Gaussian 09 GINC-KIMIK2062 CBGUSER 000132117 EM64L-G09RevD.01 15-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 254.19769999999983 -1 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13467.inp" -scrdir="/scratch/" chk=000132117.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 000132117 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 25 9 10 13 13 8 23 24 9 10 13 9 12 19 11 14 15 20 21 22 16 26 17 27 18 28 18 29 30 1.8509 1.3417 1.234 1.2308 1.2656 1.2664 1.4615 1.0195 1.0194 1.5393 1.5376 1.5542 1.5311 1.5237 1.094 1.4912 1.3767 1.3767 1.096 1.0954 1.0948 1.395 1.0774 1.3948 1.0855 1.3947 1.0862 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 8 8 23 1 1 1 9 9 10 6 6 6 9 9 12 2 2 7 3 3 7 10 10 14 8 8 8 20 20 21 4 4 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 23 24 24 9 10 13 10 13 13 9 12 19 12 19 19 7 8 8 7 11 11 14 15 15 20 21 22 21 22 22 5 7 7 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 96.8566 109.5574 109.5961 106.1477 106.9202 109.1036 99.863 113.9626 114.4176 111.3972 106.9616 110.8092 109.4253 110.6975 110.5586 108.3887 122.0339 119.8771 118.0736 123.0255 117.2118 119.7418 118.6752 118.6585 122.6662 111.7591 111.0381 110.7113 108.04 107.3115 107.8074 127.9462 116.4009 115.648 118.6694 125.5205 115.7402 118.6661 122.7066 118.6274 119.9947 120.0629 119.9389 119.9985 120.023 119.9785 120.0051 119.9998 119.995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 23 23 23 24 24 24 1 1 10 10 13 13 1 1 9 9 13 13 1 1 9 9 10 10 6 6 12 12 19 19 6 6 6 9 9 9 19 19 19 3 3 7 7 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 28 28 15 15 29 29 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 9 10 13 9 12 19 9 12 19 2 8 2 8 2 8 3 11 3 11 3 11 4 5 4 5 4 5 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 30 178.1215 54.4368 -62.4419 -65.1421 174.1137 54.65 178.7695 58.0252 -61.4384 117.9358 -60.6342 -121.43 60.0 8.3792 -170.1908 1.1179 179.4031 -118.2876 59.9976 110.4115 -71.3033 -65.5986 115.1438 48.1895 -131.0681 179.2568 -0.0007 -60.7435 117.8585 60.0719 -121.3262 -179.8046 -1.2027 60.0386 -60.6767 179.6058 -58.4648 -179.1801 61.1025 -179.8772 59.4075 -60.3099 178.3869 -1.6097 0.0034 -179.9931 -179.9881 3.1879 0.0083 -176.8157 179.9909 -0.0524 -0.0056 179.9511 -0.006 -179.3289 177.1245 -2.1983 0.0005 179.9523 -179.958 -0.0062 0.0013 -179.8369 179.325 -0.5132 0.0015 179.8396 -179.9503 -0.1122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 180 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8540 LenP2D= 27999. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.55D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00434 0.00526 0.00646 0.00809 0.01087 0.01233 0.01916 0.02152 0.02155 0.02157 0.02158 0.02207 0.02252 0.02272 0.02293 0.02405 0.03022 0.03470 0.03920 0.04841 0.05142 0.05577 0.05653 0.05832 0.06473 0.06624 0.08760 0.09855 0.13544 0.14358 0.15372 0.15526 0.15917 0.15998 0.16002 0.16004 0.16013 0.16020 0.16075 0.16279 0.16957 0.17998 0.18981 0.19692 0.21316 0.22019 0.22058 0.22892 0.23460 0.25032 0.25846 0.27649 0.28592 0.29066 0.30079 0.32956 0.34136 0.34185 0.34288 0.34382 0.35006 0.35246 0.35266 0.35310 0.35462 0.36079 0.37154 0.38777 0.41413 0.42566 0.44240 0.44464 0.45012 0.46540 0.46752 0.48111 0.50206 0.54173 0.77429 0.85358 0.88592 1.08631 1.51315 5.43745 RFO step: Lambda=-7.91030855D-07. 1 2 3 0.00120284 0.00000104 0.00000000 0.00000060 0.00000014 0.00000014 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 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 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 3.55734 3.86996 2.38384 2.62419 2.33257 2.72093 2.81403 1.95305 1.94617 2.87644 3.08599 2.89525 2.93791 2.91337 2.10854 2.85517 2.68132 2.67961 2.08438 2.09384 2.08707 2.66792 2.06781 2.66854 2.06735 2.67437 2.07193 2.67418 2.07302 2.07293 1.28212 1.90442 1.94271 1.95591 1.89844 1.93896 1.96412 2.05975 2.07524 1.50128 1.89641 1.91178 1.95570 1.92236 1.86129 1.91566 2.13952 2.12342 2.02025 1.97747 1.95805 2.08706 2.11403 2.09074 2.07812 1.90364 1.92464 1.93880 1.90312 1.90298 1.89021 2.19005 2.42459 1.66832 2.10028 2.08558 2.09723 2.10376 2.06098 2.11834 2.10174 2.08596 2.09548 2.09841 2.08990 2.09488 2.08403 2.09907 2.10009 2.31235 0.01695 -1.63339 -1.01181 -3.11254 1.04031 3.10384 1.00311 -1.12723 2.10445 -1.03832 -1.95008 1.19033 -0.17399 2.96642 0.05292 2.42358 -2.15633 0.21434 2.01884 -1.89368 -1.20930 1.90854 1.03931 -2.12604 3.13299 -0.03235 -1.38686 1.75590 0.70730 -2.43312 2.78503 -0.35539 1.10173 -0.98769 -3.08347 -0.98311 -3.07253 1.11487 -3.02732 1.16644 -0.92934 -2.83099 0.33654 1.07369 -2.04197 -3.11070 0.04544 0.00514 -3.12191 3.11343 -0.04279 -0.00276 3.12421 -0.00238 3.13792 3.12458 -0.01831 -0.00242 3.13859 -3.12890 0.01211 -0.00282 3.14123 3.14008 0.00094 0.00520 -3.13885 -3.13581 0.00333 0.00009 0.00012 -0.00014 -0.00009 -0.00003 -0.00011 0.00001 -0.00006 -0.00004 0.00018 -0.00013 -0.00009 0.00011 0.00005 -0.00001 -0.00021 0.00007 0.00002 0.00002 0.00001 0.00001 0.00003 0.00004 0.00002 0.00002 0.00005 0.00001 0.00005 0.00001 0.00001 -0.00015 0.00009 0.00002 -0.00004 0.00000 -0.00001 -0.00006 0.00005 0.00011 -0.00011 0.00007 -0.00007 0.00002 -0.00003 -0.00002 0.00003 -0.00005 -0.00008 0.00014 -0.00005 0.00006 0.00002 -0.00008 0.00006 0.00003 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00022 0.00016 -0.00038 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00011 -0.00001 0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00000 -0.00003 -0.00005 0.00002 0.00008 -0.00002 0.00004 -0.00009 -0.00003 -0.00006 -0.00002 