Gaussian 09 GINC-KIMIK2025 CBGUSER 000287941 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18953.inp" -scrdir="/scratch/" chk=000287941.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000287941 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 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 3 9 4 10 4 5 12 6 13 7 14 15 8 16 17 8 18 19 20 21 10 11 22 23 24 25 1.4615 1.3948 1.4589 1.3905 1.5432 1.5258 1.1113 1.5262 1.1114 1.5364 1.1065 1.1076 1.5362 1.1066 1.1077 1.538 1.1079 1.1068 1.1079 1.1068 1.349 1.4833 1.0786 1.0987 1.1034 1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 10 2 2 9 9 9 9 23 23 24 1 2 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 10 10 10 11 11 11 11 11 11 9 10 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 11 11 9 22 22 23 24 25 24 25 25 112.8162 112.4825 108.3198 107.0019 106.4854 110.7847 111.3413 112.6268 108.2859 107.04 106.7219 110.6407 111.3039 112.5865 108.9231 110.3001 110.1738 110.9087 111.052 105.4565 108.9982 110.2267 110.1581 110.9168 111.0896 105.4194 112.4944 109.5773 109.4792 109.5814 109.5854 105.9096 112.5016 109.5711 109.484 109.5849 109.5803 105.9046 122.6377 110.0441 127.3001 123.5134 108.6984 127.768 111.8557 110.686 111.4586 107.3564 108.1535 107.116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 3 3 10 10 10 4 4 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 11 11 1 1 1 10 10 10 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 9 3 3 3 9 9 4 4 4 10 10 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 4 5 12 10 11 3 6 13 9 22 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 2 22 2 22 23 24 25 23 24 25 47.405 166.8855 -72.4477 -16.4637 164.9807 47.9648 167.2778 -71.9564 -17.0819 164.4397 -64.3221 178.66 52.686 178.6047 61.5869 -64.3871 52.4405 -64.5774 169.4486 -175.9004 62.1568 -53.8601 -58.0204 -179.9631 64.0199 67.4245 -54.5183 -170.5353 -175.7274 62.3178 -53.6016 -57.9441 -179.899 64.1816 67.3084 -54.6464 -170.5658 54.3627 -67.7963 176.4569 175.9358 53.7768 -61.97 -67.1442 170.6968 54.95 54.3805 -67.7833 176.4766 175.9168 53.7529 -61.9872 -67.1807 170.6554 54.9153 -53.7992 68.3569 -175.8407 68.3575 -169.4865 -53.6841 -175.8332 -53.6771 62.1253 -0.5103 177.6664 177.7839 -4.0394 126.4768 6.8059 -112.301 -51.9942 -171.665 69.228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4296 LenP2D= 15249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.43D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00523 0.00547 0.00689 0.01091 0.01772 0.01974 0.01993 0.02378 0.02530 0.03848 0.04035 0.04174 0.04547 0.04644 0.04805 0.04914 0.05314 0.05556 0.05792 0.06080 0.07203 0.07374 0.07419 0.07609 0.07921 0.07965 0.08100 0.08292 0.08524 0.10076 0.12026 0.13774 0.14807 0.15440 0.15872 0.16204 0.16832 0.16980 0.20732 0.21287 0.22667 0.24020 0.25262 0.27687 0.27875 0.28412 0.29431 0.31407 0.32410 0.32474 0.32825 0.32849 0.32857 0.32896 0.32911 0.32943 0.32970 0.33154 0.33425 0.33772 0.34008 0.35684 0.36209 0.36320 0.37027 0.40637 0.45123 0.53433 RFO step: Lambda=-2.40436349D-07. 1 2 3 0.00115736 0.00000113 0.00000000 0.00000073 0.00000031 0.00000031 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 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 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 2.80373 2.69211 2.79859 2.68034 2.91350 2.89540 2.10007 2.89567 2.10057 2.92878 2.08858 2.09345 2.92754 2.08849 2.09336 2.92907 2.09624 2.09036 2.09609 2.09033 2.57840 2.83689 2.05975 2.08448 2.09115 2.09006 1.97132 1.95651 1.91771 1.88903 1.88457 1.94277 1.88999 1.93897 1.91767 1.89036 1.88643 1.94392 1.88759 1.93712 1.92308 1.91046 1.89536 1.94124 1.92256 1.86988 1.92231 1.90965 1.89666 1.94140 1.92273 1.86987 1.94643 1.91024 1.91339 1.90582 1.92324 1.86279 1.94559 1.91054 1.91445 1.90586 1.92236 1.86315 2.13008 1.96126 2.19184 2.17409 1.95914 2.14992 1.93348 1.93085 1.93816 1.88930 1.89646 1.87375 0.78598 2.91068 -1.27199 -0.23608 2.90533 0.78121 2.90813 -1.27493 -0.23260 2.90074 -1.08230 3.10621 0.97311 3.10858 1.01391 -1.11919 0.97229 -1.12238 3.02771 -3.09371 1.04945 -0.98655 -0.98450 -3.12453 1.12265 1.12327 -1.01676 -3.05276 -3.09771 1.04628 -0.98999 -0.98698 -3.12617 1.12074 1.11726 -1.02194 -3.05821 0.96104 -1.14968 3.09588 3.08288 0.97216 -1.06547 -1.12972 3.04275 1.00512 0.96234 -1.14809 3.09624 3.08274 0.97230 -1.06655 -1.12965 3.04309 1.00424 -0.95863 1.15454 -3.08797 1.15467 -3.01535 -0.97467 -3.08780 -0.97463 1.06605 -0.06542 3.08530 3.07638 -0.05608 3.11667 1.02142 -1.05740 -0.02512 -2.12037 2.08400 0.00004 -0.00021 -0.00007 0.00012 0.00000 -0.00003 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00002 -0.00008 0.00001 