Gaussian 09 GINC-KIMIK2110 CBGUSER 000005634 EM64L-G09RevD.01 14-Apr-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:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24349.inp" -scrdir="/scratch/" chk=000005634.chk nprocshared=8 mem=21GB #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 000005634 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 8 8 8 9 9 9 10 10 10 11 11 13 13 12 33 12 4 5 14 15 6 16 17 8 18 19 7 20 21 9 24 25 10 22 23 11 26 27 12 28 29 13 30 31 32 1.3563 0.9809 1.2241 1.531 1.5326 1.097 1.097 1.5322 1.0971 1.0968 1.5321 1.0971 1.097 1.5317 1.097 1.0973 1.5335 1.0969 1.0969 1.5264 1.0974 1.0972 1.5042 1.0972 1.0973 1.5081 1.0955 1.0957 1.338 1.0884 1.085 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 7 7 20 6 6 6 9 9 24 5 5 5 10 10 22 7 7 7 11 11 26 8 8 8 12 12 28 9 9 13 1 1 2 11 11 31 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 33 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 9 24 25 24 25 25 10 22 23 22 23 23 11 26 27 26 27 27 12 28 29 28 29 29 13 30 30 2 10 10 31 32 32 111.9151 113.2447 109.2343 109.0995 109.1544 109.1032 106.8022 113.2906 108.9734 109.3396 109.1592 109.0836 106.7886 113.2908 109.2382 108.9423 109.1148 109.2396 106.8108 113.3825 109.1494 108.8185 109.4061 109.0964 106.7745 111.0973 109.1612 109.1247 109.7967 110.1434 107.4365 112.3798 109.3683 109.2469 109.4213 109.7483 106.5023 116.593 109.0898 108.7887 107.758 107.5497 106.6214 112.4303 109.8128 109.6099 107.9559 108.0574 108.892 127.4966 115.2058 117.297 123.3904 112.6378 123.9713 120.0869 122.4743 117.4388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 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 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 5 5 5 22 22 22 23 23 23 7 7 26 26 27 27 8 8 28 28 29 29 9 9 30 30 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 2 10 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 13 30 13 30 1 2 1 2 1 2 31 32 31 32 0.0974 179.8314 179.51 -58.7653 57.6177 -58.6144 63.1104 179.4934 57.7969 179.5217 -64.0954 -178.9314 -57.0724 59.2633 59.1482 -178.9928 -62.6571 -57.2205 64.6386 -179.0258 176.9352 -60.8337 55.3405 55.3145 177.5456 -66.2802 -61.0295 61.2016 177.3758 -177.2783 -55.5484 60.6613 60.7937 -177.4765 -61.2667 -55.6395 66.0904 -177.6998 -177.1043 -55.8814 61.2638 60.8075 -177.9697 -60.8244 -55.6652 65.5576 -177.2971 -179.0102 58.7015 -57.241 60.1406 -62.1478 -178.0903 -57.9752 179.7365 63.794 -179.3077 -59.0945 60.49 58.9927 179.2059 -61.2097 -57.5323 62.6809 -177.7347 -2.7279 177.5587 120.2533 -59.4601 -125.1454 55.1412 -176.8265 2.9058 61.8925 -118.3753 -55.7305 124.0017 -179.8506 0.1081 -0.1424 179.8163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 198 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= 5792 LenP2D= 18843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.36D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00263 0.00321 0.00338 0.00341 0.00344 0.00366 0.00404 0.00449 0.01648 0.02249 0.02885 0.02992 0.03448 0.03456 0.03464 0.03482 0.03505 0.03576 0.03600 0.03672 0.04525 0.04766 0.04800 0.04801 0.04807 0.04812 0.04863 0.05124 0.05315 0.08286 0.08346 0.08384 0.08430 0.08440 0.08452 0.09511 0.10027 0.12157 0.12161 0.12243 0.12270 0.12279 0.12291 0.13273 0.13321 0.14825 0.15997 0.16029 0.16130 0.21585 0.21844 0.21898 0.21911 0.21924 0.21933 0.21975 0.22023 0.22864 0.23319 0.26959 0.29111 0.29217 0.29241 0.29297 0.29351 0.29619 0.30241 0.31431 0.33773 0.33885 0.33932 0.33971 0.33985 0.34004 0.34011 0.34014 0.34018 0.34021 0.34025 0.34027 0.34034 0.34056 0.34095 0.34289 0.34653 0.35070 0.35428 0.35698 0.41727 0.51780 0.61041 0.85402 RFO step: Lambda=-3.15654874D-09. 1 2 0.00029569 0.00000017 0.00000009 0.00000005 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 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.65902 1.88206 2.36245 2.91992 2.91987 2.09760 2.09755 2.92004 2.09807 2.09814 2.91833 2.09848 2.09843 2.92019 2.09824 2.09829 2.91444 2.09595 2.09603 2.91067 2.09171 2.09186 2.86716 2.10137 2.10137 2.86437 2.09367 2.09414 2.56561 2.08214 2.07117 2.07065 1.90245 1.97595 1.90764 1.90759 1.90736 1.90736 1.85396 1.97792 1.90752 1.90741 1.90654 1.90633 1.85404 1.97099 1.90519 1.90532 1.91216 1.91186 1.85469 1.97459 1.90687 1.90696 1.90871 1.90890 1.85390 1.96776 1.90819 1.90791 1.90967 1.90954 1.85751 1.95686 1.91796 1.91755 1.90922 1.90962 1.84953 2.02676 1.90667 1.90642 1.89157 1.89146 1.83087 1.97833 1.93995 1.93786 1.88137 1.87977 1.83995 2.21064 2.00744 2.06511 2.12265 1.93611 2.22443 2.11637 2.13220 2.03462 -0.00149 3.13896 3.14038 -1.01212 1.01005 -1.01231 1.11838 3.14055 1.00994 3.14062 -1.12039 3.14061 -1.01107 1.00941 1.00996 3.14146 -1.12125 -1.01200 1.11950 3.13998 -3.14049 -1.00975 1.01164 1.01146 -3.14098 -1.11959 -1.00956 1.12118 -3.14061 3.13982 -1.01611 1.01235 1.01224 3.13949 -1.11523 -1.01583 1.11142 3.13988 3.14065 -1.01424 1.01274 1.01094 3.13923 -1.11697 -1.01256 1.11572 -3.14048 -3.14001 0.99817 -0.99535 1.01572 -1.12929 -3.12280 -1.01302 3.12516 1.13164 3.13480 -1.02613 1.01618 1.00256 3.12482 -1.11606 -1.01638 1.10587 -3.13500 0.00144 -3.14029 2.15433 -0.98740 -2.15104 0.99042 3.12351 -0.01931 0.96877 -2.17405 -1.00876 2.13161 3.14139 -0.00028 -0.00007 3.14146 0.00003 0.00000 -0.00002 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 0.00000 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 -0.00001 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00004 0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00005 -0.00003 0.00000 0.00003 0.00002 -0.00006 -0.00005 0.00003 0.00004 0.00002 0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00004 0.00004 0.00008 0.00007 0.00009 0.00008 0.00008 0.00009 0.00010 0.00009 0.00010 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00013 -0.00014 -0.00015 -0.00014 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00006 0.00007 0.00007 -0.00007 -0.00008 -0.00009 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 -0.00009 0.00014 0.00014 0.00014 0.00014 0.00014 0.00014 0.00012 0.00013 0.00012 0.00018 0.00026 0.00020 0.00022 0.00030 0.00025 0.00021 0.00028 0.00023 0.00011 0.00012 0.00008 0.00013 0.00015 0.00010 0.00013 0.00014 0.00010 -0.00087 -0.00080 -0.00095 -0.00087 -0.00093 -0.00085 0.00031 0.00032 0.00036 0.00036 0.00029 0.00029 0.00010 0.00014 0.00003 0.00006 0.00000 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00004 -0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00003 -0.00006 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00006 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00005 0.00006 0.00006 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00007 0.00006 0.00006 0.00012 0.00011 0.00015 0.00011 0.00010 0.00014 0.00013 0.00011 0.00015 -0.00002 -0.00007 -0.00001 -0.00003 -0.00007 -0.00002 -0.00003 -0.00008 -0.00002 -0.00026 -0.00021 -0.00026 -0.00021 -0.00027 -0.00021 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00004 0.00007 0.00002 0.00002 -0.00004 0.00009 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00003 0.00002 0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00003 0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00002 0.00004 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00019 0.00030 0.00037 0.00035 0.00033 0.00040 0.00039 0.00033 0.00040 0.00038 0.00009 0.00006 0.00007 0.00010 0.00007 0.00008 0.00009 0.00006 0.00007 -0.00114 -0.00101 -0.00121 -0.00108 -0.00120 -0.00107 0.00024 0.00026 0.00030 0.00031 0.00024 0.00026 0.00017 0.00015 0.00004 0.00002 2.65911 1.88206 2.36242 2.91993 2.91987 2.09760 2.09755 2.92005 2.09806 2.09813 2.91833 2.09848 2.09843 2.92021 2.09824 2.09828 2.91444 2.09594 2.09602 2.91070 2.09171 2.09185 2.86718 2.10138 2.10134 2.86434 2.09366 2.09413 2.56561 2.08214 2.07117 2.07065 1.90239 1.97596 1.90765 1.90759 1.90736 1.90735 1.85396 1.97793 1.90751 1.90741 1.90653 1.90632 1.85404 1.97100 1.90518 1.90531 1.91216 1.91186 1.85468 1.97460 1.90687 1.90696 1.90872 1.90890 1.85390 1.96777 1.90815 1.90794 1.90969 1.90952 1.85752 1.95685 1.91796 1.91756 1.90922 1.90962 1.84953 2.02677 1.90663 1.90646 1.89154 1.89148 1.83089 1.97832 1.93991 1.93785 1.88137 1.87980 1.83999 2.21065 2.00744 2.06510 2.12265 1.93608 2.22446 2.11637 2.13220 2.03462 -0.00147 3.13900 3.14040 -1.01211 1.01006 -1.01229 1.11839 3.14056 1.00996 3.14064 -1.12038 3.14052 -1.01116 1.00932 1.00987 3.14137 -1.12134 -1.01209 1.11942 3.13989 -3.14046 -1.00971 1.01168 1.01150 -3.14094 -1.11955 -1.00951 1.12123 -3.14056 3.13978 -1.01617 1.01230 1.01219 3.13943 -1.11528 -1.01588 1.11136 3.13983 3.14085 -1.01405 1.01293 1.01114 3.13942 -1.11678 -1.01237 1.11591 -3.14029 -3.13972 0.99853 -0.99500 1.01605 -1.12889 -3.12241 -1.01269 3.12556 1.13203 3.13489 -1.02607 1.01625 1.00267 3.12489 -1.11598 -1.01629 1.10594 -3.13493 0.00030 -3.14130 2.15312 -0.98848 -2.15224 0.98935 3.12375 -0.01905 0.96906 -2.17374 -1.00852 2.13186 3.14156 -0.00012 -0.00002 3.14148 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000003 0.002081 0.000296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.243955e-09 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 8 8 8 9 9 9 10 10 10 11 11 13 13 12 33 12 4 5 14 15 6 16 17 8 18 19 7 20 21 9 24 25 10 22 23 11 26 27 12 28 29 13 30 31 32 1.4071 0.9959 1.2502 1.5452 1.5451 1.11 1.11 1.5452 1.1102 1.1103 1.5443 1.1105 1.1104 1.5453 1.1103 1.1104 1.5423 1.1091 1.1092 1.5403 1.1069 1.107 1.5172 1.112 1.112 1.5158 1.1079 1.1082 1.3577 1.1018 1.096 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 5 5 14 3 3 3 6 6 16 3 3 3 8 8 18 4 4 4 7 7 20 6 6 6 9 9 24 5 5 5 