Gaussian 09 GINC-KIMIK2030 CBGUSER 000281559 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 336.21369999999973 0 1 AuxInfo=1/0/N:26,22,23,21,18,19,15,17,14,25,9,11,10,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s6s8;s1s10s11;;s10;s7s14;s12;s9;s11;s2s6s14;s15s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s14;s16;s15;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26565.inp" -scrdir="/scratch/" chk=000281559.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281559 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 25 26 26 26 13 20 24 42 24 25 12 20 31 16 25 38 9 10 12 11 18 13 15 13 19 17 16 20 27 28 21 30 24 29 21 32 22 33 23 34 35 23 36 37 26 39 40 41 1.2033 1.2142 1.3716 0.9987 1.2038 1.2248 1.4268 1.4087 1.0391 1.4799 1.3993 1.0238 1.4779 1.4304 1.3975 1.4318 1.3838 1.5117 1.3754 1.4989 1.3803 1.4245 1.5387 1.5201 1.1167 1.1173 1.4147 1.0899 1.5327 1.1343 1.3839 1.0985 1.4113 1.0949 1.4112 1.0909 1.0912 1.391 1.0916 1.0887 1.4964 1.1046 1.0991 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 24 12 12 20 16 16 25 9 9 10 8 8 11 8 8 13 9 9 13 6 6 8 1 1 10 16 16 16 20 20 27 10 10 21 7 7 7 14 14 24 12 12 21 9 9 22 11 11 23 2 2 6 15 15 17 18 18 23 19 19 22 3 3 4 5 5 7 25 25 25 39 39 40 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 42 20 31 31 25 38 38 10 12 12 11 18 18 13 15 15 13 19 19 8 17 17 10 11 11 20 27 28 27 28 28 21 30 30 14 24 29 24 29 29 21 32 32 22 33 33 23 34 34 6 14 14 17 35 35 23 36 36 22 37 37 4 16 16 7 26 26 39 40 41 40 41 41 112.6759 126.1791 115.7696 118.022 121.2004 116.8151 121.5867 108.1954 132.7828 119.0211 108.5972 131.7 119.7026 109.2994 122.5012 128.1993 109.3653 121.5315 129.1031 119.8382 121.608 118.5521 127.2851 128.1728 104.5418 113.0657 109.8347 108.2086 108.1198 112.121 105.191 117.8324 121.2511 120.9164 113.4389 111.6719 108.1067 108.9676 107.6188 106.7375 120.972 119.2353 119.7926 118.6852 122.2609 119.0525 118.3336 120.8529 120.8134 123.4624 122.9424 113.594 121.1198 119.1237 119.7564 121.3266 118.6558 120.0176 120.4191 119.3503 120.2306 120.9605 112.0143 126.9943 120.4925 124.2816 115.2243 110.0801 112.9968 112.3475 106.907 106.5032 107.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 42 42 20 20 31 31 12 12 31 31 25 25 25 38 38 38 16 16 38 38 10 10 12 12 9 9 12 12 9 9 10 10 8 8 18 18 8 8 11 11 8 8 15 15 8 8 13 13 9 9 19 19 9 9 13 13 6 6 8 8 20 20 20 27 27 27 28 28 28 16 16 27 27 28 28 10 10 30 30 7 7 14 14 29 29 12 12 32 32 9 9 33 33 11 11 34 34 18 18 36 36 5 5 5 7 7 7 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 25 25 24 24 12 12 12 12 20 20 20 20 16 16 16 16 16 16 25 25 25 25 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 26 4 16 8 17 8 17 2 14 2 14 14 24 29 14 24 29 5 26 5 26 11 18 11 18 13 15 13 15 6 17 6 17 13 19 13 19 22 33 22 33 1 11 1 11 21 30 21 30 1 10 1 10 23 34 23 34 21 32 21 32 7 24 29 7 24 29 7 24 29 2 6 2 6 2 6 17 35 17 35 3 4 3 4 3 4 15 35 15 35 23 36 23 36 22 37 22 37 19 37 19 37 39 40 41 39 40 41 5.102 -176.7838 -174.8613 5.6203 3.1182 -176.4002 1.6713 -177.9213 -176.2675 4.1399 53.0055 176.6126 -66.2597 -119.8657 3.7414 120.869 -1.5237 178.9226 171.0057 -8.548 0.308 -179.5189 -179.3763 0.7968 -0.1969 179.9178 179.5382 -0.3471 0.5732 -179.8938 -179.0838 0.4492 -0.2978 179.7206 179.5534 -0.4282 -179.772 0.6589 0.4168 -179.1522 179.8185 0.0187 -0.3045 179.8957 0.0483 179.9627 -179.814 0.1004 -179.624 0.1734 0.3558 -179.8468 0.1664 -179.8146 -179.8111 0.2078 179.2473 -0.7616 -0.2771 179.714 48.5994 -76.4737 168.1437 169.4596 44.3865 -70.9961 -76.2161 158.7108 43.3282 76.5932 -103.8118 -45.2353 134.3597 -160.7431 18.8519 0.1366 -179.9823 -179.7781 0.103 -4.5308 173.4444 121.568 -60.4567 -122.4825 55.4928 -0.0223 -179.9027 179.9866 0.1062 -0.1673 179.7997 179.4159 -0.6171 0.0904 -179.8345 -179.9285 0.1466 -0.0923 179.8319 179.9411 -0.1346 4.9365 124.3769 -113.5722 -175.5289 -56.0886 65.9624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15196 LenP2D= 47690. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.15D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00229 0.00325 0.00555 0.00906 0.00993 0.01104 0.01235 0.01428 0.01481 0.01613 0.01685 0.01698 0.01760 0.01817 0.01934 0.01974 0.02006 0.02023 0.02063 0.02083 0.02087 0.02097 0.02132 0.02156 0.02196 0.02202 0.02227 0.03407 0.03465 0.03841 0.04163 0.04263 0.04541 0.05141 0.05485 0.06200 0.06393 0.06818 0.07461 0.08784 0.13162 0.14906 0.15471 0.15888 0.15970 0.15992 0.15999 0.16000 0.16005 0.16044 0.16072 0.16218 0.16420 0.16462 0.19104 0.19535 0.21142 0.21976 0.22110 0.22526 0.23233 0.23633 0.23966 0.24496 0.24687 0.24843 0.24886 0.24952 0.25025 0.25060 0.25303 0.26130 0.27297 0.28002 0.29244 0.30102 0.30407 0.30682 0.31403 0.31817 0.32005 0.32373 0.33193 0.33332 0.33560 0.33857 0.33932 0.34309 0.34637 0.34675 0.34718 0.34839 0.34977 0.35007 0.36169 0.38277 0.39694 0.40532 0.41214 0.41723 0.42211 0.42547 0.43475 0.43767 0.44503 0.45510 0.45833 0.47112 0.47149 0.47856 0.48428 0.48867 0.49713 0.50909 0.73227 0.79250 0.92844 0.99658 1.02715 RFO step: Lambda=-4.60699828D-07. 