Gaussian 09 GINC-KIMIK2071 CBGUSER 000257125 EM64L-G09RevD.01 23-Feb-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 222.1359999999999 0 1 AuxInfo=1/0/N:15,16,9,8,10,14,11,12,13,17,7,6,4,5,3,1,2/E:(1,2)/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s4s7;s2s5s7;s3s10;s11;s11;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28069.inp" -scrdir="/scratch/" chk=000257125.chk nprocshared=4 mem=3GB #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 000257125 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 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 12 13 14 34 12 17 33 13 17 17 35 36 8 10 12 13 9 18 19 11 20 21 14 22 23 15 16 24 25 26 27 28 29 30 31 32 1.2089 1.2058 1.4318 0.9766 1.4346 1.4247 1.0254 1.4159 1.3228 1.3974 1.0195 1.0086 1.5459 1.543 1.5309 1.559 1.5327 1.1127 1.1091 1.5462 1.1071 1.108 1.5345 1.1114 1.1112 1.5328 1.5345 1.1188 1.1027 1.1122 1.0957 1.0964 1.095 1.0956 1.0958 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 12 12 17 13 17 17 35 8 8 8 10 10 12 7 7 7 9 9 18 8 8 8 11 11 20 7 7 7 14 14 22 9 9 9 15 15 16 1 1 4 2 2 5 3 3 3 10 10 25 11 11 11 27 27 28 11 11 11 30 30 31 4 4 5 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 34 17 33 33 17 35 36 36 10 12 13 12 13 13 9 18 19 18 19 19 11 20 21 20 21 21 14 22 23 22 23 23 15 16 24 16 24 24 4 7 7 5 7 7 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 6 6 110.9139 121.3594 117.1762 121.3032 122.9351 116.2257 119.7848 114.5891 112.2035 107.2888 107.5441 105.4889 108.9115 115.5003 113.1174 108.5367 109.3007 109.432 110.0072 106.2028 111.5906 110.1215 110.5922 109.1423 109.2138 106.0151 114.2507 109.22 109.9664 109.4021 108.2299 105.395 111.2065 109.8591 108.5692 110.4121 108.5175 108.1959 116.4258 125.6139 117.9562 120.177 121.0615 118.7613 109.1512 109.747 103.0199 112.6092 112.4211 109.4507 111.6986 111.7167 111.3772 106.9686 107.5227 107.3005 111.7289 111.1141 111.6792 107.1116 107.6479 107.3185 123.4075 116.7736 119.7575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 34 17 17 33 33 12 12 33 33 17 17 13 13 35 35 36 36 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 16 16 16 24 24 24 9 9 9 15 15 15 24 24 24 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 12 12 12 12 17 17 17 17 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 10 25 26 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 9 18 19 9 18 19 9 18 19 14 22 23 14 22 23 14 22 23 1 4 1 4 1 4 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 15 16 24 15 16 24 15 16 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 67.9524 -55.9003 -172.3969 -179.623 1.069 -4.1803 176.5118 -2.941 174.1964 -178.1957 -1.0583 177.8037 -2.3519 3.6092 -173.4468 174.3523 -8.4002 29.625 -153.1275 175.0269 -63.3271 52.0934 59.6145 -178.7395 -63.3189 -65.2253 56.4206 171.8412 57.4817 -65.3998 179.4001 173.9816 51.1001 -64.0999 -61.4651 175.6534 60.4533 60.8717 -119.8907 -58.9266 120.311 -179.2448 -0.0071 -59.8613 120.2957 61.9592 -117.8838 -179.6051 0.5519 175.2407 -63.3887 53.4533 54.0995 175.4701 -67.6879 -62.2183 59.1523 175.9943 -71.7454 165.7137 47.5766 166.3175 43.7766 -74.3605 50.835 -71.7059 170.157 175.5526 -62.3026 61.8945 -61.6647 60.4801 -175.3228 52.6864 174.8312 -60.9717 57.6427 -62.1318 177.891 179.8638 60.0893 -59.888 -61.7103 178.5153 58.538 60.0194 179.5854 -60.6194 -62.9904 56.5757 176.3708 178.3873 -62.0466 57.7485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 216 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 9060 LenP2D= 29583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.69D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00202 0.00254 0.00309 0.00313 0.00337 0.00359 0.00514 0.00706 0.00835 0.01284 0.01319 0.01749 0.01888 0.02033 0.03209 0.03507 0.03524 0.03530 0.03935 0.04590 0.04715 0.04737 0.04769 0.04860 0.04876 0.04889 0.05140 0.05400 0.05431 0.05521 0.05554 0.05700 0.06323 0.08335 0.08434 0.08456 0.09055 0.11609 0.12271 0.12319 0.12466 0.13793 0.14864 0.15660 0.15863 0.15970 0.15998 0.16002 0.16006 0.16013 0.16021 0.16136 0.16284 0.16900 0.16984 0.17271 0.21779 0.22497 0.22801 0.23151 0.23555 0.24141 0.24757 0.24998 0.25842 0.26646 0.27016 0.28169 0.28997 0.29150 0.29198 0.29311 0.29831 0.31674 0.31924 0.32429 0.32466 0.32508 0.32692 0.32761 0.33020 0.33179 0.33685 0.34077 0.34156 0.34180 0.34238 0.34265 0.34779 0.36372 0.40337 0.41379 0.43092 0.43496 0.44449 0.45745 0.47758 0.51832 0.58809 0.83221 1.01042 RFO step: Lambda=-6.64253882D-08. 1 2 0.00097235 0.00000054 0.00000103 0.00000096 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 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 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 2.37772 2.38146 2.78438 1.87267 2.67034 2.65976 1.93673 2.66097 2.50443 2.59659 1.92499 1.92190 2.93532 2.99611 2.90217 2.95441 2.92032 2.08350 2.09258 2.93443 2.09523 2.09485 2.91734 2.09644 2.09262 2.92573 2.92416 2.10079 2.09300 2.07882 2.08799 2.09193 2.09024 2.09248 2.09008 2.09062 1.90298 2.13763 2.02061 2.12353 2.08457 2.03193 2.15726 2.09179 1.93834 1.92148 1.93947 1.81470 1.87298 1.97277 1.99058 1.87464 1.88584 1.90559 1.91124 1.89355 1.98385 1.90855 1.90785 1.88683 1.89682 1.87696 2.01157 1.86499 1.92345 1.91092 1.87404 1.87478 1.95882 1.92105 1.88112 1.92680 1.88892 1.88480 2.08791 2.17621 2.01737 2.11368 2.09803 2.06865 1.91839 1.93389 1.82654 1.94541 1.94506 1.89109 1.95766 1.92879 1.93364 1.87962 1.87718 1.88422 1.93019 1.94120 1.94308 1.88025 1.88241 1.88427 2.17321 2.02983 2.07998 1.16770 -0.99024 -3.02497 -3.08701 0.11434 -0.00181 -3.08365 0.12575 -3.03541 -2.95618 0.16585 2.90376 -0.31845 -0.01554 -3.13705 -3.09937 0.02376 0.11382 -3.04623 3.07236 -1.09665 0.94293 1.07209 -3.09692 -1.05735 -1.12720 0.98697 3.02655 1.09939 -1.02805 -3.05978 -3.11784 1.03791 -0.99382 -1.02358 3.13217 1.10044 0.61972 -2.58505 -1.45780 1.62061 2.80005 -0.40472 -0.53058 2.69088 1.59168 -1.47005 -2.70111 0.52034 -3.07448 -0.96433 1.08623 1.11181 -3.06123 -1.01067 -0.95908 1.15106 -3.08156 -1.10160 3.02822 0.97663 3.05931 0.90594 -1.14565 1.02701 -1.12636 3.10524 3.09184 -1.04015 1.07504 -1.08883 1.06237 -3.10563 0.94138 3.09258 -1.07542 1.09188 -1.00577 -3.09342 -3.04116 1.14438 -0.94327 -0.98177 -3.07942 1.11612 1.09023 -3.10445 -1.00222 -1.08172 1.00678 3.10901 3.13954 -1.05514 1.04709 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00005 -0.00009 0.00003 0.00000 0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 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0.00013 0.00007 0.00000 -0.00001 -0.00011 -0.00009 -0.00010 0.00007 -0.00003 0.00008 -0.00004 0.00002 0.00009 -0.00012 0.00005 -0.00002 0.00001 0.00005 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00007 -0.00004 -0.00002 0.00006 0.00000 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00004 -0.00007 0.00002 -0.00047 -0.00054 -0.00049 -0.00057 -0.00094 0.00021 -0.00016 0.00050 0.00019 -0.00033 -0.00063 -0.00029 0.00025 -0.00012 0.00020 0.00034 0.00005 -0.00040 -0.00069 0.00026 0.00015 0.00011 0.00030 0.00020 0.00016 0.00036 0.00025 0.00021 0.00145 0.00133 0.00140 0.00127 0.00115 0.00122 0.00147 0.00134 0.00142 0.00076 0.00116 0.00080 0.00120 0.00059 0.00100 -0.00039 -0.00092 -0.00035 -0.00088 -0.00017 -0.00070 -0.00021 -0.00011 -0.00008 -0.00014 -0.00004 -0.00001 -0.00013 -0.00003 0.00000 0.00061 0.00053 0.00048 0.00048 0.00040 0.00036 0.00046 0.00038 0.00033 0.00021 0.00029 0.00020 0.00038 0.00046 0.00037 0.00021 0.00029 0.00020 -0.00092 -0.00087 -0.00087 -0.00084 -0.00079 -0.00079 -0.00080 -0.00075 -0.00075 -0.00031 -0.00030 -0.00032 -0.00029 -0.00028 -0.00029 -0.00030 -0.00029 -0.00030 2.37773 2.38146 2.78442 1.87271 2.67030 2.65970 1.93672 2.66105 2.50428 2.59662 1.92499 1.92193 2.93549 2.99600 2.90231 2.95439 2.92025 2.08349 2.09260 2.93443 2.09524 2.09485 2.91738 2.09645 2.09261 2.92574 2.92421 2.10076 2.09301 2.07880 2.08804 2.09196 2.09026 2.09251 2.09011 2.09064 1.90296 2.13768 2.02055 2.12357 2.08460 2.03195 2.15731 2.09177 1.93837 1.92129 1.93940 1.81475 1.87309 1.97288 1.99071 1.87459 1.88579 1.90547 1.91131 1.89356 1.98371 1.90867 1.90780 1.88690 1.89682 1.87695 2.01170 1.86505 1.92344 1.91091 1.87393 1.87470 1.95872 1.92112 1.88109 1.92687 1.88888 1.88482 2.08800 2.17609 2.01742 2.11366 2.09804 2.06869 1.91843 1.93392 1.82654 1.94543 1.94502 1.89102 1.95761 1.92876 1.93370 1.87962 1.87721 1.88420 1.93017 1.94120 1.94308 1.88027 1.88242 1.88426 2.17325 2.02976 2.08000 1.16723 -0.99079 -3.02545 -3.08758 0.11339 -0.00160 -3.08380 0.12624 -3.03521 -2.95651 0.16522 2.90347 -0.31820 -0.01565 -3.13685 -3.09903 0.02381 0.11342 -3.04692 3.07262 -1.09649 0.94304 1.07239 -3.09673 -1.05719 -1.12685 0.98722 3.02676 1.10084 -1.02672 -3.05838 -3.11657 1.03905 -0.99260 -1.02211 3.13352 1.10186 0.62048 -2.58389 -1.45700 1.62182 2.80064 -0.40372 -0.53097 2.68995 1.59133 -1.47093 -2.70128 0.51965 -3.07469 -0.96445 1.08615 1.11166 -3.06128 -1.01068 -0.95921 1.15103 -3.08156 -1.10098 3.02875 0.97712 3.05979 0.90634 -1.14529 1.02747 -1.12599 3.10557 3.09205 -1.03986 1.07523 -1.08845 1.06283 -3.10526 0.94159 3.09287 -1.07522 1.09096 -1.00664 -3.09428 -3.04200 1.14358 -0.94406 -0.98256 -3.08017 1.11538 1.08992 -3.10475 -1.00253 -1.08201 1.00651 3.10872 3.13924 -1.05543 1.04679 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.004476 0.000972 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.364242e-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 1 2 3 3 4 4 4 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 15 15 15 16 16 16 12 13 14 34 12 17 33 13 17 17 35 36 8 10 12 13 9 18 19 11 20 21 14 22 23 15 16 24 25 26 27 28 29 30 31 32 1.2582 1.2602 1.4734 0.991 1.4131 1.4075 1.0249 1.4081 1.3253 1.3741 1.0187 1.017 1.5533 1.5855 1.5358 1.5634 1.5454 1.1025 1.1073 1.5528 1.1087 1.1085 1.5438 1.1094 1.1074 1.5482 1.5474 1.1117 1.1076 1.1001 1.1049 1.107 1.1061 1.1073 1.106 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 14 12 12 17 13 17 17 35 8 8 8 10 10 12 7 7 7 9 9 18 8 8 8 11 11 20 7 7 7 14 14 22 9 9 9 15 15 16 1 1 4 2 2 5 3 3 3 10 10 25 11 11 11 27 27 28 11 11 11 30 30 31 4 4 5 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 34 17 33 33 17 35 36 36 10 12 13 12 13 13 9 18 19 18 19 19 11 20 21 20 21 21 14 22 23 22 23 23 15 16 24 16 24 24 4 7 7 5 7 7 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 5 6 6 109.0329 122.4771 115.7722 121.6693 119.437 116.4213 123.6017 119.8507 111.0588 110.0925 111.1237 103.9748 107.314 113.0317 114.0521 107.4091 108.0504 109.1821 109.5059 108.4925 113.6663 109.3517 109.3118 108.1072 108.6798 107.5421 115.2543 106.8558 110.2053 109.4876 107.3744 107.4173 112.232 110.0681 107.7803 110.3972 108.2273 107.991 119.6283 124.6874 115.5867 121.1049 120.2082 118.5248 109.9159 110.8036 104.6528 111.4636 111.4435 108.3514 112.1654 110.5114 110.7895 107.6942 107.5543 107.9577 110.5915 111.2226 111.3305 107.7305 107.854 107.9608 124.5158 116.3008 119.1741 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 34 17 17 33 33 12 12 33 33 17 17 13 13 35 35 36 36 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 10 10 13 13 8 8 10 10 12 12 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 9 9 9 16 16 16 24 24 24 9 9 9 15 15 15 24 24 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 12 12 12 12 17 17 17 17 13 13 17 17 17 17 17 17 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 10 25 26 1 7 1 7 5 6 5 6 2 7 4 6 4 5 4 5 9 18 19 9 18 19 9 18 19 14 22 23 14 22 23 14 22 23 1 4 1 4 1 4 2 5 2 5 2 5 11 20 21 11 20 21 11 20 21 15 16 24 