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00080 0.00003 -0.00010 0.00003 -0.00018 -0.00002 -0.00001 -0.00001 -0.00003 0.00026 -0.00003 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00011 -0.00003 0.00004 0.00000 -0.00015 0.00006 0.00008 0.00003 0.00015 -0.00014 0.00001 0.00002 -0.00005 -0.00003 0.00005 0.00001 0.00006 -0.00004 -0.00002 0.00004 -0.00002 -0.00005 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00005 -0.00002 0.00006 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00011 0.00021 -0.00023 -0.00021 -0.00020 -0.00023 -0.00022 -0.00020 -0.00088 -0.00059 -0.00091 -0.00062 -0.00098 -0.00069 -0.00011 -0.00015 0.00002 -0.00002 -0.00008 -0.00012 0.00017 0.00004 0.00017 0.00003 0.00016 0.00002 0.00002 -0.00026 0.00003 -0.00025 0.00006 -0.00023 0.00006 0.00004 0.00005 0.00006 0.00004 0.00005 0.00001 -0.00001 0.00000 0.00006 -0.00004 0.00007 -0.00003 -0.00004 -0.00003 0.00006 0.00007 0.00004 0.00007 -0.00006 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00050 0.00150 -0.00013 -0.00017 -0.00004 -0.00035 0.00001 -0.00014 -0.00008 0.00051 -0.00007 0.00048 0.00038 0.00018 -0.00006 -0.00050 0.00014 0.00010 0.00004 0.00003 0.00001 0.00007 0.00011 0.00002 0.00008 0.00008 0.00003 0.00011 0.00003 0.00002 -0.00022 0.00078 0.00031 0.00016 -0.00050 0.00023 -0.00022 0.00016 0.00041 0.00006 0.00035 -0.00043 0.00030 -0.00025 -0.00006 0.00011 -0.00005 -0.00026 0.00031 0.00006 0.00033 0.00015 -0.00017 0.00012 0.00005 -0.00001 -0.00014 0.00003 -0.00001 0.00007 0.00005 0.00042 -0.00011 -0.00028 -0.00009 -0.00004 0.00013 0.00001 -0.00020 0.00018 0.00006 -0.00005 -0.00001 -0.00002 -0.00005 0.00007 0.00000 -0.00003 0.00003 0.00043 0.00044 0.00035 0.00103 0.00138 0.00135 0.00007 0.00042 0.00039 -0.00128 -0.00112 -0.00129 -0.00113 -0.00083 -0.00067 -0.00035 0.00046 0.00000 0.00081 -0.00054 0.00027 -0.00109 0.00032 -0.00167 -0.00025 -0.00135 0.00007 0.00080 0.00065 0.00034 0.00018 0.00029 0.00014 -0.00043 -0.00033 -0.00033 -0.00044 -0.00034 -0.00033 -0.00028 -0.00018 -0.00017 0.00069 0.00069 0.00001 0.00000 0.00004 -0.00008 0.00005 -0.00007 -0.00002 -0.00033 -0.00003 -0.00034 -0.00003 -0.00009 0.00009 0.00003 -0.00002 -0.00002 0.00031 0.00031 -0.00001 0.00007 0.00005 0.00013 0.00003 -0.00005 0.00004 -0.00004 0.00047 0.00229 -0.00010 -0.00027 -0.00001 -0.00053 -0.00001 -0.00015 -0.00009 0.00048 0.00019 0.00045 0.00039 0.00018 -0.00006 -0.00050 0.00014 0.00011 0.00004 0.00003 0.00001 0.00008 0.00011 0.00001 0.00009 0.00008 0.00003 0.00012 0.00003 0.00002 -0.00033 0.00075 0.00035 0.00016 -0.00065 0.00029 -0.00014 0.00019 0.00055 -0.00008 0.00035 -0.00042 0.00024 -0.00027 -0.00002 0.00011 0.00001 -0.00031 0.00029 0.00010 0.00031 0.00010 -0.00014 0.00009 0.00005 0.00000 -0.00012 0.00001 -0.00001 0.00007 0.00005 0.00037 -0.00013 -0.00022 -0.00009 -0.00001 0.00011 0.00000 -0.00017 0.00016 0.00005 -0.00005 0.00000 -0.00002 -0.00006 0.00007 0.00000 -0.00003 0.00003 0.00050 0.00054 0.00056 0.00081 0.00117 0.00115 -0.00016 0.00020 0.00018 -0.00216 -0.00172 -0.00220 -0.00175 -0.00181 -0.00136 -0.00046 0.00030 0.00003 0.00079 -0.00061 0.00015 -0.00092 0.00036 -0.00150 -0.00022 -0.00119 0.00009 0.00083 0.00038 0.00037 -0.00007 0.00035 -0.00009 -0.00037 -0.00029 -0.00028 -0.00038 -0.00029 -0.00028 -0.00027 -0.00018 -0.00017 0.00075 0.00064 0.00008 -0.00003 0.00000 -0.00012 0.00011 0.00000 0.00002 -0.00027 -0.00008 -0.00037 -0.00005 -0.00012 0.00006 -0.00001 0.00000 0.00001 0.00030 0.00032 -0.00004 0.00006 0.00003 0.00014 0.00006 -0.00004 0.00005 -0.00005 3.55781 3.87225 2.38374 2.62393 2.33256 2.72040 2.81402 1.95290 1.94609 2.87692 3.08618 2.89569 2.93830 2.91355 2.10848 2.85467 2.68146 2.67972 2.08443 2.09387 2.08708 2.66800 2.06792 2.66855 2.06744 2.67445 2.07196 2.67430 2.07304 2.07295 1.28179 1.90517 1.94305 1.95607 1.89779 1.93925 1.96398 2.05994 2.07580 1.50120 1.89677 1.91137 1.95595 1.92208 1.86127 1.91578 2.13953 2.12311 2.02054 1.97757 1.95837 2.08716 2.11389 2.09084 2.07818 1.90364 1.92452 1.93881 1.90311 1.90305 1.89026 2.19042 2.42447 1.66810 2.10019 2.08557 2.09734 2.10376 2.06082 2.11851 2.10180 2.08591 2.09548 2.09840 2.08984 2.09495 2.08403 2.09904 2.10012 2.31285 0.01750 -1.63282 -1.01100 -3.11137 1.04146 3.10368 1.00331 -1.12704 2.10229 -1.04004 -1.95228 1.18857 -0.17580 2.96506 0.05246 2.42389 -2.15630 0.21513 2.01822 -1.89353 -1.21022 1.90890 1.03781 -2.12626 3.13180 -0.03227 -1.38604 1.75629 0.70768 -2.43319 2.78538 -0.35548 1.10136 -0.98798 -3.08375 -0.98349 -3.07283 1.11459 -3.02759 1.16625 -0.92952 -2.83024 0.33718 1.07377 -2.04200 -3.11070 0.04532 0.00525 -3.12191 3.11346 -0.04305 -0.00284 3.12384 -0.00242 3.13780 3.12464 -0.01832 -0.00242 3.13861 -3.12860 0.01243 -0.00286 3.14129 3.14011 0.00108 0.00527 -3.13889 -3.13576 0.00327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000378 0.000063 0.005370 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.230707e-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 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 10 11 11 12 12 12 14 14 15 15 16 16 17 17 18 7 25 9 10 13 13 8 23 24 9 10 13 9 12 19 11 14 15 20 21 22 16 26 17 27 18 28 18 29 30 1.8825 2.0479 1.2615 1.3887 1.2343 1.4399 1.4891 1.0335 1.0299 1.5221 1.633 1.5321 1.5547 1.5417 1.1158 1.5109 1.4189 1.418 1.103 1.108 1.1044 1.4118 1.0942 1.4121 1.094 1.4152 1.0964 1.4151 1.097 1.0969 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 7 8 8 23 1 1 1 9 9 10 6 6 6 9 9 12 2 2 7 3 3 7 10 10 14 8 8 8 20 20 21 4 4 5 11 11 16 11 11 17 14 14 18 15 15 18 16 16 17 1 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 25 23 24 