1 2 3 0.00208870 0.00000460 0.00000000 0.00000352 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 2.38678 2.39764 2.64527 1.87808 2.35210 2.41549 2.68798 2.63349 1.93212 2.78073 2.60293 1.93361 2.83173 2.69930 2.68102 2.70658 2.66768 2.83825 2.64690 2.83350 2.64832 2.70318 2.95276 2.89158 2.08651 2.07902 2.67863 2.06794 2.89350 2.09648 2.66338 2.06272 2.68784 2.07113 2.68014 2.06949 2.06919 2.67141 2.07024 2.06932 2.87625 2.08629 2.08401 2.08555 1.92045 2.24773 2.02685 2.00850 2.14451 2.03010 2.10855 1.88812 2.32172 2.07319 1.88367 2.32569 2.07335 1.90675 2.14487 2.23153 1.90782 2.13733 2.23769 2.09118 2.12043 2.07094 2.22057 2.22505 1.83756 1.93304 1.87694 1.88749 1.89278 1.96363 1.90797 2.05459 2.09818 2.13041 1.98583 1.94078 1.91015 1.91647 1.84956 1.85423 2.11105 2.06740 2.10473 2.07389 2.16642 2.04170 2.06698 2.09249 2.12370 2.17767 2.11252 1.99284 2.11036 2.09794 2.07482 2.12372 2.07036 2.08906 2.09053 2.09951 2.09306 2.14848 1.96146 2.17260 2.12815 2.12776 2.02726 1.90225 1.98177 1.90451 1.90041 1.86918 1.90244 0.08728 -3.09115 -3.01342 0.16690 0.11089 -2.99197 0.09072 -3.06906 -3.03374 0.08966 0.96984 -3.13844 -1.09527 -2.16576 0.00915 2.05232 -0.03934 3.10774 3.09599 -0.04011 0.04008 -3.06684 -3.08237 0.09389 -0.03465 3.11510 3.09097 -0.04246 0.07297 -3.10626 -3.04787 0.05609 -0.02959 3.13837 3.08319 -0.03203 3.13622 0.04825 0.03226 -3.05571 -3.12952 0.01658 0.00339 -3.13369 0.00126 -3.13953 -3.13057 0.01182 -3.12829 0.00878 -0.01501 3.12206 0.00690 -3.14120 -3.10302 0.03207 3.07201 -0.07098 -0.03128 3.10891 0.85239 -1.33551 2.95196 2.91781 0.72991 -1.26580 -1.30676 2.78853 0.79281 1.14513 -1.97902 -0.91064 2.24840 -3.02329 0.13574 0.02523 -3.12886 -3.11718 0.01191 0.00443 3.10859 2.21792 -0.96111 -2.07254 1.03161 -0.01031 -3.13957 3.13271 0.00346 -0.00909 -3.14033 3.08270 -0.04855 0.01713 -3.13843 -3.11784 0.00979 -0.01625 3.13925 3.11488 -0.01280 1.06478 -3.09680 -0.97095 -2.08230 0.03930 2.16515 -0.00012 -0.00006 0.00017 -0.00001 -0.00011 0.00009 -0.00007 -0.00004 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00001 0.00004 0.00001 0.00002 -0.00015 -0.00001 0.00003 -0.00003 0.00004 0.00001 0.00007 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00006 0.00005 0.00003 -0.00001 0.00011 -0.00003 -0.00008 0.00006 -0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00003 0.00004 0.00007 0.00001 -0.00004 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00009 0.00003 -0.00013 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00003 0.00004 0.00011 -0.00014 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0.00018 0.00006 -0.00012 0.00006 0.00001 0.00016 0.00006 0.00000 0.00001 0.00005 0.00003 0.00005 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00012 0.00016 0.00003 -0.00013 -0.00017 0.00023 -0.00006 0.00053 -0.00041 -0.00013 0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00017 -0.00018 0.00002 0.00003 0.00003 -0.00006 0.00003 0.00009 0.00003 -0.00014 -0.00018 0.00018 0.00001 0.00004 -0.00005 -0.00003 0.00000 0.00005 0.00021 0.00012 -0.00037 -0.00002 0.00003 -0.00001 -0.00004 -0.00003 0.00006 0.00000 0.00003 -0.00003 0.00004 -0.00006 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00004 -0.00012 0.00014 0.00025 0.00032 -0.00057 0.00016 -0.00041 0.00008 -0.00022 0.00058 -0.00012 0.00047 -0.00011 -0.00024 -0.00038 -0.00014 -0.00027 0.00050 0.00094 0.00039 0.00084 -0.00334 -0.00309 -0.00351 -0.00282 -0.00256 -0.00298 0.00099 0.00038 0.00044 -0.00017 0.00036 0.00069 0.00054 0.00088 -0.00049 -0.00026 -0.00064 -0.00041 0.00044 0.00057 0.00064 0.00077 -0.00009 0.00006 -0.00037 -0.00021 -0.00006 0.00032 0.00030 0.00068 0.00038 0.00042 0.00013 0.00018 -0.00012 0.00010 0.00015 0.00037 -0.00015 -0.00019 -0.00031 -0.00036 -0.00001 0.00003 0.00017 0.00021 -0.00049 -0.00070 -0.00063 -0.00084 0.00027 0.00013 0.00039 0.00017 0.00004 0.00030 0.00045 0.00031 0.00058 -0.00003 -0.00045 -0.00007 -0.00049 -0.00009 -0.00051 0.00028 0.00042 0.00006 0.00019 0.00422 0.00363 0.00433 0.00374 0.00438 0.00379 0.00009 -0.00004 0.00031 0.00018 -0.00017 -0.00011 -0.00053 -0.00046 0.00014 0.00011 0.00011 0.00007 -0.00005 -0.00002 -0.00012 -0.00008 0.00200 0.00155 0.00117 0.00260 0.00215 0.00178 -0.00012 -0.00003 0.00041 -0.00002 -0.00011 0.00019 -0.00017 -0.00009 -0.00001 0.00018 -0.00005 0.00007 0.00002 0.00000 0.00006 0.00001 0.00008 0.00012 0.00004 0.00013 0.00003 0.00001 -0.00047 0.00018 0.00006 -0.00013 0.00007 0.00001 0.00018 0.00004 0.00000 0.00001 0.00005 0.00003 0.00006 0.00001 0.00001 0.00004 0.00002 0.00002 -0.00005 -0.00005 0.00014 0.00000 -0.00011 -0.00021 0.00027 -0.00006 0.00049 -0.00040 -0.00010 0.00003 -0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00018 -0.00020 0.00002 0.00004 0.00003 -0.00007 0.00004 0.00009 0.00004 -0.00014 -0.00019 0.00017 0.00001 0.00005 -0.00006 -0.00003 -0.00002 0.00006 0.00022 0.00012 -0.00037 -0.00002 0.00003 -0.00001 -0.00004 -0.00002 0.00005 0.00000 0.00003 -0.00004 0.00004 -0.00005 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00012 0.00012 0.00024 0.00022 -0.00046 0.00019 -0.00027 0.00000 -0.00030 0.00042 -0.00001 0.00049 -0.00008 -0.00024 -0.00044 -0.00017 -0.00038 0.00039 0.00075 0.00033 0.00068 -0.00299 -0.00274 -0.00317 -0.00255 -0.00230 -0.00272 0.00089 0.00011 0.00043 -0.00035 0.00029 0.00061 0.00046 0.00077 -0.00044 -0.00022 -0.00058 -0.00036 0.00033 0.00053 0.00051 0.00070 -0.00003 0.00010 -0.00029 -0.00016 -0.00010 0.00019 0.00024 0.00053 0.00032 0.00041 0.00009 0.00018 -0.00013 0.00009 0.00013 0.00035 -0.00014 -0.00023 -0.00028 -0.00037 -0.00002 0.00002 0.00013 0.00018 -0.00038 -0.00060 -0.00059 -0.00080 0.00026 0.00014 0.00040 0.00017 0.00004 0.00030 0.00044 0.00032 0.00058 0.00025 -0.00009 0.00020 -0.00014 0.00021 -0.00013 0.00026 0.00041 0.00004 0.00019 0.00431 0.00372 0.00442 0.00384 0.00447 0.00389 0.00010 -0.00005 0.00032 0.00017 -0.00015 -0.00010 -0.00042 -0.00037 0.00012 0.00011 0.00007 0.00006 -0.00003 -0.00002 -0.00008 -0.00007 0.00688 0.00646 0.00626 0.00766 0.00724 0.00705 2.38666 2.39760 2.64568 1.87806 2.35199 2.41567 2.68781 2.63340 1.93211 2.78091 2.60288 1.93368 2.83175 