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0.00000 0.00010 -0.00027 -0.00008 0.00022 0.00006 -0.00004 0.00003 0.00001 0.00006 0.00008 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00003 0.00002 -0.00002 0.00003 -0.00002 0.00004 0.00026 0.00001 0.00002 -0.00002 -0.00008 0.00006 -0.00023 -0.00002 -0.00005 -0.00003 0.00017 -0.00014 0.00006 -0.00007 0.00003 0.00009 0.00002 -0.00007 -0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00004 0.00005 0.00002 -0.00005 0.00002 0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00002 -0.00004 0.00006 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00016 0.00021 -0.00037 -0.00011 0.00013 -0.00001 -0.00007 -0.00023 0.00009 0.00001 -0.00003 0.00025 -0.00058 -0.00041 -0.00038 0.00078 0.00146 0.00079 0.00080 0.00086 -0.00064 -0.00043 -0.00025 -0.00026 -0.00022 -0.00029 -0.00030 -0.00026 -0.00038 -0.00038 -0.00034 0.00021 0.00022 0.00018 0.00026 0.00027 0.00023 0.00024 0.00025 0.00021 0.00021 0.00022 0.00019 0.00016 0.00017 0.00014 0.00008 0.00009 0.00006 -0.00008 0.00000 0.00002 -0.00011 -0.00004 -0.00002 -0.00008 0.00000 0.00002 0.00010 0.00012 0.00014 0.00006 0.00008 0.00009 0.00009 0.00011 0.00012 -0.00013 -0.00016 -0.00016 -0.00020 -0.00023 -0.00023 -0.00020 -0.00023 -0.00023 -0.00018 -0.00041 -0.00096 -0.00119 -0.00147 -0.00128 -0.00150 -0.00076 -0.00057 -0.00078 0.00018 -0.00042 -0.00018 0.00026 -0.00003 -0.00003 -0.00005 -0.00001 0.00001 -0.00008 0.00001 -0.00002 -0.00010 0.00001 -0.00001 0.00003 0.00003 -0.00003 0.00004 -0.00004 0.00007 -0.00002 -0.00010 -0.00005 -0.00004 0.00003 0.00010 -0.00049 0.00009 -0.00003 -0.00014 0.00005 0.00002 0.00000 0.00015 -0.00001 -0.00002 -0.00011 0.00004 -0.00004 -0.00010 0.00014 -0.00002 -0.00004 -0.00011 0.00015 -0.00011 0.00009 0.00001 0.00002 -0.00010 0.00011 -0.00024 0.00007 -0.00019 0.00024 0.00000 0.00014 -0.00019 0.00010 -0.00016 0.00019 -0.00005 0.00013 0.00038 -0.00008 -0.00030 -0.00016 0.00010 0.00007 -0.00037 -0.00012 0.00020 0.00007 0.00022 0.00001 -0.00142 -0.00132 -0.00142 0.00107 0.00055 0.00143 0.00137 0.00131 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0.00015 -0.00024 0.00003 -0.00016 0.00020 0.00006 0.00013 -0.00020 0.00008 -0.00015 0.00019 -0.00003 0.00012 0.00054 0.00012 -0.00066 -0.00027 0.00022 0.00005 -0.00043 -0.00035 0.00029 0.00008 0.00018 0.00026 -0.00200 -0.00173 -0.00180 0.00184 0.00201 0.00222 0.00217 0.00217 -0.00243 -0.00118 -0.00024 -0.00026 -0.00013 -0.00034 -0.00036 -0.00023 -0.00048 -0.00050 -0.00037 -0.00002 0.00002 -0.00026 0.00015 0.00020 -0.00009 0.00019 0.00024 -0.00004 -0.00008 -0.00008 -0.00029 -0.00003 -0.00002 -0.00023 -0.00015 -0.00015 -0.00036 0.00035 0.00023 0.00015 0.00038 0.00026 0.00019 0.00050 0.00038 0.00031 0.00073 0.00056 0.00046 0.00072 0.00056 0.00045 0.00084 0.00068 0.00057 -0.00085 -0.00075 -0.00051 -0.00083 -0.00073 -0.00049 -0.00053 -0.00042 -0.00018 0.00043 -0.00095 0.00024 -0.00115 0.00035 0.00076 0.00048 0.00053 0.00094 0.00066 2.80401 2.69143 2.79832 2.68082 2.91353 2.89533 2.10006 2.89567 2.10064 2.92877 2.08857 2.09343 2.92746 2.08848 2.09336 2.92907 2.09629 2.09031 2.09615 2.09027 2.57851 2.83714 2.05966 2.08445 2.09109 2.09001 1.97148 1.95579 1.91778 1.88896 1.88440 1.94300 1.88988 1.93903 1.91775 1.89038 1.88650 1.94382 1.88756 1.93708 1.92298 1.91056 1.89536 1.94120 1.92241 1.87007 1.92221 1.90968 1.89669 1.94143 1.92260 1.87002 1.94619 1.91027 1.91323 1.90602 1.92330 1.86291 1.94538 1.91063 1.91431 1.90606 1.92233 1.86327 2.13062 1.96139 2.19118 2.17383 1.95936 2.14997 1.93305 1.93050 1.93845 1.88938 1.89664 1.87401 0.78398 2.90895 -1.27378 -0.23423 2.90735 0.78342 2.91029 -1.27277 -0.23503 2.89956 -1.08255 3.10595 0.97298 3.10824 1.01355 -1.11941 0.97182 -1.12287 3.02734 -3.09373 1.04947 -0.98682 -0.98435 -3.12433 1.12256 1.12347 -1.01652 -3.05281 -3.09779 1.04620 -0.99028 -0.98700 -3.12619 1.12050 1.11710 -1.02209 -3.05857 0.96139 -1.14945 3.09603 3.08326 0.97242 -1.06528 -1.12922 3.04313 1.00543 0.96307 -1.14753 3.09669 3.08346 0.97286 -1.06610 -1.12881 3.04377 1.00481 -0.95948 1.15379 -3.08848 1.15384 -3.01608 -0.97516 -3.08833 -0.97505 1.06587 -0.06499 3.08435 3.07662 -0.05723 3.11701 1.02218 -1.05691 -0.02459 -2.11942 2.08466 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000027 0.004600 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.659453e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 11 3 9 4 10 4 5 12 6 13 7 14 15 8 16 17 8 18 19 20 21 10 11 22 23 24 25 1.4837 1.4246 1.4809 1.4184 1.5418 1.5322 1.1113 1.5323 1.1116 1.5498 1.1052 1.1078 1.5492 1.1052 1.1078 1.55 1.1093 1.1062 1.1092 1.1062 1.3644 1.5012 1.09 1.1031 1.1066 1.106 