24 9 10 13 10 13 13 9 12 19 12 19 19 7 8 8 7 11 11 14 15 15 20 21 22 21 22 22 5 7 7 16 26 26 17 27 27 18 28 28 18 29 29 17 30 30 73.4601 109.1155 111.3088 112.0651 108.7729 111.0942 112.5359 118.0149 118.9028 86.0168 108.6564 109.5372 112.0535 110.1429 106.6438 109.7595 122.5853 121.6628 115.7518 113.3004 112.1882 119.5799 121.1251 119.7908 119.0677 109.0708 110.274 111.0853 109.0408 109.0327 108.3012 125.4805 138.9189 95.5876 120.3373 119.4949 120.1625 120.5367 118.0856 121.3722 120.4211 119.5168 120.0621 120.2302 119.7423 120.0275 119.406 120.2676 120.3263 -DE/DX = -0.0002|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 23 23 23 24 24 24 1 1 10 10 13 13 1 1 9 9 13 13 1 1 9 9 10 10 6 6 12 12 19 19 6 6 6 9 9 9 19 19 19 3 3 7 7 10 10 15 15 10 10 14 14 11 11 26 26 11 11 27 27 14 14 28 28 15 15 29 1 1 1 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 9 10 13 9 12 19 9 12 19 2 8 2 8 2 8 3 11 3 11 3 11 4 5 4 5 4 5 2 7 2 7 2 7 20 21 22 20 21 22 20 21 22 14 15 14 15 16 26 16 26 17 27 17 27 18 28 18 28 18 29 18 29 17 30 17 30 16 30 16 132.4881 0.9712 -93.5862 -57.9724 -178.3353 59.6053 177.837 57.4741 -64.5853 120.5763 -59.4915 -111.7315 68.2007 -9.9689 169.9633 3.0319 138.861 -123.5484 12.2807 115.6709 -108.5 -69.2877 109.3513 59.5478 -121.8131 179.5072 -1.8537 -79.4614 100.6057 40.5256 -139.4073 159.5706 -20.3623 63.1247 -56.5904 -176.6699 -56.3281 -176.0433 63.8773 -173.4529 66.8319 -53.2475 -162.2038 19.2823 61.5177 -116.9962 -178.2297 2.6034 0.2947 -178.8721 178.3864 -2.4515 -0.1581 179.004 -0.1362 179.7894 179.0251 -1.0493 -0.1385 179.8282 -179.2727 0.6941 -0.1616 179.9791 179.9132 0.0539 0.2981 -179.8427 -179.6685 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,10,13,7,6,2,3,4,5,1/E:(3,4)(5,6)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1/rA:30SO1O1O1O1NCCC3C3C3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s1;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.665095 0.000000 2.904150 4.620887 0.000000 2.970971 2.848748 4.574902 0.000000 3.500184 3.854528 3.473667 2.275201 0.000000 3.630886 2.872822 4.982282 4.746087 5.851598 0.000000 1.850930 2.430551 2.437539 2.401330 2.392309 3.572923 0.000000 3.232128 2.397818 3.789875 4.372475 4.933297 1.461455 2.632907 0.000000 2.730199 1.234031 3.528201 2.951541 3.587589 2.405352 1.539342 1.531107 0.000000 2.766374 3.541837 1.230766 3.708206 2.679028 4.464924 1.537557 3.196963 2.579958 0.000000 4.192411 3.845534 2.327421 4.429948 3.044221 5.242644 2.619647 3.841640 3.202847 1.491180 0.000000 4.661233 2.976686 4.517335 5.449826 5.740647 2.457613 3.700876 1.523740 2.513007 3.870046 3.970880 0.000000 2.612847 2.865803 3.450073 1.265573 1.266400 4.737854 1.554192 4.002422 2.600590 2.554063 3.264879 4.988914 0.000000 4.738463 3.244700 3.559325 4.175300 3.091436 5.248801 2.917311 3.950438 3.058630 2.467580 1.376672 3.877904 3.225169 0.000000 5.220187 5.176603 2.716817 5.725431 4.073114 6.314208 3.867812 4.867286 4.484756 2.467422 1.376736 4.791506 4.510253 2.415905 0.000000 6.132332 4.300712 4.710383 5.366412 4.169250 6.362438 4.311405 5.071378 4.312049 3.746729 2.384093 4.652453 4.487897 1.394988 2.789767 0.000000 6.511594 5.896138 4.110780 6.644117 4.941111 7.266273 5.003611 5.813980 5.417614 3.746461 2.383970 5.437387 5.484566 2.789648 1.394830 2.415947 0.000000 6.897643 5.532882 4.929655 6.492462 4.980976 7.287193 5.181646 5.900476 5.346957 4.243869 2.752689 5.376594 5.475310 2.415870 2.415986 1.394692 1.394932 0.000000 2.908006 3.284351 3.120067 4.736647 5.005316 2.096669 2.660845 1.093956 2.171960 2.874032 3.739383 2.137806 4.187881 4.220415 4.580777 5.388265 5.674837 6.018963 0.000000 5.261670 2.750119 5.358314 5.515103 6.010581 2.740826 4.165651 2.181997 2.769333 4.539663 4.479549 1.095982 5.224002 4.042576 5.391760 4.658647 5.867823 5.544941 3.066480 0.000000 5.292263 3.990631 5.095298 6.421277 6.730215 2.734659 4.591142 2.172545 3.473796 4.655988 4.809154 1.095367 5.968675 4.859178 5.448733 5.552905 6.075469 6.122382 2.481841 1.773288 0.000000 4.862287 3.305938 4.068249 5.574249 5.428212 3.408609 3.644482 2.168056 2.774043 3.415647 3.193179 1.094847 4.899833 3.168461 3.848588 3.811998 4.393564 4.377520 2.482542 1.764649 1.769754 0.000000 3.037475 3.197263 4.908447 4.428278 5.696973 1.019536 3.461182 2.042759 2.635284 4.504532 5.515331 3.341963 4.527376 5.637930 6.616936 6.865071 7.689294 7.797217 2.352546 3.695941 3.640051 4.182416 0.000000 4.341946 3.817521 5.480304 5.745423 6.756758 1.019408 4.416581 2.043129 3.307860 5.114732 5.863470 2.645717 5.682098 5.959722 6.803233 7.005371 7.735614 7.825223 2.394980 3.018727 2.491329 3.652475 1.629953 0.000000 1.341706 4.633650 2.652070 3.310108 3.165647 4.936780 2.412276 4.360636 3.729899 2.820622 4.236923 5.671133 2.723602 4.978387 5.072780 6.324919 6.399312 6.934419 3.902911 6.321080 6.323694 5.666666 4.371404 5.616874 0.000000 4.427489 2.364352 3.969312 3.387557 2.836655 4.768291 2.588069 3.657797 2.492784 2.752831 2.186203 3.759955 2.677382 1.077393 3.417690 2.100524 3.864131 3.361052 4.144600 3.733759 4.831275 3.326741 5.122566 5.586570 4.832209 0.000000 5.262986 5.869439 2.439814 6.228958 4.544133 6.642089 4.237003 5.226676 5.011889 2.707418 2.165364 5.275388 4.983536 3.408637 1.085522 3.875064 2.138871 3.390250 4.718071 6.025240 5.796955 4.385111 6.856019 7.048918 4.963580 4.338556 0.000000 6.771982 4.416799 5.671773 5.606891 4.675333 6.709087 4.921354 5.548491 4.716833 4.620502 3.372210 5.042588 4.924630 2.155020 3.875976 1.086249 3.399889 2.153436 6.036785 4.809419 5.966311 4.324780 7.260485 7.380792 7.053999 2.407518 