15 16 24 15 16 24 3 25 26 3 25 26 3 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 66.9041 -56.7367 -173.3179 -176.8727 6.5511 -0.1037 -176.6799 7.2047 -173.9161 -169.3765 9.5028 166.3731 -18.2456 -0.8902 -179.7395 -177.5811 1.3613 6.5213 -174.5363 176.0334 -62.8333 54.0259 61.4261 -177.4406 -60.5814 -64.584 56.5493 173.4085 62.9903 -58.9029 -175.3123 -178.6391 59.4677 -56.9417 -58.6466 179.4602 63.0508 35.5072 -148.1125 -83.526 92.8543 160.4309 -23.1887 -30.3999 154.176 91.1964 -84.2277 -154.7624 29.8135 -176.1546 -55.2522 62.2365 63.7018 -175.3958 -57.9071 -54.9513 65.951 -176.5603 -63.1168 173.5042 55.957 175.2855 51.9064 -65.6408 58.8432 -64.5358 177.917 177.1493 -59.5962 61.595 -62.3852 60.8694 -177.9395 53.9372 177.1918 -61.6171 62.56 -57.6264 -177.2397 -174.2458 65.5679 -54.0454 -56.2512 -176.4375 63.9492 62.4658 -177.8716 -57.4227 -61.9782 57.6844 178.1333 179.8823 -60.4551 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1359999999999 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3.830503 5.601780 1.553306 0.000000 3.326694 3.303990 6.028165 4.093455 4.234039 5.858039 2.599535 1.545365 0.000000 3.165477 3.266697 2.470620 3.253035 3.282776 4.726784 1.585471 2.587725 3.990579 0.000000 4.440665 4.502666 6.946162 5.581745 5.750275 7.401579 3.988766 2.593446 1.552833 5.176561 0.000000 1.258235 3.714691 4.920635 1.413084 2.922449 3.682367 1.535763 2.531866 3.077788 2.459333 4.475695 0.000000 3.761021 1.260216 4.372289 2.815711 1.408123 3.620291 1.563407 2.570476 3.145689 2.536403 4.588816 2.584871 0.000000 4.615885 3.224629 1.473429 4.637281 3.968450 5.750532 2.643009 3.172542 4.632617 1.543789 5.607247 3.894756 3.057674 0.000000 5.618321 4.493278 6.872569 6.576293 6.257293 8.207533 4.589462 3.136010 2.574406 5.560936 1.548232 5.470038 4.958980 5.562307 0.000000 5.252176 5.464014 8.403634 6.254778 6.509574 7.936362 5.133174 3.939059 2.540622 6.486449 1.547401 5.351439 5.540896 7.027964 2.541934 0.000000 3.603962 3.501986 5.532889 1.407487 1.325288 1.374054 2.842792 4.230434 4.569632 3.530991 6.121485 2.472601 2.360829 4.603967 6.897348 6.783479 0.000000 3.965568 2.571602 4.191604 4.583198 4.137968 6.174944 2.157114 1.102541 2.173341 2.809120 2.863657 3.468497 2.743727 2.808489 2.815629 4.300773 4.812750 0.000000 2.681682 3.906766 4.556630 4.137698 4.678039 6.222476 2.169077 1.107343 2.181089 2.747594 2.801940 2.751869 3.512358 3.428124 3.453110 4.196156 4.875862 1.793402 0.000000 2.715828 3.953033 6.530432 3.604021 4.292718 5.506294 2.810010 2.180142 1.108749 4.259740 2.170440 2.686859 3.482723 5.202626 3.513001 2.688913 4.309083 3.086441 2.550246 0.000000 4.037103 2.723131 6.291001 4.215474 3.821187 5.581721 2.863776 2.179474 1.108546 4.335396 2.177801 3.494810 2.810589 4.831221 2.796019 2.801933 4.362809 2.488652 3.093580 1.788607 0.000000 2.877522 4.221236 2.739672 3.647501 4.238568 5.431995 2.182774 2.777841 4.203369 1.109389 5.208156 2.632494 3.486077 2.180992 5.695341 6.552575 4.264166 3.142303 2.476523 4.368592 4.793586 0.000000 3.474192 3.697946 2.638079 2.983906 3.050854 4.085688 2.225479 3.544722 4.808807 1.107364 6.115818 2.661089 2.796850 2.151866 6.573952 7.332471 3.098670 3.829082 3.748297 4.930059 5.047305 1.786743 0.000000 4.236729 5.205755 6.930728 5.794090 6.303914 7.831910 4.220878 2.785626 2.168280 5.210713 1.111689 4.550844 5.137668 5.718121 2.170157 2.166321 6.535194 3.173503 2.535149 2.512899 3.081543 5.004606 6.184581 0.000000 4.845734 3.363761 2.134690 5.238048 4.614685 6.557529 2.918171 2.861774 4.302938 2.204834 5.011694 4.277376 3.457275 1.107567 4.769010 6.500614 5.316182 2.228143 3.033969 5.030870 4.577066 2.546598 3.090734 5.083267 0.000000 5.194953 2.670403 2.049673 4.768495 3.531227 5.465541 2.929938 3.596893 4.875813 2.198894 5.933970 4.267078 2.741257 1.100062 5.784377 7.265999 4.407239 3.120953 4.125824 5.499317 4.821898 3.105892 2.513874 6.233782 1.789986 0.000000 5.540983 4.287934 6.008212 6.541690 6.156373 8.199934 4.298403 2.849456 2.876365 4.988803 2.215552 5.358499 4.775899 4.789221 1.104917 3.517953 6.849980 2.256713 3.058842 3.890706 3.206983 5.084538 6.051437 2.512095 3.886302 5.087838 0.000000 6.067361 4.071964 7.078323 6.652360 5.978927 8.010575 4.735233 3.485394 2.813171 5.796920 2.196260 5.713312 4.744052 5.704983 1.107004 2.839431 6.758975 3.049450 4.084414 3.797137 2.578972 6.128690 6.734600 3.096969 4.992101 5.714537 1.786007 0.000000 6.477999 5.577132 7.774628 7.592825 7.355527 9.273662 5.647156 4.151582 3.535161 6.568288 2.199126 6.455227 6.064503 6.529097 1.106107 2.750055 7.969819 3.844329 4.301461 4.348116 3.796336 6.610343 7.606366 2.542181 5.660565 6.792932 1.783688 1.789965 0.000000 5.756119 5.200404 8.668723 6.369087 6.300265 7.770007 5.327945 4.284598 2.811281 6.767306 2.196766 5.640113 5.417213 7.233760 2.810636 1.107293 6.686775 4.535718 4.784546 3.048914 2.617808 7.004485 7.552413 3.095750 6.759612 7.305591 3.850125 2.658124 3.103511 0.000000 6.144088 6.396027 9.139478 7.310380 7.577528 9.037934 6.089790 4.778377 3.514154 7.353872 2.203816 6.343863 6.553343 7.803505 2.784999 1.106022 7.873065 5.029439 4.898016 3.713974 3.818684 7.340121 8.257254 2.520944 7.167607 8.086674 3.785882 3.197351 2.532555 1.787545 0.000000 4.846940 5.868156 8.712961 5.917054 6.529736 7.660900 5.207779 4.200117 2.781061 6.604940 2.205397 5.100626 5.718888 7.366869 3.514877 1.106310 6.588567 4.800744 4.358374 2.462974 3.160976 6.602034 7.361041 2.519684 6.957184 7.656544 4.384169 3.854970 3.774330 1.789183 1.789370 0.000000 2.486603 5.062586 6.345700 1.024873 3.331194 2.585273 3.418071 4.552813 4.764345 4.081135 6.174535 2.075220 3.831924 5.535654 7.306180 6.709876 2.132147 5.467049 4.791431 4.083912 4.962517 4.293063 3.738253 6.298386 6.139902 5.732965 