10 10 22 7 7 7 11 11 26 8 8 8 12 12 28 9 9 13 1 1 2 11 11 31 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 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 33 5 14 15 14 15 15 6 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 9 24 25 24 25 25 10 22 23 22 23 23 11 26 27 26 27 27 12 28 29 28 29 29 13 30 30 2 10 10 31 32 32 109.0026 113.2137 109.3 109.2966 109.284 109.2835 106.2243 113.3263 109.2927 109.2865 109.2367 109.2244 106.2287 112.9295 109.1593 109.1667 109.5585 109.5414 106.2656 113.1359 109.2558 109.261 109.3611 109.3721 106.2207 112.7445 109.3314 109.3149 109.416 109.4085 106.4275 112.1199 109.8911 109.8678 109.3902 109.4129 105.9701 116.1247 109.2441 109.2301 108.379 108.3729 104.9011 113.3499 111.1509 111.0315 107.7945 107.703 105.4216 126.6604 115.0177 118.3219 121.6186 110.931 127.4503 121.2591 122.1658 116.5751 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 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 4 20 20 20 21 21 21 6 6 6 24 24 24 25 25 25 5 5 5 22 22 22 23 23 23 7 7 26 26 27 27 8 8 28 28 29 29 9 9 30 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 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 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 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 2 10 6 16 17 6 16 17 6 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 10 22 23 10 22 23 10 22 23 9 24 25 9 24 25 9 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 13 30 13 30 13 30 1 2 1 2 1 2 31 32 31 -0.0854 179.8493 179.9306 -57.9901 57.8716 -58.0009 64.0784 179.9401 57.8652 179.9445 -64.1938 179.9439 -57.9303 57.8347 57.8665 179.9923 -64.2427 -57.9833 64.1425 179.9075 -179.937 -57.8546 57.9627 57.9525 -179.965 -64.1478 -57.8433 64.2391 -179.9437 179.8986 -58.2189 58.0035 57.9971 179.8796 -63.898 -58.2029 63.6797 179.902 179.9462 -58.1119 58.0257 57.9227 179.8646 -63.9979 -58.0156 63.9263 -179.9362 -179.9096 57.1907 -57.0293 58.1963 -64.7034 -178.9234 -58.0419 179.0584 64.8384 179.6111 -58.7928 58.2229 57.4427 179.0388 -63.9455 -58.2343 63.3618 -179.6225 0.0824 -179.9254 123.4338 -56.574 -123.2455 56.7467 178.9637 -1.1064 55.5063 -124.5638 -57.7979 122.132 179.9883 -0.0158 -0.0037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272775 0.000000 6.253732 5.235099 0.000000 7.482788 6.691739 1.530960 0.000000 4.925246 4.324864 1.532561 2.558232 0.000000 8.797748 7.748303 2.558628 1.532228 3.929836 0.000000 10.041639 9.164148 3.929338 2.560586 5.118428 1.531688 0.000000 3.729636 2.803300 2.559874 3.929285 1.532115 5.118358 6.453165 0.000000 11.316387 10.245133 5.083799 3.910172 6.426251 2.527553 1.533474 7.643428 0.000000 2.385099 2.415828 3.916249 5.099299 2.541257 6.437003 7.658969 1.526372 8.950011 0.000000 12.616771 11.658610 6.447307 5.141201 7.697200 3.911796 2.584400 8.997688 1.504158 10.236651 0.000000 1.356298 1.224136 5.081635 6.411305 3.887186 7.640205 8.956369 2.522106 10.164716 1.508148 11.511889 0.000000 12.896259 12.156062 6.926199 5.480730 8.000542 4.533115 3.021520 9.408515 2.550042 10.519238 1.337962 11.880309 0.000000 6.411410 5.223092 1.096967 2.157238 2.157617 2.788548 4.199808 2.792842 5.174218 4.193743 6.581830 5.202185 7.166410 0.000000 6.446800 5.179870 1.096951 2.155496 2.156948 2.780094 4.224752 2.777069 5.213985 4.211206 6.626792 5.202585 7.220378 1.761341 0.000000 7.554645 6.989857 2.153966 1.097074 2.785077 2.157466 2.764609 4.217741 4.174467 5.208740 5.250408 6.586355 5.419893 2.497045 3.057562 0.000000 7.580913 6.958202 2.158482 1.096823 2.781750 2.156308 2.807637 4.206945 4.231450 5.219122 5.312108 6.584678 5.493103 3.061887 2.506947 1.761168 0.000000 5.083254 4.738283 2.158776 2.776487 1.097078 4.206343 5.237994 2.156800 6.619039 2.784269 7.803714 4.178045 7.999213 3.061611 2.510734 3.098344 2.548729 0.000000 5.025333 4.763517 2.154905 2.788870 1.096989 4.217608 5.229936 2.158336 6.595981 2.745738 7.777155 4.160381 7.966715 2.493759 3.058376 2.565749 3.111863 1.761558 0.000000 8.952641 7.736726 2.805005 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4.732633 7.217587 7.219506 4.781814 4.784422 9.081507 9.079001 2.451599 2.446921 3.637886 3.636281 9.761900 9.755700 3.109731 1.864519 0.000000 0.995945 2.389956 7.086860 8.386121 5.813360 9.666668 10.961702 4.516322 12.236414 3.274650 13.550668 1.970896 13.812746 7.203897 7.202269 8.501904 8.499503 5.978618 5.981385 9.751212 9.754308 4.689753 4.688244 11.051216 11.047480 12.295806 12.291015 3.530685 3.540773 14.449652 14.862477 13.076425 0.000000 4.1177329 0.1380837 0.1345046 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= 158 158 158 158 158 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 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= 5765 LenP2D= 