Gaussian 09 GINC-KIMIK2070 CBGUSER 000131576 EM64L-G09RevD.01 16-Jul-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 182.17809999999997 0 1 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10158.inp" -scrdir="/scratch/" chk=000131576.chk nprocshared=4 mem=3GB #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 000131576 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 4 6 7 13 9 24 25 5 14 15 12 16 17 8 10 8 9 18 11 11 19 20 21 22 23 26 27 28 1.815 1.7821 1.363 1.4259 1.4121 1.0112 1.0113 1.5246 1.0953 1.0947 1.5217 1.0968 1.0967 1.3947 1.3948 1.3949 1.3949 1.0846 1.3948 1.395 1.0872 1.087 1.0948 1.0945 1.0947 1.0951 1.0955 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 9 9 24 1 1 1 5 5 14 4 4 4 12 12 16 1 1 8 2 2 8 6 6 7 3 3 7 6 6 11 9 9 10 5 5 5 21 21 22 2 2 2 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 13 24 25 25 5 14 15 14 15 15 12 16 17 16 17 17 8 10 10 8 9 9 7 18 18 7 11 11 11 19 19 10 20 20 21 22 23 22 23 23 26 27 28 27 28 28 101.7408 116.9973 120.1409 119.782 120.0748 110.513 108.8579 109.6166 110.2243 109.5374 108.0484 111.1001 110.382 110.392 108.7212 108.6882 107.4589 120.0505 119.9486 120.0009 119.1328 120.8741 119.993 120.0037 117.1674 122.824 120.6044 119.3884 120.0072 120.0032 121.0495 118.9473 119.992 120.7405 119.2675 111.0017 110.2463 111.0203 108.0683 108.3242 108.0733 107.0291 111.6895 111.7164 106.7152 106.7289 112.5447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 4 4 13 13 7 7 7 24 24 25 25 1 1 1 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 10 10 1 1 8 8 2 2 9 9 2 2 8 8 3 3 7 7 6 6 19 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 4 4 4 6 6 7 7 13 13 13 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 14 15 8 10 8 9 26 27 28 7 11 7 11 12 16 17 12 16 17 12 16 17 21 22 23 21 22 23 21 22 23 7 18 7 18 11 19 11 19 6 18 6 18 3 11 3 11 10 20 10 20 9 20 9 20 179.9979 58.8114 -59.1775 60.0088 -119.998 0.0623 179.9952 -179.8211 63.7208 -63.3319 179.7699 -0.3376 0.3203 -179.7871 179.8329 -59.4786 59.179 -59.7948 60.8938 179.5513 58.9611 179.6497 -61.6927 60.2213 179.937 -60.329 -61.4422 58.2736 178.0076 -178.1246 -58.4089 61.3252 179.9973 0.7847 0.0041 -179.2085 -179.9903 0.0318 0.0029 -179.9751 179.9288 -0.9049 -0.0047 179.1617 -0.0422 -179.934 179.8901 -0.0018 -179.8844 0.0725 0.0088 179.9656 -0.0093 -179.9668 179.9691 0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 168 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5761 LenP2D= 18798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 4.25D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00324 0.00355 0.00481 0.01274 0.01531 0.01537 0.01842 0.01960 0.01995 0.02040 0.02157 0.02158 0.02163 0.02173 0.02192 0.02238 0.03703 0.04930 0.05084 0.05345 0.05582 0.05607 0.08214 0.10165 0.10670 0.10807 0.12173 0.13787 0.15494 0.15933 0.15992 0.16000 0.16001 0.16008 0.16024 0.16054 0.16084 0.16186 0.16353 0.19674 0.21045 0.22045 0.22414 0.23071 0.24114 0.24745 0.24963 0.25113 0.25512 0.27456 0.29926 0.30253 0.32295 0.34048 0.34070 0.34191 0.34209 0.34239 0.34251 0.34284 0.34310 0.34354 0.34617 0.35158 0.35214 0.35800 0.40385 0.42730 0.42792 0.43780 0.45647 0.45780 0.45845 0.46463 0.46861 0.49162 0.57066 RFO step: Lambda=-2.12221682D-08. 1 2 0.00118394 0.00000078 0.00000058 0.00000004 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 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 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 3.61359 3.48298 2.67160 2.76229 2.62706 1.91726 1.92057 2.90581 2.08599 2.08631 2.92229 2.09257 2.09300 2.68325 2.66700 2.65683 2.70894 2.06702 2.68080 2.67130 2.06868 2.07228 2.09011 2.08870 2.09016 2.07900 2.09260 2.09296 1.74376 2.04577 2.11405 2.07477 2.09428 1.91337 1.87366 1.87782 1.94694 1.94682 1.90251 1.94889 1.90887 1.90997 1.91617 1.91496 1.86298 2.08802 2.10628 2.08852 2.18750 1.98078 2.11490 2.09226 2.07661 2.11428 2.07099 2.15223 2.05995 2.10047 2.08711 2.09557 2.11022 2.08103 2.09191 1.93954 1.93567 1.93920 1.88260 1.88168 1.88275 1.84153 1.93937 1.94052 1.91626 1.91496 1.91018 3.11911 1.00142 -1.04399 1.63881 -1.53186 0.02026 -3.11870 3.12627 1.05033 -1.08192 3.13281 -0.00418 0.00490 -3.13209 3.13374 -1.02502 1.01009 -1.07650 1.04792 3.08303 1.05570 -3.10307 -1.06795 1.04754 3.14154 -1.04767 -1.07267 1.02133 3.11531 -3.11488 -1.02088 1.07310 3.11857 -0.01484 0.00575 -3.12766 -3.12291 0.00996 -0.01040 3.12247 -3.13587 -0.00264 0.00290 3.13613 -0.00494 3.13229 3.13917 -0.00679 3.13913 0.00480 0.00212 -3.13221 0.00644 3.14072 -3.12639 0.00789 0.00001 -0.00001 0.00006 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00001 0.00007 0.00010 0.00007 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00004 -0.00007 0.00000 -0.00001 -0.00004 -0.00003 -0.00004 0.00005 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00014 -0.00003 0.00006 -0.00006 -0.00001 -0.00006 0.00004 -0.00004 -0.00001 0.00004 0.00003 0.00003 0.00002 -0.00006 -0.00001 0.00003 0.00000 0.00000 -0.00006 0.00005 -0.00002 -0.00004 0.00007 -0.00008 0.00009 -0.00001 -0.00005 0.00009 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00002 -0.00002 -0.00080 -0.00078 -0.00081 0.00042 0.00025 0.00047 0.00031 -0.00013 -0.00015 -0.00012 0.00002 -0.00003 0.00009 0.00004 -0.00053 -0.00052 -0.00055 -0.00052 -0.00051 -0.00054 -0.00047 -0.00046 -0.00048 -0.00039 -0.00038 -0.00040 -0.00042 -0.00041 -0.00043 -0.00043 -0.00042 -0.00044 -0.00019 -0.00018 -0.00001 0.00000 0.00020 0.00024 0.00003 0.00006 -0.00021 -0.00022 -0.00004 -0.00005 0.00018 0.00023 0.00004 0.00008 -0.00002 0.00007 -0.00007 0.00002 0.00001 -0.00007 -0.00002 -0.00011 0.00002 -0.00005 0.00007 0.00004 0.00001 0.00000 0.00000 0.00003 0.00001 0.00004 -0.00001 0.00000 0.00002 0.00005 0.00000 0.00003 -0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00004 -0.00006 -0.00003 0.00000 0.00003 -0.00011 -0.00004 0.00007 0.00003 0.00003 0.00002 0.00003 -0.00003 0.00003 0.00004 -0.00004 -0.00003 -0.00005 0.00007 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00008 0.00007 0.00003 -0.00005 0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00004 -0.00004 -0.00004 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00003 -0.00004 -0.00001 0.00002 -0.00005 0.00010 -0.00029 -0.00023 -0.00027 0.00038 0.00049 0.00056 0.00044 -0.00054 -0.00052 -0.00061 -0.00005 0.00003 -0.00016 -0.00008 -0.00001 0.00003 -0.00001 -0.00012 -0.00007 -0.00012 -0.00005 0.00000 -0.00004 -0.00073 -0.00077 -0.00072 -0.00074 -0.00078 -0.00072 -0.00070 -0.00074 -0.00068 0.00012 -0.00005 0.00000 -0.00016 -0.00024 -0.00013 -0.00013 -0.00002 -0.00003 0.00013 0.00010 0.00027 0.00012 0.00004 0.00000 -0.00008 -0.00013 -0.00012 -0.00005 -0.00004 0.00015 0.00014 0.00004 0.00003 0.00001 0.00002 0.00016 0.00011 -0.00001 0.00000 0.00001 0.00004 -0.00001 0.00000 -0.00007 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00018 -0.00008 0.00004 -0.00006 0.00002 -0.00017 0.00000 0.00003 0.00002 0.00007 0.00005 0.00006 -0.00001 -0.00003 0.00002 -0.00001 -0.00004 -0.00004 0.00001 0.00003 -0.00003 -0.00004 0.00007 -0.00007 0.00001 0.00006 -0.00002 0.00004 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00006 -0.00004 0.00000 0.00002 0.00003 -0.00003 -0.00003 0.00000 -0.00003 -0.00006 -0.00001 0.00004 -0.00003 0.00008 -0.00109 -0.00101 -0.00108 0.00080 0.00074 0.00103 0.00075 -0.00067 -0.00067 -0.00073 -0.00003 0.00000 -0.00007 -0.00004 -0.00055 -0.00049 -0.00055 -0.00064 -0.00058 -0.00065 -0.00052 -0.00046 -0.00053 -0.00113 -0.00116 -0.00112 -0.00116 -0.00119 -0.00115 -0.00113 -0.00116 -0.00112 -0.00007 -0.00022 -0.00001 -0.00016 -0.00004 0.00011 -0.00010 0.00004 -0.00024 -0.00008 0.00006 0.00022 0.00030 0.00027 0.00003 0.00000 -0.00015 -0.00005 -0.00011 -0.00002 0.00016 0.00007 0.00002 -0.00008 3.61360 3.48300 2.67177 2.76240 2.62705 1.91725 1.92058 2.90585 2.08598 2.08631 2.92222 2.09257 2.09301 2.68326 2.66697 2.65681 2.70894 2.06699 2.68078 2.67132 2.06867 2.07228 2.09012 2.08870 2.09015 2.07901 2.09257 2.09294 1.74394 2.04569 2.11409 2.07472 2.09429 1.91320 1.87366 1.87785 1.94696 1.94689 1.90256 1.94895 1.90886 1.90994 1.91619 1.91495 1.86294 2.08797 2.10629 2.08855 2.18747 1.98075 2.11497 2.09219 2.07662 2.11434 2.07098 2.15227 2.05993 2.10047 2.08712 2.09555 2.11021 2.08108 2.09187 1.93954 1.93569 1.93923 1.88256 1.88165 1.88276 1.84151 1.93931 1.94051 1.91630 1.91493 1.91027 3.11803 1.00041 -1.04508 1.63961 -1.53112 0.02129 -3.11795 3.12560 1.04966 -1.08265 3.13278 -0.00417 0.00482 -3.13213 3.13319 -1.02551 1.00953 -1.07714 1.04734 3.08238 1.05518 -3.10352 -1.06848 1.04641 3.14038 -1.04879 -1.07384 1.02014 3.11415 -3.11601 -1.02204 1.07198 3.11850 -0.01507 0.00574 -3.12783 -3.12295 0.01006 -0.01050 3.12251 -3.13611 -0.00272 0.00296 3.13635 -0.00464 3.13256 3.13920 -0.00679 3.13898 0.00475 0.00201 -3.13223 0.00660 3.14079 -3.12637 0.00782 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000060 0.000009 0.005816 0.001184 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.425546e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 12 13 13 13 4 6 7 13 9 24 25 5 14 15 12 16 17 8 10 8 9 18 11 11 19 20 21 22 23 26 27 28 1.9122 1.8431 1.4138 1.4617 1.3902 1.0146 1.0163 1.5377 1.1039 1.104 1.5464 1.1073 1.1076 1.4199 1.4113 1.4059 1.4335 1.0938 1.4186 1.4136 1.0947 1.0966 1.106 1.1053 1.1061 1.1002 1.1074 1.1075 -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 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 4 7 9 9 24 1 1 1 5 5 14 4 4 4 12 12 16 1 1 8 2 2 8 6 6 7 3 3 7 6 6 11 9 9 10 5 5 5 21 21 22 2 2 2 26 26 27 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 6 13 24 25 25 5 14 15 14 15 15 12 16 17 16 17 17 8 10 10 8 9 9 7 18 18 7 11 11 11 19 19 10 20 20 21 22 23 22 23 23 26 27 28 27 28 28 99.9102 117.2142 121.1264 118.8758 119.9932 109.6282 107.3528 107.591 111.5516 111.5447 109.0056 111.663 109.3705 109.4332 109.7882 109.7191 106.7409 119.6346 120.6811 119.6635 125.3346 113.4905 121.1748 119.8777 118.9812 121.1393 118.6593 123.3137 118.0266 120.3478 119.5828 120.0675 120.9067 119.2342 119.8579 111.1275 110.9059 111.1082 107.8648 107.8123 107.8738 105.5122 111.1178 111.1835 109.7936 109.7192 109.4455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 4 4 13 13 7 7 7 24 24 25 25 1 1 1 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 1 1 10 10 1 1 8 8 2 2 9 9 2 2 8 8 3 3 7 7 6 6 19 1 1 1 1 1 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 4 4 4 6 6 7 7 13 13 13 9 9 9 9 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 5 14 15 8 10 8 