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 4 1 1 1 4 4 5 2 2 2 3 3 6 3 3 3 7 7 14 4 4 4 8 8 16 5 5 5 8 8 18 6 6 6 7 7 20 1 1 10 2 2 9 9 9 9 23 23 24 1 2 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 10 10 10 11 11 11 11 11 11 9 10 4 5 12 5 12 12 3 6 13 6 13 13 7 14 15 14 15 15 8 16 17 16 17 17 8 18 19 18 19 19 7 20 21 20 21 21 10 11 11 9 22 22 23 24 25 24 25 25 112.9484 112.0996 109.8767 108.2336 107.9778 111.3127 108.2887 111.095 109.8743 108.3097 108.0845 111.3782 108.1511 110.989 110.1842 109.4614 108.596 111.2247 110.1545 107.1363 110.14 109.4149 108.6709 111.2342 110.1645 107.1356 111.5221 109.4487 109.6294 109.1953 110.1934 106.7298 111.4738 109.4662 109.6901 109.198 110.1432 106.7507 122.0446 112.3722 125.5832 124.5664 112.2503 123.1815 110.7804 110.6295 111.0487 108.2489 108.6591 107.3578 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 9 3 3 10 10 10 4 4 1 1 1 5 5 5 12 12 12 1 1 1 4 4 4 12 12 12 2 2 2 3 3 3 13 13 13 3 3 3 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 5 5 5 18 18 18 19 19 19 1 1 11 11 1 1 1 10 10 1 1 1 1 1 2 2 2 2 2 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 9 9 9 9 9 9 9 9 9 3 3 3 9 9 4 4 4 10 10 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 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 4 5 12 10 11 3 6 13 9 22 2 6 13 2 6 13 2 6 13 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 8 18 19 8 18 19 8 18 19 7 20 21 7 20 21 7 20 21 6 20 21 6 20 21 6 20 21 2 22 2 22 23 24 25 23 24 45.0332 166.7697 -72.8796 -13.5262 166.4633 44.7598 166.6233 -73.0483 -13.3269 166.2001 -62.0114 177.9727 55.7553 178.1085 58.0927 -64.1247 55.7084 -64.3075 173.4751 -177.2564 60.1289 -56.5254 -56.4076 -179.0224 64.3233 64.3587 -58.256 -174.9103 -177.4857 59.9474 -56.7225 -56.5496 -179.1166 64.2136 64.0142 -58.5528 -175.2226 55.0635 -65.8719 177.3809 176.6358 55.7004 -61.0468 -64.7281 174.3366 57.5894 55.1382 -65.781 177.4015 176.6278 55.7087 -61.1089 -64.7244 174.3564 57.5389 -54.9255 66.1502 -176.9274 66.1577 -172.7665 -55.8442 -176.9179 -55.8422 61.0801 -3.7484 176.7747 176.2636 -3.2133 178.5719 58.523 -60.5843 -1.4391 -121.488 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.869034 0.000000 1.461520 2.433622 0.000000 2.436235 1.458899 1.543171 0.000000 2.401699 3.790530 1.525785 2.525956 0.000000 3.792255 2.400525 2.524085 1.526176 3.002305 0.000000 3.758581 4.247374 2.491758 2.930185 1.536365 2.556136 0.000000 4.249282 3.757289 2.928278 2.493094 2.556179 1.536184 1.538027 0.000000 1.394823 2.413414 2.379619 2.727084 3.664881 4.181817 4.849579 5.035786 0.000000 2.407237 1.390514 2.720540 2.369263 4.173632 3.657963 5.028088 4.841210 1.348966 0.000000 2.358766 3.816223 3.671939 4.187682 4.756297 5.658791 6.098604 6.434718 1.483258 2.538655 0.000000 2.071943 2.651026 1.111340 2.205607 2.206316 2.831992 2.833737 3.380442 2.708186 2.927331 3.919446 0.000000 2.654409 2.072817 2.205160 1.111375 2.832322 2.206190 3.380790 2.833823 2.930658 2.697127 4.246010 3.127305 0.000000 2.671539 4.600605 2.173409 3.491554 1.106466 4.003231 2.190441 3.516607 4.028641 4.771222 4.875859 2.521111 3.838707 0.000000 2.602538 4.135081 2.172681 2.806628 1.107636 3.441113 2.193137 2.882821 3.846667 4.427985 4.823550 3.113034 2.659830 1.761921 0.000000 4.602522 2.671384 3.489788 2.172920 4.003247 1.106600 3.516731 2.190485 4.777879 4.021788 6.243159 3.838413 2.520561 5.048431 4.265976 0.000000 4.136344 2.599926 2.805414 2.172838 3.441960 1.107653 2.883650 2.193466 4.437850 3.842360 5.898351 2.660090 3.112916 4.266975 4.138071 1.761607 0.000000 4.127539 4.485869 2.793857 3.396942 2.174515 2.871803 1.107887 2.176027 5.143007 5.273793 6.380906 2.683758 4.104134 2.486799 3.098874 3.881506 2.759910 0.000000 4.562964 5.294778 3.455341 3.918076 2.172427 3.505458 1.106781 2.175252 5.759476 6.039622 6.921295 3.849488 4.180444 2.536707 2.494735 4.343740 3.890701 1.767661 0.000000 4.488481 4.127124 3.395316 2.795130 2.871840 2.174277 2.176071 1.107887 5.279609 5.133239 6.616868 4.103862 2.683845 3.881315 2.758980 2.486579 3.098988 3.085952 2.467313 0.000000 5.296492 4.561608 3.916161 3.456484 3.505530 2.172346 2.175203 1.106802 6.047908 5.751998 7.469695 4.180118 3.849552 4.343643 3.889905 2.536930 2.495029 2.467232 2.521140 1.767620 0.000000 3.425741 2.014590 3.779226 3.282956 5.245691 4.414868 6.035197 5.727061 2.182978 1.078610 2.927624 3.870371 3.547934 5.837514 5.487308 4.587827 4.511310 6.233865 7.065328 6.010845 6.571061 0.000000 3.156573 4.181170 4.440654 4.665845 5.510189 6.168577 6.834948 7.004077 2.149529 2.861183 1.098679 4.815171 4.518729 5.739835 5.417476 6.599677 6.510366 7.218645 7.642893 7.058495 8.053889 