Gaussian 09 GINC-KIMIK2027 CBGUSER 000173534 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11987.inp" -scrdir="/scratch/" chk=000173534.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000173534 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 8 9 8 4 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 10 25 26 11 27 12 13 28 29 30 31 32 33 1.3661 1.4311 1.2233 1.5319 1.5288 1.0966 1.0968 1.5286 1.0973 1.0973 1.5205 1.0962 1.0962 1.5128 1.0959 1.096 1.0947 1.0947 1.0945 1.4965 1.0966 1.0924 1.3464 1.0896 1.5062 1.5025 1.0949 1.0949 1.0952 1.0954 1.0912 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 22 22 23 1 1 2 1 1 1 10 10 25 9 9 11 10 10 12 11 11 11 28 28 29 11 11 11 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 2 6 6 10 25 26 25 26 26 11 27 27 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 115.5103 111.2206 109.6112 109.398 109.7427 109.5999 107.1796 112.477 109.5753 109.456 109.2475 109.4448 106.459 111.5008 109.841 109.8986 109.2455 109.0296 107.2228 113.1981 109.555 109.2606 107.8843 108.0312 108.8143 111.0031 110.9912 110.2628 108.3063 108.0767 108.0949 125.8524 108.9476 125.1841 109.4727 108.8163 108.9237 108.3584 112.8911 108.2981 128.1527 113.9792 117.8665 120.3079 125.4832 114.2088 110.2407 110.244 112.4517 108.5343 107.6192 107.6187 109.9878 113.9579 109.9853 107.2498 108.2245 107.235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 8 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 1 1 25 25 26 26 9 9 27 27 10 10 10 13 13 13 10 10 10 12 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 6 10 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 11 27 11 27 11 27 12 13 12 13 28 29 30 28 29 30 31 32 33 31 32 33 0.0066 178.6144 179.9961 -61.748 56.1215 -178.6206 -56.9011 59.4927 59.8437 -178.4368 -62.0431 -57.4072 64.3124 -179.2939 178.1696 -60.5808 57.1533 -60.3714 60.8782 178.6123 57.0744 178.324 -63.9419 -179.6244 -59.1745 59.9461 58.4698 178.9197 -61.9597 -57.7313 62.7186 -178.1608 -60.3575 60.1515 179.9046 178.0469 -61.4441 58.309 61.1646 -178.3264 -58.5733 -176.1952 2.4241 62.4098 -118.9709 -55.0691 123.5502 -122.1391 58.3375 119.3201 -60.2033 -0.6265 179.85 -179.7654 0.2733 -0.258 179.7808 120.0997 -120.0926 0.0044 -59.9349 59.8728 179.9698 -120.3938 0.0648 120.5025 59.6428 -179.8986 -59.4608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5934 LenP2D= 19103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.08D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00143 0.00185 0.00296 0.00357 0.00385 0.00386 0.00526 0.00788 0.01443 0.01708 0.02163 0.02897 0.03505 0.03519 0.03573 0.03656 0.04492 0.04792 0.04820 0.04889 0.05210 0.05548 0.05612 0.06194 0.06687 0.06897 0.07031 0.07208 0.07355 0.08292 0.08395 0.08449 0.09328 0.10891 0.12126 0.12232 0.12266 0.13218 0.13835 0.15849 0.15932 0.15966 0.15988 0.16010 0.16016 0.16039 0.16115 0.16164 0.16374 0.20304 0.21838 0.21942 0.22130 0.22304 0.22727 0.22915 0.24803 0.24886 0.25757 0.26975 0.29302 0.29369 0.29713 0.30450 0.31226 0.31834 0.32491 0.32828 0.33864 0.33912 0.34014 0.34023 0.34052 0.34077 0.34113 0.34135 0.34163 0.34216 0.34228 0.34236 0.34257 0.34280 0.34318 0.34405 0.34535 0.34724 0.34851 0.35995 0.38992 0.48770 0.56611 0.85654 RFO step: Lambda=-1.20687242D-08. 1 2 3 0.00088963 0.00000138 0.00000000 0.00000059 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 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 2.64378 2.85547 2.36935 2.91807 2.92149 2.09829 2.09870 2.91649 2.09077 2.09396 2.91756 2.09590 2.09558 2.87468 2.08744 2.09765 2.09096 2.09116 2.08911 2.83219 2.09086 2.08374 2.57937 2.07671 2.87189 2.86916 2.09401 2.09375 2.08492 2.09389 2.08207 2.09274 2.02053 1.96969 1.91618 1.91021 1.90504 1.90438 1.85476 1.96105 1.92149 1.91322 1.90253 1.90907 1.85331 1.97072 1.90499 1.90400 1.91288 1.91326 1.85432 1.97108 1.95154 1.91314 1.89976 1.87080 1.85203 1.93705 1.93738 1.94617 1.87794 1.88119 1.88133 2.14719 1.93125 2.20462 1.87253 1.86925 1.88172 1.96326 1.98745 1.88448 2.21765 1.99882 2.06665 2.10138 2.18208 1.99970 1.93800 1.93194 1.95347 1.86006 1.88822 1.88879 1.92991 1.98252 1.92232 1.88162 1.85992 1.88272 -0.03482 3.09068 -2.87458 -0.76297 1.26116 3.12610 -1.03303 0.99954 0.99669 3.12075 -1.12987 -1.03282 1.09124 3.12380 3.13123 -1.01986 0.99936 -1.01630 1.11581 3.13502 1.00367 3.13578 -1.12820 3.02839 -1.10496 0.94385 0.89356 3.04339 -1.19099 -1.12588 1.02396 3.07276 -1.04782 1.03981 3.13779 3.10770 -1.08786 1.01012 1.07885 -3.11672 -1.01873 2.72497 -0.43336 0.54669 -2.61165 -1.44939 1.67546 -2.08618 1.06836 2.14581 -0.98284 -0.00544 -3.13408 -3.11327 0.02021 0.01494 -3.13477 2.12168 -2.09917 0.00951 -1.01260 1.04973 -3.12477 -2.01000 0.10811 2.22207 1.12389 -3.04118 -0.92722 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00002 -0.00006 0.00004 0.00000 0.00003 -0.00004 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00001 0.00004 -0.00146 -0.00153 -0.00154 0.00056 0.00054 0.00049 0.00060 0.00058 0.00053 0.00058 0.00056 0.00051 0.00006 0.00013 0.00013 0.00002 0.00008 0.00009 0.00001 0.00008 0.00008 0.00076 0.00077 0.00073 0.00077 0.00078 0.00074 0.00081 0.00082 0.00078 0.00005 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00081 0.00084 0.00077 0.00080 0.00081 0.00084 0.00014 0.00011 0.00023 0.00019 0.00020 0.00017 -0.00013 -0.00008 -0.00010 -0.00005 0.00060 0.00058 0.00052 0.00055 0.00053 0.00047 0.00005 0.00004 0.00005 0.00010 0.00009 0.00010 0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00000 0.00000 -0.00012 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00011 -0.00004 0.00006 -0.00001 0.00001 0.00000 -0.00002 