7.330652 7.439070 8.274419 6.875989 7.745070 6.216711 0.000000 5.430701 5.246639 0.990973 5.829680 5.678578 7.046404 4.194509 4.626855 6.171391 2.703969 6.970118 5.051818 4.944040 2.026166 6.951669 8.460711 6.031597 4.382069 4.423060 6.624995 6.595145 2.554600 2.991621 6.796809 2.383595 2.880254 6.048362 7.305314 7.783512 8.846492 9.134708 8.734162 6.539498 0.000000 5.575582 4.716718 6.802370 3.275915 2.485572 1.018662 4.773588 6.152240 6.395185 5.252557 7.931444 4.502111 3.889635 6.064680 8.606596 8.450412 2.042385 6.590362 6.876254 6.158412 5.969413 6.078025 4.594626 8.458150 6.892651 5.602594 8.595936 8.291758 9.684585 8.171320 9.553535 8.257221 3.593390 7.446878 0.000000 4.787945 5.564938 7.074677 2.596557 3.267967 1.017026 4.809228 6.197082 6.433478 5.258162 7.954629 4.001065 4.468021 6.414612 8.882796 8.434624 2.114026 6.874437 6.693318 5.939499 6.267877 5.812772 4.552143 8.294436 7.241359 6.244346 8.892651 8.763022 9.926078 8.338372 9.527477 8.042102 2.411901 7.522086 1.761630 0.000000 0.5214173 0.3201813 0.2570324 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= 204 204 204 204 204 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 9870 NPrTT= 49869 LenC2= 8991 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -818.958694323882 -819.081577953240 -0.122883629357 -819.184046269293 -0.102468316053 -817.303899609166 1.880146660127 -819.237473695888 -1.933574086722 -819.339524297423 -0.102050601535 -819.428498826336 -0.088974528914 -819.454980416028 -0.026481589692 -819.458775550091 -0.003795134062 -819.458874419920 -0.000098869829 -819.458890468499 -0.000016048579 -819.459050025483 -0.000159556984 -819.459049405084 0.000000620400 -819.459050493394 -0.000001088311 -819.459050529741 -0.000000036347 -819.459050579028 -0.000000049287 -819.459050581676 -0.000000002647 -819.459050581968 -0.000000000292 -819.459050582007 -0.000000000039 -819.459050581989 0.000000000018 -819.459050582 20 8.162077762183e+02 -4.522735569377e+03 1.582522314874e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.38582242e-01 -2.11758151e+00 -9.83243146e-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 8 8 8 7 7 7 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 1 1 1 -0.017323251 0.006956599 -0.072469530 -0.022458325 0.053248599 0.052581937 0.017067455 0.021425153 -0.000246880 0.001426907 0.003979342 0.023547596 0.004069072 -0.008867707 0.005223259 -0.000285808 0.016720097 -0.002517037 0.000885215 -0.005723888 0.000914199 -0.006939798 0.009032642 0.000228806 -0.002754850 -0.000212565 -0.002452726 0.004596898 0.005468009 -0.002803824 0.000500522 -0.003714696 -0.003036997 0.022749567 -0.019783218 0.060802697 0.025185467 -0.060451765 -0.050173421 0.002327376 -0.002462736 0.014287284 -0.000861454 0.004149404 0.000362174 -0.004029119 0.000365157 -0.001974908 -0.004946124 0.000260008 -0.005133809 0.003840195 -0.004733780 -0.001701657 0.001437639 -0.001875736 -0.000274669 -0.000113921 -0.000266840 -0.002152559 -0.000882259 0.000722906 0.001636717 -0.002526347 -0.001290782 0.001404305 -0.001575569 0.001663847 0.001952738 0.002230345 -0.002022747 0.003493354 -0.004968215 -0.003640815 0.001669620 -0.006270939 -0.004325406 -0.008531139 0.001534428 0.005973373 0.000343596 0.002457427 -0.004481823 0.004922895 -0.007062240 0.000981381 -0.000753639 0.003248546 -0.002512669 0.006468509 -0.007054426 0.000692493 0.000211868 0.002405793 -0.003942875 -0.006067671 -0.001573338 0.002040499 -0.001338435 -0.002322127 0.002015349 -0.011881509 -0.004850375 0.003348453 0.002987273 0.002835633 -0.008733264 -0.009528415 0.072469530 0.015624118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -819.477155364755 -819.477187847115 -0.000032482360 -819.477187467490 0.000000379625 -819.477188189005 -0.000000721515 -819.477188209035 -0.000000020029 -819.477188232545 -0.000000023511 -819.477188233500 -0.000000000955 -819.477188233509 -0.000000000009 -819.477188233592 -0.000000000083 -819.477188233574 0.000000000019 -819.477188234 10 8.155866925807e+02 -4.491989920248e+03 1.567578774439e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953186. IVT= 150910 IEndB= 150910 NGot= 402653184 MDV= 166264559 LenX= 166264559 LenY= 166220854 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= 21736 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.771357 -18.760589 -18.745105 -14.077166 -14.060545 -14.000621 -10.055520 -10.036359 -10.005489 -9.945739 -9.943335 -9.918983 -9.894281 -9.893293 -9.881134 -9.872513 -9.870600 -0.992015 -0.957670 -0.938017 -0.925651 -0.860433 -0.832180 -0.759730 -0.719340 -0.669035 -0.653396 -0.618861 -0.602572 -0.596461 -0.567629 -0.563400 -0.534835 -0.502964 -0.490840 -0.486419 -0.483790 -0.452761 -0.440859 -0.410945 -0.404948 -0.396842 -0.389371 -0.384061 -0.375018 -0.365998 -0.358992 -0.352179 -0.346467 -0.335022 -0.325879 -0.321679 -0.318311 -0.303708 -0.298102 -0.277241 -0.271309 -0.269144 -0.267346 -0.265495 -0.244174 -0.233571 -0.232558 -0.219407 -0.203149 -0.094002 -0.046662 0.008273 0.011583 0.038400 0.053303 0.071230 0.080696 0.088957 0.095476 0.112715 0.114848 0.121335 0.124702 0.127366 0.139084 0.143806 0.145895 0.156302 0.162304 0.165754 0.168351 0.174733 0.179239 0.183546 0.193995 0.197574 0.203305 0.207494 0.213450 0.218874 0.227702 0.236428 0.245320 0.252588 0.257841 0.274057 0.280753 0.282662 0.286757 0.293554 0.301766 0.307367 0.316446 0.324492 0.332378 0.339945 0.345671 0.353048 0.357857 0.365239 0.374314 0.377224 0.400900 0.410349 0.412356 0.426580 0.440015 0.443093 0.451032 0.456780 0.468925 0.483220 0.493384 0.495920 0.505889 0.510498 0.527919 0.541862 0.546999 0.555274 0.577235 0.588213 0.598358 0.644248 0.671978 0.676468 0.692967 0.710266 0.717178 0.743848 0.773566 0.784352 0.795475 0.801898 