2.979263 0.000000 2.371506 4.543967 3.815213 4.600509 4.591059 6.062303 6.055344 6.599625 2.138644 3.412876 1.103397 4.145777 4.584684 4.517654 4.561824 6.747972 6.362068 6.383028 6.747687 6.727683 7.661007 3.962682 1.774221 0.000000 3.060822 4.255891 4.223000 4.822029 5.395726 6.198684 6.671100 7.064458 2.145355 2.953983 1.099613 4.188450 5.068924 5.410111 5.633760 6.808809 6.255646 6.787989 7.541564 7.379308 8.043428 3.124012 1.780186 1.772233 0.000000 2.3011704 0.8045448 0.6236369 -9.92261 -9.89683 -9.89650 -9.89619 -9.89520 -9.88363 -0.98378 -0.94604 -0.76615 -0.70629 -0.68400 -0.65401 -0.61362 -0.57119 -0.55647 -0.51125 -0.48742 -0.47778 -0.43287 -0.41348 -0.41172 -0.39226 -0.37654 -0.37326 -0.35165 -0.34705 -0.34487 -0.33424 -0.32310 -0.30527 -0.29956 -0.29403 -0.28248 -0.27475 -0.26731 -0.23281 -0.15518 0.01676 0.04541 0.07894 0.09107 0.10218 0.11349 0.12234 0.12360 0.13107 0.13433 0.14494 0.15583 0.16286 0.16793 0.17262 0.18289 0.18312 0.19916 0.20060 0.21035 0.21856 0.22013 0.22326 0.23652 0.25332 0.25520 0.26123 0.28059 0.29071 0.29973 0.30162 0.31344 0.32168 0.33900 0.35553 0.36744 0.37347 0.37956 0.39597 0.40536 0.42249 0.43149 0.44138 0.45414 0.47620 0.47798 0.48959 0.50812 0.52552 0.53350 0.58992 0.64425 0.67418 0.68970 0.70332 0.83399 0.85531 0.86500 0.87392 0.89194 0.91334 0.92911 0.93766 0.96427 0.96603 0.98917 1.02131 1.04561 1.08010 1.10020 1.10837 1.10895 1.14891 1.14980 1.17538 1.18315 1.18749 1.23625 1.28229 1.32349 1.38264 1.40776 1.42754 1.81291 1.81907 22.38447 22.46968 22.57115 22.58461 22.62080 22.64232 22.66966 22.67612 22.68589 41.57532 41.58148 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 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AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926328 0.000000 1.483673 2.474400 0.000000 2.476645 1.480948 1.541760 0.000000 2.443649 3.836918 1.532179 2.538061 0.000000 3.840182 2.442749 2.539169 1.532321 2.996865 0.000000 3.821475 4.310520 2.527503 2.961378 1.549842 2.561355 0.000000 4.313078 3.818894 2.963038 2.526398 2.562633 1.549185 1.549998 0.000000 1.424606 2.463629 2.424668 2.775869 3.728075 4.247131 4.933968 5.118590 0.000000 2.440048 1.418376 2.751061 2.405310 4.220953 3.713880 5.095795 4.914241 1.364432 0.000000 2.431293 3.867653 3.756292 4.259050 4.873479 5.744701 6.227678 6.548487 1.501219 2.549332 0.000000 2.110476 2.669868 1.111310 2.165032 2.192774 2.800322 2.823366 3.372672 2.774248 2.954294 4.034368 0.000000 2.669798 2.109698 2.163423 1.111576 2.795503 2.191759 3.366357 2.817890 2.975170 2.757105 4.316935 3.073581 0.000000 2.683372 4.635616 2.167373 3.492488 1.105231 3.997687 2.205402 3.528444 4.069230 4.797602 4.980769 2.513133 3.795018 0.000000 2.641405 4.157747 2.158091 2.800102 1.107804 3.405381 2.193715 2.851523 3.899970 4.464669 4.940099 3.093435 2.598951 1.780528 0.000000 4.637558 2.681102 3.492871 2.166861 3.997768 1.105181 3.527471 2.204905 4.822084 4.058105 6.300897 3.798688 2.512944 5.042135 4.227819 0.000000 4.162755 2.644188 2.801616 2.159153 3.405001 1.107758 2.850147 2.193229 4.493416 3.891404 5.973559 2.604938 3.093683 4.227240 4.081804 1.780443 0.000000 4.171991 4.513655 2.815029 3.390830 2.185722 2.848574 1.109281 2.182573 5.204105 5.306003 6.490067 2.657135 4.065026 2.514001 3.103978 3.862812 2.690190 0.000000 4.621261 5.362814 3.485705 3.958869 2.185742 3.519942 1.106170 2.193127 5.842075 6.110462 7.052276 3.836088 4.179062 2.548992 2.511974 4.370382 3.862998 1.777793 0.000000 4.514017 4.167303 3.391621 2.813178 2.849832 2.185312 2.182550 1.109202 5.324750 5.181675 6.690528 4.069651 2.650082 3.863879 2.691788 2.513802 3.103643 3.093221 2.495630 0.000000 5.365838 4.620408 3.960670 3.485369 3.520646 2.185934 2.192470 1.106153 6.134881 5.825513 7.586887 4.186258 3.831617 4.370497 3.863938 2.549822 2.512109 2.494852 2.542124 1.777958 0.000000 3.445461 2.090604 3.827900 3.360478 5.308965 4.530422 6.134583 5.848673 2.162772 1.089974 2.851873 3.919169 3.653429 5.869672 5.536921 4.695322 4.628844 6.296812 7.166112 6.108649 6.699108 0.000000 3.382859 4.103320 4.566510 4.810977 5.810855 6.266367 7.080282 7.243149 2.155321 2.687788 1.103061 4.767258 4.870290 6.000757 5.883761 6.685382 6.454209 7.311677 7.963288 7.388536 8.249757 2.541593 0.000000 2.702655 4.485261 4.143129 4.643458 5.010587 6.167430 6.458524 6.800815 2.156103 3.273192 1.106588 4.644212 4.452205 5.096452 4.845892 6.702906 6.557255 6.872996 7.166862 6.777782 7.884307 3.637237 1.790462 0.000000 2.724370 4.513101 4.020780 4.828908 5.045382 6.234341 6.417854 6.956771 2.160925 3.266576 1.106012 4.085494 5.043490 4.923891 5.257759 6.915796 6.325094 6.545118 7.209789 