18741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.42D-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= 158 158 158 158 158 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.431605510186 -580.473378877966 -0.041773367780 -580.707934995852 -0.234556117886 -579.826852783803 0.881082212049 -580.735905423904 -0.909052640101 -580.827261912093 -0.091356488189 -580.828277595430 -0.001015683338 -580.828415526419 -0.000137930989 -580.828429046448 -0.000013520028 -580.828695073830 -0.000266027383 -580.828694747059 0.000000326771 -580.828695222299 -0.000000475241 -580.828695240387 -0.000000018088 -580.828695254434 -0.000000014047 -580.828695256388 -0.000000001955 -580.828695256428 -0.000000000040 -580.828695256441 -0.000000000013 -580.828695256 17 5.785230799253e+02 -2.810346937047e+03 9.224569708540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 2818572288 MDV= 2712824213 LenX= 2712824213 LenY= 2712794872 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. 1.04405391e-01 -4.06299862e-01 -2.61408812e-02 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 0.014857254 -0.028550372 -0.001550853 0.010333693 0.044223674 0.001320246 0.001084806 -0.002265148 0.001436349 -0.000171211 0.002261860 -0.000297540 0.001118469 0.001552393 -0.000636077 0.002148930 -0.003639273 -0.000893780 -0.000355517 0.005345477 -0.000764085 -0.003433817 0.001928115 0.000264577 -0.001863711 -0.007625484 0.002126300 -0.000623532 0.002052502 -0.000573362 0.003741131 0.011898227 -0.000911679 -0.027918159 -0.013971682 0.000215810 -0.003876680 -0.012405912 0.000514494 0.000308940 0.005129050 -0.006345225 0.000591193 0.006247461 0.005563098 -0.000783199 -0.006071217 -0.005716561 -0.000080482 -0.005422260 0.006498836 -0.000985545 -0.005473987 0.006484111 -0.000834249 -0.006391643 -0.005913337 0.000136820 0.005831338 0.005793499 0.000357085 0.005542874 -0.006293268 0.000768320 0.004513794 -0.004262808 0.001353736 0.004637337 0.003786215 -0.000790077 -0.005616726 -0.004959496 -0.001945640 -0.004831258 0.005486229 0.001821728 0.006509820 -0.006122748 0.001390592 0.007664085 0.004966732 0.000590543 -0.008253011 0.003402881 0.000770576 -0.008315422 -0.002750273 -0.005973304 0.007308666 -0.000402343 -0.006615109 -0.004429034 0.000070959 0.005207835 -0.006583858 0.000534171 0.009668580 0.007199614 -0.000071074 0.044223674 0.007789389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -580.835893135910 -580.835926075090 -0.000032939179 -580.835926217878 -0.000000142789 -580.835926164917 0.000000052961 -580.835926319185 -0.000000154267 -580.835926319445 -0.000000000261 -580.835926319514 -0.000000000069 -580.835926319513 0.000000000001 -580.835926320 8 5.777774023212e+02 -2.792821977630e+03 9.141462847705e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108248096. IVT= 107696 IEndB= 107696 NGot= 2818572288 MDV= 2712824213 LenX= 2712824213 LenY= 2712794872 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. (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 -18.809604 -18.767996 -10.038484 -9.917684 -9.901611 -9.896825 -9.895516 -9.893222 -9.889011 -9.888130 -9.888006 -9.887967 -9.884935 -1.015633 -0.935826 -0.739330 -0.728786 -0.706188 -0.675294 -0.639368 -0.601872 -0.565251 -0.532449 -0.516960 -0.513173 -0.476953 -0.443049 -0.439642 -0.423925 -0.412166 -0.409047 -0.402234 -0.378539 -0.374874 -0.367982 -0.350450 -0.347415 -0.334262 -0.332495 -0.318769 -0.310993 -0.300890 -0.294104 -0.291752 -0.280823 -0.280568 -0.275562 -0.274455 -0.262989 -0.233576 -0.218306 -0.051146 -0.015193 0.038245 0.078758 0.083654 0.089718 0.099585 0.107001 0.115355 0.129450 0.135952 0.136185 0.140840 0.152594 0.156779 0.158973 0.160552 0.170715 0.179033 0.180422 0.191793 0.192331 0.192552 0.196306 0.206214 0.209327 0.215132 0.229097 0.234463 0.238768 0.239639 0.247924 0.263615 0.275758 0.275935 0.291135 0.295323 0.302027 0.306271 0.308942 0.325458 0.328702 0.344386 0.357668 0.364550 0.365800 0.378875 0.385695 0.391564 0.394318 0.402933 0.436338 0.440369 0.443815 0.445374 0.462663 0.482496 0.499112 0.501690 0.510348 0.516509 0.540606 0.559326 0.567418 0.582222 0.603460 0.616571 0.651056 0.689320 0.707814 0.773963 0.804267 0.824143 0.842713 0.863793 0.880606 0.888006 0.897790 0.927490 0.941312 0.969233 0.972382 0.976100 0.998973 1.015735 1.017676 1.037843 1.055705 1.103223 1.107375 1.121174 1.133771 1.148301 1.163529 1.164476 1.175734 1.178071 1.223341 1.269167 1.273831 1.330960 1.392731 1.450389 1.542417 1.565187 1.677721 22.385945 22.426439 22.518270 22.562141 22.597151 22.630858 22.648535 22.668558 22.685858 22.694433 22.702219 41.452051 41.521381 29.116236 29.117236 15.957876 15.955912 15.957667 15.958034 15.957538 15.958098 15.958117 15.958784 15.957689 15.957601 15.956853 2.510614 2.858789 1.351144 1.380759 1.426721 1.475164 1.512337 1.533669 1.572333 1.586887 1.212175 