9 26 27 28 7 11 7 11 12 16 17 12 16 17 12 16 17 21 22 23 21 22 23 21 22 23 7 18 7 18 11 19 11 19 6 18 6 18 3 11 3 11 10 20 10 20 9 20 9 178.7119 57.3771 -59.8163 93.8966 -87.769 1.1611 -178.6881 179.1222 60.1797 -61.9893 179.4966 -0.2393 0.2805 -179.4555 179.5499 -58.7296 57.8737 -61.679 60.0415 176.6448 60.4869 -177.7926 -61.1893 60.0194 179.9969 -60.027 -61.4596 58.518 178.4941 -178.4697 -58.4922 61.4839 178.6808 -0.8505 0.3294 -179.202 -178.9295 0.5705 -0.5956 178.9044 -179.6721 -0.1511 0.1662 179.6872 -0.2828 179.4673 179.861 -0.389 179.8589 0.2752 0.1214 -179.4623 0.3687 179.9498 -179.1288 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.17809999999997 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.133543 0.000000 5.983825 2.813644 0.000000 1.815043 5.360946 6.599059 0.000000 2.749231 6.791756 8.114659 1.524627 0.000000 1.782096 3.653452 4.201742 2.790451 4.173848 0.000000 4.058806 1.363024 2.438343 4.526401 6.012568 2.415969 0.000000 2.758725 2.378001 3.711609 3.254595 4.695855 1.394750 1.394920 0.000000 4.571781 2.398950 1.412110 5.251454 6.754243 2.789685 1.394920 2.415988 0.000000 2.757412 4.152644 3.701788 3.856948 5.185538 1.394839 2.789726 2.415866 2.415911 0.000000 4.057969 3.667199 2.423347 4.977273 6.402440 2.416082 2.416056 2.789785 1.394801 1.394966 0.000000 4.131286 7.416546 8.903244 2.512030 1.521659 5.299831 6.810091 5.600822 7.622598 6.309887 7.404392 0.000000 5.182344 1.425934 4.238324 5.152848 6.424390 4.084128 2.378171 2.689927 3.677207 4.954356 4.792401 6.918442 0.000000 2.404021 5.449123 6.370353 1.095333 2.163065 2.941966 4.556444 3.483046 5.090543 3.715867 4.736931 2.758869 5.431794 0.000000 2.413914 4.739108 6.389208 1.094734 2.153897 2.956684 4.144545 2.917812 5.105803 4.199252 5.128251 2.741492 4.313133 1.772345 0.000000 2.938815 7.491962 8.506409 2.166141 1.096777 4.486492 6.570751 5.272746 7.132511 5.275105 6.572736 2.142355 7.273803 2.511531 3.067248 0.000000 2.936276 6.985406 8.509770 2.166234 1.096731 4.485195 6.283112 4.909035 7.132577 5.613647 6.847877 2.141898 6.476872 3.073992 2.506252 1.768477 0.000000 2.841752 2.661150 4.615463 3.007387 4.304296 2.122064 2.182296 1.084616 3.416956 3.378764 3.873390 5.112326 2.360105 3.481859 2.378984 5.055527 4.363649 0.000000 2.910466 5.239720 4.565421 4.128219 5.261965 2.166041 3.876748 3.408031 3.393932 1.087153 2.143795 6.456743 6.014304 3.927350 4.708415 5.123419 5.730960 4.278937 0.000000 4.904515 4.556880 2.659916 5.868258 7.243858 3.396137 3.406044 3.876715 2.162633 2.147116 1.086995 8.250311 5.777011 5.531267 6.114840 7.299201 7.737876 4.960079 2.452573 0.000000 4.460807 7.521916 8.782857 2.773020 2.169824 5.426697 6.874956 5.780047 7.560471 6.272528 7.294033 1.094798 7.164162 2.568174 3.104234 2.498713 3.062469 5.443452 6.376920 8.063537 0.000000 4.908339 8.456718 9.963323 3.463799 2.160101 6.243097 7.850144 6.602431 8.662611 7.238241 8.392090 1.094492 7.904353 3.760664 3.744868 2.466801 2.467144 6.078949 7.298317 9.217425 1.771939 0.000000 4.459633 7.017153 8.787552 2.774120 2.169994 5.426601 6.600972 5.450319 7.561871 6.561757 7.544937 1.094715 6.351885 3.123557 2.550673 3.062877 2.497663 4.806531 6.877032 8.465190 1.774987 1.771929 0.000000 6.543522 3.824608 1.011189 7.245808 8.746864 4.784594 3.350068 4.521495 2.109632 4.014991 2.626540 9.569478 5.248802 6.938254 7.148209 9.039966 9.190492 5.491810 4.702205 2.429605 9.387558 10.620065 9.534499 0.000000 6.551957 2.491515 1.011321 7.036241 8.552869 4.790656 2.644389 4.031227 2.106063 4.515858 3.336939 9.252600 3.873251 6.857473 6.677164 9.048109 8.902459 4.773764 5.452616 3.667219 9.163550 10.324378 9.020753 1.752205 0.000000 6.270416 2.036459 4.709862 6.164513 7.389619 5.165017 3.272584 3.770498 4.434653 5.969334 5.668142 7.769676 1.095105 6.421568 5.267012 8.280406 7.417431 3.437193 7.042940 6.588817 8.008302 8.738039 7.110492 5.707568 4.126992 0.000000 4.917658 2.094739 4.739701 5.108234 6.273588 4.017644 2.723355 2.706598 4.040408 5.004908 5.014119 6.912297 1.095465 5.586906 4.293462 7.120523 6.152823 2.185280 6.017350 6.028921 7.308503 7.830841 6.367035 5.726470 4.467798 1.757661 0.000000 4.909756 2.095028 4.739494 4.517751 5.737593 4.011064 2.720970 2.700566 4.038772 4.999600 5.010833 6.054703 1.095417 4.741000 3.592038 6.639305 5.872369 2.188776 6.011517 6.025986 6.254757 7.050466 5.432310 5.727395 4.470508 1.757779 1.822127 0.000000 1.1719750 0.3492302 0.2915226 -9.94018 -9.90748 -9.90551 -9.89144 -9.89056 -9.89044 -9.88811 -9.87934 -7.66141 -5.68474 -5.67933 -5.66993 -0.99255 -0.83008 -0.77343 -0.73575 -0.69632 -0.68336 -0.65300 -0.63130 -0.58258 -0.55318 -0.52833 -0.51548 -0.48266 -0.47031 -0.45012 -0.42689 -0.42041 -0.41443 -0.40069 -0.39129 -0.37599 -0.36676 -0.35215 -0.34799 -0.34671 -0.31452 -0.30762 -0.30352 -0.28978 -0.28827 -0.27889 -0.27024 -0.25014 -0.20271 -0.18155 -0.15270 -0.02268 -0.00733 0.03992 0.04967 0.06514 0.08612 0.08828 0.10448 0.10967 0.12496 0.12916 0.13739 0.14511 0.15527 0.16448 0.17005 0.17465 0.17708 0.18159 0.19033 0.19609 0.20194 0.21180 0.21835 0.22740 0.22864 0.25366 0.26864 0.27099 0.28040 0.28309 0.28730 0.29036 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.05746 -18.79267 -13.99480 -9.95152 -9.94930 -9.94018 -9.90748 -9.90551 -9.89144 -9.89056 -9.89044 -9.88811 -9.87934 -7.66141 -5.68474 -5.67933 -5.66993 -0.99255 -0.83008 -0.77343 -0.73575 -0.69632 -0.68336 -0.65300 -0.63130 -0.58258 -0.55318 -0.52833 -0.51548 -0.48266 -0.47031 -0.45012 -0.42689 -0.42041 -0.41443 -0.40069 -0.39129 -0.37599 -0.36676 -0.35215 -0.34799 -0.34671 -0.31452 -0.30762 -0.30352 -0.28978 -0.28827 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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 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 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 N 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 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-78.3370 81.0154 -15.5567 -38.8422 -37.0057 -21.3572 -778.1331 -697.8704 -231.2573 -44.6518 -0.6862 -6.2477 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 0 182.17809999999997 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332740 0.000000 6.087318 2.664866 0.000000 1.912231 5.998809 6.710544 0.000000 2.827821 7.417618 8.237971 1.537689 0.000000 1.843114 3.778371 4.244671 2.875212 4.265255 0.000000 4.141063 1.413751 2.428800 4.881448 6.346685 2.445756 0.000000 2.828661 2.504884 3.723910 3.694482 5.081949 1.419914 1.405934 0.000000 4.698224 2.381018 1.390181 5.387686 6.901689 2.855326 1.433507 2.473490 0.000000 2.836100 4.227990 3.754528 3.634450 5.021321 1.411315 2.818767 2.447752 2.463895 0.000000 4.155443 3.686636 2.472119 4.842598 6.304835 2.450715 2.445103 2.828315 1.418621 1.413590 0.000000 4.248982 8.287867 9.059275 2.551757 1.546412 5.424980 7.292707 6.143534 7.801574 6.065841 7.232349 0.000000 5.505106 1.461742 4.125832 6.144776 7.407215 4.318455 2.454692 2.899498 3.725206 5.134930 4.897020 8.267753 0.000000 2.476742 6.171054 6.449622 1.103856 2.197729 2.981738 4.961875 3.977830 5.181667 3.304005 4.446209 2.835475 6.550393 0.000000 2.480235 5.466602 6.465865 1.104027 2.197773 3.008673 4.528240 3.407827 5.213979 3.936179 4.942695 2.825952 5.478728 1.797535 0.000000 2.978387 8.010015 8.607039 2.172603 1.107341 4.545888 6.834541 5.572857 7.249492 5.114793 6.474224 2.185644 8.103358 2.532272 3.102844 0.000000 2.971387 7.485209 8.618434 2.173582 1.107568 4.558636 6.527802 5.182062 7.270873 5.536312 6.819061 2.184925 7.272096 3.103197 2.540711 1.777486 0.000000 2.933149 2.797652 4.609486 3.749938 4.959772 2.172016 2.182565 1.093820 3.470022 3.432199 3.922000 6.023426 2.601686 4.301796 3.301379 5.565675 4.838295 0.000000 2.960723 5.322214 4.645956 3.660491 4.865418 2.171547 3.913382 3.438550 3.453272 1.094700 2.178811 5.897772 6.208017 3.150904 4.227945 4.740763 5.503988 4.332325 0.000000 5.014151 4.555421 2.725409 5.617045 7.031507 3.441979 3.441475 3.924902 2.175899 2.178132 1.096604 7.890543 5.860277 5.059939 5.806205 7.099681 7.642255 5.018550 2.508014 0.000000 4.594367 8.480765 8.942009 2.819019 2.201752 5.554564 7.417761 6.386762 7.735565 5.950029 7.049837 1.106039 8.634376 2.654138 3.190930 2.550504 3.111067 6.443637 5.670894 7.580666 0.000000 5.026078 9.299327 10.129025 3.514520 2.198382 6.376651 8.313446 7.112961 8.851406 7.037335 8.254110 1.105291 9.206212 3.845870 3.838934 2.527958 2.526846 6.924641 6.801994 8.901161 1.787469 0.000000 4.588581 7.982681 8.951646 2.818796 2.201529 5.563683 7.133093 6.045408 7.754314 6.316725 7.368181 1.106067 7.853551 3.205386 2.643154 3.111363 2.549458 5.821870 6.325086 8.092532 1.787499 1.787594 0.000000 6.695439 3.677502 1.014569 7.284163 8.805342 4.868949 3.360448 4.565256 2.102413 4.114192 2.712369 9.592952 5.137373 6.894642 7.128539 9.096575 9.272828 5.517122 4.840186 2.540245 9.375703 10.664660 9.546393 0.000000 6.609644 2.257536 1.016321 7.225268 8.745636 4.795861 2.594707 3.996229 2.080888 4.544161 3.373970 9.547714 3.641874 7.070474 6.853062 9.201973 9.037343 4.706921 5.509816 3.733074 9.503480 10.617332 9.341860 1.758743 0.000000 6.605013 2.051151 4.522652 7.203261 8.456503 5.386473 3.337931 3.973347 4.431368 6.115864 5.721610 9.258809 1.100160 7.591036 6.488452 9.181051 8.301311 3.695471 7.202563 6.606097 9.623119 10.194868 8.781499 5.494107 3.821417 0.000000 5.211571 2.128213 4.642234 6.130245 7.294473 4.227856 2.764478 2.875223 4.083711 5.169267 5.109881 8.307128 1.107355 6.649910 5.577009 7.917803 7.046238 2.391130 6.194318 6.110538 8.761941 9.182310 7.977085 5.637825 4.261609 1.806011 0.000000 5.238729 2.129175 4.661924 5.576368 6.774453 4.247871 2.778523 2.886291 4.106292 5.199541 5.139874 7.500490 1.107547 6.037208 4.775801 7.573661 6.623107 2.391237 6.231434 6.145063 7.900999 8.427208 6.988387 5.663014 4.275894 1.805345 1.808173 0.000000 1.2081537 0.3056107 0.2734562 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= 165 165 165 165 165 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 6328 NPrTT= 31193 LenC2= 5692 LenP2D= 18410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.02D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -917.025683210719 -917.107429513808 -0.081746303089 -917.289697101356 -0.182267587548 -917.288734909685 0.000962191672 -917.301496252215 -0.012761342530 -917.302349900448 -0.000853648234 -917.302390781730 -0.000040881282 -917.302398756650 -0.000007974920 -917.302400224364 -0.000001467715 -917.302415723869 -0.000015499505 -917.302415931661 -0.000000207792 -917.302415889492 0.000000042168 -917.302415981238 -0.000000091745 -917.302415983736 -0.000000002499 -917.302415983871 -0.000000000135 -917.302415983897 -0.000000000025 -917.302415983887 0.000000000010 -917.302415984 17 9.144539945441e+02 -3.906844058218e+03 1.199547552433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.49963228e-01 -8.31260957e-01 -5.92644492e-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 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010929921 0.021042743 0.030912883 -0.037914902 -0.013538411 -0.010504205 0.012357839 -0.005347527 0.004579601 0.009193652 -0.010475907 -0.015067773 0.000933728 0.000813318 0.001049612 -0.001277600 0.003904914 -0.004397687 0.033167019 -0.002274533 0.010014629 0.006833977 0.005912785 0.002592428 -0.047031215 0.005144222 -0.015893786 0.001793934 0.012815888 -0.000446796 0.005450915 0.008464883 0.002319061 0.003620985 -0.002040136 -0.002571242 -0.005161922 -0.020777781 0.001151821 -0.001151306 0.001586420 -0.006187255 -0.002157186 -0.006707746 -0.000407618 0.000459983 0.007008008 0.001825974 -0.000416448 -0.000207314 0.007523450 -0.000263766 -0.004910190 0.001494552 0.004765064 0.003312446 0.000283700 -0.005013098 0.003193614 -0.001951621 -0.000517984 0.001363988 -0.007154955 0.007157193 -0.000961258 -0.000074826 -0.001606921 -0.007260721 -0.000848339 -0.001902425 0.001537260 -0.000686750 -0.002114197 -0.003286858 -0.000348171 -0.006152088 -0.002136837 -0.001758884 0.006894118 0.002346735 0.005780411 0.009122731 0.001477997 -0.001228213 0.047031215 0.010441059 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -917.319781976405 -917.319817765959 -0.000035789554 -917.319817427759 0.000000338201 -917.319932875252 -0.000115447494 -917.319932984387 -0.000000109135 -917.319932860379 0.000000124008 -917.319933091244 -0.000000230865 -917.319933092198 -0.000000000954 -917.319933092414 -0.000000000216 -917.319933092453 -0.000000000039 -917.319933092450 0.000000000003 -917.319933092 11 9.135586798864e+02 -3.863261431177e+03 1.178419739734e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288920. IVT= 105294 IEndB= 105294 NGot= 402653184 MDV= 301777585 LenX= 301777585 LenY= 301748920 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= 14196 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.059436 -18.793365 -14.000788 -9.954371 -9.951765 -9.946242 -9.914435 -9.909602 -9.900202 -9.895683 -9.894970 -9.893581 -9.883167 -7.660369 -5.683827 -5.679190 -5.669002 -0.966837 -0.834511 -0.761991 -0.719116 -0.684212 -0.674274 -0.644145 -0.622326 -0.578081 -0.548015 -0.524514 -0.510319 -0.476725 -0.471393 -0.446428 -0.412441 -0.411042 -0.407764 -0.390026 -0.385066 -0.371570 -0.367800 -0.347645 -0.345492 -0.341990 -0.310129 -0.305122 -0.300924 -0.290073 -0.285487 -0.273176 -0.271510 -0.248084 -0.201240 -0.176921 -0.159855 -0.023572 -0.018145 0.028066 0.036815 0.046396 0.081734 0.089862 0.102453 0.105321 0.122688 0.125710 0.130438 0.138093 0.151549 0.156645 0.167654 0.168197 0.171370 0.173917 0.177664 0.189469 0.191187 0.197867 0.217221 0.219031 0.231637 0.241393 0.259216 0.268559 0.277349 0.280065 0.284446 0.286194 0.297972 0.306660 0.311039 0.317684 0.330035 0.336712 0.368508 0.370563 0.375170 0.380184 0.392221 0.396732 0.403277 0.410625 0.420428 0.435546 0.445509 0.451630 0.460536 0.467358 0.475412 0.490385 0.505161 0.539063 0.560231 0.595355 0.613338 0.613399 0.640979 0.658018 0.680099 0.706581 0.751163 0.772807 0.791223 0.803074 0.812979 0.840493 0.880752 0.887231 0.925709 0.935258 0.951198 0.967522 0.987166 1.010653 1.028810 1.049532 1.052215 1.053371 1.081160 1.090620 1.094408 1.102299 1.127839 1.143171 1.168724 1.193035 1.203679 1.262105 1.327430 1.343874 1.431804 1.492841 1.783974 5.170444 5.204505 5.284491 7.481808 22.286218 22.505062 22.515063 22.553474 22.600269 22.617282 22.656785 22.671656 22.697242 22.794205 31.502803 41.557487 191.731810 121.096221 29.116877 22.046939 15.955933 15.958436 15.956422 15.956188 15.957945 15.954113 15.955223 15.955458 15.958896 15.957867 18.392923 17.452906 17.460302 17.473461 2.523536 1.884665 1.601507 1.508444 1.697543 1.666329 1.682027 1.651867 1.729076 1.463332 1.530146 1.579601 1.426034 1.366390 1.717309 1.161119 0.929210 1.269748 1.367588 1.328279 1.130248 1.387112 1.317117 1.108814 1.043960 1.466564 1.537227 1.406580 1.654245 1.059142 1.677242 1.699228 1.594741 1.478272 1.881171 1.647818 1.539496 1.623530 1.896902 1.870553 2.059524 1.364341 1.243929 1.124470 1.117835 1.623889 1.316703 1.277646 1.466136 1.224937 1.195326 1.274866 1.491292 1.164369 1.205598 1.246747 1.599645 1.381691 1.452858 1.235940 1.285789 1.155455 1.185150 1.401524 1.365251 1.393002 1.231760 1.466735 1.489564 1.341297 1.585679 1.552481 1.162384 1.560636 1.366857 1.647149 1.782993 1.541171 1.698326 1.887330 2.224304 2.417767 1.989292 1.964225 2.460476 2.235824 1.594689 2.024352 2.274904 1.570712 2.051414 1.915887 1.817487 2.418104 2.218646 2.951261 2.529729 2.288491 2.658295 2.646631 2.445008 2.646037 2.691695 2.692319 2.715546 2.536193 2.749556 2.886123 3.034607 2.860833 2.929564 2.978357 3.020392 2.998646 3.001638 2.966759 2.581256 2.658213 2.602352 2.649816 2.896992 2.767994 2.648315 2.607131 3.057289 2.820807 2.629934 2.603099 2.866206 