7.209871 7.966989 3.595669 1.794617 1.782715 0.000000 2.2849710 0.7767073 0.6057750 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= 138 138 138 138 138 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4465 NPrTT= 22428 LenC2= 4291 LenP2D= 15171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.913803838731 -500.982634839052 -0.068831000322 -501.114241428745 -0.131606589693 -501.114465930241 -0.000224501496 -501.117854811675 -0.003388881433 -501.118078680451 -0.000223868776 -501.118115223294 -0.000036542844 -501.118120145900 -0.000004922606 -501.118128249405 -0.000008103505 -501.118128447090 -0.000000197685 -501.118128436877 0.000000010213 -501.118128478061 -0.000000041184 -501.118128487533 -0.000000009472 -501.118128487623 -0.000000000090 -501.118128487651 -0.000000000028 -501.118128487648 0.000000000003 -501.118128488 16 4.990636814423e+02 -2.484490381751e+03 8.265313420207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.76752984e-01 -2.49738544e-01 4.61579447e-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 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005940438 -0.013392899 0.000945062 0.011970223 0.015771957 -0.002242146 0.002539023 -0.005870483 0.011385827 0.004627386 0.004817566 -0.011841589 0.001301394 -0.004813338 -0.003247778 0.002742202 0.004425726 0.003513786 0.007974931 -0.006451366 -0.000682938 0.009562736 0.003358885 0.001452213 -0.012045863 -0.005160177 0.005745252 -0.004586492 0.008708484 -0.004544433 -0.016201301 -0.002806036 0.001409794 0.005685475 0.004474330 0.001267146 0.003637051 -0.006171851 -0.000684463 -0.000678221 0.000954406 -0.001567392 -0.000921905 0.003886796 0.000104749 -0.001123420 -0.000768393 0.001430530 -0.002225854 -0.003299007 -0.000158952 -0.000780392 0.000852299 -0.001104764 0.000420206 -0.000030279 -0.000123010 -0.001100868 -0.000577079 0.001015087 0.000398691 -0.000120415 0.000156774 -0.012513974 -0.000600091 -0.000728871 -0.003875134 0.001887508 0.001489033 0.002891512 0.001204458 -0.000012061 -0.003637846 -0.000281000 -0.002976855 0.016201301 0.005427211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -501.127196219995 -501.127217175656 -0.000020955662 -501.127342910978 -0.000125735322 -501.127341021350 0.000001889628 -501.127343565449 -0.000002544100 -501.127343527851 0.000000037598 -501.127343601275 -0.000000073424 -501.127343603428 -0.000000002153 -501.127343603508 -0.000000000080 -501.127343603518 -0.000000000010 -501.127343603514 0.000000000004 -501.127343604 11 4.986424065195e+02 -2.469635808200e+03 8.193465959410e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 939524096 MDV= 893448273 LenX= 893448273 LenY= 893428788 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= 9591 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 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 -18.777496 -18.776956 -9.952611 -9.952195 -9.943218 -9.929890 -9.900701 -9.900452 -9.899291 -9.898677 -9.890856 -0.968351 -0.933700 -0.763524 -0.704051 -0.681258 -0.656334 -0.611645 -0.567188 -0.556198 -0.511513 -0.486138 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22.582027 22.609483 22.641683 22.659701 22.670995 22.676032 41.567019 41.575046 29.116465 29.116658 15.958561 15.958318 15.957572 15.956561 15.958800 15.958323 15.956871 15.956841 15.956056 2.353241 2.668860 1.404890 1.568238 1.496369 1.636371 1.698750 1.619529 1.466454 1.149946 1.486014 1.556539 1.310574 1.087529 1.079829 1.169711 1.314444 1.082690 1.334299 1.222598 1.361732 1.358295 1.505540 2.021017 1.464095 1.349115 1.207616 1.547555 1.933612 2.062243 1.952479 1.829578 1.999807 1.520905 1.472935 1.097296 1.252608 1.246589 1.171467 1.312454 1.465344 1.357539 1.258939 1.265727 1.990703 1.409237 1.179839 1.142326 1.345893 1.461961 1.330675 1.305111 1.499219 1.469222 1.511054 1.351902 1.354526 1.369151 1.421928 1.630624 1.613876 1.689259 1.501295 1.751863 1.414319 1.598541 1.699384 1.568022 1.491037 1.641454 1.821411 1.786099 2.409500 2.226770 2.354133 2.491823 2.360424 2.159361 2.062522 2.407917 2.127906 3.062151 1.755021 2.105899 1.552607 1.878833 2.924948 2.735570 2.818063 3.021848 2.874784 2.802696 2.928476 2.981962 2.992881 2.996203 2.817872 2.849471 3.030926 2.573340 2.660922 2.636001 2.631576 2.832580 2.800350 2.800416 2.671067 2.742023 2.806047 2.601223 3.188533 2.657715 2.951125 3.026947 5.326596 5.319226 57.399161 57.420199 57.413689 57.410569 57.401996 57.379831 57.371489 57.388854 57.387157 105.842615 105.841643 4.986424065195D+02 PT1234.100S 2018-04-15T00:40:38.000+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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.285921 -0.253722 -0.062863 -0.053924 -0.473193 -0.469870 -0.402632 -0.403124 0.347903 -0.283954 -0.818859 0.255775 0.253650 0.222015 0.216151 0.222746 0.216486 0.199830 0.209012 0.200274 0.209311 0.245615 0.230094 0.247200 0.231999 0.00000 -9.92989 -9.90070 -9.90045 -9.89929 -9.89868 -9.89086 -0.96835 -0.93370 -0.76352 -0.70405 -0.68126 -0.65633 -0.61165 -0.56719 -0.55620 -0.51151 -0.48614 -0.47273 -0.42902 -0.41067 -0.40976 -0.39121 -0.37708 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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 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 -18.77750 -18.77696 -9.95261 -9.95220 -9.94322 -9.92989 -9.90070 -9.90045 -9.89929 -9.89868 -9.89086 -0.96835 -0.93370 -0.76352 -0.70405 -0.68126 -0.65633 -0.61165 -0.56719 -0.55620 -0.51151 -0.48614 -0.47273 -0.42902 -0.41067 -0.40976 -0.39121 -0.37708 -0.37119 -0.35026 -0.34882 -0.34144 -0.33697 -0.32365 -0.30749 -0.29812 -0.29568 -0.28538 -0.27844 -0.26370 -0.23504 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-0.16054 -0.07984 0.00517 -0.00958 -0.02327 -0.10538 0.00086 -0.00531 -0.02269 0.07422 0.00713 -0.00973 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 H 1S 2S 13 H 1S 2S 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 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 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 H 1S|2S|13 H 1S|2S|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 1.13239 0.85930 0.94628 0.93104 0.97469 1.14541 1.29306 0.18583 0.37667 0.45089 1.13238 0.85931 0.94728 0.92259 0.96926 1.15369 1.29095 0.17317 0.37449 0.44213 1.17443 0.81403 0.74358 0.53590 0.74402 0.88215 0.92408 0.00726 0.05993 0.15803 1.17443 0.81404 0.74334 0.53643 0.81208 0.81980 0.91892 0.01730 0.05236 0.14939 1.17427 0.81421 0.72369 0.63939 0.85478 0.89575 0.92056 0.08307 0.15849 0.20001 1.17427 0.81420 0.72383 0.63838 0.84814 0.90190 0.92120 0.08879 0.14937 0.19937 1.17430 0.81428 0.72249 0.62790 0.87271 0.87475 0.90671 0.12412 0.09260 0.18513 1.17430 0.81428 0.72246 0.62729 0.89268 0.85637 0.90534 0.15470 0.06271 0.18555 1.17441 0.81420 0.76642 0.25981 0.81927 0.85416 0.86139 -0.14343 0.01958 0.21986 1.17435 0.81426 0.75726 0.41336 0.77641 0.92376 0.88089 0.10711 0.14874 0.28089 1.17419 0.81433 0.72392 0.73018 0.87615 0.92600 0.93295 0.16447 0.21834 0.23218 0.51381 0.24987 0.51353 0.25531 0.51255 0.26441 0.51085 0.27873 0.51241 0.26401 0.51082 0.27876 0.51305 0.28855 0.51451 0.27674 0.51308 0.28800 0.51457 0.27621 0.51365 0.25280 0.50860 0.26927 0.50639 0.26022 0.50725 0.25995 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.295566 -0.265258 -0.043430 -0.038089 -0.464232 -0.459459 -0.394996 -0.395679 0.354343 -0.277025 -0.792708 0.236317 0.231163 0.223046 0.210427 0.223576 0.210423 0.198406 0.208743 0.198913 0.209219 0.233551 0.222132 0.233387 0.232794 0.00000 5.10480302e-01 -2.41545767e-01 3.55636010e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2975 -0.6139 0.0904 1.4383 -58.5245 -71.0763 -66.4056 -0.9650 0.1210 1.1322 6.8110 -5.7409 -1.0701 -0.9650 0.1210 1.1322 -25.1007 -1.7134 2.8620 0.9869 5.4434 0.3326 1.8820 -1.0553 1.1168 0.2430 -1749.3122 -614.6434 -130.8470 -15.9238 -3.2642 -14.1331 6.0607 -4.9160 -0.0933 -384.5621 -335.1196 -122.7865 -5.7565 3.3465 4.0299 0 -501.1273436 2.672E-9 6.042E-5 5.0638084,-4.2681828,-0.7956256,-0.7174902,0.0899976,0.8417632 C01[X(C9H14O2)] 0.5104803 -0.2415458 0.0355636 @ -0.000199479 0.000058476 -0.000058751 0.000194682 0.000058064 -0.000046786 0.000109490 0.000052360 0.000006352 -0.000104020 -0.000001919 -0.000005962 -0.000012597 -0.000010561 0.000010053 0.000003299 0.000015664 -0.000000025 0.000007866 0.000023873 -0.000059345 -0.000029029 0.000007081 0.000070784 0.000252209 -0.000138351 0.000058000 -0.000182931 -0.000006075 0.000075045 -0.000069452 -0.000043774 -0.000048243 -0.000004329 0.000003008 0.000007849 -0.000012514 -0.000012586 0.000012814 0.000026943 0.000003926 -0.000025702 0.000012324 0.000013023 -0.000009486 -0.000001678 0.000004591 0.000031202 -0.000000067 -0.000000305 0.000016592 -0.000004025 0.000012316 -0.000015555 -0.000015704 0.000013870 0.000008386 -0.000012559 0.000007476 0.000030554 -0.000026897 0.000017929 0.000007767 0.000016941 -0.000034665 0.000004950 0.000034130 -0.000011205 -0.000009356 0.000022679 -0.000006331 -0.000041009 -0.000005281 -0.000025884 -0.000020127 140.0951 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000287941 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H14O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19570.inp" -scrdir="/scratch/" chk=000287941-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 000287941 