2.69930 2.68107 2.70659 2.66777 2.83837 2.64694 2.83363 2.64835 2.70320 2.95228 2.89177 2.08657 2.07889 2.67870 2.06795 2.89368 2.09652 2.66338 2.06273 2.68789 2.07116 2.68019 2.06951 2.06920 2.67145 2.07026 2.06934 2.87620 2.08624 2.08415 2.08555 1.92033 2.24752 2.02711 2.00844 2.14501 2.02970 2.10846 1.88815 2.32171 2.07317 1.88366 2.32566 2.07338 1.90676 2.14486 2.23153 1.90785 2.13731 2.23766 2.09137 2.12023 2.07097 2.22061 2.22508 1.83749 1.93308 1.87703 1.88754 1.89264 1.96344 1.90814 2.05460 2.09823 2.13035 1.98581 1.94076 1.91020 1.91669 1.84968 1.85387 2.11103 2.06743 2.10472 2.07385 2.16640 2.04175 2.06698 2.09252 2.12366 2.17771 2.11248 1.99286 2.11036 2.09794 2.07483 2.12373 2.07037 2.08904 2.09053 2.09950 2.09307 2.14846 1.96134 2.17272 2.12839 2.12799 2.02680 1.90244 1.98150 1.90452 1.90011 1.86960 1.90243 0.08777 -3.09123 -3.01366 0.16646 0.11071 -2.99235 0.09112 -3.06831 -3.03341 0.09035 0.96684 -3.14118 -1.09843 -2.16831 0.00685 2.04960 -0.03845 3.10785 3.09642 -0.04046 0.04037 -3.06624 -3.08191 0.09467 -0.03509 3.11488 3.09040 -0.04282 0.07331 -3.10573 -3.04736 0.05679 -0.02962 3.13848 3.08290 -0.03219 3.13611 0.04843 0.03251 -3.05517 -3.12921 0.01699 0.00348 -3.13351 0.00114 -3.13944 -3.13044 0.01217 -3.12843 0.00855 -0.01529 3.12169 0.00687 -3.14117 -3.10289 0.03225 3.07163 -0.07157 -0.03187 3.10811 0.85265 -1.33537 2.95236 2.91798 0.72996 -1.26550 -1.30632 2.78884 0.79339 1.14538 -1.97911 -0.91043 2.24826 -3.02308 0.13561 0.02549 -3.12845 -3.11715 0.01210 0.00874 3.11231 2.22234 -0.95728 -2.06807 1.03550 -0.01021 -3.13962 3.13303 0.00362 -0.00924 -3.14043 3.08227 -0.04892 0.01725 -3.13832 -3.11777 0.00984 -0.01629 3.13923 3.11480 -0.01287 1.07166 -3.09034 -0.96468 -2.07464 0.04654 2.17220 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000035 0.009747 0.002089 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.944099e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 14 14 15 15 16 16 17 17 18 18 19 19 21 22 22 23 25 26 26 26 13 20 24 42 24 25 12 20 31 16 25 38 9 10 12 11 18 13 15 13 19 17 16 20 27 28 21 30 24 29 21 32 22 33 23 34 35 23 36 37 26 39 40 41 1.263 1.2688 1.3998 0.9938 1.2447 1.2782 1.4224 1.3936 1.0224 1.4715 1.3774 1.0232 1.4985 1.4284 1.4187 1.4323 1.4117 1.5019 1.4007 1.4994 1.4014 1.4305 1.5625 1.5302 1.1041 1.1002 1.4175 1.0943 1.5312 1.1094 1.4094 1.0915 1.4223 1.096 1.4183 1.0951 1.095 1.4136 1.0955 1.095 1.522 1.104 1.1028 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 24 12 12 20 16 16 25 9 9 10 8 8 11 8 8 13 9 9 13 6 6 8 1 1 10 16 16 16 20 20 27 10 10 21 7 7 7 14 14 24 12 12 21 9 9 22 11 11 23 2 2 6 15 15 17 18 18 23 19 19 22 3 3 4 5 5 7 25 25 25 39 39 40 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 42 20 31 31 25 38 38 10 12 12 11 18 18 13 15 15 13 19 19 8 17 17 10 11 11 20 27 28 27 28 28 21 30 30 14 24 29 24 29 29 21 32 32 22 33 33 23 34 34 6 14 14 17 35 35 23 36 36 22 37 37 4 16 16 7 26 26 39 40 41 40 41 41 110.0336 128.7853 116.1297 115.0783 122.8716 116.3164 120.8111 108.1816 133.0249 118.7852 107.9263 133.2522 118.7943 109.2489 122.8921 127.8571 109.3101 122.4597 128.21 119.8159 121.4915 118.6564 127.2293 127.4859 105.2843 110.7551 107.5406 108.1453 108.4485 112.5075 109.3187 117.7192 120.2171 122.0637 113.7798 111.1982 109.4433 109.8056 105.9719 106.2397 120.9544 118.4532 120.5923 118.8253 124.127 116.9807 118.429 119.8908 121.6791 124.7716 121.0387 114.1814 120.915 120.2028 118.8784 121.6799 118.623 119.6944 119.7787 120.293 119.9234 123.099 112.3836 124.4809 121.934 121.9117 116.1535 108.9908 113.547 109.1206 108.8853 107.0962 109.0018 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 42 42 20 20 31 31 12 12 31 31 25 25 25 38 38 38 16 16 38 38 10 10 12 12 9 9 12 12 9 9 10 10 8 8 18 18 8 8 11 11 8 8 15 15 8 8 13 13 9 9 19 19 9 9 13 13 6 6 8 8 20 20 20 27 27 27 28 28 28 16 16 27 27 28 28 10 10 30 30 7 7 14 14 29 29 12 12 32 32 9 9 33 33 11 11 34 34 18 18 36 36 5 5 5 7 7 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 25 25 25 25 25 24 24 12 12 12 12 20 20 20 20 16 16 16 16 16 16 25 25 25 25 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 18 18 18 18 13 13 13 13 15 15 15 15 13 13 13 13 19 19 19 19 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 21 21 21 21 24 24 24 24 24 24 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 26 26 26 26 26 4 16 8 17 8 17 2 14 2 14 14 24 29 14 24 29 5 26 5 26 11 18 11 18 13 15 13 15 6 17 6 17 13 19 13 19 22 33 22 33 1 11 1 11 21 30 21 30 1 10 1 10 23 34 23 34 21 32 21 32 7 24 29 7 24 29 7 24 29 2 6 2 6 2 6 17 35 17 35 3 4 3 4 3 4 15 35 15 35 23 36 23 36 22 37 22 37 19 37 19 37 39 40 41 39 40 5.0009 -177.1098 -172.6563 9.5628 6.3534 -171.4275 5.1981 -175.8443 -173.8203 5.1374 55.5676 -179.8193 -62.7543 -124.0888 0.5243 117.5893 -2.2541 178.0607 177.3873 -2.2979 2.2965 -175.7171 -176.6066 5.3797 -1.9853 178.4822 177.0998 -2.4327 4.1811 -177.9754 -174.6299 3.2136 -1.6954 179.8154 176.6538 -1.8354 179.6919 2.7643 1.8486 -175.079 -179.3085 0.9498 0.1943 -179.5474 0.0723 -179.8816 -179.3687 0.6775 -179.2378 0.503 -0.8601 178.8807 0.3952 -179.9773 -177.7902 1.8374 176.0135 -4.0667 -1.7923 178.1275 48.8384 -76.5189 169.135 167.1782 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 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3.432306 4.826942 3.884951 5.783476 2.173830 5.371552 4.233493 3.449651 5.084077 1.091545 5.578993 7.146505 2.728587 2.178017 6.984960 7.667800 5.249149 5.530725 6.142290 4.558683 4.826967 6.108419 4.368551 3.712121 0.000000 5.819926 5.001552 6.495879 6.823789 2.282492 2.814571 4.116250 3.059267 2.220376 4.364802 