1.336488 1.305106 1.643147 0.925861 0.894544 1.674719 1.561535 1.014797 1.198234 1.169082 1.218780 1.537552 1.229993 1.832925 1.384715 1.146441 1.279620 1.313529 1.110090 1.224451 1.241026 1.187048 2.038543 1.179088 1.542258 2.430881 1.080017 2.264810 1.288910 1.558348 1.091966 0.954743 1.050840 0.981599 1.102758 1.071734 1.061287 1.669518 1.236253 1.573802 1.219163 1.272146 1.412255 1.386116 1.089793 1.312180 1.256876 1.443795 1.062535 1.091015 1.351071 1.316090 1.268769 1.172756 1.353338 1.645011 1.641094 1.345746 1.329700 1.469636 1.376163 1.327197 1.183718 1.700335 1.092563 1.036464 1.375090 1.288679 1.356695 1.659588 1.646798 1.681944 1.389283 1.828434 2.003940 1.555832 1.968532 1.360983 2.421941 1.773566 2.410115 1.278471 2.283347 2.751325 1.146181 3.232263 2.610244 2.625888 1.175946 2.556024 1.850244 1.889259 2.606567 2.524347 2.601700 2.056653 2.331648 2.903934 2.586841 2.263405 3.033015 2.740790 2.900365 3.050379 2.969744 2.954493 3.067473 3.093842 3.109547 2.379053 3.043899 3.083025 3.037868 2.456610 2.619118 2.512182 2.623878 2.779409 2.572940 2.559968 2.553145 2.544548 2.568369 2.562461 2.642495 2.710221 2.856139 2.799126 2.797571 2.830741 3.102720 4.538416 5.154067 57.404768 57.400275 57.413252 57.414353 57.411192 57.404424 57.396685 57.382902 57.377687 57.373555 57.382850 105.854763 105.843189 5.777774023212D+02 PT1463.400S 2017-04-14T02:03:29.000+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 -0.394501 -0.218454 -0.392360 -0.394320 -0.378403 -0.384292 -0.384192 -0.382503 -0.419671 -0.500253 -0.086499 0.154666 -0.584079 0.200706 0.200231 0.196386 0.199295 0.196123 0.193258 0.197427 0.191217 0.218677 0.222900 0.201533 0.204962 0.211955 0.209571 0.250427 0.249021 0.202355 0.209972 0.230879 0.377966 0.00000 -9.89682 -9.89552 -9.89322 -9.88901 -9.88813 -9.88801 -9.88797 -9.88494 -1.01563 -0.93583 -0.73933 -0.72879 -0.70619 -0.67529 -0.63937 -0.60187 -0.56525 -0.53245 -0.51696 -0.51317 -0.47695 -0.44305 -0.43964 -0.42392 -0.41217 -0.40905 -0.40223 -0.37854 -0.37487 -0.36798 -0.35045 -0.34741 -0.33426 -0.33250 -0.31877 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0.19644 -0.13267 -1.24479 0.00106 0.00510 0.48964 -0.56793 -0.18409 -0.08908 1.55005 -0.48374 -0.31189 -0.12772 0.01647 0.00032 0.23145 0.17356 0.20120 0.02316 -0.44240 0.01711 -0.00840 -0.01428 0.21357 0.13563 0.01064 -0.00290 0.08495 0.13754 -0.29600 -0.17317 0.01814 -0.39591 0.25138 0.23569 -0.14895 0.08858 0.29351 0.01446 -0.01955 -0.03564 -0.02969 0.03043 0.03263 0.02733 0.03397 0.00645 -0.00349 -0.00389 -0.00722 0.00435 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 1.13238 0.85936 0.95495 0.89074 0.99074 1.18327 1.26704 0.20573 0.41504 0.51880 1.13255 0.85916 0.97813 0.85283 1.30295 1.05849 1.01253 0.44348 0.21745 0.37349 1.17431 0.81421 0.72335 0.62059 0.85804 0.87777 0.91667 0.04809 0.13909 0.21109 1.17431 0.81421 0.72342 0.61936 0.85899 0.87775 0.91495 0.04902 0.14390 0.20576 1.17430 0.81422 0.72284 0.62248 0.85902 0.87914 0.91478 0.04529 0.14062 0.19580 1.17430 0.81419 0.72233 0.62858 0.85924 0.87777 0.91505 0.04657 0.14250 0.19714 1.17429 0.81424 0.72324 0.61782 0.85627 0.88156 0.91994 0.05140 0.13407 0.19876 1.17428 0.81426 0.72321 0.61977 0.84686 0.88212 0.93222 0.04841 0.10886 0.22627 1.17428 0.81421 0.72618 0.63509 0.86407 0.89184 0.91433 0.03560 0.16873 0.19637 1.17424 0.81419 0.72692 0.63564 0.84984 0.90431 0.93448 0.06732 0.15170 0.22916 1.17452 0.81417 0.76061 0.47367 0.89875 0.93032 0.72941 0.04135 0.01491 0.24115 1.17473 0.81392 0.81088 0.24965 0.86931 0.83926 0.69859 0.10759 0.07460 0.19056 1.17444 0.81428 0.75263 0.58420 0.93216 0.92524 0.75601 0.21425 0.11734 0.29963 0.51353 0.29042 0.51355 0.29053 0.51370 0.29365 0.51368 0.29385 0.51363 0.29488 0.51364 0.29492 0.51351 0.29741 0.51351 0.29726 0.51217 0.26939 0.51228 0.27030 0.51319 0.28833 0.51318 0.28860 0.50937 0.28319 0.50936 0.28323 0.50595 0.24167 0.50582 0.24200 0.51593 0.28538 0.51267 0.28091 0.51506 0.26079 0.47357 0.15130 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 -0.418063 -0.231049 -0.383208 -0.381671 -0.368495 -0.377680 -0.371581 -0.376266 -0.420718 -0.487806 -0.078869 0.170899 -0.570177 0.196045 0.195925 0.192652 0.192474 0.191483 0.191443 0.189079 0.189232 0.218444 0.217412 0.198481 0.198222 0.207439 0.207416 0.252378 0.252177 0.198690 0.206421 0.224147 0.375123 0.00000 -7.76310162e-02 -3.97360428e-01 2.44461479e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1973 -1.0100 0.0621 1.0310 -82.6823 -85.6040 -81.4312 -9.6197 0.4907 0.3005 0.5569 -2.3648 1.8079 -9.6197 0.4907 0.3005 122.1384 0.4982 -0.8803 -28.4687 -14.3467 1.2127 27.8238 3.2141 0.0896 2.8960 -8343.2568 -409.3590 -136.1545 -229.1017 13.0873 11.2791 7.0439 0.6760 5.2917 -1785.0069 -1669.4129 -83.6708 9.4683 -1.0243 -8.8086 0 -580.8359263 