Gaussian 09 GINC-KIMIK2160 CBGUSER 000110638 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 232.21359999999987 0 1 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5823.inp" -scrdir="/scratch/" chk=000110638.chk nprocshared=12 mem=21GB #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 000110638 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 6 9 17 31 17 5 6 8 7 10 18 19 11 13 12 20 16 17 21 14 22 12 23 24 15 25 15 26 27 28 29 30 1.8163 1.8073 1.3595 0.981 1.2242 1.4044 1.4977 1.3951 1.4154 1.4043 1.0928 1.0978 1.4044 1.4045 1.3917 1.087 1.5237 1.5144 1.0957 1.3951 1.0855 1.3952 1.088 1.0861 1.3951 1.0881 1.3918 1.0862 1.0862 1.0962 1.0955 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 17 5 5 6 4 4 7 1 1 1 4 4 18 5 5 11 4 4 12 1 1 1 16 16 17 5 5 14 7 7 12 8 8 11 7 7 15 10 10 15 13 13 14 9 9 9 28 28 29 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 9 31 6 8 8 7 10 10 4 18 19 18 19 19 11 13 13 12 20 20 16 17 21 17 21 21 14 22 22 12 23 23 11 24 24 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 3 9 9 98.3207 111.8415 122.023 120.6737 117.3032 119.2841 121.4475 119.2685 112.3475 112.2086 107.4142 110.969 108.9817 104.5072 119.2612 119.2761 121.4627 120.0498 121.0134 118.9367 110.012 108.4844 108.5159 111.6678 108.5382 109.5708 120.688 122.8143 116.4928 120.6854 120.5309 118.7837 120.0458 120.0216 119.9326 120.6765 120.5388 118.7846 120.0467 119.985 119.968 120.0442 119.9533 120.0024 111.9506 111.5222 110.1419 108.5289 106.8639 107.6289 122.7597 112.2315 125.0087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 6 31 31 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 5 5 13 13 5 5 11 11 4 4 20 20 1 1 1 17 17 17 21 21 21 1 1 16 16 21 21 5 5 22 22 7 7 23 23 7 7 25 25 10 10 26 26 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 6 9 9 9 17 17 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 4 18 19 16 17 21 3 9 7 10 7 10 1 18 19 1 18 19 12 20 12 20 11 13 11 13 14 22 14 22 12 23 12 23 15 25 15 25 11 24 11 24 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 15 26 15 26 8 24 8 24 14 27 14 27 13 27 13 27 -179.9983 54.1446 -60.1625 177.5812 -60.0018 58.9733 0.1415 -179.9248 -179.9759 0.0246 0.0068 -179.9927 -90.0197 36.5078 151.0599 89.997 -143.4754 -28.9233 -0.0264 179.887 179.957 -0.1295 0.0133 -179.9954 -179.9872 0.0041 -179.9863 0.8468 0.0142 -179.1527 -0.014 179.991 179.9949 -0.0001 -0.0201 179.9882 179.971 -0.0207 0.0257 179.9789 -179.8895 0.0637 61.0447 -60.7741 179.7934 -59.4709 178.7102 59.2778 179.6389 57.82 -61.6125 119.059 -61.0091 -119.5362 60.3957 0.7507 -179.3174 -0.0167 -179.8208 179.201 -0.6031 -0.0055 -179.9587 179.9896 0.0363 0.0179 179.9622 -179.9903 -0.046 0.0006 -179.9437 179.8047 -0.1396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 168 186 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8099 LenP2D= 26255. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.21D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 168 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00309 0.00446 0.00541 0.00713 0.00874 0.01578 0.01981 0.01998 0.02013 0.02086 0.02090 0.02095 0.02097 0.02135 0.02166 0.02168 0.02170 0.02177 0.02178 0.02182 0.02241 0.03375 0.04478 0.05393 0.05644 0.05693 0.06177 0.06816 0.08561 0.10652 0.13622 0.14895 0.15418 0.15976 0.15999 0.16000 0.16000 0.16001 0.16011 0.16013 0.16118 0.16234 0.16892 0.18150 0.19458 0.21326 0.22023 0.22124 0.22626 0.23577 0.24502 0.24588 0.25018 0.25155 0.25362 0.27336 0.28119 0.30037 0.31601 0.33280 0.34058 0.34135 0.34164 0.34252 0.34389 0.34730 0.35041 0.35073 0.35175 0.35256 0.35261 0.35347 0.35506 0.38873 0.41438 0.42019 0.43673 0.44022 0.45664 0.45815 0.45848 0.46370 0.46722 0.50548 0.50954 0.51393 0.94051 RFO step: Lambda=-1.21772828D-07. 1 2 0.00137050 0.00000078 0.00000040 0.00000006 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 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 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 3.63913 3.63417 2.66883 1.88173 2.36006 2.73578 2.85085 2.65071 2.74168 2.71235 2.08168 2.08223 2.70996 2.71105 2.69858 2.07217 2.89629 2.86701 2.08424 2.64027 2.06838 2.63600 2.07227 2.06968 2.63730 2.07250 2.70320 2.07060 2.07018 2.08419 2.08325 2.08848 1.73544 1.90033 2.12051 2.08202 2.08063 2.07688 2.14043 2.06587 1.92509 1.84892 1.86008 1.97594 1.93693 1.91141 2.08715 2.08278 2.11326 2.12196 2.08001 2.08122 1.90476 1.87703 1.84763 1.96193 1.95678 1.91049 2.11161 2.08297 2.08834 2.10334 2.07583 2.10402 2.09494 2.08641 2.10183 2.11001 2.07129 2.10188 2.10364 2.09440 2.08511 2.09242 2.10080 2.08995 1.93595 1.92219 1.92654 1.90107 1.87684 1.90026 2.12366 1.93770 2.22178 2.96688 0.82249 -1.21224 2.63568 -1.51467 0.52640 0.01834 -3.11345 -3.11889 0.02422 0.01489 -3.12519 -1.38762 0.68059 2.83823 1.76179 -2.45319 -0.29555 -0.00934 3.13355 3.12462 -0.01568 -0.01037 3.13264 3.12977 -0.01040 -3.13381 0.03239 0.00929 -3.10770 0.00004 -3.13967 3.14019 0.00047 0.00424 -3.13945 -3.13591 0.00359 -0.00113 -3.13982 3.13917 0.00048 1.06774 -1.03817 -3.13699 -1.01314 -3.11905 1.06532 3.10895 1.00304 -1.09578 1.38119 -1.74992 -2.80500 0.34708 -0.61838 2.53370 -0.00185 -3.13416 3.11506 -0.01725 0.00582 -3.13870 -3.13768 0.00098 0.00334 3.13922 -3.13612 -0.00024 -0.00462 -3.14054 3.12774 -0.00818 -0.00009 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00010 0.00000 0.00005 0.00002 -0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00004 0.00001 -0.00005 