4.961242 0.000000 7.374299 6.957898 4.770514 7.665015 5.865687 8.175938 5.973403 6.715842 6.430265 4.619693 3.371734 6.279908 6.476952 3.875744 2.154328 3.399999 1.086096 2.153947 6.482542 6.759406 6.804965 5.208213 8.601515 8.574835 7.173364 4.949966 2.458372 4.296402 0.000000 7.973967 6.405635 5.993476 7.429845 5.924555 8.209593 6.237380 6.849284 6.324470 5.329958 3.838779 6.187084 6.462517 3.400138 3.400176 2.153954 2.154118 1.086092 7.013381 6.256900 6.880456 5.185146 8.773028 8.718996 8.008726 4.247055 4.283409 2.479870 2.480592 0.000000 0.5494352 0.3257021 0.2829333 -13.87614 -9.87591 -9.86560 -9.82977 -9.82696 -9.81510 -9.80713 -9.80562 -9.80061 -9.80018 -9.79765 -9.79205 -9.78827 -7.55551 -5.57911 -5.57399 -5.56311 -0.85683 -0.84910 -0.79513 -0.72151 -0.70856 -0.68891 -0.62482 -0.59128 -0.58154 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,13,7,10,6,2,4,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,18.1/rA:30S1O1OO1ONCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s5s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756975 0.000000 2.901062 4.793081 0.000000 3.580688 3.341757 4.323072 0.000000 3.529595 3.929954 2.474468 2.379062 0.000000 3.347570 3.137297 4.950211 5.526338 5.592764 0.000000 1.882463 2.444677 2.527688 2.592669 2.202292 3.439618 0.000000 3.234592 2.463178 3.999544 4.898550 4.531612 1.489122 2.605811 0.000000 2.775762 1.261472 3.704184 3.400967 3.411869 2.472987 1.522146 1.554674 0.000000 2.902283 3.627023 1.388663 3.387141 1.571916 4.518855 1.633035 3.365859 2.705332 0.000000 4.198641 3.855749 2.407463 4.384207 2.511718 4.881111 2.717632 3.467045 3.106994 1.510890 0.000000 4.751424 2.904366 5.070711 5.856047 5.408163 2.475837 3.812301 1.541687 2.538615 4.292184 3.847139 0.000000 2.846356 2.962432 3.156093 1.234344 1.439854 4.823719 1.532098 4.011361 2.630314 2.160216 3.240520 5.020311 0.000000 5.110218 3.663031 3.710641 4.378931 2.892929 5.438005 3.339503 3.987093 3.376674 2.551929 1.418895 3.982047 3.478370 0.000000 4.896687 4.901819 2.772582 5.736799 3.767019 5.217006 3.774596 3.844628 4.024394 2.534233 1.417988 4.031557 4.548734 2.445191 0.000000 6.380885 4.586390 4.849000 5.714095 4.267784 6.208725 4.651923 4.736565 4.425213 3.846216 2.455615 4.282476 4.872975 1.411804 2.820987 0.000000 6.213328 5.627504 4.176850 6.811405 4.903140 6.019514 4.975457 4.620836 4.939787 3.836244 2.457558 4.332444 5.687600 2.824942 1.412132 2.443769 0.000000 6.860581 5.496862 5.043824 6.808539 5.112085 6.476474 5.340727 5.021682 5.113254 4.355568 2.845074 4.452564 5.827420 2.453449 2.451301 1.415216 1.415114 0.000000 3.046948 3.298556 3.209330 5.135925 4.292725 2.170301 2.589125 1.115792 2.157710 2.881004 2.989500 2.187441 4.075503 3.861729 3.092515 4.628053 4.012574 4.698113 0.000000 5.201368 2.611483 5.859710 5.874652 5.822109 2.737495 4.203965 2.169021 2.733327 4.930628 4.552357 1.103008 5.234869 4.419090 4.945084 4.694220 5.195746 5.078752 3.091885 0.000000 5.360483 3.955187 5.650055 6.880304 6.330723 2.705064 4.688342 2.188220 3.506284 5.076536 4.588350 1.108011 6.002172 4.856373 4.463296 4.996369 4.619503 4.885133 2.574346 1.800484 0.000000 5.133163 3.166283 4.857118 5.842589 5.074474 3.443516 3.892082 2.195829 2.826728 3.993890 3.195388 1.104428 4.941407 3.155951 3.318387 3.245380 3.407642 3.373317 2.496907 1.797473 1.793313 0.000000 2.593822 3.432221 4.654862 5.203921 5.382419 1.033511 3.197886 2.072102 2.646276 4.390845 5.058328 3.375102 4.546180 5.758447 5.470876 6.698181 6.455750 7.014727 2.459270 3.668016 3.664692 4.234185 0.000000 4.109093 4.059678 5.494107 6.527261 6.422838 1.029871 4.322570 2.095883 3.389349 5.211293 5.433649 2.681759 5.766858 6.052716 5.522900 6.675929 6.203338 6.749116 2.519397 3.050440 2.469268 3.690090 1.711278 0.000000 2.047892 4.733566 1.047211 4.193729 2.869616 4.543232 2.354268 3.879866 3.599242 1.937931 3.208639 5.176875 3.124663 4.449820 3.627552 5.656454 5.037149 5.906139 3.159712 5.910692 5.725550 5.184208 4.055745 5.111311 0.000000 5.061493 3.276680 4.075872 3.595581 2.560160 5.606354 3.195592 4.264314 3.277216 2.760234 2.177030 4.375830 2.924253 1.094237 3.436254 2.177838 3.919079 3.444706 4.339095 4.591039 5.375387 3.702848 5.855573 6.354528 4.682864 0.000000 4.646967 5.419366 2.386798 6.083353 4.086032 5.205806 3.938447 4.011172 4.367655 2.706340 2.160594 4.448808 4.853857 3.426390 1.093996 3.914679 2.190763 3.451038 3.040881 5.452549 4.729846 3.943083 5.326108 5.420317 3.159221 4.325654 0.000000 7.172709 4.910092 5.824374 6.063017 4.900981 6.870215 5.362128 5.446952 5.014294 4.722646 3.445071 4.839987 5.400003 2.172692 3.917387 1.096419 3.439714 2.181640 5.504009 5.036131 5.586483 3.825043 7.409942 7.368304 6.600337 2.501865 5.011013 0.000000 6.907809 6.562607 4.809412 7.825494 5.864571 6.567064 5.858009 5.270249 5.809397 4.709037 3.448294 4.922085 6.669739 3.921917 2.175896 3.440029 1.096992 2.181651 4.566851 5.850764 4.979762 4.071806 7.019609 6.595969 5.638102 5.016028 2.525971 4.349821 0.000000 7.920734 6.359503 6.110869 7.818829 6.172556 7.296783 6.402496 5.883917 6.067796 5.452468 3.942022 5.106419 6.879083 3.447465 3.446423 2.184284 2.184820 1.096949 5.608564 5.661894 5.409410 4.018070 7.913711 7.486126 6.977781 4.351122 4.362522 2.517360 2.517946 0.000000 0.5164717 0.3473447 0.2914733 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= 208 208 208 208 208 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 47384 LenC2= 8570 LenP2D= 28151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 205 206 206 206 206 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1216.59822112453 -1214.95569511643 1.642526008103 -1216.16213174802 -1.206436631594 -1213.43363442721 2.728497320811 -1217.02707687637 -3.593442449164 -1217.03583853139 -0.008761655021 -1217.08959147172 -0.053752940326 -1217.09337670923 -0.003785237509 -1217.09411791366 -0.000741204434 -1217.09414903910 -0.000031125439 -1217.09421390509 -0.000064865989 -1217.09421655790 -0.000002652807 -1217.09415203304 0.000064524859 -1217.09414916149 0.000002871546 -1217.09415266029 -0.000003498791 -1217.09415247293 0.000000187350 -1217.09415274522 -0.000000272287 -1217.09415275903 -0.000000013807 -1217.09415276072 -0.000000001694 -1217.09415276088 -0.000000000156 -1217.09415276088 -0.000000000001 -1217.09415276089 -0.000000000012 -1217.09415276 22 1.213539029016e+03 -5.873362416625e+03 1.947010305277e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.97870778e+00 -3.35547674e+00 -1.42642991e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.038248534 -0.023031043 -0.018601528 -0.001231343 -0.004114470 0.026346704 0.006245545 0.011763170 -0.057184629 0.019360516 0.006623297 0.013498142 -0.039235027 0.021467366 -0.011270966 0.015272164 -0.007141308 0.000979015 -0.003680594 -0.003259867 -0.005922527 -0.004633875 -0.000365950 -0.002794901 -0.000306405 0.006918670 -0.016378173 -0.006180549 -0.007973632 0.035432499 0.045172057 0.013714120 -0.006502407 -0.005475834 -0.003235551 0.004870549 0.005537139 -0.008966027 0.025007657 -0.014699805 -0.006087603 0.033449658 -0.026677756 -0.006184588 -0.013702853 -0.000308329 -0.003138463 0.010503957 -0.009208376 -0.001411634 -0.006985150 -0.012602766 -0.004409579 0.006572980 -0.008953367 0.007258118 -0.010485558 0.003653704 0.001441271 0.005232087 0.002391393 -0.005961135 -0.005105270 -0.006448918 0.001371131 -0.002128326 0.007706312 0.011196137 0.002653121 0.002296308 -0.013013584 -0.001290721 -0.011227545 0.013338337 -0.006558309 0.010933099 0.003856640 -0.001273139 0.007208229 0.002806111 -0.004709856 0.000122010 -0.000731197 0.006755697 -0.006504112 -0.000765910 -0.003884891 -0.006772411 -0.001962829 0.003477138 0.057184629 0.014388835 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1217.15397310091 -1217.15400166022 -0.000028559311 -1217.15399500521 0.000006655013 -1217.15400272851 -0.000007723300 -1217.15400304110 -0.000000312586 -1217.15400305252 -0.000000011428 -1217.15400305533 -0.000000002804 -1217.15400305548 -0.000000000156 -1217.15400305553 -0.000000000042 -1217.15400305556 -0.000000000032 -1217.15400306 10 1.212239850435e+03 -5.867374056061e+03 1.944494055434e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 402653184 MDV= 147602868 LenX= 147602868 LenY= 147557483 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -87.895065 -18.664044 -18.646990 -18.636052 -18.631996 -13.853096 -9.896719 -9.894365 -9.865353 -9.825093 -9.818471 -9.818140 -9.816907 -9.816076 -9.815678 -9.808793 -9.808615 -9.773476 -7.495355 -5.520663 -5.509839 -5.507262 -0.876123 -0.836428 -0.825974 -0.795180 -0.684062 -0.682524 -0.600692 -0.587639 -0.580797 -0.550699 -0.494212 -0.467225 -0.452408 -0.439834 -0.420156 -0.381947 -0.370255 -0.350865 -0.329787 -0.326313 -0.314962 -0.302248 -0.298966 -0.293183 -0.287345 -0.279979 -0.253130 -0.250006 -0.245514 -0.234669 -0.222941 -0.217503 -0.215131 -0.209803 -0.204672 -0.198529 -0.193002 -0.174202 -0.159787 -0.140902 -0.133229 -0.125013 -0.122486 -0.099004 -0.086296 -0.058379 -0.054771 -0.038996 0.047621 0.048860 0.058205 0.078470 0.159680 0.172650 0.185494 0.190227 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1.983442 5.333893 5.350394 5.383624 7.609215 22.404347 22.557757 22.615821 22.648083 22.653901 22.710944 22.722402 22.758744 22.776527 22.783004 22.806573 22.872907 31.611131 41.654694 41.683579 41.685747 41.702523 191.843057 121.096493 29.115577 29.115939 29.116897 29.116724 22.049281 15.960094 15.955841 15.955845 15.955750 15.956259 15.953973 15.956055 15.959166 15.955853 15.954184 15.954584 15.956281 18.393757 17.451914 17.466470 17.470425 2.347944 2.609530 2.638695 2.756406 1.719228 1.553555 1.764060 1.699355 1.613690 1.531112 1.745501 1.572192 1.468039 2.180825 1.749001 1.688513 1.219287 1.839002 1.449624 1.254310 1.497048 1.324026 1.514877 1.369407 1.520192 1.201924 2.201214 2.016287 1.800484 1.122911 1.661134 1.570126 1.414749 1.547788 1.471140 1.444373 1.746746 2.105700 1.924141 1.973168 1.175002 1.737020 2.407992 2.415186 2.172641 1.755699 1.867441 1.894278 1.806596 1.709580 1.609181 2.304830 2.175721 1.965295 1.499362 1.279102 1.808735 1.151359 1.579093 1.762921 1.392723 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29.705417 57.409827 57.411604 57.410073 57.405409 57.407293 57.407026 57.401945 57.373469 57.395792 57.396757 57.389257 57.381448 80.072040 105.843793 105.843536 105.841365 105.844803 495.193434 1.212239850435D+03 PT12650.300S 2017-07-15T17:24:06.