0.00005 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-0.00029 -0.00026 0.00000 0.00008 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00013 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00020 -0.00004 0.00003 0.00004 -0.00001 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00006 0.00003 -0.00014 0.00004 0.00000 0.00000 0.00003 -0.00004 -0.00002 0.00005 0.00009 0.00004 0.00003 -0.00002 -0.00022 -0.00002 0.00007 -0.00002 -0.00001 0.00000 -0.00003 -0.00004 -0.00004 0.00008 -0.00009 -0.00001 0.00009 -0.00002 0.00008 -0.00005 0.00004 -0.00004 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00004 0.00003 0.00001 0.00002 -0.00006 -0.00004 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00049 -0.00062 -0.00215 -0.00223 -0.00225 0.00049 0.00059 0.00042 0.00050 0.00060 0.00043 0.00048 0.00058 0.00041 0.00000 0.00006 0.00003 0.00001 0.00007 0.00004 -0.00002 0.00004 0.00001 0.00078 0.00093 0.00075 0.00073 0.00088 0.00069 0.00085 0.00100 0.00082 0.00026 0.00029 0.00029 0.00022 0.00025 0.00025 0.00025 0.00028 0.00028 0.00145 0.00132 0.00127 0.00114 0.00152 0.00139 -0.00033 -0.00027 -0.00025 -0.00019 -0.00023 -0.00017 -0.00011 -0.00005 -0.00017 -0.00012 0.00078 0.00079 0.00071 0.00073 0.00074 0.00066 -0.00023 -0.00026 -0.00022 -0.00018 -0.00020 -0.00016 2.64378 2.85556 2.36932 2.91805 2.92148 2.09829 2.09869 2.91636 2.09077 2.09396 2.91754 2.09589 2.09558 2.87469 2.08746 2.09767 2.09096 2.09115 2.08911 2.83217 2.09086 2.08372 2.57936 2.07671 2.87187 2.86917 2.09400 2.09377 2.08491 2.09388 2.08206 2.09274 2.02033 1.96965 1.91621 1.91025 1.90504 1.90437 1.85474 1.96110 1.92148 1.91324 1.90259 1.90910 1.85317 1.97076 1.90499 1.90399 1.91291 1.91322 1.85430 1.97113 1.95163 1.91318 1.89979 1.87078 1.85181 1.93703 1.93745 1.94615 1.87793 1.88118 1.88131 2.14715 1.93121 2.20470 1.87245 1.86924 1.88181 1.96324 1.98753 1.88443 2.21769 1.99879 2.06664 2.10142 2.18207 1.99967 1.93804 1.93189 1.95351 1.86007 1.88824 1.88874 1.92987 1.98253 1.92234 1.88162 1.85992 1.88274 -0.03530 3.09007 -2.87674 -0.76520 1.25890 3.12659 -1.03244 0.99995 0.99720 3.12135 -1.12944 -1.03234 1.09182 3.12421 3.13123 -1.01979 0.99939 -1.01629 1.11588 3.13506 1.00366 3.13582 -1.12819 3.02918 -1.10403 0.94459 0.89429 3.04427 -1.19029 -1.12502 1.02496 3.07358 -1.04756 1.04009 3.13808 3.10792 -1.08762 1.01037 1.07910 -3.11644 -1.01845 2.72642 -0.43205 0.54796 -2.61052 -1.44787 1.67684 -2.08652 1.06808 2.14556 -0.98303 -0.00567 -3.13425 -3.11338 0.02016 0.01476 -3.13489 2.12247 -2.09838 0.01022 -1.01187 1.05047 -3.12412 -2.01024 0.10785 2.22185 1.12371 -3.04138 -0.92739 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.007329 0.000890 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.279936e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 12 12 13 13 13 8 9 8 4 5 14 15 6 16 17 7 18 19 8 20 21 22 23 24 10 25 26 11 27 12 13 28 29 30 31 32 33 1.399 1.5111 1.2538 1.5442 1.546 1.1104 1.1106 1.5433 1.1064 1.1081 1.5439 1.1091 1.1089 1.5212 1.1046 1.11 1.1065 1.1066 1.1055 1.4987 1.1064 1.1027 1.3649 1.0989 1.5197 1.5183 1.1081 1.108 1.1033 1.108 1.1018 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 7 7 18 4 4 4 8 8 20 5 5 5 22 22 23 1 1 2 1 1 1 10 10 25 9 9 11 10 10 12 11 11 11 28 28 29 11 11 11 31 31 32 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 5 14 15 14 15 15 6 16 17 16 17 17 7 18 19 18 19 19 8 20 21 20 21 21 22 23 24 23 24 24 2 6 6 10 25 26 25 26 26 11 27 27 12 13 13 28 29 30 29 30 30 31 32 33 32 33 33 115.7679 112.8549 109.7891 109.4469 109.151 109.1129 106.2699 112.3599 110.0934 109.6193 109.007 109.3819 106.1868 112.914 109.148 109.0912 109.6001 109.6216 106.245 112.9343 111.8148 109.6149 108.8484 107.1888 106.1135 110.9847 111.0036 111.5072 107.5982 107.7842 107.7924 123.0249 110.6525 126.3154 107.2882 107.1003 107.8145 112.4863 113.8728 107.973 127.0618 114.5242 118.41 120.4002 125.0239 114.5744 111.0392 110.6919 111.9258 106.5737 108.187 108.2199 110.5758 113.5897 110.141 107.809 106.5658 107.8721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 8 8 8 5 5 5 14 14 14 15 15 15 4 4 4 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 4 4 20 20 21 21 1 1 25 25 26 26 9 9 27 27 10 10 10 13 13 13 10 10 10 12 12 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 8 8 9 9 9 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 2 6 10 25 26 6 16 17 6 16 17 6 16 17 7 18 19 7 18 19 7 18 19 8 20 21 8 20 21 8 20 21 22 23 24 22 23 24 22 23 24 1 2 1 2 1 2 11 27 11 27 11 27 12 13 12 13 28 29 30 28 29 30 31 32 33 31 32 -1.9948 177.0832 -164.7016 -43.7149 72.2589 179.1123 -59.1881 57.2693 57.1063 178.8059 -64.7366 -59.1762 62.5234 178.9808 179.4061 -58.4334 57.2589 -58.2295 63.931 179.6233 57.5062 179.6667 -64.6409 173.5141 -63.3096 54.0784 51.1972 174.3735 -68.2385 -64.5079 58.6684 176.0564 -60.0356 59.5765 179.7821 178.0581 -62.3299 57.8757 61.8133 -178.5746 -58.369 156.1295 -24.8299 31.3229 -149.6366 -83.044 95.9966 -119.5295 61.2123 122.9457 -56.3125 -0.3115 -179.5697 -178.377 1.1579 0.8558 -179.6093 121.5635 -120.2735 0.5448 -58.0177 60.1453 -179.0364 -115.1648 6.1942 127.3152 64.3941 -174.2469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.306596 0.000000 4.888188 4.368807 0.000000 3.716483 2.849224 1.531852 0.000000 6.203489 5.243640 1.528766 2.525668 0.000000 2.344570 2.432662 2.544307 1.528570 3.895804 0.000000 7.406675 6.688251 2.520489 3.879550 1.520476 5.064007 0.000000 1.366113 1.223314 3.901066 2.539086 5.064691 1.512822 6.380982 0.000000 1.431142 2.715595 6.200081 4.899995 7.423522 3.678298 8.706216 2.366106 0.000000 2.390766 4.189636 7.256026 6.103182 