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 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 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 -0.00002 0.00000 -0.00003 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 -0.00025 0.00008 0.00001 0.00000 0.00001 -0.00001 0.00012 -0.00001 -0.00002 -0.00002 0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00022 0.00004 -0.00004 -0.00001 0.00005 0.00001 -0.00001 0.00000 -0.00012 -0.00005 0.00006 0.00004 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00009 0.00005 -0.00001 0.00000 -0.00001 0.00006 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00010 -0.00002 -0.00004 0.00001 -0.00006 0.00007 -0.00001 0.00106 0.00110 0.00108 -0.00054 -0.00056 -0.00048 -0.00014 -0.00013 -0.00013 -0.00006 -0.00001 0.00005 -0.00002 -0.00014 -0.00005 -0.00014 -0.00025 -0.00016 0.00003 0.00001 0.00014 0.00012 0.00000 0.00002 -0.00006 -0.00004 -0.00006 -0.00003 0.00000 0.00004 -0.00001 0.00000 -0.00003 -0.00002 0.00003 -0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 -0.00042 -0.00037 -0.00042 -0.00042 -0.00037 -0.00042 -0.00049 -0.00044 -0.00049 -0.00014 -0.00013 -0.00022 -0.00021 -0.00019 -0.00018 0.00004 0.00005 0.00001 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00007 0.00002 -0.00005 0.00000 -0.00006 -0.00001 -0.00055 0.00004 -0.00004 -0.00010 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00005 0.00006 0.00004 -0.00004 0.00005 -0.00001 0.00000 0.00005 -0.00001 -0.00001 0.00002 0.00001 0.00004 0.00002 -0.00001 0.00029 -0.00008 0.00014 0.00010 -0.00024 -0.00006 0.00008 -0.00002 -0.00006 0.00022 0.00057 -0.00005 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-0.00010 0.00011 0.00013 -0.00005 -0.00003 -0.00120 -0.00110 -0.00123 -0.00122 -0.00112 -0.00124 -0.00136 -0.00126 -0.00139 0.00010 -0.00066 -0.00017 -0.00093 -0.00017 -0.00094 -0.00012 -0.00008 -0.00001 0.00003 -0.00017 -0.00019 -0.00017 -0.00018 -0.00006 0.00007 -0.00006 0.00008 0.00015 0.00002 0.00012 -0.00002 3.63833 3.63429 2.66880 1.88163 2.36008 2.73575 2.85098 2.65068 2.74169 2.71235 2.08174 2.08230 2.70998 2.71107 2.69860 2.07217 2.89629 2.86693 2.08432 2.64031 2.06834 2.63605 2.07226 2.06968 2.63734 2.07249 2.70320 2.07062 2.07018 2.08422 2.08326 2.08848 1.73594 1.90030 2.12061 2.08210 2.08044 2.07683 2.14051 2.06585 1.92491 1.84909 1.86071 1.97593 1.93655 1.91125 2.08718 2.08281 2.11320 2.12191 2.08006 2.08121 1.90444 1.87721 1.84771 1.96193 1.95667 1.91066 2.11162 2.08309 2.08821 2.10331 2.07587 2.10400 2.09495 2.08640 2.10183 2.10999 2.07134 2.10186 2.10364 2.09439 2.08512 2.09242 2.10082 2.08993 1.93600 1.92203 1.92673 1.90105 1.87669 1.90035 2.12380 1.93768 2.22167 2.96773 0.82334 -1.21157 2.63592 -1.51449 0.52689 0.01860 -3.11390 -3.11911 0.02396 0.01473 -3.12538 -1.38764 0.68066 2.83778 1.76170 -2.45319 -0.29607 -0.00928 3.13377 3.12474 -0.01539 -0.01028 3.13270 3.12990 -0.01031 -3.13378 0.03231 0.00929 -3.10781 0.00011 -3.13961 3.14030 0.00057 0.00418 -3.13951 -3.13601 0.00348 -0.00101 -3.13969 3.13912 0.00045 1.06654 -1.03927 -3.13821 -1.01435 -3.12016 1.06408 3.10759 1.00178 -1.09716 1.38129 -1.75058 -2.80517 0.34615 -0.61855 2.53276 -0.00197 -3.13425 3.11506 -0.01722 0.00564 -3.13889 -3.13785 0.00080 0.00328 3.13929 -3.13618 -0.00016 -0.00447 -3.14052 3.12785 -0.00820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000018 0.006913 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853898e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 6 9 17 31 17 5 6 8 7 10 18 19 11 13 12 20 16 17 21 14 22 12 23 24 15 25 15 26 27 28 29 30 1.9257 1.9231 1.4123 0.9958 1.2489 1.4477 1.5086 1.4027 1.4508 1.4353 1.1016 1.1019 1.434 1.4346 1.428 1.0965 1.5327 1.5172 1.1029 1.3972 1.0945 1.3949 1.0966 1.0952 1.3956 1.0967 1.4305 1.0957 1.0955 1.1029 1.1024 1.1052 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 17 5 5 6 4 4 7 1 1 1 4 4 18 5 5 11 4 4 12 1 1 1 16 16 17 5 5 14 7 7 12 8 8 11 7 7 15 10 10 15 13 13 14 9 9 9 28 28 29 2 2 3 1 2 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 9 31 6 8 8 7 10 10 4 18 19 18 19 19 11 13 13 12 20 20 16 17 21 17 21 21 14 22 22 12 23 23 11 24 24 15 25 25 15 26 26 14 27 27 28 29 30 29 30 30 3 9 9 99.4331 108.881 121.4965 119.2908 119.2112 118.9966 122.6379 118.3654 110.2993 105.9352 106.5747 113.213 110.9777 109.516 119.5847 119.3343 121.0809 121.5794 119.1755 119.245 109.1346 107.5459 105.8612 112.4101 112.1151 109.463 120.9864 119.3453 119.6533 120.5123 118.9362 120.5514 120.031 119.5427 120.4261 120.8947 118.6761 120.4291 120.5295 120.0002 119.4682 119.8867 120.3672 119.7453 110.9217 110.1332 110.3826 108.9233 107.5348 108.8769 121.6765 111.022 127.2988 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 6 31 31 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 10 10 4 4 7 7 5 5 13 13 5 5 11 11 4 4 20 20 1 1 1 17 17 17 21 21 21 1 1 16 16 21 21 5 5 22 22 7 7 23 23 7 7 25 25 10 10 26 1 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 6 9 9 9 17 17 5 5 5 5 6 6 6 6 6 6 8 8 8 8 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 4 18 19 16 17 21 3 9 7 10 7 10 1 18 19 1 18 19 12 20 12 20 11 13 11 13 14 22 14 22 12 23 12 23 15 25 15 25 11 24 11 24 28 29 30 28 29 30 28 29 30 2 3 2 3 2 3 15 26 15 26 8 24 8 24 14 27 14 27 13 27 13 169.9898 47.125 -69.456 151.0132 -86.784 30.1603 1.0506 -178.3878 -178.6991 1.3875 0.8531 -179.0603 -79.5046 38.995 162.6187 100.9429 -140.5575 -16.9338 -0.535 179.5391 179.0275 -0.8984 -0.5943 179.4871 