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.012845 -0.131036 -0.218113 -0.297091 -0.340809 -0.550631 -0.675882 -0.224890 0.217732 0.214480 0.347535 -0.741101 0.124871 -0.307837 -0.401835 -0.327619 -0.251697 -0.247681 0.257707 0.251840 0.195350 0.235771 0.274472 0.242301 0.135775 0.307118 0.272602 0.225086 0.213416 0.213011 -1.00000 -13.85310 -9.89672 -9.89436 -9.86535 -9.82509 -9.81847 -9.81814 -9.81691 -9.81608 -9.81568 -9.80879 -9.80861 -9.77348 -7.49535 -5.52066 -5.50984 -5.50726 -0.87612 -0.83643 -0.82597 -0.79518 -0.68406 -0.68252 -0.60069 -0.58764 -0.58080 -0.55070 -0.49421 -0.46723 -0.45241 -0.43983 -0.42016 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165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -87.89507 -18.66404 -18.64699 -18.63605 -18.63200 -13.85310 -9.89672 -9.89436 -9.86535 -9.82509 -9.81847 -9.81814 -9.81691 -9.81608 -9.81568 -9.80879 -9.80861 -9.77348 -7.49535 -5.52066 -5.50984 -5.50726 -0.87612 -0.83643 -0.82597 -0.79518 -0.68406 -0.68252 -0.60069 -0.58764 -0.58080 -0.55070 -0.49421 -0.46723 -0.45241 -0.43983 -0.42016 -0.38195 -0.37025 -0.35087 -0.32979 -0.32631 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1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74103 1.22738 0.97765 1.00956 1.03935 0.93878 1.79641 1.80591 1.79267 0.21314 0.21157 0.21391 0.64744 0.77012 0.59799 0.69838 0.96913 0.60196 1.13253 0.85913 0.97658 0.86466 0.96293 1.34301 1.06087 0.35071 0.43912 0.22086 1.13232 0.85940 0.94374 0.90535 1.15135 1.28293 1.01852 0.34281 0.49626 0.26862 1.13253 0.85916 0.98035 0.83668 1.16382 1.16830 1.04780 0.34703 0.36104 0.29081 1.13262 0.85899 0.96582 0.93628 1.08849 1.13522 1.12194 0.29841 0.37754 0.35120 1.15942 0.83100 0.83893 0.81258 0.95650 0.96295 1.12617 0.25766 0.17190 0.46777 1.17448 0.81372 0.70760 0.81084 0.81854 0.87832 0.85327 0.14645 0.21075 0.17965 1.17438 0.81407 0.73044 0.59185 0.81696 0.86745 0.89677 0.01356 0.06578 0.17626 1.17471 0.81370 0.79237 0.37527 0.66285 0.91620 0.84768 0.16878 0.03323 -0.00135 1.17459 0.81372 0.74932 0.50123 0.92011 0.75935 0.75070 -0.00718 0.12838 0.05611 1.17438 0.81390 0.75745 0.42066 0.85039 0.82039 0.92349 -0.02663 0.08661 -0.22890 1.17425 0.81426 0.72584 0.69137 0.91686 0.87409 0.91465 0.23596 0.18807 0.20158 1.17470 0.81379 0.80202 0.22244 0.76930 0.85355 0.78772 0.10588 0.16380 0.08440 1.17439 0.81399 0.75335 0.56385 0.86581 0.81714 0.92847 0.12700 0.17973 0.13248 1.17439 0.81400 0.75303 0.55986 0.85305 0.80546 0.95063 0.10961 0.15662 0.22396 1.17441 0.81413 0.75355 0.52212 0.86104 0.81614 0.92913 0.08570 0.15567 0.13350 1.17441 0.81415 0.75294 0.52095 0.86650 0.82169 0.91779 0.13560 0.20169 0.02753 1.17442 0.81418 0.75342 0.52750 0.86800 0.82276 0.91201 0.18567 0.20955 -0.01476 0.51634 0.25781 0.50637 0.24429 0.51218 0.30865 0.51000 0.25781 0.48802 0.22697 0.50725 0.26156 0.43799 0.26088 0.51275 0.22701 0.51153 0.21550 0.51745 0.26849 0.51790 0.27390 0.51777 0.27322 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.252383 -0.210400 -0.401296 -0.187514 -0.266514 -0.584856 -0.593620 -0.147518 0.216556 0.153668 0.408263 -0.736937 0.222406 -0.356210 -0.400635 -0.245396 -0.233228 -0.252737 0.225847 0.249343 0.179166 0.232192 0.285006 0.231186 0.301130 0.260235 0.272967 0.214062 0.208198 0.209016 -1.00000 -3.47489397e+00 -2.51204288e+00 -7.59694660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -8.8323 -6.3850 -1.9310 11.0682 -145.9658 -139.0610 -125.0865 -2.9479 -8.8062 3.7197 -9.2614 -2.3566 11.6180 -2.9479 -8.8062 3.7197 -189.3014 -70.5377 17.8465 -66.9337 -37.3846 -5.0210 -66.2184 -28.9764 -16.6922 1.7081 -3259.1265 -1999.5343 -1028.5868 -152.2881 99.4144 -231.4614 3.9823 79.2444 17.6263 -906.2204 -695.7464 -510.0282 24.7351 -20.1022 -86.1794 0 -1217.1540031 5.976E-9 7.732E-5 -6.8855973,-1.7520824,8.6376797,-2.1917077,-6.5471657,2.7655155 C01 [X(C12H12N1O4S1)] -2.8164659 -2.3566241 -0.8785595 @ 0.000197726 0.000025050 -0.000028963 -0.000014744 0.000003193 -0.000145268 0.000045668 0.000023718 0.000097230 -0.000019438 -0.000062947 0.000017196 0.000082173 -0.000215668 -0.000088254 -0.000049135 0.000002617 -0.000072163 -0.000341466 0.000152470 0.000113821 0.000021216 -0.000040032 -0.000083183 0.000028332 -0.000080098 0.000151980 -0.000076120 -0.000151705 0.000014805 0.000154250 0.000113519 -0.000134906 0.000003470 -0.000033944 0.000040531 0.000041703 0.000259171 -0.000050864 0.000025691 0.000024145 0.000071496 -0.000025786 -0.000031140 -0.000000655 -0.000001933 0.000005317 0.000008315 -0.000005953 -0.000001638 -0.000015471 -0.000025568 -0.000028654 0.000013001 -0.000008713 0.000003912 0.000019706 0.000005627 -0.000012992 0.000010828 0.000012505 -0.000000894 -0.000013976 -0.000002082 0.000006227 0.000003677 0.000011681 -0.000076163 0.000026679 0.000024550 0.000031330 0.000024210 -0.000120010 0.000049421 -0.000003153 0.000025093 0.000022763 0.000028752 0.000010898 0.000027133 -0.000016712 0.000002184 -0.000007801 0.000012522 0.000003616 -0.000003736 -0.000010732 -0.000005432 -0.000002574 0.000009550 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,13,7,10,6,2,4,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,18.1/rA:30S1O1OO1ONCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s5s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000132117 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.19769999999983 -1 1 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,13,7,10,6,2,4,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,18.1/rA:30S1O1OO1ONCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s5s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15237.inp" -scrdir="/scratch/" chk=000132117-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 000132117 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 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000244 0.000078 0.077843 0.019321 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.212406e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1493.4861519698 212 492 212 70 70 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 30 30 30 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 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,13,7,10,6,2,4,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,18.1/rA:30S1O1OO1ONCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s5s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.756975 