.461662 -0.458796 -0.451519 -0.446118 -0.433724 -0.424111 -0.417492 -0.413846 -0.405968 -0.397172 -0.387157 -0.374117 -0.367413 -0.365001 -0.356746 -0.342155 -0.328185 -0.292803 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0.839079 0.850727 0.865228 0.881705 0.893624 0.900357 0.911327 0.938676 0.949974 0.961053 0.985716 0.997685 1.008287 1.037877 1.052629 1.066717 1.078064 1.096309 1.138190 1.145101 1.167481 1.183484 1.230130 1.246893 1.278163 1.302273 1.356166 1.382175 1.413503 1.467896 1.473734 1.532075 1.578703 1.735888 5.072369 5.079940 5.126880 7.388298 22.225781 22.264227 22.511077 22.514386 22.533618 22.538916 22.599603 22.608716 22.632528 22.647833 22.653910 22.740236 22.747437 31.327090 31.487056 41.411491 41.433266 41.436156 41.541344 191.631639 121.098088 29.116630 29.116793 29.118812 29.118122 22.046767 22.046315 15.954187 15.952910 15.955738 15.956601 15.952734 15.954120 15.954567 15.955033 15.956026 15.955002 15.956248 15.955977 15.954732 18.407234 17.468702 17.475713 17.477385 2.499910 2.586835 2.818929 2.852324 1.901801 1.572681 1.594116 1.757360 1.737866 1.708942 1.612814 1.887585 2.286278 1.868893 1.667974 1.451275 1.617230 1.905153 2.145557 1.221443 1.558794 1.693297 1.739494 1.634113 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1.876699 2.504757 2.401992 2.595719 2.501180 2.324961 2.454138 2.410729 2.597181 2.349761 2.404617 2.751068 2.533030 2.465543 2.719359 2.529798 2.726063 2.656953 2.875567 2.932150 2.831620 2.963267 2.945578 2.904588 2.945663 2.993439 2.876961 2.917985 3.040971 2.942386 2.905223 3.258172 2.715254 2.980278 2.672938 2.681678 2.665160 2.733576 2.791869 2.732415 2.819414 4.002693 3.844774 3.153867 3.303812 4.372259 4.871378 4.467062 5.359489 13.883419 13.808673 13.870832 29.753868 57.409752 57.408973 57.412777 57.408488 57.405829 57.406116 57.397974 57.391507 57.394274 57.396597 57.397091 57.386000 57.381122 80.066830 80.069020 105.854841 105.851871 105.851551 105.838353 495.419256 1.304281386195D+03 PT7485.500S 2017-05-31T00:49:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S O O O O N 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 1.129179 -0.528397 -0.535975 -0.195707 -0.187866 -0.691747 0.026171 -0.290129 0.547484 -0.394937 -0.377352 0.429686 0.460131 -0.822867 -0.386024 -0.347900 -0.391288 -0.215862 -0.211017 -0.241803 0.341842 0.329782 0.261924 0.301663 0.237130 0.210010 0.296320 0.299607 0.226826 0.243823 0.236717 0.240578 0.00000 -14.22677 -14.05572 -9.99956 -9.98953 -9.98398 -9.97254 -9.96709 -9.96393 -9.95942 -9.93576 -9.93181 -9.92990 -9.92826 -9.92786 -9.92565 -7.90715 -5.92712 -5.92485 -5.92467 -1.12559 -0.99493 -0.97068 -0.90347 -0.86750 -0.84920 -0.78663 -0.77925 -0.74366 -0.70425 -0.70010 -0.68885 -0.65579 -0.63093 -0.59564 -0.57728 -0.56946 -0.55011 -0.51510 -0.50079 -0.48512 -0.48453 -0.47754 -0.46166 -0.45880 -0.45152 -0.44612 -0.43372 -0.42411 -0.41749 -0.41385 -0.40597 -0.39717 -0.38716 -0.37412 -0.36741 -0.36500 -0.35675 -0.34216 -0.32818 -0.29280 -0.29160 -0.28229 -0.27739 -0.27488 -0.27127 -0.26437 -0.26229 -0.25752 -0.25321 -0.24960 -0.21874 -0.15429 -0.12809 -0.10338 -0.07719 -0.06200 -0.05568 -0.03457 -0.02634 -0.00249 0.02738 0.04793 0.05486 0.06850 0.08569 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22.51108 22.51439 22.53362 22.53892 22.59960 22.60872 22.63253 22.64783 22.65391 22.74024 22.74744 31.32709 31.48706 41.41149 41.43327 41.43616 41.54134 191.63164 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 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 -88.31605 -18.81577 -18.81550 -18.78725 -18.78673 -14.22677 -14.05572 -9.99956 -9.98953 -9.98398 -9.97254 -9.96709 -9.96393 -9.95942 -9.93576 -9.93181 -9.92990 -9.92826 -9.92786 -9.92565 -7.90715 -5.92712 -5.92485 -5.92467 -1.12559 -0.99493 -0.97068 -0.90347 -0.86750 -0.84920 -0.78663 -0.77925 -0.74366 -0.70425 -0.70010 -0.68885 -0.65579 -0.63093 -0.59564 -0.57728 -0.56946 -0.55011 -0.51510 -0.50079 -0.48512 -0.48453 -0.47754 -0.46166 -0.45880 -0.45152 -0.44612 -0.43372 -0.42411 -0.41749 -0.41385 -0.40597 -0.39717 -0.38716 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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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74108 1.22730 0.97877 1.00430 1.14138 0.61825 1.79626 1.79646 1.79712 0.21025 0.20829 0.20896 0.68002 0.70182 0.70159 0.53567 0.30373 0.40358 1.13286 0.85886 0.98235 1.01456 1.22484 1.12517 0.91307 0.48227 0.44342 0.32706 1.13288 0.85889 0.98082 1.01871 1.22418 0.80499 1.22831 0.50063 0.27436 0.49925 1.13277 0.85881 0.99235 0.93050 0.95922 1.15399 1.17054 0.26182 0.38099 0.35888 1.13277 0.85880 0.99356 0.92984 1.22525 1.15808 0.89917 0.40192 0.38053 0.20834 1.15971 0.83044 0.85630 0.90599 0.89243 0.94040 1.10315 0.35892 0.12191 0.37056 1.15966 0.83046 0.89540 0.64306 0.96889 0.98327 0.95658 0.18036 0.24399 0.11266 1.17446 0.81374 0.74093 0.66165 0.80257 0.87262 0.88117 0.14453 0.12568 0.00413 1.17446 0.81389 0.76361 0.40975 0.85780 0.82571 0.87416 -0.04254 0.04867 -0.21142 1.17436 0.81392 0.75664 0.58431 0.84020 0.82371 0.95614 0.07130 0.13224 0.21048 1.17440 0.81404 0.75519 0.55585 0.85544 0.84076 0.91536 0.07979 0.15221 0.19419 1.17439 0.81395 0.76769 0.37095 0.85533 0.81013 0.90934 -0.02650 0.07734 -0.15793 1.17440 0.81409 0.76484 0.34991 0.81154 0.82858 0.92948 0.22557 -0.09970 -0.16654 1.17415 0.81429 0.71961 0.75136 0.90826 0.90440 0.93452 0.21500 0.17954 0.23334 1.17440 0.81402 0.75895 0.56385 0.88991 0.83267 0.88670 0.17771 0.15625 0.11245 1.17440 0.81407 0.75672 0.54476 0.75449 0.91025 0.94474 0.22666 0.02717 0.17735 1.17439 0.81408 0.75287 0.53677 0.78162 0.92905 0.90078 0.25634 0.12862 0.09190 1.17443 0.81415 0.75788 0.52572 0.74747 0.93025 0.92353 0.23621 0.06059 0.03238 1.17442 0.81415 0.75783 0.51797 0.75592 0.90858 0.93810 0.23715 -0.03660 0.13170 1.17443 0.81418 