8.591884 4.719688 9.771545 3.651337 1.496543 0.000000 3.511647 5.188795 8.319681 7.179579 9.663983 5.796380 10.834809 4.729674 2.557728 1.346408 0.000000 4.717376 6.595299 9.427827 8.400517 10.837560 6.944878 11.920046 6.026255 3.914487 2.475510 1.506175 0.000000 4.162074 5.376269 8.761651 7.551726 10.017521 6.301022 11.247604 5.140978 3.143388 2.533512 1.502462 2.526239 0.000000 5.039057 4.788114 1.096647 2.162608 2.161574 2.787114 2.767172 4.194081 6.392055 7.345373 8.294003 9.358064 8.667711 0.000000 4.987975 4.802592 1.096763 2.159968 2.159840 2.764771 2.738929 4.181563 6.340510 7.269796 8.401786 9.397009 9.019967 1.765230 0.000000 3.998445 2.799193 2.162671 1.097347 2.739928 2.155594 4.148454 2.771544 5.027578 6.301031 7.466327 8.702425 7.898142 3.068135 2.517265 0.000000 4.035627 2.765046 2.161136 1.097335 2.758689 2.158111 4.179201 2.768918 5.069671 6.361666 7.318876 8.632104 7.471244 2.503538 3.065333 1.758027 0.000000 6.420950 5.223582 2.162462 2.772046 1.096159 4.200756 2.147589 5.206160 7.559990 8.799394 9.789643 11.038676 9.979129 2.500253 3.067172 3.085690 2.551618 0.000000 6.359402 5.201130 2.163212 2.745619 1.096183 4.168959 2.144843 5.169341 7.490070 8.714743 9.859744 11.053899 10.262225 3.068938 2.519156 2.502278 3.074651 1.764861 0.000000 2.601275 3.101900 2.779835 2.158462 4.201003 1.095915 5.209882 2.123192 3.956748 4.817685 5.722785 6.813413 6.136497 2.572788 3.096209 3.061666 2.503652 4.402288 4.717245 0.000000 2.546282 3.126576 2.781454 2.154755 4.185481 1.095992 5.184177 2.125152 3.902833 4.740290 5.916794 6.909366 6.658554 3.134926 2.550416 2.491345 3.060737 4.731763 4.355816 1.782401 0.000000 7.502945 6.998229 2.783209 4.191913 2.168749 5.209735 1.094733 6.582134 8.833673 9.812230 10.930152 11.929959 11.481327 3.137038 2.548741 4.357767 4.731628 3.066172 2.500177 5.423122 5.096498 0.000000 7.555698 7.016592 2.781372 4.209884 2.168551 5.235214 1.094668 6.611974 8.894074 9.888130 10.866819 11.915592 11.228182 2.577391 3.092047 4.720091 4.409114 2.505013 3.064101 5.149188 5.422346 1.774695 0.000000 8.318227 7.388583 3.471158 4.679000 2.159247 5.985681 1.094464 7.216124 9.568749 10.699550 11.769350 12.898591 12.131200 3.766306 3.745994 4.813490 4.847311 2.473890 2.472301 6.182143 6.153018 1.771958 1.772110 0.000000 2.064692 2.706278 6.427066 5.065208 7.545488 4.014797 8.873927 2.649131 1.096563 2.115614 3.229843 4.474881 3.867609 6.791782 6.508366 4.951710 5.299002 7.729143 7.451446 4.543539 4.126114 8.955162 9.189834 9.682077 0.000000 2.062927 2.631765 6.440805 5.070614 7.572817 4.007097 8.913025 2.608140 1.092441 2.169089 2.753759 4.248102 2.767806 6.568114 6.754909 5.262294 5.001576 7.550731 7.684439 4.175774 4.487825 9.168575 9.057246 9.726145 1.774284 0.000000 2.690863 4.669727 7.313824 6.277763 8.690505 4.853199 9.788047 3.988784 2.179989 1.089625 2.090828 2.637430 3.496107 7.451733 7.163147 6.417206 6.709420 9.028292 8.773248 5.020305 4.622802 9.706793 9.939059 10.744843 2.502925 3.098051 0.000000 5.544950 7.237818 10.355105 9.254307 11.729590 7.838991 12.862956 6.804282 4.549783 3.190677 2.146717 1.094886 2.788904 10.328731 10.343541 9.489745 9.446707 11.903782 11.896357 7.768769 7.826454 12.886212 12.893179 13.819465 4.956212 4.784540 3.393997 0.000000 5.167313 7.118876 9.659467 8.728279 11.099754 7.253335 12.113593 6.468014 4.551712 3.190714 2.146799 1.094941 2.788504 9.465932 9.655175 9.151152 8.922262 11.271950 11.416386 6.957748 7.259776 12.147285 12.010402 13.114923 5.273230 4.783768 3.396264 1.777590 0.000000 4.743987 6.768419 9.327642 8.380553 10.765821 6.895209 11.786745 6.095651 4.101771 2.608222 2.174382 1.095189 3.482911 9.306409 9.170271 8.632692 8.747337 11.073723 10.944177 6.829568 6.687141 11.696911 11.818432 12.785975 4.542004 4.681400 2.296933 1.767520 1.767559 0.000000 5.067248 6.114798 9.735774 8.469652 10.955466 7.258698 12.225474 6.011631 3.886263 3.235870 2.140638 2.782083 1.095370 9.690173 9.993270 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AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332659 0.000000 4.950623 4.436114 0.000000 3.739096 2.939997 1.544177 0.000000 6.275533 5.376445 1.545988 2.574683 0.000000 2.402627 2.478962 2.565077 1.543339 3.949105 0.000000 7.520282 6.822538 2.575338 3.954642 1.543907 5.140404 0.000000 1.399027 1.253806 3.923728 2.554547 5.127222 1.521215 6.464001 0.000000 1.511050 2.757002 6.328881 4.991578 7.563994 3.803663 8.887764 2.465477 0.000000 2.423938 4.197892 7.351308 6.158737 8.698854 4.795959 9.921404 3.700093 1.498729 0.000000 3.534428 5.301359 8.413057 7.221904 9.733992 5.904239 10.957043 4.835252 2.564180 1.364941 0.000000 4.756338 6.677336 9.532994 8.456055 10.926886 7.046564 12.060733 6.117187 3.937940 2.504411 1.519740 0.000000 4.165212 5.608088 8.837950 7.564790 10.026058 6.439529 11.318766 5.303895 3.140021 2.558718 1.518294 2.556172 0.000000 5.025698 4.976970 1.110365 2.185951 2.179285 2.791994 2.803347 4.243250 6.481544 7.357022 8.318502 9.358376 8.730370 0.000000 5.165374 4.719475 1.110582 2.181695 2.178952 2.803094 2.797138 4.181800 6.547043 7.484936 8.636672 9.668063 9.231477 1.776870 0.000000 4.089050 2.667165 2.186885 1.106387 2.822592 2.172146 4.257090 2.729934 5.140693 6.422762 7.558374 8.839126 7.908912 3.103682 2.536686 0.000000 3.934797 3.104433 2.182056 1.108077 2.800847 2.178254 4.245915 2.839729 5.076901 6.297740 7.217496 8.526677 7.339158 2.550332 3.097990 1.770720 0.000000 6.390013 5.472576 2.178311 2.803465 1.109104 4.233638 2.182336 5.274475 7.618658 8.793330 9.725050 10.974406 9.851794 2.530489 3.092937 3.151243 2.572500 0.000000 6.493930 5.230532 2.177445 2.793255 