2.736087 2.650634 3.040552 3.515286 5.415448 13.886026 13.835104 13.886551 29.755056 57.409259 57.409352 57.392838 57.408969 57.407136 57.397835 57.374788 57.393383 57.396342 57.383082 80.070916 105.841329 495.252617 9.135586798864D+02 PT1450.900S 2017-07-16T08:21:00.000+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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.215839 -0.262139 -0.706391 -0.660573 -0.340284 -0.288369 0.232604 -0.272201 0.352993 -0.279300 -0.391079 -0.677673 -0.562820 0.261429 0.235122 0.219461 0.214898 0.260742 0.252316 0.227327 0.212573 0.223595 0.208010 0.301358 0.321750 0.247669 0.229468 0.223675 0.00000 -9.94624 -9.91444 -9.90960 -9.90020 -9.89568 -9.89497 -9.89358 -9.88317 -7.66037 -5.68383 -5.67919 -5.66900 -0.96684 -0.83451 -0.76199 -0.71912 -0.68421 -0.67427 -0.64414 -0.62233 -0.57808 -0.54801 -0.52451 -0.51032 -0.47672 -0.47139 -0.44643 -0.41244 -0.41104 -0.40776 -0.39003 -0.38507 -0.37157 -0.36780 -0.34764 -0.34549 -0.34199 -0.31013 -0.30512 -0.30092 -0.29007 -0.28549 -0.27318 -0.27151 -0.24808 -0.20124 -0.17692 -0.15986 -0.02357 -0.01815 0.02807 0.03681 0.04640 0.08173 0.08986 0.10245 0.10532 0.12269 0.12571 0.13044 0.13809 0.15155 0.15665 0.16765 0.16820 0.17137 0.17392 0.17766 0.18947 0.19119 0.19787 0.21722 0.21903 0.23164 0.24139 0.25922 0.26856 0.27735 0.28006 0.28445 0.28619 0.29797 0.30666 0.31104 0.31768 0.33004 0.33671 0.36851 0.37056 0.37517 0.38018 0.39222 0.39673 0.40328 0.41063 0.42043 0.43555 0.44551 0.45163 0.46054 0.46736 0.47541 0.49038 0.50516 0.53906 0.56023 0.59536 0.61334 0.61340 0.64098 0.65802 0.68010 0.70658 0.75116 0.77281 0.79122 0.80307 0.81298 0.84049 0.88075 0.88723 0.92571 0.93526 0.95120 0.96752 0.98717 1.01065 1.02881 1.04953 1.05221 1.05337 1.08116 1.09062 1.09441 1.10230 1.12784 1.14317 1.16872 1.19303 1.20368 1.26211 1.32743 1.34387 1.43180 1.49284 1.78397 5.17044 5.20450 5.28449 7.48181 22.28622 22.50506 22.51506 22.55347 22.60027 22.61728 22.65678 22.67166 22.69724 22.79420 31.50280 41.55749 191.73181 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.05944 -18.79337 -14.00079 -9.95437 -9.95176 -9.94624 -9.91444 -9.90960 -9.90020 -9.89568 -9.89497 -9.89358 -9.88317 -7.66037 -5.68383 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 N 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 0.74104 1.22736 0.97778 1.00818 1.06650 0.89200 1.78864 1.81177 1.79491 0.21243 0.20920 0.21216 0.57448 0.86614 0.64570 0.31106 0.93852 0.56866 1.13230 0.85943 0.93936 0.90507 1.17540 0.98706 1.27341 0.40132 0.18616 0.45046 1.15901 0.83143 0.81043 0.75236 0.98013 1.01110 1.16896 0.23951 0.23897 0.49222 1.17440 0.81418 0.72136 0.75900 0.85482 0.93759 0.82285 0.09563 0.28127 0.15870 1.17429 0.81432 0.72452 0.60416 0.84150 0.92788 0.88579 0.04982 0.17905 0.12909 1.17438 0.81405 0.73200 0.63483 0.83315 0.90958 0.83462 0.02543 0.08040 0.20101 1.17438 0.81398 0.76802 0.30245 0.87897 0.79381 0.87797 0.04972 -0.05891 0.17030 1.17433 0.81405 0.74753 0.52050 0.88621 0.92440 0.82422 -0.00718 0.17970 0.25720 1.17438 0.81405 0.76510 0.33062 0.83185 0.93037 0.81254 -0.02192 -0.08599 0.14108 1.17441 0.81408 0.75376 0.52399 0.89597 0.91907 0.79264 0.02001 0.15426 0.18128 1.17431 0.81417 0.74477 0.52047 0.89892 0.89750 0.83818 0.11625 0.10713 0.25733 1.17427 0.81438 0.72555 0.68278 0.90180 0.91581 0.88055 0.20018 0.21620 0.15975 1.17435 0.81431 0.74807 0.68580 0.95118 0.76090 0.92140 0.20314 0.10262 0.16916 0.51092 0.23730 0.51113 0.24110 0.51209 0.27447 0.51223 0.27640 0.51362 0.22547 0.51447 0.24054 0.51465 0.26562 0.51043 0.27899 0.51070 0.26938 0.51051 0.28019 0.49599 0.20251 0.48726 0.17718 0.51335 0.24805 0.51137 0.26207 0.51175 0.26545 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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.153478 -0.309981 -0.684118 -0.619822 -0.330432 -0.239461 0.229294 -0.320958 0.307901 -0.229460 -0.369023 -0.671255 -0.530931 0.251775 0.247764 0.213436 0.211373 0.260914 0.244988 0.219725 0.210579 0.219915 0.209295 0.301498 0.335560 0.238592 0.226557 0.222799 0.00000 -6.65202715e-01 -6.30812632e-01 -7.15670365e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6908 -1.6034 -1.8191 2.9561 -72.6364 -74.9500 -90.0524 -0.7237 -0.1089 -6.7169 6.5765 4.2629 -10.8394 -0.7237 -0.1089 -6.7169 -104.9158 -1.5025 -27.1788 -49.7771 11.0735 -36.5480 -35.4926 3.5186 -7.8288 11.3184 -3820.1453 -820.6351 -446.6967 -185.2964 120.8886 -110.1451 20.1608 1.3862 52.7482 -795.7261 -777.2058 -222.5703 -28.3267 -2.7874 -57.0669 0 -917.3199331 5.745E-9 1.63E-5 4.8894544,3.1693978,-8.0588522,-0.538047,-0.0809962,-4.9938662 C01 [X(C10H15N1O1S1)] -0.6652027 -0.6308126 -0.7156704 @ -0.000010182 -0.000012234 -0.000003602 -0.000040898 -0.000025694 -0.000041302 -0.000008172 0.000010931 0.000001591 0.000008533 -0.000004401 -0.000023496 0.000007591 -0.000001579 -0.000013635 0.000012700 0.000033265 -0.000001257 0.000024600 0.000076948 0.000018656 -0.000009822 -0.000036458 0.000009391 0.000020257 -0.000005594 0.000007004 0.000016837 -0.000007152 0.000020985 -0.000026380 -0.000008787 -0.000014598 -0.000010048 -0.000008176 0.000020444 0.000033767 -0.000022551 0.000035886 0.000000763 -0.000000531 0.000000571 -0.000009276 -0.000002291 0.000005380 0.000009584 -0.000004863 