7.321E-9 7.857E-6 0.4140087,-1.7581703,1.3441615,-7.1520111,0.3648581,0.2234289 C01 [X(C11H20O2)] -0.077631 -0.3973604 0.0244461 @ 0.000019773 -0.000020366 -0.000004052 -0.000003342 -0.000018372 0.000006527 0.000000482 0.000001489 0.000002223 0.000000525 -0.000001821 -0.000000879 0.000000990 -0.000000395 -0.000002038 0.000000437 0.000001442 0.000002992 -0.000001427 -0.000004372 0.000002879 -0.000002380 0.000008798 0.000000316 0.000000443 0.000002991 0.000009843 0.000009409 -0.000014517 -0.000003618 -0.000001935 -0.000003688 0.000007756 -0.000017050 0.000052711 -0.000003962 0.000000386 -0.000004496 -0.000007767 -0.000000397 0.000004047 0.000005899 -0.000000293 -0.000004148 0.000004848 -0.000000029 0.000004697 -0.000003716 0.000000481 -0.000004056 -0.000004786 0.000000267 -0.000002894 -0.000005861 0.000000398 0.000005554 -0.000005258 -0.000000017 -0.000006135 0.000006409 -0.000001250 0.000003110 0.000007349 -0.000000368 0.000004946 0.000004411 -0.000000901 -0.000002888 0.000003777 0.000002077 0.000003941 -0.000002700 -0.000001398 -0.000004720 -0.000003741 0.000000445 -0.000001534 0.000003618 -0.000001886 -0.000006096 0.000002660 0.000000264 0.000002009 -0.000007113 0.000000122 0.000008961 -0.000007326 -0.000000995 -0.000003356 0.000010114 0.000000442 -0.000003096 -0.000008125 0.000000534 -0.000002283 -0.000007502 -0.000003804 0.000004539 -0.000003173 164.11649999999997 AuxInfo=1/0/N:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000005634 EM64L-G09RevD.01 14-Apr-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:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25603.inp" -scrdir="/scratch/" chk=000005634-Freq.chk nprocshared=8 mem=21GB #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 000005634 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| 0.000055 0.000014 0.075349 0.010593 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.978361e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 720.0623729281 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:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321043 0.000000 6.319852 5.372713 0.000000 7.547635 6.841387 1.545156 0.000000 4.967567 4.447374 1.545127 2.580121 0.000000 8.883351 7.910866 2.581867 1.545219 3.963668 0.000000 10.126733 9.335671 3.963059 2.579161 5.159276 1.545299 0.000000 3.788730 2.917141 2.575192 3.958986 1.544314 5.157058 6.501966 0.000000 11.444343 10.459175 5.152730 3.954693 6.498370 2.570864 1.542256 7.727918 0.000000 2.408591 2.482926 3.943939 5.139143 2.559031 6.487827 7.718284 1.540258 9.042553 0.000000 12.722015 11.864959 6.509160 5.174619 7.754504 3.956395 2.596394 9.072034 1.517238 10.313481 0.000000 1.407093 1.250154 5.128395 6.468383 3.921387 7.710174 9.033847 2.553544 10.281007 1.515759 11.614439 0.000000 12.932634 12.308221 6.946334 5.474544 8.007132 4.554155 3.021447 9.433268 2.570030 10.540662 1.357660 11.925500 0.000000 6.510061 5.331994 1.110002 2.180220 2.179987 2.811661 4.252947 2.802218 5.272447 4.234777 6.681442 5.251277 7.233701 0.000000 6.505437 5.344997 1.109978 2.180159 2.179963 2.810537 4.251529 2.803120 5.270283 4.234300 6.678701 5.254543 7.230525 1.775566 0.000000 7.628306 7.120584 2.180309 1.110249 2.809366 2.179639 2.806879 4.248303 4.243637 5.257239 5.304220 6.643243 5.434806 2.535540 3.095810 0.000000 7.623241 7.129715 2.180259 1.110288 2.808357 2.179507 2.805843 4.248185 4.242320 5.255765 5.301942 6.644918 5.431399 3.095840 2.536191 1.776063 0.000000 5.084782 4.881245 2.178715 2.806875 1.110467 4.248771 5.273813 2.183172 6.674644 2.789018 7.837451 4.208873 7.975362 3.094667 2.533809 3.131717 2.577310 0.000000 5.091379 4.868131 2.178791 2.806231 1.110442 4.249109 5.274235 2.182932 6.675818 2.790372 7.839079 4.205689 7.977305 2.534608 3.094685 2.577735 3.129053 1.776789 0.000000 9.015950 7.891676 2.809971 2.179956 4.251172 1.110343 2.181390 5.274185 2.799340 6.667954 4.229861 7.794266 4.977180 3.134399 2.581493 3.095294 2.535205 4.440922 4.783583 0.000000 9.021155 7.884624 2.810907 2.180039 4.252545 1.110366 2.181551 5.275285 2.800255 6.669978 4.231475 7.793864 4.979520 2.583715 3.134074 2.534837 3.095282 4.784513 4.443076 1.776107 0.000000 4.090354 2.834881 2.813040 4.255359 2.184781 5.284823 6.691121 1.106883 7.817194 2.174771 9.205103 2.784876 9.654960 2.583950 3.134631 4.448998 4.789510 3.100463 2.543110 5.462474 5.167664 0.000000 4.084471 2.857734 2.811026 4.254455 2.184541 5.282549 6.689189 1.106963 7.814194 2.175124 9.201975 2.791359 9.652060 3.130279 2.582713 4.788822 4.449669 2.544539 3.100145 5.164201 5.460252 1.767709 0.000000 10.187806 9.542510 4.251713 2.809196 5.278610 2.180102 1.109127 6.682682 2.178527 7.798269 2.845943 9.160494 2.949748 4.445806 4.786327 2.579780 3.131171 5.454836 5.157510 3.096187 2.535901 6.816292 7.041545 0.000000 