1.108931 4.235813 2.182484 5.217859 7.666901 8.894084 9.991701 11.233654 10.290528 3.092420 2.533940 2.585942 3.107471 1.774251 0.000000 2.468313 3.286900 2.869409 2.206612 4.297155 1.104626 5.337575 2.149427 3.961608 4.722745 5.679847 6.731646 6.188982 2.647439 3.219344 3.104268 2.533597 4.464533 4.821581 0.000000 2.826708 3.014374 2.765449 2.182717 4.223321 1.110028 5.227619 2.131733 4.182260 5.008566 6.222671 7.224109 6.976394 3.061563 2.543120 2.560877 3.095472 4.755875 4.436919 1.770024 0.000000 7.701506 7.039445 2.843891 4.277087 2.198071 5.302115 1.106486 6.658859 9.080355 10.059635 11.168499 12.208500 11.665021 3.170403 2.612193 4.473187 4.809438 3.108524 2.546919 5.575069 5.154788 0.000000 7.609262 7.220121 2.840643 4.281224 2.198392 5.296079 1.106593 6.700201 9.035662 9.965524 10.924512 11.963672 11.273574 2.615306 3.155647 4.822904 4.478781 2.550395 3.108923 5.262119 5.428430 1.785846 0.000000 8.438746 7.558180 3.538810 4.772689 2.203927 6.080665 1.105512 7.321341 9.757787 10.856479 11.879462 13.030554 12.165609 3.818078 3.815243 4.947905 4.929430 2.528817 2.532167 6.318780 6.225587 1.787092 1.787272 0.000000 2.119124 2.504068 6.483701 5.110223 7.660819 4.028649 9.012208 2.599169 1.106434 2.176883 3.312856 4.574402 3.938783 6.807458 6.595490 5.027395 5.318324 7.802111 7.610148 4.452297 4.250708 9.126893 9.285220 9.852296 0.000000 2.125709 2.871185 6.576548 5.155954 7.679391 4.190436 9.071771 2.813934 1.102666 2.190821 2.768791 4.277933 2.760601 6.720347 6.958652 5.307883 5.007547 7.579340 7.782773 4.308848 4.794450 9.386014 9.213906 9.871488 1.786895 0.000000 2.733274 4.565296 7.404241 6.340293 8.827400 4.879760 9.959001 3.964276 2.195713 1.098947 2.120868 2.679096 3.535087 7.412558 7.379124 6.591381 6.655034 9.051151 9.018356 4.829902 4.847935 9.980682 10.005382 10.941100 2.562418 3.130175 0.000000 5.614921 7.343756 10.487307 9.342195 11.852154 7.967804 13.033401 6.924601 4.591460 3.245512 2.178683 1.108105 2.821472 10.362288 10.628786 9.653469 9.385173 11.879886 12.106556 7.721561 8.156191 13.187351 12.973315 13.984434 5.091025 4.822217 3.468336 0.000000 5.201106 7.265391 9.759903 8.769198 11.153672 7.373169 12.226337 6.589708 4.593892 3.234304 2.174196 1.107966 2.832146 9.462988 9.948996 9.270001 8.775074 11.149119 11.558821 6.900577 7.606506 12.419267 12.031004 13.201638 5.381497 4.835527 3.446335 1.776488 0.000000 4.791086 6.765447 9.439655 8.449542 10.891568 6.968536 11.958654 6.138860 4.123752 2.626950 2.186102 1.103290 3.514215 9.280632 9.449512 8.812942 8.660259 11.048462 11.185532 6.688227 6.975816 12.008231 11.874235 12.965493 4.628859 4.712052 2.326719 1.791177 1.791436 0.000000 5.055160 6.272428 9.788462 8.458405 10.944582 7.366377 12.278359 6.128895 3.836651 3.248614 2.171509 2.863084 1.108037 9.741453 10.168580 8.711085 8.228022 10.763695 11.143358 7.200801 7.878533 12.618869 12.279192 13.103708 4.425205 3.420768 4.153817 2.682324 3.258202 3.858064 0.000000 3.733799 4.861791 8.176353 6.840036 9.268415 5.864282 10.614837 4.677921 2.755983 2.747104 2.204094 3.524362 1.101785 8.126249 8.651881 7.147400 6.519362 9.030502 9.497660 5.686020 6.522754 11.019595 10.613786 11.408343 3.559373 2.040325 3.835578 3.862206 3.821319 4.371470 1.785620 0.000000 4.730245 6.345491 9.165759 7.987813 10.352613 6.873186 11.581167 5.905661 3.966922 3.307233 2.165536 2.770529 1.107431 8.929981 9.612165 8.456134 7.694665 10.120921 10.720068 6.455734 7.453357 11.974690 11.433925 12.432181 4.882106 3.581717 4.189233 3.093919 2.592651 3.797910 1.775913 1.785847 0.000000 2.4019493 0.1844794 0.1801717 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= 161 161 161 161 161 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 5901 LenP2D= 18942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.438343896399 -580.478202446985 -0.039858550586 -580.703265560165 -0.225063113180 -579.737682393548 0.965583166616 -580.724656067018 -0.986973673470 -580.826581658511 -0.101925591493 -580.828637755848 -0.002056097337 -580.829020936446 -0.000383180598 -580.829065477988 -0.000044541542 -580.829070674247 -0.000005196259 -580.829192037381 -0.000121363134 -580.829192156844 -0.000000119463 -580.829192124437 0.000000032407 -580.829192193913 -0.000000069475 -580.829192200356 -0.000000006443 -580.829192200488 -0.000000000133 -580.829192200509 -0.000000000020 -580.829192201 17 5.786313183314e+02 -2.875264258942e+03 9.547911079083e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.73003617e-01 6.25175275e-01 -1.20615155e-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 8 8 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 1 -0.004480978 0.022643419 -0.001262855 0.005492683 -0.043988047 0.000446430 0.004315058 -0.008938623 0.001713380 0.002228383 0.000490534 -0.001103790 0.000403233 0.005154558 -0.000411853 -0.005340023 -0.005146917 -0.000751800 -0.006349298 -0.001141526 -0.000451091 -0.026566648 0.034916039 -0.000210506 0.032277990 -0.012117339 0.003904155 -0.011843779 0.001920719 0.005113854 0.005648384 0.001070507 -0.004278746 -0.001755855 0.000537393 0.003652211 -0.003059621 -0.001881649 -0.000064777 0.000129498 0.005200608 -0.006532897 -0.000697920 0.006209577 0.005651050 -0.000919687 -0.004158312 0.004607530 -0.000034487 -0.004816492 -0.003901854 0.001133082 -0.006035123 -0.005074778 0.000906996 -0.005400197 0.005846582 0.002153017 0.007651412 -0.003308314 0.002468652 0.007706752 0.002293402 -0.000645190 0.005200523 0.005087653 -0.000384112 0.004805060 -0.005698392 -0.008040196 -0.001287085 -0.000325061 -0.003159442 -0.007353235 0.004974998 0.002008317 -0.006515943 -0.004364327 -0.001191521 