0.000006049 -0.000007466 -0.000005123 -0.000001479 0.000005781 0.000012054 -0.000006472 -0.000002745 -0.000001806 -0.000001259 0.000010009 0.000004101 0.000002549 -0.000003155 -0.000003411 -0.000006101 0.000003250 0.000003532 -0.000004393 0.000004110 0.000000521 0.000001854 0.000002320 0.000003825 0.000003028 0.000001255 0.000000898 0.000001931 -0.000005868 -0.000001916 -0.000001981 -0.000009400 0.000006507 -0.000009197 -0.000017945 -0.000000019 -0.000006547 182.17809999999997 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000131576 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C10H15NOS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.17809999999997 0 1 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10786.inp" -scrdir="/scratch/" chk=000131576-Freq.chk nprocshared=4 mem=3GB #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 000131576 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 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000118 0.000039 0.122482 0.032712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.986378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 853.9630812473 168 384 168 53 53 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 28 28 28 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 0 182.17809999999997 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.332740 0.000000 6.087318 2.664866 0.000000 1.912230 5.998809 6.710544 0.000000 2.827821 7.417619 8.237971 1.537689 0.000000 1.843114 3.778371 4.244671 2.875213 4.265255 0.000000 4.141064 1.413751 2.428800 4.881449 6.346685 2.445757 0.000000 2.828661 2.504884 3.723910 3.694483 5.081950 1.419914 1.405934 0.000000 4.698224 2.381018 1.390181 5.387686 6.901689 2.855325 1.433507 2.473489 0.000000 2.836100 4.227990 3.754528 3.634451 5.021321 1.411314 2.818767 2.447753 2.463895 0.000000 4.155443 3.686636 2.472119 4.842599 6.304835 2.450715 2.445103 2.828314 1.418620 1.413590 0.000000 4.248982 8.287866 9.059274 2.551757 1.546411 5.424980 7.292707 6.143534 7.801573 6.065841 7.232348 0.000000 5.505106 1.461743 4.125833 6.144776 7.407216 4.318455 2.454692 2.899498 3.725206 5.134931 4.897020 8.267753 0.000000 2.476741 6.171054 6.449621 1.103856 2.197730 2.981738 4.961875 3.977830 5.181666 3.304005 4.446209 2.835475 6.550393 0.000000 2.480235 5.466602 6.465866 1.104027 2.197773 3.008673 4.528240 3.407828 5.213979 3.936180 4.942695 2.825951 5.478728 1.797535 0.000000 2.978386 8.010015 8.607038 2.172603 1.107341 4.545888 6.834541 5.572857 7.249492 5.114792 6.474224 2.185644 8.103357 2.532272 3.102844 0.000000 2.971387 7.485209 8.618434 2.173582 1.107569 4.558636 6.527802 5.182062 7.270873 5.536312 6.819061 2.184924 7.272095 3.103198 2.540710 1.777486 0.000000 2.933148 2.797652 4.609486 3.749938 4.959773 2.172016 2.182565 1.093820 3.470022 3.432199 3.922000 6.023425 2.601686 4.301796 3.301379 5.565675 4.838295 0.000000 2.960722 5.322214 4.645956 3.660491 4.865418 2.171547 3.913382 3.438550 3.453271 1.094699 2.178811 5.897771 6.208017 3.150903 4.227945 4.740763 5.503988 4.332324 0.000000 5.014151 4.555421 2.725409 5.617046 7.031508 3.441979 3.441476 3.924902 2.175899 2.178132 1.096604 7.890543 5.860278 5.059938 5.806206 7.099681 7.642256 5.018550 2.508015 0.000000 4.594366 8.480765 8.942008 2.819018 2.201751 5.554564 7.417761 6.386762 7.735565 5.950029 7.049837 1.106038 8.634376 2.654138 3.190929 2.550504 3.111067 6.443637 5.670894 7.580666 0.000000 5.026078 9.299327 10.129025 3.514519 2.198382 6.376651 8.313446 7.112961 8.851405 7.037335 8.254110 1.105291 9.206212 3.845871 3.838934 2.527958 2.526845 6.924641 6.801994 8.901161 1.787469 0.000000 4.588581 7.982681 8.951646 2.818796 2.201529 5.563684 7.133094 6.045408 7.754313 6.316725 7.368181 1.106067 7.853551 3.205387 2.643153 3.111363 2.549458 5.821870 6.325085 8.092533 1.787499 1.787594 0.000000 6.695439 3.677503 1.014570 7.284164 8.805343 4.868949 3.360448 4.565256 2.102413 4.114193 2.712370 9.592952 5.137374 6.894642 7.128540 9.096575 9.272829 5.517123 4.840187 2.540246 9.375703 10.664661 9.546394 0.000000 6.609645 2.257537 1.016322 7.225269 8.745636 4.795861 2.594707 3.996229 2.080889 4.544162 3.373970 9.547714 3.641875 7.070473 6.853063 9.201973 9.037344 4.706921 5.509816 3.733075 9.503479 10.617331 9.341860 1.758743 0.000000 6.605013 2.051151 4.522652 7.203262 8.456503 5.386474 3.337931 3.973348 4.431369 6.115865 5.721611 9.258809 1.100161 7.591036 6.488453 9.181051 8.301311 3.695471 7.202563 6.606098 9.623119 10.194869 8.781499 5.494107 3.821417 0.000000 5.211571 2.128213 4.642234 6.130245 7.294473 4.227856 2.764477 2.875223 4.083711 5.169267 5.109881 8.307128 1.107354 6.649910 5.577009 7.917803 7.046238 2.391131 6.194317 6.110538 8.761940 9.182310 7.977085 5.637825 4.261609 1.806011 0.000000 5.238729 2.129174 4.661923 5.576369 6.774454 4.247871 2.778522 2.886291 4.106292 5.199541 5.139873 7.500490 1.107547 6.037209 4.775801 7.573661 6.623107 2.391238 6.231434 6.145063 7.900999 8.427208 6.988387 5.663014 4.275893 1.805345 1.808173 0.000000 C10H15NOS 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 0 182.17809999999997 