3.470834 3.370676 4.609073 3.936941 5.540064 4.557964 4.793700 1.095994 3.957568 3.840827 5.695493 2.153777 3.439956 5.976774 3.102228 3.679244 4.880383 3.225324 4.852116 6.500877 1.904968 5.357510 0.000000 2.945980 8.836918 11.007978 11.566988 7.213442 6.613445 8.809137 4.531478 3.468829 4.272962 2.166329 5.935143 2.883929 8.657675 5.490348 9.444328 6.870755 3.959943 1.095128 7.998819 6.683387 3.453398 2.200485 10.713969 7.752459 7.570411 9.488333 8.061001 9.878426 5.680447 6.172460 7.920657 5.052292 0.000000 5.274544 4.665826 7.668848 8.187140 7.741428 4.648423 7.309411 3.930939 5.400253 3.412183 5.785440 3.453513 4.775100 6.626879 2.183981 7.484837 2.162404 6.578999 7.169860 5.111874 1.094969 7.828004 8.092055 7.688881 7.483451 7.762899 6.988537 7.063699 8.508463 2.549328 5.500936 2.493807 6.750130 7.646545 0.000000 6.315127 7.444267 8.643090 8.969816 3.895772 5.230072 6.099486 4.822044 3.426099 5.777025 3.883049 5.577641 5.366053 6.154328 7.140279 6.626137 6.989172 2.171664 3.441304 6.265116 7.651683 1.095523 2.175531 8.128158 4.842501 5.012076 7.031113 5.260294 6.644987 7.914050 4.301680 7.685617 2.444886 4.361547 8.743543 0.000000 5.283341 9.076190 10.694128 11.143130 6.198766 6.748550 8.217977 5.409107 3.940487 5.793551 3.420740 6.594668 4.780449 8.226467 7.175727 8.837679 7.849020 3.462727 2.185723 8.008850 8.091415 2.177597 1.095038 10.280619 6.972147 6.852194 9.089945 7.410973 9.000409 7.651263 5.990582 8.760808 4.325931 2.545800 9.157478 2.502626 0.000000 9.156034 3.623933 2.079119 3.774900 3.240028 4.060670 1.023224 5.846802 6.179330 7.018978 7.483682 4.981987 7.983989 3.299202 7.428747 2.132443 5.515470 5.788244 8.330309 3.421759 6.730278 6.845252 8.044406 2.530811 2.094770 2.618537 4.099982 3.834719 2.844068 8.440472 4.224596 5.217835 4.908381 9.341512 7.317890 6.886170 8.892808 0.000000 8.647580 6.207261 5.398753 6.750069 2.776199 5.275751 3.174013 6.075860 5.626869 7.206212 6.635429 5.976543 7.565640 5.250698 8.088157 4.476187 7.003353 4.795987 6.952874 5.478073 7.971832 5.210473 6.305869 5.577428 2.151539 1.104019 6.284979 5.037278 4.596324 9.004880 4.862356 7.215603 4.129336 7.893330 8.823884 4.964139 6.860435 3.377749 0.000000 8.442290 5.201125 4.272398 6.040862 3.369232 4.792866 2.579993 5.710556 5.704138 6.736547 6.765304 5.349660 7.374267 4.915398 7.346939 4.050999 6.077238 5.262018 7.389615 4.797984 7.022776 6.035922 7.061750 4.798181 2.207705 1.102810 5.922887 5.068173 4.543183 8.251659 4.737450 6.147361 4.621876 8.310274 7.731893 6.072440 7.794390 2.285784 1.795330 0.000000 6.971320 5.326990 5.449370 6.813466 2.745335 4.119842 3.203640 4.476536 4.152225 5.505668 5.123256 4.505343 5.901271 4.875154 6.368994 4.517222 5.510630 3.644140 5.632698 4.629674 6.344616 4.314830 5.277047 5.627915 2.152918 1.103624 5.975051 4.717873 4.980250 7.255281 3.831821 5.878402 3.195778 6.557481 7.222671 4.445494 6.014539 3.405240 1.775731 1.796313 0.000000 11.206274 3.908656 0.993836 2.423962 5.842638 5.687612 3.590392 7.791946 8.502651 8.829741 9.836224 6.561923 10.070587 4.324915 8.843733 3.303758 6.544889 8.319535 10.869096 4.469660 7.752068 9.522544 10.723581 1.974933 4.953231 5.637477 4.406552 5.297767 3.926165 9.809421 6.177062 5.769710 7.430298 11.869601 7.982366 9.615642 11.642248 3.025808 6.335233 5.128795 6.375521 0.000000 0.3546421 0.1269998 0.1023201 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= 282 282 282 282 282 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 15036 LenP2D= 47010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.25228618424 -1217.06608094053 0.186205243715 -1217.58070124998 -0.514620309456 -1217.68074250077 -0.100041250786 -1217.75897311083 -0.078230610066 -1217.76287331885 -0.003900208020 -1217.76398925620 -0.001115937349 -1217.76407629085 -0.000087034649 -1217.76408574448 -0.000009453632 -1217.76408895631 -0.000003211822 -1217.76405423885 0.000034717455 -1217.76405461743 -0.000000378580 -1217.76405462841 -0.000000010981 -1217.76405490940 -0.000000280985 -1217.76405493257 -0.000000023169 -1217.76405493387 -0.000000001303 -1217.76405493398 -0.000000000114 -1217.76405493391 0.000000000077 -1217.76405493396 -0.000000000052 -1217.76405493 19 1.213269090684e+03 -7.405881006611e+03 2.693905103700e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43984162e+00 -1.14495947e+00 9.90340122e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.081139595 0.022061174 0.024767133 0.027315767 0.067406730 0.017429903 -0.005179966 0.005226956 0.030979812 0.040648363 0.020856097 -0.051192440 -0.023925318 -0.028522450 -0.059430356 -0.004380212 -0.004999023 -0.001430161 -0.004574716 -0.000727391 -0.001225490 -0.013391306 0.002291682 0.003602054 -0.009988920 0.011440610 0.004523749 0.000084176 -0.018271317 -0.003772256 0.009347968 0.008765894 -0.000550645 0.015579872 -0.002705702 -0.004025515 0.077628488 -0.017322031 -0.022819955 -0.003434555 -0.008745516 -0.029365161 -0.002322568 0.016511216 0.003953106 0.008770691 -0.013779730 0.002876208 0.019457993 0.003333597 -0.004849682 0.011832586 -0.006378050 -0.006322997 -0.009985778 -0.007257172 0.001131197 -0.030010946 -0.066307856 -0.016235760 -0.013170448 0.010693615 0.005540902 0.013482132 -0.006774565 -0.004578599 -0.012725875 -0.006721782 0.001708453 -0.030872627 -0.023502008 0.029433102 0.038197518 0.031698080 0.047701784 -0.013126440 -0.009765766 0.013589012 -0.000514219 -0.000843262 0.008580466 0.002532138 0.007699975 0.007422470 -0.005767761 0.013054821 0.003854200 -0.003377840 0.000644122 0.000979604 0.007973961 0.015127557 0.001823060 -0.005160134 -0.003904264 0.000714646 -0.003052255 -0.007392104 0.000491197 -0.002957526 0.000753134 0.000855656 0.001546605 0.002593104 0.000053398 0.001040590 -0.002514395 -0.000677681 -0.001399513 -0.004403706 -0.000496358 0.000928905 -0.001712491 -0.000069245 0.001846455 0.001739774 -0.002502833 0.004633412 0.000479271 0.001311006 0.000488657 0.004266469 0.000539424 -0.002877759 -0.004093297 -0.004316407 0.081139595 0.019770366 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1217.78974012141 -1217.78994674182 -0.000206620401 -1217.78994556439 0.000001177429 -1217.78994764683 -0.000002082441 -1217.78996063527 -0.000012988440 -1217.78996047185 0.000000163421 -1217.78996101977 -0.000000547927 -1217.78996115710 -0.000000137328 -1217.78996119380 -0.000000036699 -1217.78996119459 -0.000000000786 -1217.78996119469 -0.000000000107 -1217.78996119477 -0.000000000071 -1217.78996119471 0.000000000056 -1217.78996119 13 1.212089539487e+03 -7.332858512388e+03 2.658072358049e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927854693. IVT= 277930 IEndB= 277930 NGot= 939524096 MDV= 24246136 LenX= 24246136 LenY= 24160431 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.840014 -18.790786 -18.761811 -18.755597 -18.753644 -14.059233 -14.052174 -10.066236 -10.026215 -10.023834 -9.992981 -9.991153 -9.973515 -9.938179 -9.936407 -9.931108 -9.924269 -9.923424 -9.921779 -9.921286 -9.920927 -9.920528 -9.920027 -9.919382 -9.918415 -9.917813 -1.044546 -0.970058 -0.966461 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57.398162 57.390324 57.403086 57.401188 57.391468 57.396777 57.386361 57.382588 80.073770 80.071100 105.852277 105.842056 105.845436 105.842327 105.843726 1.212089539487D+03 PT19722.700S 2018-04-25T20:56:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.114698 -0.207615 -0.445408 -0.180593 -0.285823 -0.473032 -0.417010 0.023073 0.325712 0.236611 0.200326 0.345712 -0.312848 -0.609208 -0.473398 -0.120043 -0.332843 -0.334322 -0.441202 0.216922 -0.235233 -0.304796 -0.232238 0.158401 0.292305 -0.807746 0.273566 0.279384 0.287563 0.280059 0.317911 0.304861 0.259377 0.279611 0.237525 0.243696 0.239176 0.361763 0.263622 0.246757 0.254447 0.399676 0.00000 -14.05923 -14.05217 -10.06624 -10.02622 -10.02383 -9.99298 -9.99115 -9.97352 -9.93818 -9.93641 -9.93111 -9.92427 -9.92342 -9.92178 -9.92129 -9.92093 -9.92053 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5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13255 0.85912 0.97972 0.86159 1.08430 1.30779 0.96649 0.23299 0.39060 0.34280 1.13251 0.85918 0.97258 0.86143 1.26695 1.05713 1.05514 0.41468 0.25949 0.36951 1.13233 0.85944 0.94980 0.88418 1.19027 1.17450 1.09142 0.43097 0.41552 0.31989 1.13255 0.85912 0.97979 0.85249 1.10188 1.09820 1.17263 0.32154 0.34836 0.34202 1.13248 0.85925 0.96368 0.87979 1.14671 1.12539 1.11639 0.40622 0.39777 0.29315 1.15915 0.83107 0.82438 0.75168 0.97630 1.02136 1.12233 0.10215 0.23692 0.42769 1.15916 0.83112 0.82558 0.71932 1.05993 1.08164 0.97318 0.26359 0.31105 0.18378 1.17428 0.81369 0.74397 0.51007 0.91807 0.89600 0.80527 -0.05051 -0.06482 0.21626 1.17436 0.81372 0.75153 0.46159 0.91809 0.90601 0.77459 -0.19828 -0.13296 0.21216 1.17432 0.81373 0.75037 0.47098 0.89505 0.92660 0.79719 -0.20909 -0.07443 0.20299 1.17432 0.81374 0.74963 0.47249 0.91111 0.91323 0.79461 -0.23886 -0.00636 0.21564 1.17436 0.81391 0.76035 0.34118 0.85039 0.91368 0.81472 -0.08659 -0.10209 0.16803 1.17459 0.81363 0.78848 0.35125 0.87194 0.91477 0.69332 0.12202 0.41056 0.18317 1.17424 0.81412 0.72312 0.69651 0.89076 0.91051 0.88750 0.16402 0.17196 0.16520 1.17437 0.81400 0.75274 0.58155 0.94097 0.92006 0.75429 0.19538 0.11023 0.21321 1.17434 0.81411 0.73651 0.58082 0.86355 0.91099 0.82944 0.05413 0.13159 0.02852 1.17437 0.81401 0.75481 0.55920 0.96603 0.88924 0.76061 0.13454 0.07859 0.21562 1.17435 0.81395 0.74926 0.58057 0.95492 0.90441 0.76376 0.19937 -0.01265 0.24661 1.17439 0.81397 0.75422 0.58670 0.95725 0.91217 0.73945 0.19833 0.07926 0.21090 1.17455 0.81405 0.78872 0.27181 0.85149 0.85643 0.76734 0.08022 0.04721 0.12895 1.17441 0.81409 0.75439 0.54432 0.90540 0.93602 0.76399 -0.05190 0.15175 0.23334 1.17444 0.81407 0.75795 0.54228 0.91940 0.93119 0.74140 0.01977 0.13777 0.23302 1.17441 0.81414 0.75498 0.53563 0.91440 0.92836 0.76130 0.00901 0.10547 0.23527 1.17467 0.81389 0.80925 0.23822 0.83466 0.80104 0.78625 0.14730 0.14816 0.06521 1.17459 0.81420 0.79749 0.23458 0.79060 0.77093 0.90488 0.09173 0.11943 0.01733 1.17418 0.81432 0.72594 0.71866 0.93674 0.93647 0.86851 0.22884 0.22489 0.14269 0.50369 0.21775 0.50950 0.21468 0.50604 0.19490 0.51198 0.20590 0.49157 0.17413 0.50507 0.19062 0.51212 0.21525 0.51223 0.20611 0.51473 0.24838 0.51475 0.24521 0.51492 0.24746 0.48132 0.15248 0.50287 0.24107 0.50986 0.26792 0.50298 0.23427 0.46640 0.13268 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.157959 -0.248602 -0.448325 -0.208577 -0.320829 -0.453027 -0.408360 0.037714 0.319187 0.252286 0.200454 0.352072 -0.323720 -0.597941 -0.456796 -0.123993 -0.347033 -0.374539 -0.426638 0.219245 -0.225813 -0.271298 -0.232976 0.181353 0.284244 -0.771257 0.278557 0.275823 0.299052 0.282121 0.334298 0.304309 0.272630 0.281659 0.236893 0.240035 0.237621 0.366203 0.256052 0.222219 0.262745 0.400913 0.00000 1.56730811e+00 -1.09381501e+00 9.04578352e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9837 -2.7802 2.2992 5.3745 -163.1333 -142.5804 -145.4060 2.7432 16.9800 1.8278 -12.7600 7.7928 4.9672 2.7432 16.9800 1.8278 148.9581 16.7839 -0.9166 -48.6901 -67.2740 62.4324 27.0734 -5.1897 17.3090 11.1517 -9871.8494 -2978.9821 -752.7378 235.3084 