0.004528400 0.005036603 0.008643362 -0.001846836 -0.000441127 0.003751896 0.004058236 -0.006417141 -0.002079243 0.002803872 0.004468205 0.007395725 -0.003128424 -0.001013710 -0.005865213 -0.004653217 -0.000628506 0.003456940 0.003511357 -0.006554527 0.043988047 0.008617212 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -580.838633693716 -580.838748663394 -0.000114969678 -580.838748772169 -0.000000108775 -580.839059161340 -0.000310389171 -580.839057768545 0.000001392795 -580.839059572937 -0.000001804392 -580.839059527079 0.000000045858 -580.839059586310 -0.000000059230 -580.839059586932 -0.000000000622 -580.839059586976 -0.000000000045 -580.839059586991 -0.000000000015 -580.839059587 11 5.778084486014e+02 -2.852701506628e+03 9.440964137339e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.795989 -18.752679 -10.019326 -9.950276 -9.920381 -9.906896 -9.897890 -9.895254 -9.892940 -9.890081 -9.887650 -9.887055 -9.878235 -0.995780 -0.918899 -0.744029 -0.728201 -0.694650 -0.671072 -0.629368 -0.624424 -0.583426 -0.545594 -0.512911 -0.492502 -0.473340 -0.437015 -0.434161 -0.422078 -0.406232 -0.399344 -0.388354 -0.384745 -0.373454 -0.363362 -0.359259 -0.344188 -0.343956 -0.333085 -0.324763 -0.320888 -0.313073 -0.305329 -0.292663 -0.288750 -0.283717 -0.276314 -0.273759 -0.250314 -0.226287 -0.208639 -0.037734 -0.025894 0.070497 0.083035 0.088733 0.092884 0.101537 0.109501 0.112268 0.122225 0.129486 0.137145 0.143103 0.146978 0.152610 0.157094 0.161378 0.171204 0.173577 0.179772 0.181669 0.186756 0.191211 0.193725 0.201845 0.204575 0.211330 0.217879 0.224327 0.231220 0.238795 0.242749 0.250001 0.263642 0.265505 0.270816 0.277687 0.280464 0.292877 0.302799 0.314166 0.327699 0.330772 0.335523 0.339407 0.347345 0.359182 0.367725 0.369999 0.380176 0.394968 0.405528 0.416905 0.434389 0.441864 0.455378 0.472255 0.477238 0.492583 0.496254 0.501367 0.512794 0.534989 0.550220 0.598611 0.638885 0.681078 0.699205 0.706638 0.742398 0.772271 0.836459 0.855516 0.859757 0.868191 0.879732 0.893138 0.925018 0.930291 0.955731 0.986902 0.992197 0.998356 1.013757 1.018745 1.035088 1.046813 1.067946 1.083270 1.085612 1.106952 1.122875 1.136329 1.140746 1.157589 1.183765 1.186825 1.219463 1.225652 1.297022 1.314456 1.352362 1.364102 1.479702 1.658188 1.745298 22.382420 22.405014 22.525288 22.568690 22.592158 22.600316 22.638777 22.644681 22.670301 22.679132 22.730799 41.512577 41.551910 29.115741 29.117180 15.957149 15.958482 15.958298 15.955892 15.955402 15.956137 15.956341 15.958154 15.958469 15.958809 15.957743 2.485585 2.814086 1.485082 1.369896 1.446064 1.499251 1.355054 1.472898 1.576302 1.494296 1.216704 1.761262 1.319062 1.264920 1.216780 0.977707 1.559323 1.055317 0.977368 1.638239 1.181264 1.193484 1.205360 1.012416 1.200092 1.153356 1.330725 1.353711 1.349978 1.544005 1.748773 1.156940 1.267318 1.495370 1.035462 2.273634 1.959233 1.694114 2.231213 1.641663 1.819843 1.140701 1.064105 1.038524 1.104007 1.055146 1.108983 1.125956 1.074903 1.221362 1.124079 1.210450 1.201372 1.146694 1.118193 0.992823 1.319071 1.083055 0.837265 1.274367 1.323380 1.535447 1.545940 1.473807 1.407038 1.289253 1.155761 1.392777 1.391183 1.474295 1.326862 1.446437 1.216792 1.442904 1.292269 1.583183 1.736328 1.101872 1.252143 1.094010 1.495068 1.652351 1.555549 1.640256 1.762982 2.400701 1.692592 1.675003 1.548433 1.758674 1.750605 2.402026 2.050634 2.048375 1.301377 2.053178 2.095507 2.324930 2.513404 3.167678 2.339028 2.224297 2.550320 2.086848 2.231461 2.324185 2.213750 2.411615 2.373354 2.925413 2.839068 3.031768 2.748497 2.928371 2.884513 2.927278 2.997924 3.109828 3.012248 3.029606 3.045645 2.743475 2.675844 2.720629 2.604113 2.618915 2.600806 2.575660 2.578818 2.586310 2.622146 2.595965 2.738481 2.628188 2.553520 2.816686 2.696610 2.671530 2.677383 2.743988 2.835272 2.805304 5.048655 5.298746 57.409124 57.406808 57.413641 57.401604 57.409195 57.380000 57.394537 57.398706 57.380964 57.371064 57.392703 105.850326 105.841363 5.778084486014D+02 PT3312.600S 2017-09-15T22:24:35.000+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 O O 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 H -0.221320 -0.217802 -0.345839 -0.371092 -0.366604 -0.526607 -0.700913 0.225663 -0.340494 -0.343467 0.401658 -0.783122 -0.792602 0.191099 0.187809 0.211584 0.214735 0.203401 0.202459 0.242002 0.240645 0.211162 0.211211 0.218550 0.227051 0.227001 0.231899 0.220154 0.222426 0.234367 0.225957 0.232163 0.226864 0.00000 -9.90690 -9.89789 -9.89525 -9.89294 -9.89008 -9.88765 -9.88706 -9.87824 -0.99578 -0.91890 -0.74403 -0.72820 -0.69465 -0.67107 -0.62937 -0.62442 -0.58343 -0.54559 -0.51291 -0.49250 -0.47334 -0.43701 -0.43416 -0.42208 -0.40623 -0.39934 -0.38835 -0.38475 -0.37345 -0.36336 -0.35926 -0.34419 -0.34396 -0.33309 -0.32476 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-0.36711 0.40807 -0.09859 -0.10473 -0.24492 -0.03361 0.08411 -0.06226 0.13952 0.22211 0.05722 0.03451 0.14057 -0.22662 -0.31464 -0.71273 0.31765 -0.35071 -0.14343 0.10059 -0.08022 0.02753 0.22325 -0.28991 -0.20806 0.03577 0.68699 0.03022 0.05900 0.14642 -0.39027 0.52753 0.29353 0.04933 -0.11211 -0.03262 -0.08956 -0.00012 0.08864 0.90048 0.42060 -0.04847 -0.08391 0.20017 -0.06111 -1.54019 0.39642 0.06586 0.03991 0.55669 -0.57900 -0.71886 0.10277 0.16279 0.06982 0.07126 -1.12702 -0.66721 -1.05756 0.06539 -0.27230 0.16881 0.21542 -0.49755 -0.50606 -0.03959 0.59730 -0.31049 -0.00979 0.00256 -0.16877 -0.00442 -0.05269 -0.00394 -0.00384 0.01913 -0.00806 -0.07737 -0.02455 -0.10477 -0.00250 0.00291 -0.01982 -0.01087 0.00029 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13247 