AuxInfo=1/0/N:12,13,5,10,11,4,8,6,9,7,3,2,1/CRV:4.3,5.3,7.3,8.3,9.3,10.3/rA:28SONCCC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;s1;s4;s1;s2;s6s7;s3s7;s6;s9s10;s5;s2;s4;s4;s5;s5;s8;s10;s11;s12;s12;s12;s3;s3;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2081537 0.3056107 0.2734562 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= 6328 NPrTT= 31193 LenC2= 5692 LenP2D= 18410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 5.02D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -917.061078989824 -917.127329573317 -0.066250583493 -917.300926264838 -0.173596691521 -917.301819844222 -0.000893579384 -917.318377479167 -0.016557634945 -917.319775664636 -0.001398185469 -917.319853423229 -0.000077758594 -917.319865763515 -0.000012340286 -917.319868381053 -0.000002617538 -917.319930787561 -0.000062406508 -917.319931059465 -0.000000271904 -917.319931008268 0.000000051197 -917.319931133043 -0.000000124775 -917.319931139001 -0.000000005958 -917.319931139426 -0.000000000425 -917.319931139471 -0.000000000045 -917.319931139480 -0.000000000009 -917.319931139 17 9.135586877797e+02 -3.863261464260e+03 1.178419764093e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289200. IVT= 105574 IEndB= 105574 NGot= 402653184 MDV= 301777305 LenX= 301777305 LenY= 301748640 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= 14196 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103191923. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 7.01D-15 1.15D-09 XBig12= 3.77D+02 1.29D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 7.01D-15 1.15D-09 XBig12= 9.58D+01 1.78D+00. 84 vectors produced by pass 2 Test12= 7.01D-15 1.15D-09 XBig12= 2.78D-01 7.90D-02. 84 vectors produced by pass 3 Test12= 7.01D-15 1.15D-09 XBig12= 7.21D-05 8.81D-04. 49 vectors produced by pass 4 Test12= 7.01D-15 1.15D-09 XBig12= 6.60D-09 7.34D-06. 4 vectors produced by pass 5 Test12= 7.01D-15 1.15D-09 XBig12= 6.60D-13 1.13D-07. 2 vectors produced by pass 6 Test12= 7.01D-15 1.15D-09 XBig12= 3.52D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 391 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.906 2.971 135.867 -12.042 -3.440 93.169 338.805 2.258 249.984 -44.937 -9.837 160.215 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037.099S 2017-07-16T08:25:27.000+02:00 -88.05943 -18.79338 -14.00079 -9.95437 -9.95176 -9.94624 -9.91443 -9.90960 -9.90020 -9.89568 -9.89497 -9.89358 -9.88317 -7.66037 -5.68382 -5.67919 -5.66900 -0.96684 -0.83451 -0.76199 -0.71911 -0.68421 -0.67427 -0.64414 -0.62233 -0.57808 -0.54801 -0.52451 -0.51032 -0.47673 -0.47139 -0.44643 -0.41244 -0.41104 -0.40776 -0.39003 -0.38506 -0.37157 -0.36780 -0.34764 -0.34549 -0.34199 -0.31013 -0.30512 -0.30092 -0.29007 -0.28549 -0.27318 -0.27151 -0.24808 -0.20124 -0.17692 -0.15985 -0.02356 -0.01815 0.02806 0.03681 0.04640 0.08173 0.08985 0.10246 0.10532 0.12270 0.12571 0.13044 0.13810 0.15155 0.15664 0.16765 0.16819 0.17137 0.17392 0.17767 0.18947 0.19119 0.19787 0.21723 0.21903 0.23162 0.24141 0.25922 0.26856 0.27734 0.28006 0.28443 0.28622 0.29798 0.30669 0.31106 0.31772 0.33004 0.33670 0.36851 0.37055 0.37518 0.38022 0.39228 0.39672 0.40327 0.41063 0.42045 0.43553 0.44550 0.45166 0.46053 0.46735 0.47540 0.49038 0.50519 0.53901 0.56024 0.59539 0.61334 0.61335 0.64095 0.65792 0.68014 0.70656 0.75113 0.77279 0.79123 0.80308 0.81300 0.84049 0.88074 0.88724 0.92572 0.93527 0.95120 0.96755 0.98719 1.01065 1.02881 1.04953 1.05220 1.05337 1.08118 1.09067 1.09442 1.10230 1.12784 1.14318 1.16870 1.19306 1.20368 1.26211 1.32744 1.34388 1.43180 1.49285 1.78394 5.17044 5.20451 5.28450 7.48180 22.28622 22.50507 22.51506 22.55348 22.60027 22.61728 22.65679 22.67166 22.69724 22.79421 31.50280 41.55748 191.73181 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 S O N C C C C C C C C C C H H H H H H H H H H H H H H H 0.153465 -0.309970 -0.684125 -0.619879 -0.330367 -0.239554 0.229146 -0.320771 0.307807 -0.229402 -0.368853 -0.671219 -0.530908 0.251786 0.247772 0.213420 0.211361 0.260881 0.244978 0.219671 0.210563 0.219906 0.209285 0.301503 0.335564 0.238585 0.226561 0.222797 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 S O N C C C C C C C C C C 0.153465 -0.309970 -0.047059 -0.120322 0.094415 -0.239554 0.229146 -0.059891 0.307807 0.015576 -0.149182 -0.031466 0.157035 0.00000 -7.23319760e-01 3.76483489e-01 8.29368631e-01 2.01906167e+02 2.97071711e+00 1.35866918e+02 -1.20419866e+01 -3.44023287e+00 9.31693017e+01 -22.7964 -5.7257 -2.8974 -0.0014 0.0010 0.0012 15.0723 31.9684 47.6349 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -5.8595 30.3139 47.6344 86.2034 95.6065 136.6172 166.2896 190.8917 216.8180 221.2207 259.0444 267.6662 309.1556 340.0781 344.8716 369.0043 398.0154 446.0026 484.2548 510.9513 514.7214 589.5600 637.3792 692.6300 723.6547 746.7643 769.2329 807.6889 850.6322 852.4612 857.0238 897.5110 927.3828 998.1505 1020.9977 1036.7017 1047.5060 1080.6753 1104.2968 1117.5575 1140.8271 1159.8475 1194.6698 1210.6232 1239.3893 1267.0014 1280.9674 1316.4693 1331.0742 1381.8273 1382.5705 1417.3628 1441.3843 1453.8823 1465.2899 1474.7181 1475.2978 1476.5966 1485.9676 1506.1350 1582.2964 1597.9122 1628.6367 2960.3539 2974.9391 2985.8998 3011.3687 3032.6569 3047.1969 3071.1831 3075.9497 3090.4690 3122.3282 3124.7526 3156.4664 3161.7584 3565.3920 3713.5930 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