620.5984 -69.9898 59.4791 9.8712 -29.5040 -1945.7403 -1669.0652 -672.4566 146.5730 55.2761 -54.3902 0 -1217.7899612 5.7E-9 4.874E-5 -9.4867825,5.793758,3.6930245,2.0394841,12.624206,1.3588969 C01 [X(C19H16N2O5)] 1.5673081 -1.093815 0.9045784 @ 0.000113518 -0.000032545 -0.000031995 -0.000000167 -0.000053562 -0.000037098 0.000045620 0.000017852 0.000170949 -0.000056276 -0.000025813 0.000096634 -0.000023361 -0.000006357 -0.000088906 -0.000045592 0.000022175 0.000013310 -0.000031304 -0.000102754 0.000002924 -0.000019470 -0.000008067 -0.000010316 -0.000005003 0.000012383 0.000009871 0.000033696 -0.000001929 0.000002657 0.000024170 -0.000014494 -0.000005166 0.000048860 -0.000033480 -0.000049756 -0.000159539 0.000046136 0.000038243 0.000076374 -0.000129203 0.000062819 -0.000026159 -0.000008401 0.000002138 -0.000130187 0.000083738 -0.000073439 0.000005015 0.000021509 0.000008442 0.000020723 -0.000013658 -0.000012796 -0.000005303 0.000014243 -0.000002055 -0.000025846 0.000048277 0.000053543 0.000017216 0.000004750 -0.000008743 0.000002011 -0.000003237 -0.000009020 0.000001028 -0.000011698 -0.000006706 0.000090152 0.000040166 -0.000258392 -0.000065260 0.000006277 0.000007185 0.000007814 -0.000100270 0.000005031 0.000009155 0.000024748 -0.000020121 -0.000009594 0.000036482 0.000032485 0.000034431 0.000011391 0.000010455 -0.000003620 0.000002482 0.000006213 0.000030154 0.000002727 0.000013934 0.000001580 -0.000004954 0.000025498 0.000019661 0.000007939 0.000016994 -0.000005578 -0.000002486 -0.000002879 0.000000799 0.000002194 0.000003169 0.000000246 -0.000006124 -0.000006704 -0.000001829 -0.000004974 -0.000003191 0.000020199 0.000009706 0.000019129 0.000029617 0.000058608 -0.000015636 0.000013564 0.000047472 0.000030952 -0.000020126 0.000041220 0.000011584 -0.000011391 0.000001531 -0.000001242 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,15,17,14,25,9,11,10,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s6s8;s1s10s11;;s10;s7s14;s12;s9;s11;s2s6s14;s15s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s14;s16;s15;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000281559 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.21369999999973 0 1 AuxInfo=1/0/N:26,22,23,21,18,19,15,17,14,25,9,11,10,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s6s8;s1s10s11;;s10;s7s14;s12;s9;s11;s2s6s14;s15s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s14;s16;s15;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28125.inp" -scrdir="/scratch/" chk=000281559-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281559 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000285 0.000056 0.055360 0.020494 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.706118e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2244.9066103615 292 688 292 92 92 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,15,17,14,25,9,11,10,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s6s8;s1s10s11;;s10;s7s14;s12;s9;s11;s2s6s14;s15s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s14;s16;s15;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.846577 0.000000 10.500232 3.469345 0.000000 11.128143 3.571356 2.326291 0.000000 7.866899 4.617319 4.860325 5.296767 0.000000 6.063876 2.359795 4.943679 5.113795 3.317552 0.000000 8.812484 3.470852 2.597486 3.661956 2.322423 3.493610 0.000000 3.610148 4.404502 7.055938 7.534403 4.723656 2.458226 5.411579 0.000000 3.613508 5.410328 7.662384 8.126823 4.324718 3.152617 5.608282 1.498489 0.000000 2.479205 5.375856 8.163807 8.724344 6.110463 3.752897 6.694537 1.428405 2.370988 0.000000 2.479626 6.684237 9.010668 9.539205 5.635608 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4.423949 2.477750 6.769703 7.303674 7.982557 8.710906 5.583603 9.133399 2.531268 8.220898 1.531175 5.891450 6.948745 9.663719 3.169360 7.251576 8.112196 9.390796 0.000000 8.107309 4.251803 3.961293 4.910253 1.278220 3.443493 1.377410 4.918016 4.779017 6.229417 6.077914 4.451168 6.897274 3.103206 7.004995 2.502551 5.468292 4.047237 6.702934 3.423608 6.650051 4.924635 6.200040 3.790455 0.000000 7.983765 5.204600 4.696918 6.118974 2.450982 4.355605 2.462124 5.226176 4.993929 6.355412 6.085383 5.006399 6.872455 4.532283 7.142595 3.856714 5.957009 4.360074 6.607658 4.546720 6.940085 5.050763 6.148082 4.913713 1.522047 0.000000 9.201571 2.702276 3.858557 2.595062 3.987867 3.222939 3.446678 5.640340 6.111302 6.900038 7.507074 4.516609 7.981305 1.104133 7.259642 2.168071 5.029878 5.778749 8.443556 2.151695 6.417231 6.950178 8.190248 2.598288 4.152425 5.595710 0.000000 8.207030 3.346324 4.489958 3.932447 2.416532 2.539697 2.900678 4.722286 4.807769 6.113878 6.216661 3.946055 6.951727 1.100171 6.793944 2.173155 4.923717 4.202228 6.983970 2.200141 6.265708 5.262391 6.565350 3.445332 2.989303 4.457685 1.798113 0.000000 10.085790 4.112616 3.126375 2.747277 2.914117 4.298024 2.117294 6.560188 6.660428 7.938606 8.079281 5.671835 8.827029 2.150882 8.519097 1.109411 6.445197 5.932440 8.787849 3.462783 7.833439 6.860955 8.239363 2.127297 2.832742 4.223271 2.532609 2.356134 0.000000 2.937154 6.372441 9.306414 9.925474 8.085867 5.387327 8.292132 3.469642 4.533806 2.168461 4.270845 3.967436 2.883201 7.773009 1.094307 8.692739 3.460656 5.930053 5.491718 6.367775 2.203093 6.860086 6.690628 9.270990 8.035866 8.080007 8.329113 7.880480 9.609779 0.000000 6.087054 3.219952 5.345202 5.433717 2.636999 1.022435 3.476060 2.599721 2.768615 4.012467 4.187706 2.085580 4.828844 2.500401 4.824258 3.526242 3.377709 2.554191 5.126880 2.048246 4.549098 3.894703 4.999966 4.718517 3.101881 4.086002 