0.75706 0.53385 0.75216 0.93982 0.90720 0.23561 0.13311 -0.01090 0.49418 0.15687 0.49278 0.21171 0.51273 0.23324 0.49911 0.20438 0.50958 0.24778 0.50544 0.25914 0.50506 0.20121 0.50793 0.20008 0.51415 0.26955 0.51445 0.24614 0.51496 0.25227 0.51474 0.24821 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 S O O O O N 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 0.945184 -0.504451 -0.523026 -0.199877 -0.188256 -0.539818 0.025670 -0.221476 0.485907 -0.363297 -0.337217 0.405300 0.367827 -0.834476 -0.366910 -0.330600 -0.366417 -0.202623 -0.199232 -0.236528 0.348955 0.295506 0.254029 0.296511 0.242647 0.235415 0.293735 0.291993 0.216298 0.239412 0.232764 0.237050 0.00000 6.90343797e-01 -6.75925284e-02 -3.03063348e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7547 -0.1718 -7.7031 7.9023 -135.0875 -129.8745 -123.9281 -16.1625 -0.0479 -10.9403 -5.4575 -0.2444 5.7020 -16.1625 -0.0479 -10.9403 8.5270 -117.4332 -78.1987 23.3301 22.3555 -48.4467 -8.2056 -24.2283 -50.4793 -16.0201 -4316.2517 -2524.3047 -1377.0120 -154.0867 36.4723 -161.6347 -108.9053 22.9607 -71.1568 -1126.9911 -830.5043 -626.3414 2.4445 -7.7400 -74.7177 0 -1309.5736494 6.728E-9 1.796E-5 -4.05754,-0.1817316,4.2392716,-12.0164068,-0.035585,-8.1338412 C01 [X(C13H12N2O4S1)] 0.6903438 -0.0675925 -3.0306335 @ 0.000067327 -0.000000396 -0.000063787 -0.000004784 -0.000037274 0.000032251 0.000012083 -0.000008090 -0.000007122 -0.000005284 0.000008609 -0.000007460 -0.000007353 0.000005757 0.000002203 -0.000064349 0.000078208 0.000053766 0.000008518 0.000010887 -0.000018371 -0.000008461 0.000024355 0.000006916 0.000000568 0.000002615 -0.000001515 0.000001303 -0.000006267 -0.000009020 0.000004238 -0.000001486 -0.000007389 -0.000014698 -0.000011214 0.000006496 -0.000001870 -0.000041847 0.000009978 0.000014742 0.000005325 0.000009794 0.000000549 0.000004529 -0.000003711 0.000003914 0.000011872 0.000009022 -0.000002096 -0.000001282 0.000014436 -0.000006369 -0.000003255 -0.000003717 -0.000001892 -0.000010460 -0.000006789 -0.000002221 -0.000005338 0.000001857 -0.000002415 0.000004362 -0.000001533 0.000007955 -0.000019132 -0.000011424 0.000004791 0.000007175 -0.000003018 0.000008109 -0.000004197 0.000001329 0.000006793 0.000008074 -0.000000759 0.000002169 -0.000006444 -0.000007006 0.000001004 0.000008490 -0.000008134 -0.000010594 -0.000007695 0.000004307 0.000000895 -0.000001172 0.000000837 -0.000008659 -0.000005598 0.000003452 0.000000656 -0.000003551 0.000001977 -0.000004567 -0.000005559 0.000002135 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000066236 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H12N2O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.21509999999984 0 1 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15272.inp" -scrdir="/scratch/" chk=000066236-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 000066236 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 32 16 