179.3227 -0.5958 -179.5538 1.8559 0.5323 -178.0579 0.0025 -179.89 179.9196 0.0271 0.2427 -179.8772 -179.6745 0.2055 -0.0645 -179.8983 179.8614 0.0276 61.1768 -59.483 -179.7362 -58.0484 -178.7083 61.0386 178.1296 57.4698 -62.7834 79.1363 -100.2629 -160.7146 19.8861 -35.4304 145.1704 -0.106 -179.5742 178.4799 -0.9883 0.3333 -179.8344 -179.7759 0.0563 0.1914 179.864 -179.6866 -0.014 -0.265 -179.9396 179.206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.21359999999987 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658731 0.000000 3.171782 2.268946 0.000000 2.758787 4.852126 4.807447 0.000000 3.583832 5.498902 5.047194 1.404386 0.000000 1.816323 3.427038 3.621008 1.497728 2.538932 0.000000 4.793886 6.896985 6.426798 2.433178 1.415425 3.824818 0.000000 3.515361 5.817268 6.018385 1.395099 2.432617 2.471109 2.808648 0.000000 1.807348 2.387341 2.432972 4.132787 4.992415 2.741468 6.326086 4.906209 0.000000 3.758757 5.099417 4.285347 2.449945 1.404307 2.932102 2.432916 3.723640 4.899911 0.000000 5.252079 7.595256 7.368906 2.788811 2.432881 4.285422 1.404371 2.414024 6.842597 3.711994 0.000000 4.725018 7.132959 7.196225 2.414012 2.808425 3.761835 2.432806 1.391662 6.238025 4.212661 1.395169 0.000000 5.839779 7.755741 7.039453 3.712436 2.433175 4.972064 1.404497 4.213073 7.331581 2.788819 2.450279 3.724086 0.000000 5.029977 6.222862 5.176054 3.723748 2.432702 4.327119 2.808524 4.865263 6.150615 1.395077 4.212821 5.060456 2.414090 0.000000 5.938817 7.467659 6.508242 4.212981 2.808665 5.174088 2.432777 5.060603 7.257679 2.414072 3.723957 4.865524 1.395132 1.391797 0.000000 2.733705 3.472873 3.054907 5.408906 6.206074 4.139812 7.484279 6.098233 1.523732 6.056595 7.983394 7.375302 8.435730 7.206585 8.315190 0.000000 2.700997 1.359476 1.224237 4.433305 4.997035 3.035758 6.407657 5.486586 1.514382 4.534725 7.165976 6.776457 7.229266 5.648594 6.908425 2.513781 0.000000 2.448186 2.809749 3.059362 2.146797 2.727825 1.092768 4.103678 3.317450 2.882151 2.653511 4.809004 4.499552 5.055826 3.979241 5.007726 4.346688 2.598330 0.000000 2.386972 3.402026 4.200542 2.125538 3.378771 1.097783 4.526080 2.566195 2.867422 3.924609 4.731276 3.937130 5.768290 5.310318 6.092483 4.288623 3.340351 1.732133 0.000000 3.549098 5.743730 6.222634 2.165787 3.422732 2.672175 3.895537 1.087020 4.723221 4.612069 3.391989 2.140612 5.300006 5.840280 6.124729 5.859657 5.505633 3.621140 2.352221 0.000000 2.392667 2.406455 3.288988 4.291690 5.356499 2.869144 6.652342 4.844384 1.095708 5.454705 7.005569 6.226386 7.772773 6.780585 7.828091 2.141020 2.146062 3.096320 2.562373 4.452435 0.000000 3.296428 4.146433 3.234165 2.740251 2.191491 2.621482 3.437505 4.128902 4.120177 1.085518 4.618249 4.893282 3.872777 2.115580 3.372356 5.271500 3.553535 2.072226 3.624496 4.841636 4.743487 0.000000 6.291810 8.675095 8.413569 3.876610 3.425522 5.372758 2.169879 3.391239 7.913871 4.598570 1.087989 2.142895 2.702759 4.863598 4.092286 9.021400 8.245070 5.882274 5.789904 4.275179 8.074720 5.572808 0.000000 5.497790 7.943565 8.136101 3.398566 3.894570 4.622246 3.414815 2.151503 6.968402 5.298796 2.153712 1.086145 4.601015 6.119768 5.831335 8.048094 7.632741 5.425187 4.616952 2.461060 6.848488 5.964769 2.461038 0.000000 6.799541 8.818820 8.120916 4.599103 3.425880 5.945517 2.170142 4.863942 8.348482 3.876698 2.702978 4.092563 1.088068 3.391404 2.142936 9.431780 8.301299 6.089794 6.680312 5.931961 8.761443 4.960181 2.498365 4.786719 0.000000 5.515425 6.288217 5.040489 4.601207 3.415137 4.953774 3.894748 5.831498 6.419419 2.154255 5.299038 6.120008 3.398369 1.086227 2.151124 7.387509 5.709434 4.436361 5.951353 6.757491 7.132472 2.422394 5.934002 7.187310 4.284641 0.000000 6.940516 8.358963 7.288204 5.299136 3.894828 6.233968 3.414988 6.120029 8.224082 3.398513 4.601190 5.831567 2.153915 2.151437 1.086164 9.231203 7.794778 6.010831 7.161682 7.191544 8.838102 4.259717 4.786839 6.746672 2.461405 2.477508 0.000000 2.959498 3.975486 2.869212 5.655720 6.239649 4.514057 7.488037 6.469018 2.184534 5.927719 8.108875 7.661603 8.300865 6.935771 8.059571 1.096207 2.788190 4.651494 4.896786 6.386493 3.071211 5.136747 9.119721 8.401114 9.294154 7.016985 8.902149 0.000000 2.950452 4.344676 4.081157 5.617708 6.534255 4.475416 7.714718 6.081008 2.178686 6.587948 8.043604 7.315608 8.748889 7.777920 8.777030 1.095509 3.472939 4.912432 4.510452 5.714991 2.482173 5.927269 9.043550 7.870094 9.688208 8.067809 9.723348 1.779062 0.000000 3.712960 3.425548 3.337404 6.272306 7.083559 4.902715 8.407408 6.974567 2.161727 6.855667 8.930167 8.295125 9.349190 7.990700 9.166092 1.095988 2.759131 4.963338 4.926805 6.677169 2.486322 5.984749 9.985422 8.958352 10.369132 8.088803 10.066458 1.760661 1.768777 0.000000 4.406972 0.980960 2.389852 5.351520 5.803658 4.035227 7.186646 6.417274 3.259602 5.213554 8.002169 7.670988 7.910728 6.187285 7.479886 4.252508 1.950065 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-0.00246 0.00395 -0.00247 0.00573 0.00160 -0.01789 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74104 1.22735 0.97761 1.00827 1.07399 0.87667 1.78871 1.81275 1.79518 0.21270 0.20857 0.21154 0.57283 0.88530 0.65828 0.29269 0.90799 0.47070 1.13230 0.85941 0.95320 0.86675 1.25329 1.17056 1.05032 0.49720 0.37481 0.23830 1.13249 0.85918 0.97624 0.83446 1.02562 1.11657 1.25410 0.36144 0.22835 0.41163 1.17431 0.81382 0.75292 0.36429 0.89112 0.93629 0.78684 -0.21313 -0.12802 0.19611 1.17425 0.81367 0.75635 0.42681 