3.360900 2.139645 4.105065 5.895923 0.000000 6.316429 2.182374 5.398465 5.723896 5.811539 2.706511 5.127147 3.432306 4.826942 3.884950 5.783476 2.173829 5.371552 4.233493 3.449650 5.084077 1.091545 5.578992 7.146505 2.728587 2.178017 6.984960 7.667800 5.249149 5.530725 6.142290 4.558684 4.826967 6.108419 4.368551 3.712121 0.000000 5.819927 5.001552 6.495879 6.823789 2.282492 2.814572 4.116250 3.059267 2.220376 4.364803 3.470834 3.370677 4.609074 3.936941 5.540065 4.557964 4.793701 1.095995 3.957569 3.840827 5.695494 2.153777 3.439956 5.976773 3.102228 3.679244 4.880383 3.225324 4.852116 6.500877 1.904968 5.357510 0.000000 2.945980 8.836918 11.007978 11.566988 7.213441 6.613445 8.809137 4.531477 3.468829 4.272962 2.166330 5.935142 2.883929 8.657675 5.490348 9.444328 6.870754 3.959943 1.095128 7.998819 6.683387 3.453397 2.200485 10.713969 7.752459 7.570411 9.488333 8.061001 9.878426 5.680447 6.172460 7.920656 5.052293 0.000000 5.274544 4.665826 7.668848 8.187140 7.741428 4.648422 7.309411 3.930938 5.400253 3.412182 5.785439 3.453512 4.775100 6.626879 2.183980 7.484837 2.162403 6.578998 7.169860 5.111875 1.094968 7.828004 8.092055 7.688882 7.483451 7.762899 6.988537 7.063699 8.508463 2.549328 5.500936 2.493807 6.750131 7.646545 0.000000 6.315127 7.444268 8.643091 8.969817 3.895773 5.230073 6.099486 4.822045 3.426099 5.777025 3.883050 5.577642 5.366054 6.154329 7.140280 6.626137 6.989173 2.171665 3.441305 6.265116 7.651683 1.095523 2.175531 8.128158 4.842502 5.012077 7.031114 5.260294 6.644988 7.914051 4.301680 7.685617 2.444886 4.361546 8.743543 0.000000 5.283342 9.076190 10.694128 11.143130 6.198766 6.748550 8.217976 5.409107 3.940486 5.793551 3.420740 6.594668 4.780449 8.226467 7.175727 8.837679 7.849020 3.462727 2.185723 8.008849 8.091415 2.177597 1.095038 10.280619 6.972147 6.852194 9.089945 7.410972 9.000409 7.651263 5.990582 8.760807 4.325931 2.545800 9.157477 2.502625 0.000000 9.156035 3.623934 2.079119 3.774901 3.240027 4.060671 1.023224 5.846803 6.179330 7.018979 7.483682 4.981988 7.983990 3.299201 7.428748 2.132442 5.515471 5.788245 8.330310 3.421759 6.730278 6.845252 8.044406 2.530811 2.094770 2.618538 4.099981 3.834719 2.844067 8.440473 4.224596 5.217835 4.908381 9.341512 7.317890 6.886170 8.892808 0.000000 8.647580 6.207261 5.398752 6.750068 2.776199 5.275752 3.174013 6.075860 5.626868 7.206211 6.635429 5.976543 7.565640 5.250697 8.088157 4.476186 7.003353 4.795987 6.952874 5.478073 7.971831 5.210474 6.305870 5.577427 2.151538 1.104018 6.284978 5.037277 4.596323 9.004880 4.862356 7.215603 4.129335 7.893330 8.823883 4.964140 6.860436 3.377748 0.000000 8.442290 5.201126 4.272398 6.040862 3.369232 4.792866 2.579993 5.710556 5.704138 6.736547 6.765304 5.349660 7.374267 4.915398 7.346939 4.050999 6.077238 5.262018 7.389615 4.797984 7.022776 6.035922 7.061751 4.798181 2.207705 1.102810 5.922887 5.068173 4.543183 8.251660 4.737450 6.147360 4.621876 8.310274 7.731893 6.072441 7.794391 2.285784 1.795330 0.000000 6.971321 5.326990 5.449370 6.813466 2.745335 4.119842 3.203640 4.476536 4.152225 5.505668 5.123255 4.505342 5.901272 4.875153 6.368995 4.517221 5.510630 3.644140 5.632698 4.629673 6.344616 4.314830 5.277048 5.627914 2.152917 1.103623 5.975050 4.717872 4.980249 7.255281 3.831821 5.878401 3.195778 6.557481 7.222671 4.445494 6.014539 3.405240 1.775730 1.796313 0.000000 11.206275 3.908656 0.993836 2.423962 5.842638 5.687613 3.590393 7.791947 8.502651 8.829741 9.836224 6.561923 10.070587 4.324915 8.843733 3.303758 6.544889 8.319536 10.869096 4.469660 7.752068 9.522545 10.723581 1.974933 4.953231 5.637478 4.406551 5.297767 3.926165 9.809422 6.177062 5.769710 7.430298 11.869601 7.982367 9.615643 11.642248 3.025808 6.335233 5.128795 6.375521 0.000000 C19H16N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.21369999999973 AuxInfo=1/0/N:26,22,23,21,18,19,15,17,14,25,9,11,10,12,16,20,8,13,24,7,6,5,2,1,3,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1,26.1/rA:42O1O1OO1O1NNC3C3C3C3C3C3CC3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s6s8;s1s10s11;;s10;s7s14;s12;s9;s11;s2s6s14;s15s17;s18;s19s22;s3s4s16;s5s7;s25;s14;s14;s16;s15;s6;s17;s18;s19;s21;s22;s23;s7;s26;s26;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3546421 0.1269998 0.1023201 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= 17766 NPrTT= 92400 LenC2= 15036 LenP2D= 47010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 2.21D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 283 283 283 283 283 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1217.27019793277 -1216.91953960494 0.350658327838 -1217.59197128636 -0.672431681428 -1217.65256661596 -0.060595329591 -1217.77799237638 -0.125425760430 -1217.78695178769 -0.008959411301 -1217.78975745677 -0.002805669087 -1217.78992845159 -0.000170994813 -1217.78995305724 -0.000024605657 -1217.78995934304 -0.000006285797 -1217.78994342058 0.000015922457 -1217.78994302099 0.000000399591 -1217.78994384171 -0.000000820717 -1217.78994400238 -0.000000160677 -1217.78994404953 -0.000000047142 -1217.78994405145 -0.000000001927 -1217.78994405164 -0.000000000182 -1217.78994405169 -0.000000000052 -1217.78994405163 0.000000000057 -1217.78994405 19 1.212089690811e+03 -7.332858702260e+03 2.658072457036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855173. IVT= 278410 IEndB= 278410 NGot= 939524096 MDV= 24245656 LenX= 24245656 LenY= 24159951 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= 42778 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927589340. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 8.45D+02 1.33D+01. AX will form 126 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 3.64D+02 3.49D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.37D+00 8.85D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 126 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 8.31D-04 2.52D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 109 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.52D-07 2.62D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 20 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 2.02D-11 6.17D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 4.82D-15 8.62D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 636 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 324.334 32.234 278.415 -18.086 23.888 140.142 638.986 78.310 587.168 -51.717 81.951 259.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5510S 2018-04-25T21:22:38.000+02:00 -18.84001 -18.79078 -18.76181 -18.75560 -18.75365 -14.05923 -14.05216 -10.06623 -10.02621 -10.02383 -9.99297 -9.99115 -9.97351 -9.93818 -9.93641 -9.93111 -9.92427 -9.92342 -9.92178 -9.92128 -9.92093 -9.92053 -9.92002 -9.91938 -9.91842 -9.91781 -1.04454 -0.97006 -0.96646 -0.96451 -0.95194 -0.88126 -0.87324 -0.81882 -0.78379 -0.75068 -0.73727 -0.70843 -0.69471 -0.68238 -0.66824 -0.65547 -0.61825 -0.59826 -0.58075 -0.56835 -0.55592 -0.54608 -0.53890 -0.51223 -0.50592 -0.48128 -0.47461 -0.46557 -0.45079 -0.44359 -0.43827 -0.43152 -0.43091 -0.41875 -0.41229 -0.40777 -0.40069 -0.39725 -0.39371 -0.39201 -0.38983 -0.38000 -0.37381 -0.36734 -0.36563 -0.36481 -0.35891 -0.35202 -0.33813 -0.33495 -0.33231 -0.33058 -0.32496 -0.32350 -0.31036 -0.30190 -0.28239 -0.26988 -0.26061 -0.24572 -0.24291 -0.22639 -0.22344 -0.22104 -0.20843 -0.20643 -0.12195 -0.08416 -0.07229 -0.05260 -0.04822 -0.02843 -0.01450 0.00993 0.01417 0.04479 0.05802 0.08453 0.08851 0.09664 0.10009 0.10195 0.10533 0.10946 0.11518 0.12108 0.12573 0.12625 0.12866 0.13977 0.14355 0.14450 0.15088 0.15442 0.16337 0.16874 0.17309 0.17834 0.18074 0.18627 0.18895 0.19220 0.19803 0.20948 0.21310 0.22421 0.22814 0.24078 0.24364 0.24982 0.25622 0.25799 0.26266 0.26567 0.26940 0.27929 0.28346 0.28608 0.29259 0.29917 0.30328 0.30717 0.31710 0.31885 0.32736 0.33291 0.33732 0.34146 0.34804 0.35293 0.35348 0.35587 0.36340 0.36529 0.36866 0.37031 0.37205 0.37560 0.38491 0.38653 0.38917 0.40491 0.40619 0.41369 0.41532 0.42242 0.43093 0.43289 0.43695 0.45012 0.45238 0.45369 0.45729 0.46371 0.47394 0.48221 0.48865 0.49752 0.50968 0.51129 0.52402 0.54448 0.54495 0.55523 0.57076 0.57647 0.58238 0.58858 0.59274 0.59990 0.61574 0.61777 0.62281 0.63286 0.64147 0.64948 0.65317 0.66618 0.67537 0.70473 0.72681 0.73688 0.74689 0.77173 0.77840 0.78563 0.78865 0.80024 0.80666 0.81646 0.82146 0.82840 0.83809 0.84213 0.85447 0.87164 0.89097 0.91058 0.92756 0.93488 0.93802 0.94199 0.94318 0.95299 0.97079 0.98893 0.99868 1.00766 1.01626 1.02952 1.04564 1.06042 1.06291 1.09700 1.11037 1.12333 1.13707 1.13998 1.17050 1.17168 1.17796 1.19761 1.19852 1.22060 1.22594 1.24196 1.25375 1.26732 1.33654 1.35123 1.40401 1.41974 1.45413 1.48676 1.50640 1.60643 1.68259 1.70450 1.70509 1.73534 22.24446 22.34672 22.40231 22.44514 22.45242 22.51559 22.56522 22.57096 22.58833 22.59618 22.60340 22.62330 22.62534 22.67920 22.69042 22.70488 22.73987 22.78854 22.79723 31.47075 31.49821 41.43425 41.51372 41.54158 41.55085 41.56110 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.157976 -0.248626 -0.448339 -0.208577 -0.320800 -0.453071 -0.408448 0.037613 0.319012 0.252348 0.200431 0.352216 -0.323612 -0.598079 -0.456809 -0.123821 -0.347059 -0.374475 -0.426589 0.219338 -0.225852 -0.271291 -0.232960 0.181320 0.284264 -0.771203 0.278559 0.275838 0.299027 0.282113 0.334307 0.304295 0.272619 0.281658 0.236900 0.240030 0.237618 0.366195 0.256034 0.222213 0.262728 0.400913 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O N N C C C C C C C C C C C C C C C C C C C -0.157976 -0.248626 -0.047426 -0.208577 -0.320800 -0.118764 -0.042253 0.037613 0.319012 0.252348 0.200431 0.352216 -0.323612 -0.043682 -0.174696 0.175205 -0.042764 -0.101856 -0.144931 0.219338 0.011048 -0.031261 0.004658 0.181320 0.284264 -0.030227 0.00000 1.53016865e+00 -1.15225486e+00 8.95612721e-01 3.24333882e+02 3.22344860e+01 2.78415165e+02 -1.80857883e+01 2.38883619e+01 1.40142027e+02 -4.8420 -0.0002 0.0006 0.0009 3.5014 3.5774 19.0787 26.1149 42.3992 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0160 26.1048 42.3875 55.0691 63.4971 68.7027 83.0295 91.0301 98.2436 105.1871 126.4532 151.6283 155.1602 170.8694 197.2921 232.0659 244.7128 271.4962 279.2285 293.3363 314.3049 349.8001 358.4936 408.5123 412.6298 418.8539 444.8441 500.5447 513.3199 516.6143 536.1774 551.5026 559.5938 562.8305 583.3070 599.0011 620.7714 630.8768 645.4576 661.3422 673.9822 679.4090 706.5618 715.2525 753.0302 763.4441 777.9412 786.8947 802.4555 838.6976 850.0536 858.1815 892.4437 905.7702 930.9948 947.4649 954.4999 965.8389 972.4080 990.2446 998.7424 1000.2689 1000.9687 1013.2377 1037.8368 1045.4050 1071.4345 1080.4725 1089.4595 1138.3090 1166.9695 1172.8945 1180.1050 1190.4347 1212.8131 1223.2535 1231.5464 1246.6118 1254.7611 1294.3889 1307.1063 1309.4542 1330.5200 1347.7667 1366.3689 1392.6834 1403.5149 1419.5958 1449.8746 1450.6639 1457.5824 1464.4369 1466.8819 1476.1107 1492.1924 1512.7658 1588.4079 1589.1998 1596.2615 1606.5870 1614.8672 1625.2287 1633.8698 1680.5285 2986.7456 2999.7694 3036.2364 3096.2923 3107.0528 3110.3225 3120.9801 3138.1815 3145.3010 3150.8536 3165.5775 3167.5849 3191.4095 3532.7790 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