0.85919 0.95633 0.90064 0.96882 1.18703 1.24246 0.15485 0.40272 0.45776 1.13253 0.85916 0.97637 0.85508 1.30734 1.04971 1.01950 0.45610 0.22439 0.36808 1.17431 0.81425 0.72485 0.61183 0.86049 0.87827 0.91192 0.04065 0.13848 0.18268 1.17429 0.81427 0.72401 0.61671 0.84418 0.88807 0.92723 0.04957 0.12069 0.20951 1.17431 0.81429 0.72449 0.60777 0.85287 0.88094 0.91586 0.05170 0.13842 0.19489 1.17424 0.81416 0.72549 0.65330 0.86301 0.89299 0.92946 0.08430 0.15698 0.21917 1.17426 0.81436 0.72499 0.68437 0.88726 0.89579 0.91598 0.17342 0.19222 0.23107 1.17469 0.81392 0.80784 0.25745 0.84621 0.85535 0.72006 0.03651 0.07075 0.16683 1.17441 0.81412 0.74690 0.65392 0.74172 0.87515 0.97354 0.05317 0.10498 0.20493 1.17439 0.81410 0.74950 0.49598 0.87257 0.85636 0.87574 0.08499 0.19252 0.19457 1.17452 0.81412 0.76183 0.36285 0.87884 0.82019 0.83129 -0.00624 -0.01661 -0.02115 1.17422 0.81432 0.72565 0.72628 0.90006 0.89668 0.92596 0.19182 0.18190 0.24259 1.17420 0.81431 0.72356 0.73046 0.92784 0.90666 0.89349 0.24191 0.19072 0.18330 0.51361 0.29963 0.51320 0.30220 0.51098 0.26472 0.51293 0.28472 0.51391 0.28984 0.51386 0.28771 0.50860 0.24624 0.50589 0.25936 0.51089 0.27958 0.51088 0.28005 0.51128 0.27195 0.50889 0.25469 0.51524 0.26072 0.51495 0.25628 0.50704 0.27421 0.50694 0.27113 0.51132 0.25662 0.50647 0.26773 0.51302 0.25805 0.50715 0.26960 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 O O 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 H -0.262277 -0.248288 -0.337723 -0.368526 -0.355535 -0.513108 -0.693725 0.250386 -0.342834 -0.310718 0.400376 -0.779501 -0.786463 0.186758 0.184598 0.224304 0.202348 0.196246 0.198425 0.245161 0.234757 0.209532 0.209076 0.216762 0.236418 0.224043 0.228771 0.218754 0.221934 0.232058 0.225804 0.228939 0.223250 0.00000 5.81773661e-01 6.19535247e-01 -3.33329783e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4787 1.5747 -0.8472 2.3204 -66.7365 -86.1168 -79.5897 -1.7255 -1.6824 3.6151 10.7445 -8.6358 -2.1087 -1.7255 -1.6824 3.6151 80.7252 -0.8297 -4.6152 13.9160 -4.1482 -12.4710 8.2733 1.0292 -7.0021 0.4975 -7353.8256 -473.2994 -312.5289 86.6134 -55.2618 15.4929 27.0709 16.0307 17.6105 -1342.3922 -1307.0925 -124.7229 15.8359 11.1139 9.9297 0 -580.8390596 6.747E-9 1.016E-5 7.9882712,-6.4205312,-1.56774,-1.2828676,-1.2508305,2.6877107 C01 [X(C11H20O2)] 0.5817737 0.6195352 -0.3333298 @ -0.000006843 0.000019689 -0.000010150 0.000008753 0.000017963 -0.000005391 0.000002931 -0.000010938 -0.000001344 0.000023220 0.000034102 0.000023147 0.000000524 0.000008555 0.000004097 -0.000029300 -0.000043646 -0.000028259 0.000009871 -0.000006621 -0.000000245 0.000001162 -0.000031073 0.000001205 -0.000000590 -0.000004318 0.000011369 -0.000003843 -0.000003033 -0.000016839 0.000000614 0.000010876 0.000010368 -0.000000444 -0.000008474 -0.000000769 0.000000353 -0.000001662 -0.000006756 -0.000004266 0.000000515 0.000003141 -0.000000239 0.000000332 -0.000000340 -0.000002690 -0.000006651 -0.000007310 -0.000000072 -0.000009057 0.000003479 0.000001238 -0.000001686 0.000003587 -0.000000752 -0.000004644 0.000000116 0.000000507 0.000015382 0.000013430 0.000005102 0.000013609 0.000004899 -0.000000623 -0.000001219 0.000001426 -0.000006510 -0.000003877 0.000004054 0.000000157 -0.000002955 0.000005057 0.000006017 -0.000001807 -0.000003836 -0.000000281 0.000000800 0.000006028 -0.000001011 -0.000000251 -0.000000430 -0.000002513 0.000005522 -0.000005226 -0.000003878 0.000006557 -0.000001769 0.000002915 0.000001116 -0.000004956 -0.000002005 0.000003210 -0.000000439 0.000003305 0.000002751 -0.000001996 -0.000000808 0.000000933 0.000000652 164.11649999999997 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000173534 EM64L-G09RevD.01 15-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C11H20O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13103.inp" -scrdir="/scratch/" chk=000173534-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 000173534 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 16 16 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 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 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 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 (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| 0.000185 0.000052 0.111228 0.030076 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.131356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 749.9575848296 170 392 170 51 51 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 33 33 33 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 0 164.11649999999997 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.332659 0.000000 4.950623 4.436115 0.000000 3.739096 2.939997 1.544177 0.000000 6.275533 5.376445 1.545988 2.574682 0.000000 2.402627 2.478962 2.565078 1.543339 3.949105 0.000000 7.520283 6.822538 2.575338 3.954641 1.543907 5.140404 0.000000 1.399028 1.253806 3.923728 2.554548 5.127221 1.521214 6.464001 0.000000 1.511050 2.757001 6.328881 4.991578 7.563993 3.803662 8.887763 2.465477 0.000000 2.423938 4.197892 7.351308 6.158738 8.698854 4.795959 9.921404 3.700093 1.498730 0.000000 3.534428 5.301359 8.413057 7.221905 9.733992 5.904239 10.957043 4.835252 2.564180 1.364941 0.000000 4.756338 6.677336 9.532994 8.456056 10.926886 7.046563 12.060732 6.117187 3.937940 2.504410 1.519739 0.000000 4.165212 5.608088 8.837950 7.564791 10.026058 6.439529 11.318767 5.303895 3.140021 2.558717 1.518294 2.556171 0.000000 5.025698 4.976970 1.110365 2.185951 2.179286 2.791994 2.803348 4.243250 6.481544 7.357021 8.318502 9.358375 8.730370 0.000000 5.165374 