0.820051 0.831033 0.847295 0.856556 0.863232 0.881862 0.885903 0.901487 0.915141 0.944460 0.957059 0.972263 0.974249 0.984226 1.008557 1.042921 1.051321 1.059098 1.067136 1.080388 1.093554 1.097943 1.107157 1.133942 1.141871 1.146881 1.191630 1.198546 1.245538 1.257917 1.268989 1.307168 1.343576 1.366415 1.383892 1.403832 1.499261 1.531260 1.667713 1.731297 1.782315 22.342364 22.422833 22.494802 22.525090 22.562210 22.609820 22.646109 22.657747 22.667589 22.693600 22.710209 31.403313 31.464127 31.537970 41.485948 41.550009 41.589995 29.116748 29.118984 29.116532 22.043529 22.045877 22.044570 15.959455 15.956082 15.956311 15.956534 15.959431 15.956331 15.956673 15.960077 15.957180 15.957026 15.957190 2.328925 2.386541 2.299864 2.543110 2.111417 2.123720 1.505207 1.352490 1.549787 1.677851 1.654462 1.337422 1.758068 1.483028 1.406797 1.551096 1.649039 1.303638 1.677727 1.462497 1.361710 1.236519 1.134892 1.252198 1.691241 1.337957 1.794513 1.181256 1.892140 1.386512 1.606982 1.295294 1.471925 1.073479 1.401282 1.441117 1.214933 1.166038 1.800867 1.613029 1.653560 1.331847 1.360585 2.251608 2.112904 1.965111 2.245561 2.337069 2.104893 2.246772 1.946509 1.463955 1.510261 1.505761 1.521955 1.396342 1.151707 1.188998 1.503466 1.242024 1.166530 1.043569 1.528290 1.507295 1.585047 1.837265 1.163771 1.509123 1.278115 1.474703 1.246789 1.540960 1.486050 1.555093 1.315933 1.375878 1.235434 1.285601 1.304649 1.610029 1.312899 1.610095 1.677804 1.480663 1.420848 1.548210 2.039514 1.772242 1.752434 1.425249 1.641816 1.645458 1.785866 1.773600 1.540990 1.522722 1.859121 1.949768 1.717833 1.984446 1.700969 2.224579 2.131280 1.946569 2.793131 2.174977 2.598333 2.436844 2.250705 2.391705 2.402149 2.430275 2.458725 2.573809 2.453558 2.171674 2.250306 2.286740 2.334533 2.020153 2.006012 1.784540 2.434598 2.340206 2.288547 2.378016 2.448782 2.560174 2.607733 2.526868 2.670850 2.627153 2.624784 2.641719 2.641430 2.821468 2.944916 2.659164 2.786054 2.860058 3.032749 2.838796 2.886454 2.853112 2.932960 2.931257 3.021111 2.620571 2.902785 2.898385 2.636847 2.654080 2.822413 2.733123 2.685098 2.620245 2.721542 2.795771 2.641995 2.747070 2.745384 2.801961 2.688130 2.800158 3.186873 2.927096 3.137329 3.159997 3.798256 3.109446 3.913413 4.568559 5.172684 5.285279 57.399153 57.404570 57.399592 57.411640 57.401517 57.409441 57.397890 57.391519 57.394694 57.386433 57.379023 80.072317 80.074545 80.071282 105.850612 105.841404 105.840413 8.155866925807D+02 PT4711.700S 2018-02-23T09:31:36.000+01:00 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 O O O N N N 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 H H H -0.179947 -0.161607 -0.423165 -0.415118 -0.022601 -0.583518 0.107095 -0.524648 -0.382801 -0.487994 -0.017434 0.140915 -0.007615 -0.369741 -0.717208 -0.739926 0.135853 0.250051 0.231425 0.209520 0.217485 0.233213 0.237015 0.191825 0.197461 0.272777 0.220292 0.216487 0.214764 0.213945 0.217886 0.217409 0.322513 0.329327 0.349861 0.306206 0.00000 -14.00062 -10.05552 -10.03636 -10.00549 -9.94574 -9.94334 -9.91898 -9.89428 -9.89329 -9.88113 -9.87251 -9.87060 -0.99201 -0.95767 -0.93802 -0.92565 -0.86043 -0.83218 -0.75973 -0.71934 -0.66904 -0.65340 -0.61886 -0.60257 -0.59646 -0.56763 -0.56340 -0.53484 -0.50296 -0.49084 -0.48642 -0.48379 -0.45276 -0.44086 -0.41095 -0.40495 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6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13253 0.85913 0.97563 0.85978 1.14740 1.18201 1.04466 0.37453 0.40186 0.23646 1.13254 0.85912 0.97575 0.86738 1.15247 1.04481 1.17085 0.35663 0.34461 0.30023 1.13238 0.85946 0.94887 0.90963 1.19763 1.16642 1.06429 0.45264 0.41828 0.28244 1.15915 0.83108 0.82948 0.71485 1.06242 1.06590 0.99917 0.27005 0.30752 0.15123 1.15965 0.83041 0.87681 0.72449 0.96311 0.92962 1.07499 0.10371 0.14090 0.21729 1.15906 0.83136 0.82190 0.72992 1.02661 1.10984 1.01984 0.28078 0.38593 0.24576 1.17434 0.81382 0.72109 0.59123 0.89438 0.84416 0.85338 0.05509 0.01194 -0.01850 1.17427 0.81414 0.72003 0.68881 0.82412 0.90493 0.93677 0.05125 0.16542 0.17965 1.17429 0.81415 0.72112 0.65252 0.86293 0.87339 0.92312 0.05294 0.13201 0.18606 1.17434 0.81403 0.72615 0.65212 0.91125 0.83273 0.90019 0.19577 0.06453 0.17590 1.17436 0.81417 0.72429 0.55041 0.85134 0.85338 0.89519 0.04170 -0.00335 0.11879 1.17460 0.81387 0.79179 0.27579 0.77796 0.82120 0.86133 0.09897 0.15271 0.08235 1.17456 0.81395 0.78527 0.35755 0.80555 0.77372 0.89182 0.09549 0.14187 0.16157 1.17440 0.81420 0.74192 0.62579 0.88190 0.77854 0.92216 0.16406 0.07854 0.17230 1.17427 0.81434 0.72519 0.69568 0.90969 0.89316 0.89846 0.21207 0.19014 0.20229 1.17427 0.81429 0.72511 0.69754 0.90382 0.88032 0.91385 0.21433 0.16629 0.23339 1.17445 0.81444 0.78757 0.17136 0.83400 0.84406 0.84897 0.06741 0.09881 0.19050 0.51290 0.24926 0.51058 0.28372 0.51519 0.28095 0.51205 0.26884 0.51070 0.26253 0.51132 0.25102 0.51648 0.28985 0.51652 0.27781 0.51512 0.22581 0.51375 0.26790 0.50927 0.27550 0.51121 0.28208 0.51008 0.28079 0.51147 0.27666 0.51169 0.27548 0.48650 0.18709 0.49105 0.17625 0.48133 0.15555 0.49084 0.18566 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 O O O N N N 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 H H H -0.213992 -0.204383 -0.432036 -0.390854 -0.020990 -0.610990 0.059069 -0.459395 -0.392530 -0.447017 -0.020279 0.149436 -0.001351 -0.353807 -0.715285 -0.723213 0.168442 0.237841 0.205704 0.203850 0.219112 0.226768 0.237657 0.193674 0.205666 0.259062 0.218343 0.215231 0.206704 0.209128 0.211872 0.212830 0.326417 0.332701 0.363121 0.323496 0.00000 1.33193245e+00 -1.60113602e+00 -1.29911960e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3854 -4.0697 -3.3020 6.2391 -85.7623 -96.4938 -116.3848 -22.9688 -3.9611 -8.1590 13.7846 3.0532 -16.8378 -22.9688 -3.9611 -8.1590 103.4296 -58.5610 -10.3229 30.4331 -86.4561 -0.8178 19.0376 9.6233 -29.1738 -1.8650 -3268.2472 -1846.3807 -904.9100 -380.2572 76.8224 -297.1573 -59.9404 3.5621 -44.7949 -822.8043 -694.4226 -363.7754 -10.4004 -23.6174 -22.0398 0 -819.4771882 4.845E-9 2.565E-5 10.2485405,2.2699804,-12.5185208,-17.0767248,-2.94499,-6.0660274 C01 [X(C11H19N3O3)] 1.3319325 -1.601136 -1.2991196 @ -0.000032277 -0.000005542 -0.000001352 0.000000764 -0.000029999 -0.000015819 0.000003422 0.000005285 0.000022950 -0.000006339 -0.000020868 0.000054513 0.000062999 -0.000109291 -0.000070417 0.000012295 -0.000003387 -0.000010904 -0.000009660 0.000015870 0.000033220 -0.000023886 -0.000043189 0.000005193 0.000004768 0.000012563 -0.000010430 -0.000012992 -0.000036810 0.000009828 0.000001800 -0.000000604 -0.000003222 0.000071980 -0.000013567 -0.000060775 -0.000027742 0.000097301 0.000008395 0.000024251 0.000019289 -0.000010052 0.000004037 0.000002827 -0.000002379 -0.000009871 -0.000005503 0.000000244 -0.000063795 0.000087860 0.000039066 -0.000007649 -0.000002910 0.000007644 -0.000000039 0.000009780 -0.000007761 -0.000002679 0.000001050 0.000010338 0.000005539 0.000003822 0.000002657 0.000004624 0.000015462 -0.000004165 -0.000006434 0.000006836 -0.000002990 0.000000133 0.000002779 0.000011201 -0.000000968 -0.000001268 0.000011054 0.000000885 -0.000011404 -0.000000576 0.000019053 0.000016568 -0.000001781 -0.000000273 -0.000003712 0.000012337 -0.000004521 0.000008224 0.000009520 0.000003002 -0.000000118 0.000011766 -0.000008628 0.000005305 0.000003531 -0.000001145 0.000001558 -0.000001696 -0.000004803 0.000006328 -0.000007401 0.000001173 -0.000000339 -0.000025442 -0.000000982 -0.000009248 -0.000008970 0.000003954 -0.000020946 -0.000007323 222.1359999999999 AuxInfo=1/0/N:15,16,9,8,10,14,11,12,13,17,7,6,4,5,3,1,2/E:(1,2)/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s4s7;s2s5s7;s3s10;s11;s11;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000257125 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H19N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:15,16,9,8,10,14,11,12,13,17,7,6,4,5,3,1,2/E:(1,2)/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s4s7;s2s5s7;s3s10;s11;s11;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28963.inp" -scrdir="/scratch/" chk=000257125-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 000257125 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 16 16 16 14 14 14 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 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 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 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 (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| 0.000360 0.000073 0.064210 0.016438 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.038599e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1289.3473130172 208 484 208 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 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 0 222.1359999999999 AuxInfo=1/0/N:15,16,9,8,10,14,11,12,13,17,7,6,4,5,3,1,2/E:(1,2)/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s4s7;s2s5s7;s3s10;s11;s11;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793818 0.000000 5.519096 4.596588 0.000000 2.310398 4.056703 5.552846 0.000000 4.173500 2.324743 5.039449 2.418950 0.000000 4.672007 4.644350 6.510360 2.362808 2.328041 0.000000 2.478127 2.452550 3.918309 2.495969 2.555314 4.205621 0.000000 2.915458 2.857602 4.519520 3.753694 3.830502 5.601780 1.553306 0.000000 3.326694 3.303991 6.028164 4.093455 4.234039 5.858038 2.599535 1.545365 0.000000 3.165477 3.266697 2.470620 3.253035 3.282777 4.726784 1.585471 2.587725 3.990578 0.000000 4.440665 4.502667 6.946162 5.581745 5.750275 7.401579 3.988766 2.593447 1.552833 5.176561 0.000000 1.258234 3.714691 4.920634 1.413084 2.922449 3.682366 1.535763 2.531866 3.077788 2.459334 4.475695 0.000000 3.761021 1.260216 4.372288 2.815711 1.408123 3.620291 1.563407 2.570475 3.145689 2.536403 4.588816 2.584871 0.000000 4.615885 3.224630 1.473428 4.637282 3.968451 5.750532 2.643009 3.172542 4.632617 1.543789 5.607248 3.894757 3.057675 0.000000 5.618321 4.493278 6.872568 6.576293 6.257293 8.207533 4.589462 3.136011 2.574406 5.560936 1.548232 5.470038 4.958980 5.562307 0.000000 5.252176 5.464014 8.403633 6.254778 6.509573 7.936362 5.133174 3.939059 2.540622 6.486449 1.547401 5.351438 5.540896 7.027964 2.541934 0.000000 3.603961 3.501986 5.532889 1.407487 1.325288 1.374054 2.842791 4.230433 4.569632 3.530991 6.121485 2.472601 2.360830 4.603967 6.897348 6.783479 0.000000 3.965567 2.571602 4.191604 4.583197 4.137967 6.174943 2.157114 1.102541 2.173340 2.809120 2.863657 3.468497 2.743727 2.808490 2.815629 4.300772 4.812749 0.000000 2.681682 3.906766 4.556630 4.137698 4.678038 6.222476 2.169077 1.107343 2.181088 2.747595 2.801939 2.751870 3.512358 3.428124 3.453109 4.196155 4.875862 1.793402 0.000000 2.715828 3.953033 6.530432 3.604021 4.292717 5.506294 2.810010 2.180141 1.108749 4.259740 2.170440 2.686859 3.482723 5.202626 3.513001 2.688913 4.309083 3.086440 2.550246 0.000000 4.037103 2.723130 6.291000 4.215474 3.821186 5.581720 2.863776 2.179474 1.108546 4.335395 2.177801 3.494810 2.810589 4.831221 2.796019 2.801933 4.362809 2.488652 3.093579 1.788607 0.000000 2.877522 4.221236 2.739671 3.647501 4.238568 5.431994 2.182774 2.777841 4.203369 1.109389 5.208156 2.632494 3.486076 2.180992 5.695341 6.552575 4.264166 3.142303 2.476524 4.368593 4.793586 0.000000 3.474192 3.697947 2.638078 2.983906 3.050855 4.085688 2.225479 3.544721 4.808806 1.107364 6.115818 2.661089 2.796850 2.151866 6.573952 7.332471 3.098671 3.829082 3.748297 4.930059 5.047305 