0.92792 0.93754 0.79177 -0.16048 -0.04421 0.19418 1.17417 0.81405 0.70493 0.91191 0.88927 0.96751 0.85786 0.09522 0.36128 0.14890 1.17427 0.81374 0.75977 0.37507 0.92774 0.94101 0.78357 -0.30118 -0.08744 0.18884 1.17435 0.81399 0.75438 0.53098 0.93214 0.93616 0.76797 0.12896 0.13027 0.24720 1.17423 0.81410 0.71420 0.72966 0.85596 0.89293 0.91827 0.06017 0.20265 0.14278 1.17432 0.81393 0.75217 0.55454 0.95045 0.92411 0.76243 0.18040 0.02122 0.24398 1.17434 0.81397 0.75276 0.55557 0.94152 0.92465 0.76486 0.20520 0.08578 0.24289 1.17436 0.81410 0.75442 0.50864 0.92420 0.94460 0.76254 -0.00879 0.13838 0.23645 1.17434 0.81397 0.75219 0.54847 0.93854 0.92735 0.76508 0.18395 0.09744 0.24395 1.17437 0.81407 0.75462 0.52027 0.92273 0.94669 0.75916 -0.00226 0.15283 0.23639 1.17437 0.81410 0.75505 0.51628 0.92874 0.93876 0.76108 0.03814 0.07831 0.23963 1.17419 0.81433 0.72361 0.69681 0.88906 0.94924 0.89072 0.16243 0.22309 0.17064 1.17460 0.81388 0.80916 0.19573 0.72751 0.92515 0.80569 0.18105 0.09408 0.05760 0.51736 0.20436 0.51449 0.19153 0.52043 0.23208 0.51261 0.18718 0.52031 0.22407 0.51981 0.23737 0.52070 0.24588 0.51992 0.23907 0.52038 0.24364 0.52068 0.24565 0.50896 0.23559 0.51097 0.24593 0.51239 0.25954 0.47739 0.14396 -0.6311 0.8526 2.0956 2.3488 -90.1886 -100.6769 -109.1140 -2.6307 -5.9446 -3.4179 9.8046 -0.6838 -9.1208 -2.6307 -5.9446 -3.4179 55.3696 -17.6716 31.2027 42.1750 0.1677 3.2030 -5.4263 -18.8788 19.4008 22.2939 -4537.8192 -1363.8168 -440.9835 43.2529 -93.6357 28.7464 30.5195 -74.8652 -11.7009 -1029.8154 -900.1882 -328.6002 -66.0616 -64.8296 60.4972 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 0 232.21359999999987 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311704 0.000000 3.625196 2.325230 0.000000 2.828451 4.475202 5.804561 0.000000 3.546329 4.709357 5.963702 1.447714 0.000000 1.925746 3.284350 4.675616 1.508603 2.579503 0.000000 4.813565 6.136524 7.330292 2.497433 1.450837 3.894560 0.000000 3.713133 5.734718 7.023645 1.402693 2.459762 2.511749 2.837703 0.000000 1.923119 2.415276 2.481498 4.304552 5.027871 2.936127 6.424817 5.243471 0.000000 3.633129 3.966961 5.126318 2.529303 1.435316 3.011137 2.478656 3.790946 4.787975 0.000000 5.371427 7.105893 8.329679 2.860727 2.493156 4.368544 1.434050 2.445173 7.074099 3.790793 0.000000 4.924336 6.940833 8.199543 2.470781 2.859199 3.840651 2.456327 1.428027 6.578813 4.293612 1.394911 0.000000 5.826943 6.784456 7.867296 3.806357 2.490473 5.069641 1.434624 4.272276 7.364405 2.835632 2.497764 3.770678 0.000000 4.883835 4.919468 5.882461 3.802363 2.465176 4.408163 2.845027 4.924488 5.983612 1.397169 4.279038 5.125687 2.446114 0.000000 5.862292 6.285146 7.252452 4.310057 2.862776 5.278313 2.462094 5.123806 7.186078 2.455372 3.774285 4.918362 1.395598 1.430473 0.000000 2.824836 3.751491 2.918344 5.521023 6.289980 4.246360 7.617071 6.290801 1.532651 6.098375 8.174753 7.600338 8.562839 7.237608 8.406036 0.000000 2.785556 1.412285 1.248892 4.811356 5.155115 3.558393 6.579860 5.996207 1.517154 4.496641 7.485812 7.241983 7.277638 5.473482 6.819616 2.534504 0.000000 2.467147 2.441912 4.232808 2.190754 2.809193 1.101580 4.210269 3.367682 2.907792 2.786811 4.919363 4.592136 5.194639 4.115861 5.163687 4.398388 3.095426 0.000000 2.476537 3.813387 5.240415 2.163380 3.475478 1.101870 4.646977 2.615969 3.136488 4.068427 4.848700 4.035080 5.925495 5.459912 6.262211 4.299325 4.048205 1.799606 0.000000 3.817672 5.960977 7.221623 2.160921 3.453598 2.697585 3.934169 1.096544 5.160773 4.684039 3.430768 2.184420 5.368772 5.906145 6.197280 6.076748 6.132972 3.645510 2.351360 0.000000 2.464602 2.510658 3.277455 4.269008 5.178050 2.775203 6.578123 5.092559 1.102933 5.084739 7.119968 6.495487 7.617474 6.362050 7.532966 2.199602 2.152513 2.683449 2.644718 4.867895 0.000000 3.076255 2.895509 4.091896 2.765462 2.190427 2.650471 3.472134 4.156749 3.890446 1.094541 4.677332 4.946310 3.929860 2.159469 3.445332 5.242917 3.443312 2.177595 3.716510 4.869904 4.218951 0.000000 6.418211 8.153968 9.348076 3.957312 3.481644 5.465084 2.186495 3.445036 8.152680 4.662638 1.096597 2.168728 2.718584 4.908009 4.109342 9.225729 8.542276 5.997072 5.922486 4.342060 8.214885 5.625470 0.000000 5.736792 7.893958 9.138448 3.452133 3.954276 4.698106 3.452777 2.186580 7.369149 5.388813 2.166260 1.095229 4.660942 6.196159 5.895215 8.295639 8.155273 5.510526 4.698882 2.503768 7.224685 6.024245 2.506976 0.000000 6.800441 7.877393 8.942858 4.678734 3.478127 6.033798 2.184250 4.899753 8.403284 3.932330 2.714286 4.103818 1.096722 3.445889 2.168153 9.568358 8.362090 6.221326 6.822583 5.977044 8.644960 5.026536 2.472760 4.809846 0.000000 5.337761 4.843334 5.624891 4.690339 3.457378 5.047902 3.940655 5.904450 6.174014 2.164159 5.374653 6.197736 3.432820 1.095716 2.188373 7.391217 5.407709 4.589146 6.116167 6.837479 6.622165 2.486611 5.984914 7.275388 4.344753 0.000000 6.853956 7.094379 7.954721 5.405539 3.958187 6.346078 3.457009 6.193525 8.120711 3.441632 4.661695 5.893443 2.166472 2.191197 1.095492 9.314737 7.637020 6.174146 7.341869 7.274266 8.510302 4.340978 4.811761 6.820016 2.504871 2.513037 0.000000 3.015811 4.153256 2.769766 5.838574 6.426370 4.729878 7.692732 6.660242 2.184638 6.132042 8.321719 7.871845 8.523305 7.142493 8.291328 1.102904 2.788120 4.905779 4.975764 6.566268 3.113372 5.315376 9.331907 8.601101 9.511148 7.228961 9.134958 0.000000 2.987756 4.563032 3.996201 5.545964 6.494603 4.343484 7.744616 