16 16 16 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 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 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| 0.000214 0.000063 0.092624 0.030275 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.277192e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1672.4295145187 232 540 232 76 76 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 32 32 32 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 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618872 0.000000 1.626082 2.831622 0.000000 6.450465 6.381769 7.544027 0.000000 5.324072 4.753734 6.610872 2.282768 0.000000 1.935027 2.853782 2.819266 7.470541 6.409187 0.000000 5.290913 5.111585 6.466320 1.290926 1.288561 6.363744 0.000000 1.927325 2.824458 2.928311 4.772561 4.171872 3.121217 3.759643 0.000000 2.927150 4.150424 3.397508 5.057312 5.066147 3.749361 4.330820 1.417387 0.000000 2.807306 2.940645 4.029968 3.646838 2.773562 4.019614 2.494176 1.400525 2.493929 0.000000 4.219411 5.217723 4.757855 4.181952 4.806091 5.027281 3.785886 2.405703 1.423007 2.832292 0.000000 4.132495 4.337618 5.211863 2.377571 2.379871 5.214453 1.486435 2.395133 2.844407 1.408457 2.426742 0.000000 2.870232 3.444577 4.090439 7.035828 6.032650 1.422654 5.994605 3.399995 4.018145 3.983090 5.033711 4.992594 0.000000 3.287028 4.817990 3.172815 6.535589 6.555162 3.705693 5.844611 2.586644 1.514344 3.891243 2.549617 4.358332 4.247033 0.000000 4.711927 5.313260 5.528150 2.775197 3.652174 5.653249 2.499968 2.787496 2.476276 2.462851 1.407422 1.410654 5.463827 3.855794 0.000000 3.413172 3.304652 4.870454 6.826838 5.497578 2.449571 5.730998 3.920742 4.846209 4.030397 5.710303 5.041159 1.423764 5.389313 5.809550 0.000000 3.940611 4.757156 4.977789 7.263858 6.655345 2.482183 6.403532 3.995679 4.173996 4.646760 4.979902 5.358262 1.424081 4.226305 5.524593 2.464127 0.000000 4.709999 4.541417 6.206453 6.849454 5.650754 3.737994 5.896149 4.840354 5.648128 4.715531 6.256610 5.438542 2.448070 6.294909 6.178136 1.408937 2.827686 0.000000 5.118315 5.693806 6.302613 7.322767 6.810095 3.763250 6.585994 4.929987 5.118006 5.281481 5.639294 5.770013 2.454507 5.363494 5.952784 2.837201 1.410471 2.449688 0.000000 5.434759 5.606342 6.828021 7.109104 6.331428 4.255115 6.334877 5.291171 5.777520 5.306043 6.235532 5.798825 2.833574 6.294402 6.256510 2.454660 2.448959 1.416783 1.414946 0.000000 2.880459 2.392171 4.238608 4.004956 2.465654 4.114590 2.725261 2.182229 3.481320 1.094874 3.927046 2.189521 4.068514 4.768629 3.458942 3.780174 4.973400 4.485967 5.551457 5.335112 0.000000 2.405560 3.657334 2.739059 7.972110 7.133134 1.035761 6.939451 3.437652 3.693906 4.569562 5.016595 5.664031 2.090932 3.236939 5.870567 3.356501 2.630072 4.530487 4.027609 4.803019 4.848527 0.000000 5.094247 6.222202 5.423337 4.837096 5.774860 5.756248 4.665038 3.401864 2.170026 3.927521 1.095243 3.420022 5.774800 