1.786742 0.000000 4.236729 5.205756 6.930728 5.794091 6.303915 7.831910 4.220878 2.785627 2.168281 5.210713 1.111689 4.550845 5.137668 5.718121 2.170157 2.166321 6.535194 3.173503 2.535149 2.512900 3.081544 5.004606 6.184581 0.000000 4.845734 3.363762 2.134689 5.238049 4.614686 6.557529 2.918171 2.861775 4.302938 2.204834 5.011695 4.277376 3.457275 1.107567 4.769011 6.500614 5.316182 2.228144 3.033969 5.030871 4.577066 2.546598 3.090733 5.083268 0.000000 5.194953 2.670403 2.049673 4.768495 3.531227 5.465541 2.929938 3.596894 4.875813 2.198894 5.933971 4.267078 2.741257 1.100063 5.784377 7.265999 4.407239 3.120954 4.125824 5.499317 4.821898 3.105892 2.513874 6.233782 1.789987 0.000000 5.540983 4.287934 6.008211 6.541690 6.156373 8.199933 4.298403 2.849457 2.876365 4.988803 2.215553 5.358499 4.775899 4.789221 1.104918 3.517954 6.849980 2.256713 3.058841 3.890707 3.206983 5.084538 6.051437 2.512095 3.886302 5.087838 0.000000 6.067361 4.071965 7.078323 6.652361 5.978927 8.010575 4.735233 3.485394 2.813171 5.796920 2.196259 5.713312 4.744052 5.704984 1.107004 2.839431 6.758975 3.049450 4.084413 3.797137 2.578972 6.128691 6.734601 3.096969 4.992102 5.714537 1.786007 0.000000 6.477999 5.577133 7.774628 7.592825 7.355527 9.273662 5.647156 4.151582 3.535161 6.568288 2.199126 6.455227 6.064503 6.529098 1.106107 2.750054 7.969819 3.844329 4.301460 4.348116 3.796337 6.610343 7.606366 2.542180 5.660565 6.792933 1.783689 1.789965 0.000000 5.756119 5.200405 8.668723 6.369087 6.300265 7.770007 5.327945 4.284598 2.811281 6.767307 2.196766 5.640113 5.417213 7.233760 2.810636 1.107293 6.686776 4.535718 4.784546 3.048915 2.617809 7.004486 7.552413 3.095750 6.759612 7.305592 3.850125 2.658124 3.103511 0.000000 6.144088 6.396028 9.139477 7.310380 7.577527 9.037934 6.089790 4.778377 3.514154 7.353872 2.203816 6.343863 6.553343 7.803505 2.785000 1.106022 7.873065 5.029439 4.898015 3.713974 3.818685 7.340122 8.257254 2.520944 7.167608 8.086675 3.785883 3.197350 2.532555 1.787545 0.000000 4.846939 5.868156 8.712960 5.917054 6.529735 7.660900 5.207779 4.200117 2.781061 6.604940 2.205396 5.100625 5.718888 7.366869 3.514877 1.106310 6.588566 4.800743 4.358373 2.462974 3.160977 6.602034 7.361040 2.519684 6.957184 7.656544 4.384169 3.854970 3.774330 1.789183 1.789370 0.000000 2.486603 5.062586 6.345700 1.024873 3.331194 2.585274 3.418071 4.552813 4.764345 4.081136 6.174535 2.075221 3.831924 5.535654 7.306180 6.709876 2.132147 5.467049 4.791431 4.083912 4.962517 4.293064 3.738254 6.298386 6.139902 5.732965 7.330653 7.439070 8.274419 6.875989 7.745070 6.216711 0.000000 5.430701 5.246639 0.990973 5.829680 5.678579 7.046404 4.194510 4.626855 6.171391 2.703969 6.970118 5.051819 4.944040 2.026165 6.951670 8.460711 6.031597 4.382070 4.423061 6.624996 6.595145 2.554600 2.991621 6.796809 2.383594 2.880254 6.048362 7.305314 7.783513 8.846493 9.134708 8.734162 6.539498 0.000000 5.575581 4.716718 6.802370 3.275915 2.485572 1.018661 4.773588 6.152240 6.395186 5.252557 7.931444 4.502111 3.889636 6.064681 8.606597 8.450412 2.042385 6.590362 6.876255 6.158412 5.969413 6.078025 4.594627 8.458151 6.892652 5.602594 8.595937 8.291759 9.684585 8.171321 9.553536 8.257221 3.593390 7.446878 0.000000 4.787945 5.564937 7.074676 2.596557 3.267967 1.017026 4.809228 6.197081 6.433477 5.258162 7.954628 4.001065 4.468021 6.414613 8.882796 8.434624 2.114026 6.874436 6.693318 5.939498 6.267876 5.812772 4.552144 8.294437 7.241359 6.244346 8.892651 8.763022 9.926078 8.338372 9.527477 8.042101 2.411900 7.522085 1.761629 0.000000 C11H19N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:15,16,9,8,10,14,11,12,13,17,7,6,4,5,3,1,2/E:(1,2)/CRV:8.3,9.3,10.3,14.2,16.1,17.1/rA:36O1O1ONN2NCCCCCC3C3CCCC3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9;s1s4s7;s2s5s7;s3s10;s11;s11;s4s5s6;s8;s8;s9;s9;s10;s10;s11;s14;s14;s15;s15;s15;s16;s16;s16;s4;s3;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5214174 0.3201813 0.2570324 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= 9870 NPrTT= 49869 LenC2= 8991 LenP2D= 29258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 1.62D-03 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 203 203 203 203 203 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -818.975782528783 -819.019603447285 -0.043820918503 -818.941565520778 0.078037926507 -817.672716601842 1.268848918937 -817.672842242800 -0.000125640959 -817.904596663161 -0.231754420361 -818.516873050877 -0.612276387716 -816.263361418189 2.253511632687 -819.346847578996 -3.083486160806 -819.417236454326 -0.070388875331 -819.472075390854 -0.054838936528 -819.476648806312 -0.004573415458 -819.477117926046 -0.000469119734 -819.477166363258 -0.000048437212 -819.477188493407 -0.000022130148 -819.477191219113 -0.000002725706 -819.477191922933 -0.000000703821 -819.477192052145 -0.000000129212 -819.477192074211 -0.000000022066 -819.477192078439 -0.000000004228 -819.477192078814 -0.000000000374 -819.477192078874 -0.000000000060 -819.477192078883 -0.000000000010 -819.477192079 23 8.155866816235e+02 -4.491989957957e+03 1.567578771237e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953534. IVT= 151258 IEndB= 151258 NGot= 402653184 MDV= 166264211 LenX= 166264211 LenY= 166220506 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= 21736 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240812827. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.29D-15 1.00D-09 XBig12= 2.22D+02 5.73D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.29D-15 1.00D-09 XBig12= 8.65D+01 1.26D+00. 108 vectors produced by pass 2 Test12= 9.29D-15 1.00D-09 XBig12= 1.57D-01 4.34D-02. 108 vectors produced by pass 3 Test12= 9.29D-15 1.00D-09 XBig12= 5.51D-05 6.09D-04. 