6.083011 2.174272 6.539477 8.114285 7.385857 8.808738 7.756462 8.819989 1.102409 3.484799 4.723290 4.186254 5.708134 2.528709 5.794947 9.146476 7.959554 9.762339 8.040716 9.779841 1.794522 0.000000 3.825013 3.970398 3.011094 6.414592 7.177662 5.044927 8.549703 7.214075 2.179523 6.888983 9.146128 8.562138 9.470439 7.998105 9.237047 1.105176 2.804121 5.034300 5.019206 6.958293 2.567282 5.950934 10.212634 9.257509 10.501530 8.055962 10.120834 1.781091 1.795852 0.000000 4.119584 0.995768 2.393453 5.148643 5.141418 4.113640 6.508251 6.473039 3.279266 4.165481 7.603877 7.590933 6.966364 4.869690 6.281382 4.481273 1.973899 3.198832 4.730734 6.799411 3.471213 3.104818 8.609583 8.588727 8.056926 4.579228 6.972581 4.739042 5.387105 4.602211 0.000000 0.7512889 0.2475446 0.2006123 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 45548 LenC2= 8074 LenP2D= 26004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1089.08045557899 -1089.09914529328 -0.018689714287 -1089.29583194231 -0.196686649037 -1088.58641009899 0.709421843324 -1089.34493951043 -0.758529411443 -1089.41364134132 -0.068701830889 -1089.41540019320 -0.001758851874 -1089.41548111796 -0.000080924764 -1089.41549295765 -0.000011839693 -1089.41564370602 -0.000150748371 -1089.41564266943 0.000001036589 -1089.41564419407 -0.000001524631 -1089.41564418443 0.000000009638 -1089.41564424407 -0.000000059646 -1089.41564424580 -0.000000001730 -1089.41564424606 -0.000000000254 -1089.41564424606 -0.000000000005 -1089.41564424608 -0.000000000020 -1089.41564425 18 1.086114061570e+03 -5.081046319644e+03 1.643773820649e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887577. IVT= 149628 IEndB= 149628 NGot= 2818572288 MDV= 2591119480 LenX= 2591119480 LenY= 2591076603 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.48291039e-01 3.35458286e-01 8.24491206e-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 16 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017101046 0.003969404 -0.040131626 -0.006117117 0.018165655 0.025586392 0.005750631 -0.038828053 -0.015705464 -0.019611079 0.023243292 0.003690951 -0.009687132 -0.004705309 0.000658354 0.008266318 0.006493543 0.029385426 0.010821845 0.001938355 -0.001457770 -0.013472626 -0.002569535 0.002009469 -0.020037180 0.003502991 0.012267089 -0.003501157 -0.027336459 -0.001775987 0.006491492 0.022182754 0.000673982 0.024756185 0.002683630 -0.003914309 0.011918049 -0.019743480 -0.003223883 -0.023105428 -0.001996599 0.003663427 0.025630795 0.004909175 -0.003479649 -0.006124878 -0.004272748 -0.005362680 -0.005915791 0.021269875 -0.011270044 -0.002693385 -0.009271416 -0.001181878 -0.001299287 0.005175747 0.002063941 -0.006023333 0.002545314 0.000997609 -0.000836825 0.001887000 0.006049139 -0.006721714 0.003732140 0.000080526 0.005993391 -0.001611697 -0.001081314 0.002733233 0.005755631 0.000131108 0.005197774 0.003512688 -0.000497389 -0.002896889 -0.005537290 -0.000153264 0.004426695 -0.004724598 -0.001088380 0.003008450 -0.003596312 -0.003027299 0.002069057 0.004856437 -0.001428911 -0.005732231 0.000114411 0.002902554 -0.000388910 -0.011744545 0.004619879 0.040131626 0.011727064 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1089.43876064676 -1089.43884150934 -0.000080862588 -1089.43884030528 0.000001204063 -1089.43887447324 -0.000034167956 -1089.43887411332 0.000000359922 -1089.43887473882 -0.000000625509 -1089.43887495977 -0.000000220944 -1089.43887496893 -0.000000009158 -1089.43887496937 -0.000000000443 -1089.43887496947 -0.000000000103 -1089.43887496948 -0.000000000009 -1089.43887497 11 1.084861679983e+03 -5.034173734606e+03 1.621094591108e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231887577. IVT= 149628 IEndB= 149628 NGot= 2818572288 MDV= 2591119480 LenX= 2591119480 LenY= 2591076603 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= 21321 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.086036 -18.819601 -18.774972 -10.045538 -9.956980 -9.932120 -9.924288 -9.920311 -9.919342 -9.910941 -9.910374 -9.909883 -9.909021 -9.908711 -9.908299 -9.906017 -9.900249 -7.686169 -5.709878 -5.705241 -5.694739 -1.023080 -0.944184 -0.799664 -0.758736 -0.748109 -0.721369 -0.678258 -0.674085 -0.648143 -0.621588 -0.589553 -0.562936 -0.556828 -0.526725 -0.518326 -0.465316 -0.464518 -0.457461 -0.445426 -0.424308 -0.420047 -0.408133 -0.395938 -0.385508 -0.379625 -0.374302 -0.362044 -0.359689 -0.355543 -0.350511 -0.348662 -0.334768 -0.330335 -0.322228 -0.298586 -0.294696 -0.289698 -0.284478 -0.280352 -0.252765 -0.243737 -0.225335 -0.198633 -0.194656 -0.078760 -0.070759 -0.044442 -0.023250 0.004524 0.023721 0.032728 0.051410 0.088432 0.098337 0.102889 0.109665 0.115632 0.126430 0.127679 0.131177 0.136584 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57.376519 105.854559 105.842504 495.187726 1.084861679983D+03 PT3566.600S Wed Aug 9 21:03:36 2017 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.277832 -0.396138 -0.200073 0.425449 0.182188 -0.925098 0.424600 -0.416393 -0.504966 -0.377549 -0.461546 -0.248893 -0.445286 -0.278849 -0.244456 -0.694113 0.215553 0.278278 0.293975 0.247485 0.300218 0.255620 0.242820 0.233420 0.241013 0.235975 0.233665 0.255453 0.243097 0.228069 0.378650 0.00000 -9.93212 -9.92429 -9.92031 -9.91934 -9.91094 -9.91037 -9.90988 -9.90902 -9.90871 -9.90830 -9.90602 -9.90025 -7.68617 -5.70988 -5.70524 -5.69474 -1.02308 -0.94418 -0.79966 -0.75874 -0.74811 -0.72137 -0.67826 -0.67409 -0.64814 -0.62159 -0.58955 -0.56294 -0.55683 -0.52673 -0.51833 -0.46532 -0.46452 -0.45746 -0.44543 -0.42431 -0.42005 -0.40813 -0.39594 -0.38551 -0.37962 -0.37430 -0.36204 -0.35969 -0.35554 -0.35051 -0.34866 -0.33477 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08604 -18.81960 -18.77497 -10.04554 -9.95698 -9.93212 -9.92429 -9.92031 -9.91934 -9.91094 -9.91037 -9.90988 -9.90902 -9.90871 -9.90830 -9.90602 -9.90025 -7.68617 -5.70988 -5.70524 -5.69474 -1.02308 -0.94418 -0.79966 -0.75874 -0.74811 -0.72137 -0.67826 -0.67409 -0.64814 -0.62159 -0.58955 -0.56294 -0.55683 -0.52673 -0.51833 -0.46532 -0.46452 -0.45746 -0.44543 -0.42431 -0.42005 -0.40813 -0.39594 -0.38551 -0.37962 -0.37430 -0.36204 -0.35969 -0.35554 -0.35051 -0.34866 -0.33477 -0.33034 -0.32223 -0.29859 -0.29470 -0.28970 -0.28448 -0.28035 -0.25276 -0.24374 -0.22534 -0.19863 -0.19466 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0.06976 -0.10238 -0.05124 -0.04413 -0.02625 -0.18191 0.00963 0.02373 0.02827 -0.07966 0.23916 -0.06452 -0.00683 0.05496 0.03759 0.11057 0.07414 -0.16943 0.10815 -0.01201 0.06023 0.05240 -0.64881 0.46851 -0.24131 -1.50659 0.07597 -0.04629 0.69359 -0.70927 0.00094 0.59411 -0.12386 0.03963 -0.08914 0.39365 0.41460 0.02886 0.47363 0.10855 0.05099 -0.00517 -0.07323 -0.12143 0.62239 0.00343 0.00966 0.15615 -0.12829 -0.18040 -0.29783 0.10493 -0.11139 -0.05792 0.04531 0.03267 0.24672 0.37994 -0.02486 0.00601 0.05984 -0.01765 -0.01096 -0.00445 0.00316 -0.06267 -0.02719 -0.00383 -0.01031 0.02402 0.03283 0.00836 -0.00548 0.00602 -0.00477 0.00275 -0.00553 0.00002 -0.00254 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 0.74110 1.22726 0.97888 1.00766 1.07916 0.89462 1.78876 1.81077 1.79382 0.21307 0.20943 0.21232 0.56699 0.85196 0.63154 0.37286 0.91721 0.51427 1.13238 0.85937 0.95273 0.89527 1.23166 1.09652 1.11297 0.48430 0.31540 0.35383 1.13255 0.85914 0.97966 0.84783 1.04446 1.16363 1.16409 0.34923 0.29930 0.37861 1.17437 0.81390 0.75270 0.38932 0.88133 0.92317 0.78152 -0.18461 -0.16643 0.20453 1.17435 0.81374 0.75126 0.50322 0.90678 0.91871 0.77759 -0.18198 -0.04937 0.20137 1.17431 0.81405 0.70932 0.89851 0.86646 0.96234 0.82005 0.11341 0.35750 0.16830 1.17436 0.81381 0.75581 0.43998 0.90967 0.92500 0.77099 -0.31513 -0.07624 0.19667 1.17440 0.81403 0.75372 0.55485 0.91743 0.93125 0.76011 0.12941 0.14195 0.25032 1.17437 0.81410 0.71480 0.74384 0.81559 0.86423 0.92253 0.10464 0.15044 0.15398 1.17437 0.81395 0.75272 0.56181 0.94498 0.91282 0.75750 0.17967 0.01956 0.25003 1.17438 0.81400 0.75336 0.56539 0.93520 0.91711 0.75885 0.19008 0.09361 0.24675 1.17440 0.81414 0.75376 0.52382 0.90968 0.94072 0.75988 0.00991 0.11631 0.24071 1.17438 0.81400 0.75257 0.55662 0.93124 0.91923 0.76141 0.18029 0.09135 0.24980 1.17441 0.81411 0.75428 0.53378 0.90951 0.93991 0.75526 0.00168 0.13305 0.24318 1.17441 0.81415 0.75436 0.53262 0.91259 0.93674 0.75630 0.03072 0.08921 0.24121 1.17422 0.81436 0.72350 0.70055 0.88192 0.93529 0.89764 0.15412 0.20836 0.17919 1.17473 0.81396 0.81190 0.21055 0.73041 0.92117 0.75905 0.15221 0.08711 0.07753 0.50580 0.18677 0.51260 0.20946 0.51635 0.24778 0.50841 0.20193 0.51583 0.22867 0.51563 0.24470 0.51598 0.25495 0.51585 0.24690 0.51619 0.25805 0.51603 0.25515 0.50630 0.24512 0.50807 0.25646 0.50749 0.26743 0.47207 0.14916 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.188317 -0.434411 -0.218500 0.430198 0.184323 -0.884257 0.405068 -0.427461 -0.458524 -0.367426 -0.448729 -0.243329 -0.430897 -0.259174 -0.242308 -0.669157 0.261393 0.307428 0.277942 0.235869 0.289654 0.255505 0.239672 0.229062 0.237250 0.225766 0.228821 0.248577 0.235471 0.225083 0.378772 0.00000 2.50625745e-01 4.30976285e-01 8.40971924e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6370 1.0954 2.1375 2.4849 -98.7864 -97.2853 -112.9223 -6.6978 -7.9335 -3.8924 4.2116 5.7127 -9.9243 -6.6978 -7.9335 -3.8924 119.0079 -15.7504 28.9044 46.5375 34.9572 16.7902 7.6497 -9.1390 28.7913 17.3436 -4923.3287 -1474.7131 -406.1015 -263.7139 -274.7823 -80.8917 17.4606 -165.9370 42.3793 -1123.9968 -965.3325 -355.7155 -55.7688 -124.6597 -12.5605 0 -1089.438875 9.323E-9 2.833E-5 3.1312248,4.2472458,-7.3784706,-4.9796819,-5.8983663,-2.8939343 C01 [X(C14H14O2S1)] 0.2506257 0.4309763 0.8409719 @ 0.000049961 0.000011648 0.000080112 -0.000005216 -0.000033259 0.000036005 -0.000018883 0.000033625 -0.000000802 0.000052153 -0.000040356 0.000006129 -0.000011665 -0.000000128 -0.000003371 -0.000063916 0.000014370 -0.000150436 -0.000033093 0.000001116 0.000005913 -0.000051753 0.000015097 0.000007381 -0.000014809 -0.000051662 0.000021967 -0.000028064 0.000043304 0.000003755 0.000038812 -0.000021979 0.000006540 -0.000004005 0.000013574 0.000007306 0.000031699 0.000030618 0.000004986 0.000022255 -0.000018245 0.000000630 -0.000017777 -0.000019232 -0.000003231 0.000006169 0.000012850 0.000007242 0.000023858 -0.000043542 -0.000055967 -0.000011667 -0.000011721 0.000007228 0.000035433 0.000015958 0.000034421 0.000007573 0.000003010 0.000008351 -0.000016427 0.000026860 0.000002010 0.000020154 -0.000015150 -0.000001162 -0.000005101 0.000005806 0.000000831 0.000000848 0.000000744 0.000014302 -0.000003620 -0.000008223 0.000002414 -0.000004177 -0.000004904 0.000001756 0.000000170 -0.000002044 0.000002576 -0.000002486 -0.000002857 -0.000013720 0.000010786 0.000005734 0.000003846 -0.000004304 -0.000006540 -0.000022470 -0.000002906 0.000045530 -0.000014543 232.21359999999987 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000110638 