2.733177 2.167597 6.578983 5.513348 7.074109 6.138558 6.884786 5.022246 5.582122 0.000000 2.928936 4.497489 2.320657 7.157084 6.926946 3.547028 6.354918 2.818200 2.176596 4.188433 3.385805 4.889804 4.429251 1.103313 4.591165 5.562178 4.669701 6.646208 5.943131 6.818779 4.910769 3.017270 3.663148 0.000000 4.345376 5.849885 4.069503 6.824055 7.166056 4.783579 6.311056 3.465905 2.165032 4.648499 2.656872 4.852234 5.267490 1.101812 4.057721 6.421327 5.076692 7.243078 6.115895 7.120563 5.610913 4.242185 2.395717 1.795562 0.000000 3.493225 5.039321 3.561428 7.011323 6.967770 3.295396 6.303765 3.040410 2.167313 4.325558 3.147261 4.847032 3.676142 1.108484 4.394054 4.958090 3.399519 5.784685 4.549792 5.624747 5.138123 2.690968 3.290271 1.786487 1.778752 0.000000 5.803723 6.349495 6.592638 2.428763 3.973547 6.704271 2.694993 3.880348 3.472462 3.442064 2.189965 2.166981 6.425475 4.738691 1.093104 6.718896 6.367532 6.936777 6.640793 6.909499 4.348468 6.904736 2.522452 5.532205 4.757670 5.258988 0.000000 3.212857 2.636663 4.665328 6.973974 5.352598 2.656677 5.782943 4.040214 5.179931 4.028974 6.115376 5.190513 2.177225 5.783495 6.137463 1.094371 3.449855 2.187521 3.931144 3.453188 3.520931 3.676771 7.065550 5.787612 6.857227 5.507973 7.083889 0.000000 4.149250 5.261103 4.869295 7.698052 7.302821 2.724924 6.903833 4.162540 4.007181 5.059102 4.845228 5.711105 2.189073 3.698164 5.638352 3.458715 1.098068 3.925740 2.179383 3.444528 5.547882 2.435623 5.197476 4.169691 4.434940 2.707524 6.468122 4.354708 0.000000 5.390210 4.913356 6.938101 6.992964 5.604213 4.615063 6.050436 5.531696 6.464166 5.173067 6.997726 5.846296 3.439051 7.234434 6.737442 2.168091 3.922861 1.095179 3.442243 2.180864 4.755661 5.486113 7.868649 7.557830 8.190006 6.799494 7.436827 2.515791 5.020910 0.000000 6.012988 6.712773 7.088042 7.797648 7.552983 4.649640 7.203188 5.668719 5.624104 6.065434 5.992561 6.384482 3.446111 5.747352 6.365854 3.932582 2.172904 3.443779 1.095429 2.181018 6.448961 4.736836 6.320490 6.432337 6.349277 4.853228 6.939582 5.026412 2.504662 4.349385 0.000000 6.486972 6.580205 7.904907 7.436707 6.771797 5.349975 6.790004 6.219356 6.661942 6.102313 6.962103 6.429397 3.928619 7.231731 6.862426 3.444927 3.440713 2.182701 2.180459 1.095054 6.115026 5.882014 7.562642 7.823984 7.995099 6.555364 7.389490 4.358193 4.348456 2.513369 2.513216 0.000000 C13H12N2O4S 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 0 280.21509999999984 AuxInfo=1/0/N:14,20,18,19,16,17,11,15,10,9,13,12,8,6,7,4,5,2,3,1/E:(3,4)(5,6)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:32SO1O1O1O1NNC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:s1;s1;;;s1;s4s5;s1;s8;s8;s9;s7s10;s6;s9;s11s12;s13;s13;s16;s17;s18s19;s10;s6;s11;s14;s14;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3601665 0.2500054 0.2059183 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= 11026 NPrTT= 56400 LenC2= 9831 LenP2D= 31412. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.18D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 225 225 225 225 226 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1308.75549697016 -1308.84104867668 -0.085551706523 -1295.74418484984 13.096863826838 -1308.82130673151 -13.077121881670 -1309.02447562817 -0.203168896659 -1309.42811697185 -0.403641343682 -1309.45650781238 -0.028390840523 -1309.54533200048 -0.088824188107 -1309.56292266464 -0.017590664155 -1309.56820190839 -0.005279243746 -1309.57255134991 -0.004349441527 -1309.57331647606 -0.000765126146 -1309.57345569862 -0.000139222565 -1309.57350993827 -0.000054239643 -1309.57352009955 -0.000010161284 -1309.57368074639 -0.000160646837 -1309.57367593647 0.000004809917 -1309.57368157266 -0.000005636191 -1309.57368133113 0.000000241533 -1309.57368157824 -0.000000247110 -1309.57368169648 -0.000000118240 -1309.57368170227 -0.000000005794 -1309.57368170287 -0.000000000593 -1309.57368170306 -0.000000000191 -1309.57368170305 0.000000000005 -1309.57368170 25 1.304281228837e+03 -6.417078773252e+03 2.130794348193e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777708. IVT= 183250 IEndB= 183250 NGot= 939524096 MDV= 574070941 LenX= 574070941 LenY= 574016676 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= 27028 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371604089. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.20D-14 1.01D-09 XBig12= 7.43D+02 1.70D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.20D-14 1.01D-09 XBig12= 3.93D+02 6.35D+00. 96 vectors produced by pass 2 Test12= 1.20D-14 1.01D-09 XBig12= 1.36D+00 1.67D-01. 96 vectors produced by pass 3 Test12= 1.20D-14 1.01D-09 XBig12= 1.13D-03 3.01D-03. 84 vectors produced by pass 4 Test12= 1.20D-14 1.01D-09 XBig12= 2.71D-07 4.22D-05. 18 vectors produced by pass 5 Test12= 1.20D-14 1.01D-09 XBig12= 2.69D-11 7.90D-07. 3 vectors produced by pass 6 Test12= 1.20D-14 1.01D-09 XBig12= 6.87D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 489 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 197.944 -9.897 220.868 2.946 -8.106 189.908 374.475 -54.781 517.806 -4.801 -30.748 499.698 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2751.600S 2017-05-31T01:01:36.000+02:00 -88.31606 -18.81577 -18.81550 -18.78726 -18.78674 -14.22676 -14.05572 -9.99956 -9.98952 -9.98398 -9.97254 -9.96708 -9.96393 -9.95941 -9.93576 -9.93182 -9.92991 -9.92827 -9.92787 -9.92566 -7.90715 -5.92712 -5.92485 -5.92468 -1.12559 -0.99493 -0.97067 -0.90347 -0.86751 -0.84921 -0.78664 -0.77925 -0.74365 -0.70425 -0.70010 -0.68885 -0.65579 -0.63093 -0.59564 -0.57729 -0.56946 -0.55011 -0.51510 -0.50079 -0.48512 -0.48453 -0.47754 -0.46166 -0.45880 -0.45152 -0.44612 -0.43372 -0.42411 -0.41749 -0.41385 -0.40597 -0.39717 -0.38716 -0.37412 -0.36741 -0.36500 -0.35675 -0.34216 -0.32819 -0.29280 -0.29160 -0.28229 -0.27739 -0.27488 -0.27127 -0.26438 -0.26230 -0.25753 -0.25320 -0.24961 -0.21874 -0.15429 -0.12809 -0.10337 -0.07718 -0.06201 -0.05569 -0.03457 -0.02634 -0.00251 0.02737 0.04793 0.05486 0.06849 0.08568 0.08838 0.09553 0.10736 0.11161 0.11677 0.12363 0.12707 0.13410 0.14070 0.15311 0.15532 0.15726 0.17223 0.17876 0.19085 0.19424 0.20121 0.21231 0.21644 0.23246 0.24596 0.25512 0.26229 0.26450 0.27172 0.28000 0.28535 0.29124 0.30213 0.30519 0.31310 0.32419 0.32540 0.33570 0.33961 0.34043 0.34539 0.35305 0.36220 0.36348 0.36729 0.37379 0.38081 0.38484 0.38867 0.39123 0.40838 0.41673 0.42652 0.43418 0.45036 0.45945 0.47203 0.47768 0.48787 0.50015 0.50189 0.51415 0.52442 0.54284 0.54803 0.57180 0.57331 0.58297 0.58657 0.59743 0.60638 0.61647 0.63198 0.64499 0.64996 0.65607 0.66320 0.67247 0.68154 0.69147 0.70652 0.71778 0.72390 0.73363 0.76174 0.78493 0.81366 0.82178 0.83907 0.85070 0.86523 0.88170 0.89363 0.90035 0.91135 0.93867 0.94997 0.96104 0.98572 0.99769 1.00830 1.03784 1.05264 1.06671 1.07808 1.09628 1.13816 1.14510 1.16750 1.18348 1.23013 1.24689 1.27816 1.30226 1.35616 1.38219 1.41352 1.46789 1.47372 1.53208 1.57870 1.73590 5.07238 5.07995 5.12684 7.38830 22.22578 22.26422 22.51108 22.51438 22.53361 22.53891 22.59960 22.60871 22.63253 22.64783 22.65391 22.74024 22.74743 31.32710 31.48706 41.41149 41.43327 41.43615 41.54135 191.63163 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 S O O O O N 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 0.944992 -0.504425 -0.523009 -0.199869 -0.188251 -0.539761 0.025700 -0.221466 0.485811 -0.363119 -0.337259 0.405210 0.367764 -0.834477 -0.366842 -0.330610 -0.366549 -0.202613 -0.199238 -0.236510 0.348946 0.295486 0.254025 0.296540 0.242668 0.235432 0.293731 0.292094 0.216358 0.239422 0.232767 0.237053 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 S O O O O N N C C C C C C C C C C C C C 0.944992 -0.504425 -0.523009 -0.199869 -0.188251 -0.244275 0.025700 -0.221466 0.485811 -0.014173 -0.083234 0.405210 0.367764 -0.059838 -0.073111 -0.038516 -0.150191 0.036809 0.033528 0.000543 0.00000 7.29033401e-01 2.38045949e-01 3.01304303e+00 1.97943965e+02 -9.89742402e+00 2.20868317e+02 2.94600103e+00 -8.10623974e+00 1.89907970e+02 -11.6453 -1.8989 0.0019 0.0023 0.0025 5.6125 17.1768 18.4872 38.5710 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4737 18.3823 38.5442 53.6659 85.5231 97.3971 104.0729 110.8740 130.6063 159.5455 178.6935 213.1362 220.8393 243.7891 270.1886 274.8773 301.5147 348.4497 374.5524 399.5208 404.3113 425.0193 438.7436 458.9565 498.6731 523.2951 524.1124 561.5165 612.0037 613.9880 656.0731 686.1557 690.3680 713.2478 753.1993 755.4817 780.9187 814.6037 818.2665 831.0636 839.8140 848.8098 915.3191 948.1716 960.1901 974.3863 984.1673 993.8542 998.1061 1001.0740 1007.7283 1022.1487 1048.5814 1079.6262 1097.3456 1141.6340 1173.7840 1181.6739 1202.4725 1218.8134 1225.0923 1237.9408 1261.6753 1332.0446 1355.3704 1388.0286 1390.2227 1401.0723 1402.9906 1447.7869 