0.000000 2.901062 4.793081 0.000000 3.580688 3.341757 4.323073 0.000000 3.529595 3.929954 2.474469 2.379062 0.000000 3.347570 3.137297 4.950211 5.526338 5.592764 0.000000 1.882462 2.444677 2.527688 2.592670 2.202293 3.439617 0.000000 3.234592 2.463178 3.999544 4.898550 4.531612 1.489122 2.605811 0.000000 2.775763 1.261472 3.704183 3.400967 3.411869 2.472987 1.522146 1.554675 0.000000 2.902283 3.627022 1.388663 3.387142 1.571916 4.518855 1.633035 3.365859 2.705332 0.000000 4.198642 3.855749 2.407464 4.384208 2.511718 4.881112 2.717633 3.467046 3.106994 1.510890 0.000000 4.751424 2.904366 5.070711 5.856047 5.408162 2.475838 3.812300 1.541687 2.538614 4.292184 3.847139 0.000000 2.846355 2.962433 3.156092 1.234344 1.439854 4.823719 1.532099 4.011361 2.630314 2.160215 3.240520 5.020311 0.000000 5.110218 3.663031 3.710641 4.378932 2.892929 5.438005 3.339504 3.987093 3.376674 2.551929 1.418895 3.982047 3.478370 0.000000 4.896686 4.901818 2.772582 5.736799 3.767018 5.217006 3.774596 3.844628 4.024393 2.534233 1.417987 4.031556 4.548733 2.445191 0.000000 6.380885 4.586390 4.849000 5.714095 4.267783 6.208725 4.651924 4.736565 4.425212 3.846215 2.455614 4.282476 4.872975 1.411803 2.820986 0.000000 6.213328 5.627505 4.176850 6.811405 4.903141 6.019514 4.975458 4.620837 4.939787 3.836244 2.457558 4.332444 5.687600 2.824942 1.412132 2.443769 0.000000 6.860581 5.496863 5.043824 6.808539 5.112085 6.476475 5.340728 5.021683 5.113254 4.355568 2.845073 4.452565 5.827420 2.453449 2.451302 1.415215 1.415115 0.000000 3.046948 3.298556 3.209329 5.135925 4.292725 2.170302 2.589124 1.115792 2.157710 2.881004 2.989499 2.187441 4.075503 3.861729 3.092514 4.628052 4.012574 4.698113 0.000000 5.201368 2.611483 5.859710 5.874652 5.822109 2.737496 4.203965 2.169021 2.733326 4.930627 4.552356 1.103008 5.234869 4.419090 4.945084 4.694220 5.195746 5.078753 3.091885 0.000000 5.360484 3.955186 5.650055 6.880304 6.330723 2.705064 4.688342 2.188221 3.506283 5.076536 4.588349 1.108011 6.002172 4.856373 4.463296 4.996369 4.619503 4.885134 2.574347 1.800484 0.000000 5.133163 3.166283 4.857118 5.842589 5.074474 3.443517 3.892082 2.195829 2.826727 3.993890 3.195387 1.104428 4.941407 3.155950 3.318387 3.245380 3.407643 3.373318 2.496908 1.797474 1.793313 0.000000 2.593822 3.432221 4.654862 5.203922 5.382419 1.033510 3.197885 2.072101 2.646276 4.390846 5.058328 3.375101 4.546180 5.758447 5.470876 6.698180 6.455750 7.014728 2.459270 3.668016 3.664692 4.234185 0.000000 4.109093 4.059678 5.494106 6.527261 6.422838 1.029872 4.322569 2.095882 3.389350 5.211293 5.433649 2.681759 5.766858 6.052715 5.522899 6.675928 6.203338 6.749116 2.519397 3.050440 2.469268 3.690090 1.711278 0.000000 2.047892 4.733566 1.047211 4.193729 2.869617 4.543232 2.354268 3.879866 3.599243 1.937931 3.208639 5.176875 3.124663 4.449820 3.627552 5.656454 5.037149 5.906140 3.159711 5.910692 5.725551 5.184208 4.055745 5.111311 0.000000 5.061493 3.276681 4.075873 3.595581 2.560160 5.606355 3.195593 4.264314 3.277216 2.760234 2.177030 4.375830 2.924253 1.094238 3.436254 2.177838 3.919080 3.444706 4.339095 4.591039 5.375387 3.702848 5.855573 6.354528 4.682865 0.000000 4.646967 5.419366 2.386798 6.083353 4.086032 5.205806 3.938447 4.011171 4.367655 2.706340 2.160594 4.448808 4.853857 3.426391 1.093996 3.914678 2.190763 3.451039 3.040881 5.452549 4.729846 3.943083 5.326108 5.420317 3.159221 4.325655 0.000000 7.172709 4.910093 5.824374 6.063017 4.900980 6.870215 5.362129 5.446953 5.014293 4.722646 3.445071 4.839988 5.400003 2.172691 3.917387 1.096420 3.439715 2.181639 5.504009 5.036131 5.586484 3.825043 7.409942 7.368304 6.600337 2.501864 5.011014 0.000000 6.907809 6.562608 4.809412 7.825495 5.864571 6.567065 5.858009 5.270249 5.809397 4.709037 3.448294 4.922085 6.669739 3.921917 2.175897 3.440029 1.096992 2.181652 4.566851 5.850765 4.979762 4.071807 7.019609 6.595969 5.638102 5.016029 2.525972 4.349822 0.000000 7.920734 6.359502 6.110870 7.818828 6.172556 7.296784 6.402496 5.883917 6.067795 5.452467 3.942021 5.106419 6.879083 3.447464 3.446423 2.184284 2.184820 1.096949 5.608563 5.661894 5.409410 4.018069 7.913710 7.486126 6.977781 4.351122 4.362523 2.517360 2.517946 0.000000 C12H12NO4S(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.19769999999983 AuxInfo=1/0/N:12,18,16,17,14,15,8,11,9,13,7,10,6,2,4,3,5,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,14.1,15.1,18.1/rA:30S1O1OO1ONCCC3CC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;;s1;s6;s2s7s8;s3s5s7;s10;s8;s4s5s7;s11;s11;s14;s15;s16s17;s8;s12;s12;s12;s6;s6;s3;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5164717 0.3473447 0.2914733 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= 9316 NPrTT= 47384 LenC2= 8570 LenP2D= 28151. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.59D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 204 204 204 206 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1216.76579398646 -1216.55413107238 0.211662914076 -1216.97505375511 -0.420922682722 -1216.91965537667 0.055398378433 -1217.11039784645 -0.190742469775 -1217.15168637780 -0.041288531349 -1217.15318867507 -0.001502297273 -1217.15385225443 -0.000663579359 -1217.15390549426 -0.000053239828 -1217.15390852022 -0.000003025963 -1217.15395085112 -0.000042330904 -1217.15395106014 -0.000000209017 -1217.15395125609 -0.000000195950 -1217.15395148658 -0.000000230491 -1217.15395151825 -0.000000031663 -1217.15395152080 -0.000000002556 -1217.15395152114 -0.000000000339 -1217.15395152119 -0.000000000050 -1217.15395152122 -0.000000000032 -1217.15395152 19 1.212239939202e+03 -5.867374595050e+03 1.944494552357e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 402653184 MDV= 147602520 LenX= 147602520 LenY= 147557135 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735039. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.07D-14 1.08D-09 XBig12= 4.51D+02 9.56D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.07D-14 1.08D-09 XBig12= 1.33D+02 2.36D+00. 90 vectors produced by pass 2 Test12= 1.07D-14 1.08D-09 XBig12= 6.67D-01 1.45D-01. 90 vectors produced by pass 3 Test12= 1.07D-14 1.08D-09 XBig12= 8.39D-04 3.00D-03. 78 vectors produced by pass 4 Test12= 1.07D-14 1.08D-09 XBig12= 1.96D-07 2.96D-05. 14 vectors produced by pass 5 Test12= 1.07D-14 1.08D-09 XBig12= 1.52D-11 3.76D-07. 3 vectors produced by pass 6 Test12= 1.07D-14 1.08D-09 XBig12= 3.11D-15 5.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 455 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.645 11.545 138.767 6.998 -7.364 157.968 391.545 28.975 229.427 22.644 -16.743 381.688 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2195S 2017-07-15T17:33:23.000+02:00 -87.89505 -18.66403 -18.64699 -18.63604 -18.63198 -13.85310 -9.89672 -9.89435 -9.86534 -9.82509 -9.81847 -9.81816 -9.81691 -9.81608 -9.81568 -9.80880 -9.80862 -9.77348 -7.49534 -5.52065 -5.50983 -5.50725 -0.87612 -0.83642 -0.82596 -0.79517 -0.68406 -0.68252 -0.60069 -0.58764 -0.58080 -0.55070 -0.49421 -0.46722 -0.45241 -0.43983 -0.42016 -0.38194 -0.37025 -0.35086 -0.32979 -0.32631 -0.31496 -0.30224 -0.29897 -0.29318 -0.28734 -0.27998 -0.25312 -0.25000 -0.24551 -0.23467 -0.22294 -0.21750 -0.21513 -0.20980 -0.20467 -0.19853 -0.19300 -0.17420 -0.15978 -0.14089 -0.13323 -0.12501 -0.12248 -0.09899 -0.08629 -0.05838 -0.05477 -0.03898 0.04762 0.04886 0.05820 0.07848 0.15968 0.17265 0.18549 0.19022 0.19554 0.21385 0.21802 0.21983 0.22692 0.23059 0.23727 0.25022 0.25891 0.26312 0.27011 0.27743 0.28496 0.28861 0.29814 0.31005 0.31368 0.31673 0.33222 0.33533 0.34909 0.35508 0.36138 0.36406 0.37104 0.39035 0.39687 0.40777 0.42767 0.43867 0.44943 0.45101 0.45240 0.45503 0.46359 0.46840 0.48417 0.49099 0.49313 0.50360 0.50612 0.51666 0.53166 0.53897 0.54839 0.56418 0.56533 0.57493 0.58633 0.59343 0.60262 0.60643 0.61428 0.62391 0.64240 0.65748 0.66537 0.67607 0.68205 0.69778 0.70837 0.72270 0.73078 0.74857 0.75849 0.76169 0.76816 0.79542 0.80539 0.81428 0.83203 0.85267 0.87113 0.88486 0.91327 0.93557 0.95927 0.96644 0.98279 0.98974 1.00435 1.01634 1.02919 1.04272 1.06511 1.07571 1.07935 1.09824 1.11950 1.13468 1.16205 1.17740 1.18845 1.20690 1.21389 1.21800 1.22645 1.24458 1.28659 1.30442 1.31687 1.33850 1.38198 1.38826 1.41736 1.49139 1.58144 1.60002 1.79928 1.84998 1.87822 1.98346 5.33390 5.35041 5.38366 7.60923 22.40435 22.55777 22.61582 22.64809 22.65390 22.71094 22.72240 22.75874 22.77652 22.78300 22.80657 22.87290 31.61112 41.65471 41.68359 41.68576 41.70253 191.84307 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 S O O O O N C C C C C C C C C C C C H H H H H H H H H H H H -0.252356 -0.210460 -0.401331 -0.187551 -0.266623 -0.584902 -0.593844 -0.147564 0.216701 0.154064 0.407966 -0.736974 0.222424 -0.356184 -0.400485 -0.245377 -0.233192 -0.252726 0.225869 0.249347 0.179180 0.232209 0.284996 0.231202 0.301094 0.260296 0.272954 0.214064 0.208189 0.209014 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O N C C C C C C C C C C C C -0.252356 -0.210460 -0.100237 -0.187551 -0.266623 -0.068703 -0.593844 0.078305 0.216701 0.154064 0.407966 -0.076238 0.222424 -0.095888 -0.127531 -0.031313 -0.025004 -0.043713 -1.00000 3.25619456e+00 1.55285237e+00 -1.11567919e+00 2.07645034e+02 1.15446286e+01 1.38766650e+02 6.99776921e+00 -7.36357789e+00 1.57967615e+02 -8.5732 -0.0007 0.0012 0.0017 0.7994 5.4000 45.0008 48.5352 49.0863 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 44.9635 48.5191 49.0346 62.0535 85.8993 112.9854 151.6465 184.8256 196.7612 206.5154 226.1854 235.3540 267.7810 281.7928 291.1608 307.3312 325.0521 358.8030 404.6246 407.2365 422.8354 454.8048 496.3173 544.3686 594.4578 614.3670 644.4759 660.6106 666.6751 681.1245 690.0025 701.3200 753.8193 759.2555 785.9670 809.8028 852.1701 865.8043 904.3641 917.7820 932.5334 949.7672 979.4557 988.4264 989.9821 998.2805 1026.2076 1034.3193 1071.6343 1075.2758 1128.9298 1138.8701 1164.0964 1182.0856 1187.0261 1223.5535 1256.6907 1308.0972 1313.1785 1366.2142 1372.5468 1382.1426 1424.3666 1436.2106 1462.0489 1471.4074 1482.1552 1587.7271 1590.8450 1610.8037 1617.6589 1749.3787 2642.1037 2894.7192 2974.2795 3068.0528 3102.2576 3108.2872 3124.1398 3142.6852 3164.7344 3169.6646 3340.5726 3490.6049 4.2771 4.7305 8.0188 5.1498 3.4757 7.9563 7.6147 5.9833 7.3598 1.2596 6.0060 3.9094 6.5095 3.7552 2.9951 1.3848 8.4414 5.7715 2.9140 5.8238 5.2647 4.2051 4.1973 7.9029 8.9396 6.4660 9.3648 3.3781 6.9744 3.0169 3.6391 1.6362 1.3025 2.0447 2.4470 4.5807 1.2549 4.7060 3.3711 7.7517 1.7568 2.6968 1.3853 2.6315 1.8241 1.6125 2.2845 3.9322 1.7202 2.0832 2.6841 3.8730 1.0599 1.6670 2.1239 1.3017 3.4160 1.3045 1.3404 1.6124 1.2767 8.1304 1.5529 1.7970 1.0495 1.0605 2.3504 6.2855 7.7469 6.0087 1.1120 12.9784 1.0634 1.0814 1.0377 1.0957 1.1001 1.0842 1.0897 1.0958 1.0938 1.0968 1.0462 1.0947 0.0051 0.0066 0.0114 0.0117 0.0151 0.0598 0.1032 0.1204 0.1679 0.0317 0.1810 0.1276 0.2750 0.1757 0.1496 0.0771 0.5255 0.4378 0.2811 0.5690 0.5546 0.5125 0.6092 1.3798 1.8613 1.4379 2.2917 0.8686 1.8264 0.8246 1.0208 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