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H14O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.21359999999987 0 1 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9378.inp" -scrdir="/scratch/" chk=000110638-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000110638 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000168 0.000045 0.059967 0.012496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.084235e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1238.7786366247 206 476 206 65 65 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 31 31 31 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 0 232.21359999999987 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.311704 0.000000 3.625196 2.325229 0.000000 2.828450 4.475202 5.804561 0.000000 3.546328 4.709357 5.963702 1.447714 0.000000 1.925745 3.284350 4.675615 1.508603 2.579502 0.000000 4.813565 6.136524 7.330292 2.497433 1.450837 3.894560 0.000000 3.713133 5.734718 7.023646 1.402694 2.459762 2.511750 2.837703 0.000000 1.923120 2.415276 2.481497 4.304553 5.027871 2.936128 6.424818 5.243472 0.000000 3.633128 3.966961 5.126318 2.529302 1.435316 3.011137 2.478656 3.790946 4.787975 0.000000 5.371427 7.105893 8.329679 2.860727 2.493155 4.368544 1.434049 2.445173 7.074099 3.790792 0.000000 4.924335 6.940833 8.199543 2.470781 2.859199 3.840651 2.456327 1.428026 6.578813 4.293611 1.394911 0.000000 5.826943 6.784456 7.867297 3.806357 2.490473 5.069642 1.434625 4.272277 7.364405 2.835632 2.497764 3.770679 0.000000 4.883835 4.919468 5.882461 3.802363 2.465176 4.408163 2.845027 4.924488 5.983612 1.397169 4.279037 5.125687 2.446114 0.000000 5.862291 6.285145 7.252452 4.310057 2.862776 5.278313 2.462094 5.123806 7.186078 2.455372 3.774285 4.918362 1.395598 1.430473 0.000000 2.824836 3.751492 2.918343 5.521022 6.289979 4.246359 7.617071 6.290801 1.532650 6.098375 8.174752 7.600338 8.562838 7.237607 8.406036 0.000000 2.785556 1.412285 1.248892 4.811355 5.155114 3.558392 6.579859 5.996207 1.517154 4.496641 7.485812 7.241983 7.277638 5.473482 6.819615 2.534504 0.000000 2.467146 2.441912 4.232808 2.190754 2.809193 1.101580 4.210270 3.367682 2.907792 2.786811 4.919363 4.592137 5.194640 4.115861 5.163687 4.398388 3.095426 0.000000 2.476537 3.813388 5.240415 2.163380 3.475478 1.101870 4.646977 2.615969 3.136489 4.068427 4.848699 4.035080 5.925495 5.459912 6.262211 4.299325 4.048205 1.799606 0.000000 3.817673 5.960977 7.221623 2.160922 3.453599 2.697586 3.934170 1.096545 5.160774 4.684039 3.430769 2.184420 5.368773 5.906146 6.197281 6.076748 6.132971 3.645510 2.351360 0.000000 2.464602 2.510659 3.277455 4.269008 5.178050 2.775203 6.578123 5.092559 1.102934 5.084739 7.119968 6.495487 7.617474 6.362050 7.532965 2.199603 2.152513 2.683449 2.644718 4.867895 0.000000 3.076254 2.895508 4.091895 2.765461 2.190427 2.650470 3.472134 4.156750 3.890446 1.094541 4.677332 4.946310 3.929861 2.159469 3.445332 5.242916 3.443311 2.177595 3.716510 4.869904 4.218951 0.000000 6.418210 8.153967 9.348076 3.957312 3.481644 5.465084 2.186494 3.445036 8.152680 4.662637 1.096597 2.168729 2.718584 4.908008 4.109342 9.225729 8.542276 5.997072 5.922486 4.342060 8.214885 5.625470 0.000000 5.736792 7.893958 9.138448 3.452134 3.954276 4.698106 3.452776 2.186580 7.369149 5.388813 2.166261 1.095229 4.660942 6.196159 5.895215 8.295639 8.155272 5.510526 4.698882 2.503768 7.224685 6.024245 2.506976 0.000000 6.800440 7.877392 8.942858 4.678734 3.478127 6.033797 2.184250 4.899752 8.403284 3.932330 2.714286 4.103818 1.096722 3.445889 2.168153 9.568358 8.362089 6.221326 6.822583 5.977045 8.644960 5.026536 2.472759 4.809846 0.000000 5.337761 4.843334 5.624891 4.690340 3.457379 5.047902 3.940656 5.904450 6.174014 2.164160 5.374654 6.197736 3.432821 1.095717 2.188373 7.391217 5.407708 4.589146 6.116167 6.837480 6.622165 2.486611 5.984914 7.275389 4.344753 0.000000 6.853955 7.094378 7.954721 5.405539 3.958187 6.346077 3.457009 6.193525 8.120711 3.441632 4.661695 5.893443 2.166471 2.191197 1.095492 9.314736 7.637019 6.174146 7.341869 7.274267 8.510302 4.340978 4.811761 6.820016 2.504871 2.513037 0.000000 3.015812 4.153256 2.769766 5.838573 6.426370 4.729878 7.692733 6.660242 2.184637 6.132042 8.321719 7.871845 8.523306 7.142493 8.291328 1.102903 2.788120 4.905778 4.975764 6.566269 3.113372 5.315375 9.331907 8.601102 9.511148 7.228961 9.134958 0.000000 2.987756 4.563031 3.996201 5.545963 6.494603 4.343484 7.744617 6.083012 2.174272 6.539477 8.114285 7.385857 8.808739 7.756461 8.819989 1.102409 3.484799 4.723289 4.186254 5.708134 2.528709 5.794946 9.146476 7.959554 9.762339 8.040716 9.779841 1.794521 0.000000 3.825014 3.970398 3.011093 6.414591 7.177661 5.044926 8.549704 7.214076 2.179523 6.888983 9.146128 8.562138 9.470439 7.998105 9.237046 1.105176 2.804122 5.034299 5.019206 6.958293 2.567282 5.950934 10.212634 9.257509 10.501529 8.055962 10.120834 1.781090 1.795851 0.000000 4.119584 0.995768 2.393453 5.148643 5.141418 4.113639 6.508252 6.473040 3.279266 4.165482 7.603877 7.590933 6.966365 4.869690 6.281382 4.481273 1.973898 3.198832 4.730734 6.799411 3.471213 3.104819 8.609583 8.588727 8.056926 4.579228 6.972581 4.739042 5.387105 4.602210 0.000000 C14H14O2S 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 0 232.21359999999987 AuxInfo=1/0/N:16,15,14,12,13,11,8,10,6,9,7,4,5,17,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,16.1/rA:31SOO1C3C3CC3C3CC3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;;s4;s1s4;s5;s4;s1;s5;s7;s8s11;s7;s10;s13s14;s9;s2s3s9;s6;s6;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7512889 0.2475447 0.2006123 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= 9045 NPrTT= 45548 LenC2= 8074 LenP2D= 26004. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 4.34D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1089.11227207482 -1089.08453921207 0.027732862759 -1089.30260138822 -0.218062176157 -1089.09687823990 0.205723148320 -1089.40934118778 -0.312462947877 -1089.43839039898 -0.029049211198 -1089.43877527217 -0.000384873195 -1089.43888099129 -0.000105719119 -1089.43889185839 -0.000010867094 -1089.43885750449 0.000034353895 -1089.43885598738 0.000001517111 -1089.43885804432 -0.000002056936 -1089.43885801321 0.000000031106 -1089.43885806469 -0.000000051479 -1089.43885806884 -0.000000004154 -1089.43885806908 -0.000000000235 -1089.43885806910 -0.000000000025 -1089.43885806910 0.000000000001 -1089.43885807 18 1.084861703251e+03 -5.034173730874e+03 1.621094532929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231887917. IVT= 149968 IEndB= 149968 NGot= 2818572288 MDV= 2591119140 LenX= 2591119140 LenY= 2591076263 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747202. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.55D-15 1.04D-09 XBig12= 5.22D+02 1.30D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.55D-15 1.04D-09 XBig12= 1.32D+02 1.81D+00. 93 vectors produced by pass 2 Test12= 9.55D-15 1.04D-09 XBig12= 7.27D-01 8.02D-02. 93 vectors produced by pass 3 Test12= 9.55D-15 1.04D-09 XBig12= 1.96D-04 1.19D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.04D-09 XBig12= 4.65D-08 1.99D-05. 10 vectors produced by pass 5 Test12= 9.55D-15 1.04D-09 XBig12= 2.66D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.04D-09 XBig12= 1.19D-15 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 458 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.088 4.448 206.745 4.526 -8.630 101.730 419.604 29.212 441.603 17.536 -32.336 191.774 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1647.400S Wed Aug 9 21:05:59 2017 -88.08604 -18.81960 -18.77497 -10.04554 -9.95698 -9.93212 -9.92429 -9.92030 -9.91934 -9.91094 -9.91037 -9.90988 -9.90902 -9.90871 -9.90830 -9.90602 -9.90025 -7.68617 -5.70988 -5.70525 -5.69475 -1.02308 -0.94418 -0.79966 -0.75874 -0.74811 -0.72137 -0.67826 -0.67409 -0.64814 -0.62159 -0.58955 -0.56294 -0.55683 -0.52673 -0.51833 -0.46532 -0.46452 -0.45746 -0.44543 -0.42431 -0.42005 -0.40813 -0.39594 -0.38551 -0.37963 -0.37430 -0.36205 -0.35969 -0.35554 -0.35051 -0.34866 -0.33477 -0.33034 -0.32223 -0.29859 -0.29470 -0.28970 -0.28448 -0.28035 -0.25276 -0.24374 -0.22533 -0.19863 -0.19466 -0.07876 -0.07076 -0.04444 -0.02325 0.00453 0.02372 0.03273 0.05141 0.08843 0.09834 0.10290 0.10967 0.11563 0.12643 0.12768 0.13117 0.13659 0.14320 0.14605 0.15008 0.16885 0.17396 0.17512 0.18295 0.19590 0.19929 0.20921 0.21732 0.21977 0.22634 0.24094 0.24757 0.25433 0.25997 0.26143 0.27837 0.28780 0.29376 0.29955 0.31338 0.31920 0.32298 0.32558 0.34349 0.34573 0.35076 0.36244 0.36660 0.37264 0.37663 0.38119 0.38341 0.38777 0.39326 0.40354 0.40561 0.41149 0.41864 0.42381 0.43088 0.43739 0.44999 0.45577 0.47876 0.48255 0.49299 0.49997 0.50913 0.53610 0.56692 0.57137 0.58519 0.59233 0.60228 0.61099 0.62826 0.63687 0.64407 0.64940 0.67470 0.69606 0.71332 0.73201 0.73355 0.76956 0.77716 0.78891 0.80756 0.81565 0.83880 0.86759 0.89318 0.90051 0.90816 0.94004 0.95477 0.96533 0.98223 0.99941 1.00803 1.01310 1.07388 1.08060 1.08962 1.10279 1.12222 1.15606 1.16959 1.17835 1.19094 1.22392 1.24291 1.26076 1.26970 1.30075 1.38425 1.43905 1.47560 1.57105 1.68524 5.15586 5.17136 5.28619 7.41107 22.28492 22.36757 22.47221 22.54460 22.56247 22.57183 22.61103 22.62662 22.64210 22.67283 22.69606 22.71924 22.76725 22.79217 41.44473 41.52227 191.64698 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 S O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H 0.188318 -0.434390 -0.218461 0.430184 0.184443 -0.884152 0.405074 -0.427602 -0.458529 -0.367468 -0.448733 -0.243331 -0.430861 -0.259152 -0.242350 -0.669193 0.261286 0.307392 0.277943 0.235905 0.289667 0.255509 0.239668 0.229059 0.237252 0.225752 0.228843 0.248577 0.235482 0.225089 0.378780 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 S O O C C C C C C C C C C C C C C 0.188318 -0.055610 -0.218461 0.430184 0.184443 -0.298818 0.405074 -0.191697 -0.168863 -0.111959 -0.209066 -0.014272 -0.193609 -0.033400 -0.013507 0.039956 0.261286 0.00000 -3.26082388e-01 -3.34260056e-01 8.59008581e-01 2.36087732e+02 4.44806558e+00 2.06744721e+02 4.52628473e+00 -8.63047522e+00 1.01729780e+02 -10.5728 -0.0015 -0.0009 -0.0006 5.1415 8.5895 23.1787 26.6023 47.2290 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.8895 26.5868 47.0471 67.5171 81.0459 120.2049 149.5602 178.7663 200.7690 209.8652 245.5234 259.3997 287.8299 305.8365 414.8490 428.8450 447.8340 472.0762 487.8574 507.5187 533.0239 549.5582 580.2247 583.2074 622.4584 632.6810 688.2469 700.7070 718.3569 746.7410 785.3905 792.3856 796.3039 815.1280 862.3819 882.9029 906.7556 924.8822 961.0985 984.9334 992.3969 993.3261 1016.8261 1022.5936 1041.0988 1073.9348 1079.0732 1117.0184 1131.4466 1152.5926 1175.4671 1183.0966 1193.1937 1236.9718 1244.0188 1246.3004 1255.1778 1280.8958 1336.1853 1379.9334 1399.4885 1407.4081 1420.7948 1442.0550 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