10.182155 9.547505 4.250348 2.808278 5.276519 2.179920 1.109170 6.680923 2.178461 7.795514 2.844695 9.159880 2.946627 4.786391 4.443470 3.131418 2.577619 5.154925 5.452626 2.535985 3.096196 7.041703 6.813677 1.776579 0.000000 11.542285 10.427920 5.261396 4.236287 6.670074 2.791575 2.178435 7.797212 1.111996 9.165077 2.145338 10.333769 3.277257 5.144118 5.437892 4.432799 4.772092 7.020070 6.794498 3.111851 2.560427 7.728052 7.923883 2.538647 3.095028 0.000000 11.535967 10.430774 5.258840 4.234651 6.667189 2.790086 2.178253 7.794227 1.111996 9.161423 2.145258 10.331738 3.276220 5.437388 5.139302 4.771787 4.430560 6.790350 7.018439 2.557831 3.110961 7.924500 7.721988 3.094915 2.539271 1.763242 0.000000 2.612531 3.181439 4.260763 5.287147 2.817918 6.695985 7.826314 2.198038 9.200811 1.107920 10.407170 2.133409 10.547783 4.794946 4.454606 5.465263 5.167863 2.590566 3.140530 6.820559 7.049294 3.104806 2.552833 7.948753 7.745471 9.452418 9.282216 0.000000 2.628864 3.168812 4.256912 5.280833 2.811721 6.691604 7.820745 2.196716 9.196781 1.108170 10.402701 2.132396 10.542359 4.454487 4.791169 5.162855 5.454845 3.129909 2.585160 7.043253 6.820350 2.554681 3.104305 7.742596 7.938630 9.283273 9.444993 1.763095 0.000000 13.646991 12.676822 7.370258 6.120635 8.688371 4.789009 3.573117 9.945196 2.220351 11.241309 1.101823 12.497493 2.115807 7.467092 7.464444 6.297416 6.295573 8.809778 8.811414 4.933073 4.934298 10.026050 10.022659 3.867658 3.867316 2.529102 2.530054 11.366457 11.362589 0.000000 13.971456 13.391318 8.035129 6.552355 9.067023 5.649095 4.117457 10.508470 3.558322 11.588167 2.142144 12.988096 1.096016 8.322040 8.318653 6.472388 6.468797 9.004527 9.006678 6.045893 6.048344 10.737477 10.734448 3.989729 3.986813 4.176425 4.175573 11.570523 11.565069 2.449348 0.000000 12.169319 11.701669 6.404373 4.876532 7.314819 4.233422 2.710269 8.794886 2.861586 9.803247 2.151242 11.231116 1.095739 6.782378 6.779187 4.736674 4.732633 7.217588 7.219507 4.781815 4.784423 9.081507 9.079002 2.451599 2.446922 3.637887 3.636281 9.761901 9.755701 3.109732 1.864518 0.000000 0.995945 2.389956 7.086860 8.386121 5.813360 9.666668 10.961702 4.516322 12.236414 3.274650 13.550668 1.970896 13.812747 7.203897 7.202268 8.501903 8.499504 5.978618 5.981385 9.751212 9.754308 4.689754 4.688243 11.051217 11.047480 12.295806 12.291015 3.530684 3.540773 14.449652 14.862477 13.076426 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:13,11,9,7,6,4,3,5,8,10,12,1,2/CRV:1.3,2.3,11.3,13.1/rA:33OO1CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s6;s5;s7;s8;s9;s1s2s10;s11;s3;s3;s4;s4;s5;s5;s6;s6;s8;s8;s7;s7;s9;s9;s10;s10;s11;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1177336 0.1380837 0.1345046 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= 5765 LenP2D= 18741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.42D-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= 158 158 158 158 158 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -580.456170013722 -580.473640996330 -0.017470982608 -580.700714501383 -0.227073505053 -579.702069576910 0.998644924473 -580.734732823888 -1.032663246978 -580.833295941009 -0.098563117122 -580.834706722234 -0.001410781225 -580.835472604467 -0.000765882234 -580.835487319784 -0.000014715316 -580.835935912154 -0.000448592371 -580.835935396268 0.000000515886 -580.835936128767 -0.000000732499 -580.835936146419 -0.000000017652 -580.835936157207 -0.000000010788 -580.835936158086 -0.000000000879 -580.835936158187 -0.000000000101 -580.835936158204 -0.000000000017 -580.835936158 17 5.777773707573e+02 -2.792821950599e+03 9.141462707557e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248384. IVT= 107984 IEndB= 107984 NGot= 2818572288 MDV= 2712823925 LenX= 2712823925 LenY= 2712794584 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= 2818571784 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= 1.75D+02 7.23D+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= 7.35D+01 1.75D+00. 99 vectors produced by pass 2 Test12= 6.07D-15 1.00D-09 XBig12= 2.65D-01 7.90D-02. 98 vectors produced by pass 3 Test12= 6.07D-15 1.00D-09 XBig12= 8.75D-05 1.39D-03. 40 vectors produced by pass 4 Test12= 6.07D-15 1.00D-09 XBig12= 6.21D-09 8.16D-06. 5 vectors produced by pass 5 Test12= 6.07D-15 1.00D-09 XBig12= 3.24D-13 7.49D-08. 1 vectors produced by pass 6 Test12= 6.07D-15 1.00D-09 XBig12= 1.49D-16 1.81D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 441 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.653 4.366 123.561 0.106 0.065 86.977 190.948 7.803 244.132 0.242 -0.108 149.