1456.0521 1467.4515 1472.8876 1485.6234 1577.8370 1582.4653 1599.4805 1601.8945 2973.2099 3060.6618 3105.3195 3114.2655 3138.0217 3148.0864 3149.0315 3161.9562 3164.5613 3176.3045 3185.5219 3394.7773 4.5936 7.6778 4.9010 10.7017 4.9493 5.4010 3.6813 1.5964 3.1544 6.0238 8.5456 6.8655 7.3425 10.8928 4.5715 5.3278 5.3660 7.4462 7.3184 5.3297 2.8456 2.5401 6.2553 3.7683 3.4977 5.3162 5.7310 5.9743 6.0790 7.1777 7.9717 5.3700 1.9934 3.5625 4.2553 1.8539 2.0610 5.1368 4.9555 7.5803 1.2930 1.3327 1.4579 6.0131 1.4288 1.3826 6.1450 1.3600 1.3464 1.8051 2.3356 2.1421 1.5713 1.5668 2.9017 1.2541 1.0574 1.1482 3.5264 5.5349 1.6584 2.1241 1.4282 1.2668 4.2738 7.1198 8.1643 1.2282 5.6394 2.2401 2.3462 1.1918 2.1195 1.0825 7.2013 5.9490 5.9281 7.4293 1.0420 1.0912 1.1000 1.0885 1.0872 1.0906 1.0925 1.0920 1.0960 1.1002 1.0953 1.0758 0.0006 0.0015 0.0043 0.0182 0.0213 0.0302 0.0235 0.0116 0.0317 0.0903 0.1608 0.1838 0.2110 0.3814 0.1966 0.2372 0.2874 0.5327 0.6049 0.5012 0.2741 0.2703 0.7095 0.4677 0.5125 0.8577 0.9275 1.1098 1.3415 1.5942 2.0216 1.4896 0.5598 1.0678 1.4223 0.6234 0.7405 2.0083 1.9549 3.0846 0.5373 0.5657 0.7197 3.1851 0.7761 0.7734 3.5068 0.7914 0.7903 1.0658 1.3974 1.3186 1.0179 1.0760 2.0587 0.9630 0.8584 0.9446 3.0042 4.8443 1.4665 1.9179 1.3395 1.3244 4.6257 8.0820 9.2969 1.4205 6.5402 2.7665 2.9307 1.5121 2.7091 1.4076 10.5629 8.7773 8.9357 11.2322 5.4270 6.0228 6.2497 6.2201 6.3075 6.3679 6.3831 6.4326 6.4669 6.5398 6.5485 7.3050 0.8215 0.5038 1.0736 0.9787 3.7666 0.3573 0.5610 2.8403 1.9727 1.4490 6.9629 1.5042 3.9926 5.5504 5.7346 0.3910 4.4261 2.1885 18.7506 15.1667 5.4924 25.5247 78.4688 77.6571 11.8368 20.5755 1.6597 3.8685 1.7118 4.3192 0.5952 1.2846 31.1650 15.4412 54.9234 70.4255 10.8387 117.7393 10.2482 43.4374 8.0765 17.7356 7.4157 55.4022 9.2694 0.2449 0.0661 4.1345 0.7604 1.7759 2.0771 3.8115 15.5232 13.8186 24.8739 17.3105 0.0620 4.3460 173.9877 133.1245 2.4863 9.1363 1.5642 2.1806 27.4447 3.6710 56.1325 26.5714 32.2730 10.9448 15.2620 7.6897 34.2615 35.3654 1.4441 3.1241 1.7385 26.4303 10.7203 18.1616 6.6524 9.0208 0.6611 5.9754 19.0904 23.8517 13.4087 10.7601 2.6546 19.1433 16 8 8 8 8 7 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 0.01 0.02 0.03 0.04 0.08 0.05 0.01 0.01 -0.03 -0.01 -0.01 0.05 0.05 0.08 0.09 0.00 0.00 0.09 0.01 0.02 0.06 -0.02 -0.03 0.02 -0.07 -0.10 -0.01 0.00 0.01 0.04 -0.08 -0.13 -0.02 -0.02 -0.02 0.03 0.02 0.02 0.01 -0.09 -0.14 -0.03 -0.06 -0.10 0.00 0.17 -0.02 -0.07 -0.12 0.09 0.01 0.19 0.00 -0.16 -0.10 0.11 -0.07 0.05 0.07 -0.16 0.04 0.06 0.06 -0.08 0.04 0.15 -0.12 -0.19 -0.05 -0.04 -0.08 -0.07 -0.14 -0.22 -0.10 -0.12 -0.16 0.07 -0.07 -0.12 -0.01 0.27 -0.08 -0.07 -0.25 0.13 0.07 0.31 -0.04 -0.22 -0.21 0.17 -0.07 0.07 0.08 -0.22 0.03 -0.07 -0.01 0.01 -0.11 -0.03 0.07 -0.06 0.03 0.19 0.17 0.05 0.18 0.12 0.05 0.02 0.01 -0.03 0.17 0.12 0.04 0.05 -0.05 0.00 0.03 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