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 16 16 12 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000239 0.000059 0.004009 0.001130 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.888924e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 650.5194462481 138 320 138 42 42 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 25 25 25 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 0 140.0951 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.926329 0.000000 1.483673 2.474400 0.000000 2.476646 1.480948 1.541760 0.000000 2.443650 3.836919 1.532180 2.538061 0.000000 3.840182 2.442749 2.539168 1.532320 2.996865 0.000000 3.821476 4.310520 2.527503 2.961378 1.549842 2.561355 0.000000 4.313078 3.818894 2.963038 2.526398 2.562633 1.549185 1.549998 0.000000 1.424605 2.463629 2.424669 2.775870 3.728076 4.247131 4.933968 5.118590 0.000000 2.440048 1.418376 2.751061 2.405310 4.220954 3.713880 5.095795 4.914241 1.364432 0.000000 2.431293 3.867653 3.756293 4.259051 4.873480 5.744701 6.227679 6.548487 1.501219 2.549331 0.000000 2.110476 2.669868 1.111310 2.165032 2.192774 2.800322 2.823366 3.372673 2.774248 2.954295 4.034369 0.000000 2.669799 2.109697 2.163422 1.111576 2.795503 2.191758 3.366357 2.817890 2.975170 2.757105 4.316936 3.073581 0.000000 2.683372 4.635616 2.167373 3.492488 1.105231 3.997687 2.205402 3.528444 4.069230 4.797602 4.980770 2.513132 3.795018 0.000000 2.641405 4.157747 2.158091 2.800102 1.107804 3.405381 2.193714 2.851523 3.899970 4.464669 4.940099 3.093436 2.598952 1.780528 0.000000 4.637558 2.681102 3.492871 2.166860 3.997768 1.105181 3.527471 2.204905 4.822084 4.058105 6.300897 3.798689 2.512944 5.042135 4.227819 0.000000 4.162755 2.644188 2.801615 2.159153 3.405001 1.107758 2.850148 2.193229 4.493416 3.891405 5.973559 2.604939 3.093683 4.227241 4.081805 1.780442 0.000000 4.171991 4.513655 2.815028 3.390829 2.185721 2.848574 1.109280 2.182573 5.204105 5.306003 6.490067 2.657134 4.065025 2.514001 3.103978 3.862811 2.690190 0.000000 4.621262 5.362814 3.485705 3.958869 2.185741 3.519942 1.106170 2.193128 5.842075 6.110463 7.052277 3.836088 4.179063 2.548992 2.511974 4.370382 3.862999 1.777793 0.000000 4.514018 4.167303 3.391621 2.813178 2.849832 2.185313 2.182550 1.109202 5.324751 5.181676 6.690528 4.069652 2.650082 3.863880 2.691788 2.513803 3.103643 3.093222 2.495630 0.000000 5.365838 4.620408 3.960670 3.485368 3.520645 2.185934 2.192471 1.106152 6.134880 5.825513 7.586887 4.186258 3.831616 4.370497 3.863938 2.549822 2.512108 2.494852 2.542125 1.777958 0.000000 3.445462 2.090604 3.827901 3.360479 5.308966 4.530422 6.134584 5.848673 2.162772 1.089974 2.851873 3.919170 3.653429 5.869673 5.536921 4.695322 4.628844 6.296812 7.166112 6.108649 6.699108 0.000000 3.382859 4.103320 4.566511 4.810977 5.810856 6.266367 7.080282 7.243149 2.155321 2.687788 1.103061 4.767258 4.870291 6.000757 5.883761 6.685382 6.454209 7.311677 7.963289 7.388536 8.249757 2.541593 0.000000 2.702655 4.485260 4.143129 4.643458 5.010588 6.167430 6.458523 6.800815 2.156103 3.273191 1.106589 4.644212 4.452204 5.096452 4.845891 6.702905 6.557255 6.872995 7.166862 6.777782 7.884307 3.637236 1.790462 0.000000 2.724369 4.513101 4.020780 4.828908 5.045382 6.234341 6.417854 6.956771 2.160925 3.266576 1.106012 4.085494 5.043491 4.923891 5.257759 6.915796 6.325095 6.545117 7.209790 7.209871 7.966989 3.595670 1.794617 1.782715 0.000000 C9H14O2 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 0 140.0951 AuxInfo=1/0/N:11,8,7,6,5,10,9,4,3,2,1/CRV:6.3,7.3/rA:25OOCCCCCCC3C3CHHHHHHHHHHHHHH/rB:;s1;s2s3;s3;s4;s5;s6s7;s1;s2s9;s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2849710 0.7767073 0.6057749 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= 4465 NPrTT= 22428 LenC2= 4291 LenP2D= 15171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.50D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -500.933738112125 -500.998706988923 -0.064968876798 -501.122947523172 -0.124240534249 -501.123104372064 -0.000156848892 -501.126998840203 -0.003894468140 -501.127210132108 -0.000211291905 -501.127245093951 -0.000034961843 -501.127250611849 -0.000005517898 -501.127330042216 -0.000079430367 -501.127330208705 -0.000000166489 -501.127330219837 -0.000000011132 -501.127330246547 -0.000000026710 -501.127330246860 -0.000000000312 -501.127330246933 -0.000000000073 -501.127330246938 -0.000000000005 -501.127330246932 0.000000000006 -501.127330247 16 4.986424735382e+02 -2.469635865710e+03 8.193466156765e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 939524096 MDV= 893448041 LenX= 893448041 LenY= 893428556 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= 9591 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348526. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.48D+02 8.15D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 3.47D+01 1.08D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.29D-01 3.26D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 3.15D-05 5.09D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 2.32D-09 4.85D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.32D-13 4.43D-08. 1 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 1.63D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 341 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.951 2.102 100.110 -0.127 -1.189 72.936 166.290 10.034 192.795 -1.386 -8.332 125.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.100S 2018-04-15T00:44:26.000+02:00 -18.77749 -18.77696 -9.95261 -9.95219 -9.94322 -9.92989 -9.90070 -9.90045 -9.89929 -9.89867 -9.89086 -0.96835 -0.93370 -0.76352 -0.70405 -0.68126 -0.65633 -0.61165 -0.56719 -0.55620 -0.51151 -0.48614 -0.47273 -0.42902 -0.41067 -0.40976 -0.39121 -0.37708 -0.37119 -0.35026 -0.34882 -0.34144 -0.33697 -0.32365 -0.30749 -0.29812 -0.29568 -0.28538 -0.27844 -0.26370 -0.23504 -0.16002 0.01267 0.03838 0.07828 0.09130 0.10173 0.10820 0.11810 0.12190 0.12504 0.12800 0.13781 0.15518 0.15754 0.16528 0.17238 0.17793 0.18131 0.18455 0.19002 0.19512 0.20709 0.21612 0.21755 0.22607 0.24918 0.25516 0.26425 0.28364 0.28673 0.29810 0.29879 0.30729 0.31212 0.33852 0.35014 0.35929 0.36740 0.37504 0.38930 0.40632 0.41724 0.42834 0.43317 0.44930 0.46781 0.47021 0.48687 0.51183 0.52010 0.53060 0.56918 0.63566 0.65438 0.69183 0.71655 0.82986 0.84810 0.86260 0.86584 0.89929 0.91688 0.92576 0.92911 0.96336 0.96717 0.98581 1.02872 1.04278 1.07524 1.10468 1.10562 1.11277 1.14426 1.14625 1.17639 1.18828 1.19222 1.21454 1.26389 1.33730 1.36546 1.39714 1.42682 1.80331 1.80831 22.37268 22.46341 22.57030 22.58203 22.60948 22.64168 22.65970 22.67100 22.67603 41.56702 41.57505 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 O O C C C C C C C C C H H H H H H H H H H H H H H -0.295563 -0.265253 -0.043391 -0.038124 -0.464182 -0.459430 -0.395063 -0.395651 0.354333 -0.277026 -0.792703 0.236311 0.231169 0.223038 0.210410 0.223568 0.210410 0.198414 0.208748 0.198906 0.209219 0.233551 0.222130 0.233386 0.232794 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.295563 -0.265253 0.192920 0.193045 -0.030734 -0.025453 0.012098 0.012475 0.354333 -0.043475 -0.104392 0.00000 5.07013922e-01 -2.49070121e-01 3.30039862e-02 1.21950874e+02 2.10195043e+00 1.00110491e+02 -1.27405728e-01 -1.18854762e+00 7.29361827e+01 -31.3304 -11.4908 -0.0008 -0.0006 -0.0006 7.3014 78.6233 123.1180 170.6859 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 78.3901 123.1108 170.6842 177.1324 226.3742 279.8752 311.1077 356.4059 369.1528 383.7267 423.9330 445.7049 517.8719 529.0616 547.5953 674.2837 771.3975 780.4202 838.2153 840.5869 849.9582 880.5936 903.1148 955.3317 977.1239 987.1981 1020.2754 1048.5121 1050.3039 1068.1456 1101.7230 1105.2115 1137.4937 1158.9504 1206.8710 1211.0592 1235.8092 1237.4889 1285.2078 1294.0180 1299.9679 1314.7297 1332.5238 1335.7708 1342.0471 1352.4926 1357.4123 1401.6828 1450.3194 1466.5050 1467.0058 1473.3494 1473.6620 1479.6185 1675.6866 2954.8510 2971.1645 2975.4930 2975.8708 2977.6349 2993.2261 2994.5115 3041.5138 3045.5161 3052.6432 3060.6014 3063.8056 3095.4948 3204.5120 3.3945 2.7098 1.2510 2.0972 3.0109 2.6798 1.8763 2.9515 3.0954 4.4447 3.7234 3.3561 3.6510 4.5865 2.4524 4.4599 1.3614 1.7131 2.0504 1.9980 3.5208 2.0923 1.8065 2.3175 2.9448 2.0493 3.0125 1.3996 1.3787 1.4460 3.2078 2.9569 2.5462 2.1078 1.4344 2.5287 1.3484 1.3237 1.2135 1.3532 1.2228 1.3540 1.4213 1.4332 1.6426 1.4187 1.6532 1.2930 1.0448 1.0893 1.0886 1.0824 1.0680 1.0932 7.0277 1.0819 1.0835 1.0544 1.0496 1.0613 1.0621 1.0636 1.0952 1.0997 1.0984 1.1016 1.1026 1.0982 1.0946 0.0123 0.0242 0.0215 0.0388 0.0909 0.1237 0.1070 0.2209 0.2485 0.3856 0.3943 0.3928 0.5769 0.7564 0.4333 1.1947 0.4773 0.6147 0.8488 0.8318 1.4986 0.9559 0.8681 1.2462 1.6565 1.1767 1.8476 0.9066 0.8961 0.9720 2.2940 2.1280 1.9411 1.6681 1.2310 2.1852 1.2133 1.1943 1.1810 1.3350 1.2175 1.3789 1.4869 1.5067 1.7431 1.5290 1.7948 1.4967 1.2948 1.3803 1.3804 1.3844 1.3665 1.4101 11.6266 5.5657 5.6354 5.4999 5.4763 5.5442 5.6066 5.6190 5.9694 6.0095 6.0306 6.0795 6.0982 6.1999 6.6228 3.5109 0.4813 0.9469 3.8941 2.1370 0.0747 0.2219 4.6378 1.3494 0.8886 0.9735 0.8566 5.4433 3.6563 3.2372 12.0343 32.2170 6.2102 16.6856 7.4850 9.3049 4.8799 7.4559 5.6724 37.9441 49.2610 5.9472 5.7128 1.2357 1.3024 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