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT908.500S 2017-04-14T02:05:38.000+02:00 -18.80960 -18.76800 -10.03848 -9.91768 -9.90161 -9.89683 -9.89552 -9.89322 -9.88901 -9.88813 -9.88801 -9.88797 -9.88494 -1.01563 -0.93583 -0.73933 -0.72879 -0.70619 -0.67529 -0.63937 -0.60187 -0.56525 -0.53245 -0.51696 -0.51317 -0.47695 -0.44305 -0.43964 -0.42392 -0.41217 -0.40905 -0.40223 -0.37854 -0.37487 -0.36798 -0.35045 -0.34741 -0.33426 -0.33250 -0.31877 -0.31099 -0.30089 -0.29410 -0.29175 -0.28082 -0.28057 -0.27556 -0.27445 -0.26299 -0.23358 -0.21831 -0.05115 -0.01519 0.03824 0.07876 0.08365 0.08972 0.09958 0.10700 0.11536 0.12945 0.13595 0.13618 0.14084 0.15259 0.15678 0.15897 0.16055 0.17072 0.17903 0.18042 0.19179 0.19233 0.19255 0.19631 0.20621 0.20933 0.21513 0.22910 0.23446 0.23877 0.23964 0.24792 0.26362 0.27576 0.27594 0.29113 0.29532 0.30203 0.30627 0.30894 0.32546 0.32870 0.34439 0.35767 0.36455 0.36580 0.37887 0.38569 0.39156 0.39432 0.40293 0.43634 0.44037 0.44382 0.44537 0.46266 0.48250 0.49911 0.50169 0.51035 0.51651 0.54060 0.55933 0.56742 0.58222 0.60346 0.61657 0.65106 0.68932 0.70781 0.77396 0.80426 0.82414 0.84271 0.86379 0.88061 0.88800 0.89779 0.92749 0.94131 0.96923 0.97238 0.97610 0.99897 1.01573 1.01768 1.03784 1.05570 1.10322 1.10738 1.12117 1.13377 1.14830 1.16353 1.16448 1.17573 1.17807 1.22334 1.26917 1.27383 1.33096 1.39273 1.45039 1.54242 1.56519 1.67772 22.38594 22.42644 22.51827 22.56214 22.59715 22.63086 22.64853 22.66856 22.68586 22.69443 22.70222 41.45205 41.52138 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 -0.418059 -0.231049 -0.383212 -0.381675 -0.368501 -0.377686 -0.371592 -0.376278 -0.420714 -0.487802 -0.078885 0.170893 -0.570167 0.196048 0.195927 0.192654 0.192477 0.191487 0.191445 0.189082 0.189236 0.218450 0.217414 0.198485 0.198225 0.207441 0.207416 0.252379 0.252178 0.198693 0.206420 0.224148 0.375123 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 -0.042936 -0.231049 0.008763 0.003456 0.014431 0.000631 0.025118 0.059586 -0.005857 0.016755 0.119809 0.170893 -0.139599 0.00000 -7.59557894e-02 -3.98396144e-01 6.51206599e-03 1.62652540e+02 4.36564463e+00 1.23561242e+02 1.06408410e-01 6.49880927e-02 8.69765751e+01 -0.0005 0.0004 0.0007 6.5870 8.0796 13.7144 23.3912 36.0326 39.2895 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 19.6951 30.3191 39.1794 58.0886 65.3440 94.3764 106.1336 113.1490 147.1975 152.7862 169.7019 171.3258 179.8999 273.9942 325.5866 396.5779 445.6750 494.4939 501.1152 552.3488 564.0929 588.9911 636.0839 722.1778 727.1668 746.0383 784.9386 849.3209 857.0831 903.6864 920.6072 935.6022 974.4626 999.8292 1000.3758 1007.6931 1016.3425 1042.0461 1064.6816 1077.6823 1081.6266 1093.7282 1106.6288 1119.5698 1126.3875 1202.3826 1208.4825 1236.4987 1239.7071 1259.2370 1269.2076 1283.1050 1284.9828 1289.7317 1296.9292 1299.1665 1299.4932 1326.0586 1352.1330 1359.5326 1366.5202 1374.2164 1424.7920 1438.0399 1454.0588 1462.4152 1462.9804 1466.5984 1474.0415 1482.7036 1488.2743 1660.0545 1669.4606 2941.6921 2950.1108 2952.0607 2953.6968 2962.4941 2969.7712 2976.6352 2985.1569 2986.4405 2992.1820 2995.4909 3006.7407 3025.3641 3032.1114 3042.0675 3061.6664 3077.7390 3102.8684 3199.6833 3511.2109 5.2965 4.0450 4.8471 1.9107 2.9817 4.5731 1.9003 2.2549 1.9075 2.0669 4.4770 1.6414 5.0726 3.9132 4.0562 3.8792 3.3019 3.3422 1.7897 1.2014 2.5927 4.6055 1.3264 1.0647 1.0995 1.1710 1.2730 1.3410 4.8572 3.3048 1.3102 1.3619 2.2433 2.6877 1.3959 1.0887 3.3505 2.5520 2.7259 2.4308 2.0954 2.3512 1.4888 1.3620 2.4449 1.5528 1.2827 1.3994 1.3319 1.4560 1.1833 1.0437 1.1067 1.4218 1.0999 1.1220 1.2472 1.4749 1.5655 1.7055 1.7331 1.8441 1.1921 1.0849 1.0787 1.0716 1.0734 1.0705 1.0942 1.0994 1.1007 4.4716 8.2246 1.0597 1.0589 1.0590 1.0594 1.0592 1.0587 1.0969 1.0970 1.0614 1.0996 1.0595 1.1028 1.1027 1.1012 1.1045 1.1031 1.0797 1.0721 1.1144 1.0639 0.0012 0.0022 0.0044 0.0038 0.0075 0.0240 0.0126 0.0170 0.0244 0.0284 0.0760 0.0284 0.0967 0.1731 0.2533 0.3595 0.3864 0.4815 0.2648 0.2160 0.4861 0.9413 0.3162 0.3272 0.3426 0.3840 0.4621 0.5699 2.1023 1.5901 0.6542 0.7024 1.2551 1.5830 0.8231 0.6513 2.0391 1.6327 1.8205 1.6634 1.4443 1.6572 1.0742 1.0058 1.8276 1.3227 1.1037 1.2606 1.2061 1.3603 1.1231 1.0124 1.0767 1.3935 1.0901 1.1157 1.2409 1.5281 1.6863 1.8573 1.9068 2.0519 1.4258 1.3219 1.3437 1.3503 1.3536 1.3567 1.4007 1.4240 1.4365 7.2604 13.5057 5.4031 5.4299 5.4377 5.4454 5.4772 5.5013 5.7261 5.7593 5.5773 5.8005 5.6013 5.8742 5.9464 5.9648 6.0220 6.0926 6.0258 6.0815 6.7221 7.7280 0.9189 0.1586 0.3507 0.1630 0.1221 0.3211 0.0953 0.0012 0.0219 0.0003 0.5946 0.1239 1.8633 0.3089 2.5554 8.6661 0.6748 22.7101 30.1001 19.3274 1.7177 15.3827 127.7938 19.1722 0.2427 4.2861 2.8516 0.2048 1.3878 2.9598 27.8605 46.2728 1.6253 75.7813 19.1450 17.8464 20.9446 146.3823 1.7132 13.6816 4.6126 19.5330 1.0449 0.1123 9.1945 0.1200 33.8815 0.1487 0.0091 3.7931 0.0289 0.0110 0.6506 19.6565 0.0227 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