61 vectors produced by pass 4 Test12= 9.29D-15 1.00D-09 XBig12= 6.53D-09 9.09D-06. 5 vectors produced by pass 5 Test12= 9.29D-15 1.00D-09 XBig12= 6.01D-13 6.66D-08. 2 vectors produced by pass 6 Test12= 9.29D-15 1.00D-09 XBig12= 3.25D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 500 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.712 19.707 152.293 2.257 -6.168 136.459 264.691 56.840 255.572 -1.443 -37.182 291.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2512.200S 2018-02-23T09:42:13.000+01:00 -18.77136 -18.76059 -18.74511 -14.07716 -14.06054 -14.00062 -10.05551 -10.03636 -10.00549 -9.94575 -9.94334 -9.91899 -9.89428 -9.89329 -9.88113 -9.87251 -9.87060 -0.99202 -0.95767 -0.93802 -0.92565 -0.86043 -0.83218 -0.75973 -0.71934 -0.66904 -0.65340 -0.61886 -0.60257 -0.59646 -0.56763 -0.56340 -0.53484 -0.50296 -0.49084 -0.48642 -0.48379 -0.45276 -0.44086 -0.41094 -0.40495 -0.39684 -0.38937 -0.38406 -0.37502 -0.36600 -0.35899 -0.35218 -0.34647 -0.33502 -0.32588 -0.32168 -0.31831 -0.30371 -0.29810 -0.27724 -0.27131 -0.26914 -0.26735 -0.26549 -0.24418 -0.23357 -0.23256 -0.21941 -0.20315 -0.09401 -0.04666 0.00828 0.01159 0.03840 0.05331 0.07123 0.08069 0.08895 0.09547 0.11271 0.11485 0.12133 0.12470 0.12735 0.13908 0.14380 0.14589 0.15630 0.16230 0.16575 0.16835 0.17473 0.17924 0.18354 0.19399 0.19758 0.20330 0.20750 0.21344 0.21888 0.22770 0.23645 0.24533 0.25262 0.25784 0.27405 0.28077 0.28265 0.28676 0.29355 0.30176 0.30737 0.31644 0.32450 0.33237 0.33996 0.34567 0.35303 0.35783 0.36524 0.37430 0.37722 0.40092 0.41035 0.41233 0.42658 0.44000 0.44309 0.45103 0.45677 0.46892 0.48323 0.49337 0.49591 0.50589 0.51050 0.52790 0.54185 0.54699 0.55530 0.57722 0.58821 0.59836 0.64424 0.67198 0.67647 0.69296 0.71027 0.71719 0.74385 0.77359 0.78436 0.79547 0.80189 0.82005 0.83101 0.84729 0.85656 0.86324 0.88185 0.88591 0.90149 0.91514 0.94447 0.95707 0.97227 0.97425 0.98423 1.00855 1.04292 1.05132 1.05910 1.06713 1.08038 1.09356 1.09794 1.10716 1.13395 1.14187 1.14688 1.19163 1.19854 1.24554 1.25792 1.26898 1.30717 1.34357 1.36642 1.38392 1.40382 1.49927 1.53124 1.66770 1.73129 1.78232 22.34236 22.42283 22.49480 22.52509 22.56221 22.60982 22.64611 22.65774 22.66759 22.69360 22.71021 31.40332 31.46413 31.53797 41.48595 41.55000 41.58999 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 O O O N N N 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 H H H -0.213943 -0.204330 -0.432032 -0.390748 -0.021076 -0.610990 0.058759 -0.459366 -0.392555 -0.446919 -0.020162 0.149371 -0.001384 -0.353887 -0.715374 -0.723258 0.168573 0.237858 0.205721 0.203857 0.219128 0.226787 0.237638 0.193652 0.205696 0.259096 0.218358 0.215243 0.206726 0.209145 0.211871 0.212828 0.326413 0.332702 0.363115 0.323489 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 O O O N N N C C C C C C C C C C C -0.213943 -0.204330 -0.099330 -0.064335 -0.021076 0.075613 0.058759 -0.015787 0.030429 0.017506 0.173490 0.149371 -0.001384 0.110906 -0.075048 -0.089415 0.168573 0.00000 -1.25895650e+00 -1.63099388e+00 1.33442593e+00 1.65711625e+02 1.97072237e+01 1.52293466e+02 2.25664432e+00 -6.16827411e+00 1.36458791e+02 -5.9013 -0.4015 0.0005 0.0007 0.0009 11.5380 23.1117 30.5581 51.8192 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.9829 30.5196 51.7956 57.9674 68.3534 105.3933 123.3551 131.2566 135.6008 170.0586 192.3474 210.7676 234.7716 237.0527 244.5614 280.1380 300.8366 324.4997 328.7143 356.8196 363.8028 379.0906 396.2900 432.9854 483.0252 497.6673 513.0451 572.2752 595.1933 627.6283 634.1892 697.6763 711.7677 737.0926 747.1117 760.4069 789.7826 820.3612 879.5078 914.9573 931.4408 951.7198 960.1174 962.7686 991.3594 996.7502 1009.7604 1038.7786 1051.0300 1072.7864 1105.8064 1133.7062 1149.6441 1177.2860 1188.5603 1204.2110 1238.2232 1265.0295 1273.2725 1289.3496 1301.7896 1310.0448 1319.1228 1323.5129 1335.6884 1342.9557 1357.7070 1376.7391 1380.6124 1394.5525 1442.3463 1455.7839 1461.1129 1461.8970 1468.5418 1472.7449 1478.8891 1482.2442 1490.1044 1561.8250 1600.5213 1638.9485 1654.6431 2952.6721 2965.7163 2969.4291 2973.5886 2975.5772 2993.7200 3002.9622 3027.7892 3041.4727 3059.9614 3064.8876 3069.3452 3072.6253 3085.2048 3110.6992 3502.1203 3541.2898 3555.9738 3692.8356 5.1872 2.6251 3.9106 4.5967 2.0348 6.0815 3.7774 2.7686 6.4763 5.4996 3.0376 1.1383 1.7832 3.3154 1.5620 2.5940 2.2804 2.7412 1.5723 1.4969 2.5000 2.6767 2.9250 2.5026 7.0776 5.2446 4.2519 1.1821 4.1529 5.3256 1.5322 6.7473 3.5841 4.4612 1.6787 3.9390 1.2336 2.7022 2.0195 1.1817 2.1569 1.6352 2.8707 2.9877 2.3889 2.9726 2.0850 2.6776 2.0698 3.0444 1.8792 2.1669 2.1746 1.8061 2.0853 3.9523 1.4521 2.5919 1.3458 1.4450 1.3164 1.2664 1.6335 1.3632 1.3799 1.2644 1.4592 1.2161 1.2141 1.2145 1.0812 1.3161 1.6663 1.3488 1.0465 1.0638 1.0880 1.0556 1.0491 6.6848 1.6075 5.6436 3.5654 1.0823 1.0372 1.0539 1.0387 1.0592 1.0682 1.0648 1.0993 1.0998 1.0996 1.0999 1.0989 1.0986 1.0987 1.0985 1.0772 1.0457 1.0663 1.1052 0.0016 0.0014 0.0062 0.0091 0.0056 0.0398 0.0339 0.0281 0.0702 0.0937 0.0662 0.0298 0.0579 0.1098 0.0550 0.1199 0.1216 0.1701 0.1001 0.1123 0.1949 0.2266 0.2707 0.2764 0.9729 0.7653 0.6594 0.2281 0.8668 1.2360 0.3631 1.9350 1.0698 1.4281 0.5521 1.3419 0.4534 1.0715 0.9204 0.5829 1.1025 0.8726 1.5592 1.6317 1.3833 1.7400 1.2525 1.7023 1.3471 2.0643 1.3539 1.6409 1.6934 1.4749 1.7357 3.3768 1.3117 2.4438 1.2855 1.4153 1.3144 1.2805 1.6747 1.4069 1.4504 1.3436 1.5848 1.3580 1.3635 1.3916 1.3252 1.6434 2.0959 1.6983 1.3297 1.3595 1.4020 1.3664 1.3724 9.6074 2.4261 8.9318 5.7512 5.5596 5.3752 5.4752 5.4115 5.5255 5.6404 5.6572 5.9375 5.9942 6.0662 6.0877 6.0998 6.1110 6.1618 6.2628 7.7842 7.7263 7.9443 8.8800 7.3018 0.9404 1.1962 1.0217 7.2361 1.3509 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