4.719476 1.110582 2.181694 2.178952 2.803095 2.797138 4.181799 6.547043 7.484936 8.636672 9.668063 9.231477 1.776870 0.000000 4.089050 2.667165 2.186885 1.106387 2.822592 2.172146 4.257091 2.729934 5.140693 6.422762 7.558374 8.839125 7.908912 3.103683 2.536686 0.000000 3.934797 3.104433 2.182056 1.108078 2.800847 2.178254 4.245915 2.839728 5.076901 6.297741 7.217497 8.526677 7.339159 2.550332 3.097990 1.770720 0.000000 6.390014 5.472577 2.178312 2.803465 1.109104 4.233638 2.182336 5.274475 7.618658 8.793331 9.725050 10.974406 9.851795 2.530489 3.092937 3.151244 2.572500 0.000000 6.493930 5.230533 2.177445 2.793254 1.108931 4.235813 2.182484 5.217859 7.666901 8.894084 9.991701 11.233653 10.290529 3.092420 2.533940 2.585943 3.107471 1.774251 0.000000 2.468314 3.286901 2.869408 2.206613 4.297155 1.104626 5.337574 2.149427 3.961608 4.722746 5.679848 6.731646 6.188982 2.647438 3.219343 3.104268 2.533597 4.464532 4.821581 0.000000 2.826709 3.014374 2.765449 2.182717 4.223321 1.110028 5.227619 2.131733 4.182259 5.008566 6.222671 7.224108 6.976393 3.061563 2.543120 2.560877 3.095472 4.755875 4.436919 1.770024 0.000000 7.701507 7.039445 2.843891 4.277086 2.198071 5.302116 1.106486 6.658859 9.080355 10.059635 11.168500 12.208500 11.665021 3.170404 2.612193 4.473187 4.809438 3.108523 2.546919 5.575068 5.154788 0.000000 7.609263 7.220122 2.840644 4.281224 2.198392 5.296080 1.106593 6.700201 9.035662 9.965524 10.924512 11.963672 11.273575 2.615307 3.155647 4.822905 4.478782 2.550394 3.108923 5.262119 5.428431 1.785846 0.000000 8.438746 7.558180 3.538811 4.772688 2.203928 6.080665 1.105513 7.321341 9.757787 10.856480 11.879463 13.030554 12.165609 3.818078 3.815244 4.947905 4.929430 2.528816 2.532167 6.318780 6.225588 1.787092 1.787272 0.000000 2.119124 2.504068 6.483702 5.110223 7.660819 4.028648 9.012208 2.599169 1.106435 2.176883 3.312856 4.574402 3.938783 6.807458 6.595490 5.027395 5.318324 7.802112 7.610148 4.452298 4.250707 9.126893 9.285220 9.852296 0.000000 2.125709 2.871184 6.576548 5.155954 7.679391 4.190435 9.071770 2.813934 1.102666 2.190822 2.768792 4.277933 2.760602 6.720346 6.958651 5.307882 5.007547 7.579340 7.782773 4.308849 4.794450 9.386014 9.213906 9.871488 1.786895 0.000000 2.733274 4.565296 7.404241 6.340293 8.827400 4.879760 9.959001 3.964277 2.195714 1.098947 2.120868 2.679095 3.535086 7.412558 7.379124 6.591381 6.655034 9.051152 9.018356 4.829903 4.847935 9.980682 10.005383 10.941100 2.562418 3.130175 0.000000 5.614920 7.343755 10.487307 9.342195 11.852153 7.967803 13.033400 6.924601 4.591460 3.245511 2.178683 1.108105 2.821471 10.362287 10.628785 9.653468 9.385173 11.879886 12.106556 7.721561 8.156190 13.187350 12.973315 13.984434 5.091024 4.822217 3.468335 0.000000 5.201106 7.265390 9.759903 8.769198 11.153671 7.373169 12.226336 6.589708 4.593892 3.234304 2.174195 1.107966 2.832146 9.462987 9.948996 9.270001 8.775074 11.149119 11.558821 6.900578 7.606506 12.419267 12.031005 13.201639 5.381496 4.835527 3.446335 1.776487 0.000000 4.791086 6.765448 9.439655 8.449543 10.891568 6.968536 11.958654 6.138861 4.123753 2.626951 2.186102 1.103290 3.514215 9.280632 9.449512 8.812942 8.660260 11.048462 11.185532 6.688227 6.975816 12.008231 11.874235 12.965494 4.628859 4.712053 2.326719 1.791177 1.791436 0.000000 5.055160 6.272428 9.788462 8.458406 10.944582 7.366376 12.278359 6.128896 3.836651 3.248614 2.171510 2.863085 1.108037 9.741452 10.168581 8.711085 8.228022 10.763695 11.143358 7.200802 7.878533 12.618869 12.279192 13.103709 4.425206 3.420769 4.153817 2.682324 3.258202 3.858064 0.000000 3.733798 4.861790 8.176353 6.840036 9.268414 5.864281 10.614836 4.677921 2.755983 2.747103 2.204094 3.524362 1.101786 8.126248 8.651881 7.147400 6.519361 9.030502 9.497659 5.686020 6.522753 11.019594 10.613785 11.408343 3.559373 2.040325 3.835577 3.862206 3.821319 4.371470 1.785620 0.000000 4.730245 6.345491 9.165759 7.987814 10.352613 6.873186 11.581167 5.905662 3.966922 3.307233 2.165536 2.770529 1.107432 8.929981 9.612165 8.456135 7.694665 10.120922 10.720068 6.455735 7.453357 11.974691 11.433926 12.432182 4.882106 3.581718 4.189234 3.093919 2.592652 3.797911 1.775913 1.785847 0.000000 C11H20O2 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 0 164.11649999999997 AuxInfo=1/0/N:7,12,13,5,3,4,6,10,9,11,8,2,1/E:(2,3)/CRV:8.3,10.3,11.3,12.1/rA:33OO1CCCCCC3CC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s6;s1;s9;s10;s11;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s9;s9;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.4019493 0.1844794 0.1801717 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= 7021 NPrTT= 34786 LenC2= 5901 LenP2D= 18942. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 2.24D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 160 160 160 160 160 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.467133320250 -580.470100219121 -0.002966898871 -580.686454479134 -0.216354260013 -579.891735390213 0.794719088921 -580.769713524593 -0.877978134379 -580.835484898178 -0.065771373585 -580.838418882954 -0.002933984776 -580.839015832779 -0.000596949826 -580.839055360279 -0.000039527499 -580.839060598533 -0.000005238254 -580.838998559212 0.000062039321 -580.838998676738 -0.000000117526 -580.838998646661 0.000000030077 -580.838998721571 -0.000000074910 -580.838998729739 -0.000000008167 -580.838998730053 -0.000000000314 -580.838998730073 -0.000000000020 -580.838998730063 0.000000000010 -580.838998730 18 5.778085742424e+02 -2.852701688470e+03 9.440965306677e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108150072. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.07D-15 1.00D-09 XBig12= 1.85D+02 8.32D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.07D-15 1.00D-09 XBig12= 7.53D+01 3.47D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 1.28D-01 4.74D-02. 99 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 3.47D-05 6.09D-04. 42 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 1.90D-09 3.16D-06. 3 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 9.02D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.683 -9.330 109.416 10.303 1.786 104.061 238.867 -24.289 196.659 28.780 -2.462 175.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1193.500S 2017-09-15T22:29:40.000+02:00 -18.79599 -18.75268 -10.01932 -9.95028 -9.92038 -9.90689 -9.89789 -9.89525 -9.89294 -9.89008 -9.88765 -9.88705 -9.87823 -0.99578 -0.91890 -0.74403 -0.72820 -0.69465 -0.67107 -0.62937 -0.62442 -0.58343 -0.54559 -0.51291 -0.49250 -0.47334 -0.43701 -0.43416 -0.42207 -0.40623 -0.39934 -0.38836 -0.38474 -0.37345 -0.36336 -0.35926 -0.34419 -0.34395 -0.33309 -0.32476 -0.32089 -0.31307 -0.30533 -0.29266 -0.28875 -0.28371 -0.27631 -0.27376 -0.25031 -0.22629 -0.20864 -0.03773 -0.02590 0.07051 0.08304 0.08873 0.09288 0.10154 0.10950 0.11227 0.12222 0.12949 0.13715 0.14311 0.14699 0.15262 0.15711 0.16138 0.17120 0.17359 0.17978 0.18167 0.18676 0.19121 0.19373 0.20185 0.20458 0.21133 0.21788 0.22433 0.23122 0.23880 0.24276 0.25001 0.26365 0.26550 0.27082 0.27769 0.28048 0.29289 0.30280 0.31417 0.32770 0.33077 0.33551 0.33940 0.34734 0.35919 0.36773 0.36998 0.38013 0.39498 0.40552 0.41689 0.43439 0.44185 0.45538 0.47226 0.47724 0.49260 0.49627 0.50138 0.51279 0.53500 0.55022 0.59861 0.63889 0.68110 0.69921 0.70664 0.74242 0.77227 0.83645 0.85552 0.85976 0.86818 0.87972 0.89314 0.92502 0.93029 0.95573 0.98690 0.99221 0.99835 1.01376 1.01875 1.03508 1.04681 1.06795 1.08326 1.08561 1.10695 1.12288 1.13632 1.14075 1.15759 1.18376 1.18683 1.21946 1.22564 1.29703 1.31447 1.35237 1.36410 1.47970 1.65821 1.74530 22.38241 22.40502 22.52530 22.56868 22.59217 22.60031 22.63878 22.64468 22.67031 22.67914 22.73079 41.51258 41.55191 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 O O 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 H -0.262284 -0.248345 -0.337686 -0.368521 -0.355439 -0.513051 -0.693743 0.250488 -0.342919 -0.310668 0.400381 -0.779520 -0.786351 0.186740 0.184578 0.224284 0.202344 0.196222 0.198400 0.245145 0.234723 0.209526 0.209069 0.216763 0.236422 0.224053 0.228753 0.218751 0.221947 0.232056 0.225756 0.228923 0.223202 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.262284 -0.248345 0.033632 0.058107 0.039183 -0.033183 -0.058385 0.250488 0.117556 -0.081915 0.400381 -0.106766 -0.108470 0.00000 5.81620328e-01 -6.86402262e-01 1.55411860e-01 1.83682896e+02 -9.32970548e+00 1.09415513e+02 1.03028008e+01 1.78577643e+00 1.04060703e+02 -11.8958 -7.0286 0.0006 0.0008 0.0009 1.5805 12.4086 18.6154 28.2621 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.2999 17.5719 27.3784 39.9028 49.5258 97.4542 103.7567 113.5280 117.1978 164.2317 173.8631 189.3673 230.3386 235.5851 254.5497 291.6194 348.3360 392.3835 405.8635 447.3397 490.3324 516.0356 570.4935 678.2255 723.9524 751.9583 777.5329 818.1849 837.7508 878.2145 885.8763 917.0193 947.9597 953.8835 970.8739 992.7058 1011.4896 1039.5912 1064.0023 1075.0378 1084.0080 1094.6744 1113.3239 1137.4747 1143.4408 1185.9256 1198.0172 1233.1895 1241.2646 1254.4450 1284.2751 1289.0904 1305.7623 1325.2025 1349.9149 1358.5695 1372.1144 1387.7829 1390.2802 1400.6722 1442.1052 1454.0062 1459.4051 1464.5445 1469.7880 1471.3577 1472.1184 1476.7846 1480.0322 1480.7668 1488.3294 1634.0546 1697.7010 2952.0769 2962.8218 2968.7794 2970.6590 2971.7332 2976.4473 2988.8895 2993.9347 3006.9876 3022.5388 3035.7126 3040.8734 3043.3709 3065.8714 3069.6568 3071.5938 3076.3456 3084.6130 3096.6864 3109.4078 3.4001 4.1594 2.0885 3.1552 3.1323 2.4307 1.9755 2.0427 1.1656 2.4367 1.6374 2.9489 1.1171 3.0610 4.3235 2.3563 3.1367 2.7901 2.7297 2.5485 2.9026 2.8650 3.1445 4.7112 1.0862 1.1909 2.6018 2.3034 1.3199 2.4199 2.6958 2.8259 1.3903 1.2423 1.8355 1.2596 4.0117 1.7683 2.9045 2.1765 1.6903 1.8664 2.2314 2.5691 2.3549 1.2758 1.5427 1.8270 1.3344 1.2663 1.0680 1.1326 1.3517 1.3941 1.5683 1.6682 1.5352 1.2173 1.3087 1.2216 1.0846 1.0515 1.0631 1.0689 1.0715 1.0782 1.0464 1.0431 1.0718 1.0844 1.0879 9.8889 6.4193 1.0589 1.0373 1.0585 1.0386 1.0370 1.0657 1.0664 1.0926 1.0604 1.1017 1.0968 1.0963 1.0979 1.0995 1.1003 1.0992 1.1018 1.0989 1.0956 1.0913 0.0003 0.0008 0.0009 0.0030 0.0045 0.0136 0.0125 0.0155 0.0094 0.0387 0.0292 0.0623 0.0349 0.1001 0.1651 0.1181 0.2242 0.2531 0.2649 0.3005 0.4112 0.4495 0.6030 1.2768 0.3354 0.3967 0.9268 0.9085 0.5458 1.0997 1.2465 1.4001 0.7361 0.6660 1.0194 0.7313 2.4182 1.1260 1.9373 1.4820 1.1702 1.3177 1.6296 1.9584 1.8140 1.0572 1.3045 1.6370 1.2113 1.1741 1.0378 1.1089 1.3579 1.4424 1.6838 1.8141 1.7030 1.3813 1.4903 1.4120 1.3290 1.3098 1.3340 1.3508 1.3638 1.3752 1.3361 1.3403 1.3832 1.4009 1.4199 15.5573 10.9008 5.4370 5.3651 5.4964 5.4002 5.3958 5.5628 5.6131 5.7702 5.6491 5.9300 5.9554 5.9728 5.9912 6.0889 6.1087 6.1105 6.1436 6.1601 6.1903 6.2164 0.5864 0.6321 0.2661 0.5540 0.5178 0.1852 0.1722 0.0831 0.1837 4.1507 2.1980 0.8858 0.0009 1.2117 14.6196 2.5007 0.3661 2.1232 3.0006 3.3160 16.8189 5.3313 0.9874 2.6678 14.0518 0.3640 6.9492 5.4837 2.2939 12.4158 89.9466 35.1391 0.4589 2.1189 9.1619 8.2998 38.3342 35.2432 19.6164 28.7597 4.8490 110.7144 4.8536 160.4846 111.8393 5.5056 4.1089 7.3065 44.2667 9.3032 0.1575 2.0956 37.9624 2.1336 10.2480 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