Gaussian 09 GINC-KIMIK2066 CBGUSER 000075101 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 191.01299999999992 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18642.inp" -scrdir="/scratch/" chk=000075101.chk nprocshared=4 mem=3GB #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 000075101 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 35 35 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 34.9688527 34.9688527 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 3 3 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 (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 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 12 12 11 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 1.7802 1.7786 1.5323 1.5307 1.097 1.0969 1.5304 1.0973 1.097 1.533 1.0969 1.0968 1.5315 1.0966 1.0967 1.532 1.0974 1.0977 1.5317 1.0967 1.0954 1.5232 1.0974 1.0971 1.5253 1.0973 1.0968 1.094 1.094 1.0942 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 1 9 9 29 2 2 2 10 10 31 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 11 11 11 12 12 12 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 113.3776 109.0996 109.0818 108.9718 109.3274 106.7707 113.5054 109.0022 108.9174 109.0676 109.3875 106.7393 113.4034 109.0981 109.3937 108.9723 108.9797 106.7805 111.2258 109.4141 109.5176 109.7578 109.6293 107.2082 115.9706 108.6083 108.4715 108.6787 108.4038 106.2883 111.165 109.7033 108.5635 109.5125 110.6032 107.2047 113.2088 108.6693 108.8017 109.5447 109.6528 106.754 113.2987 109.5389 109.2328 109.3439 108.5266 106.6819 110.2913 107.8179 107.7027 111.1164 111.1232 108.6631 112.0647 107.6834 107.5535 110.8533 110.2804 108.2553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 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 9 9 9 10 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 -176.9103 -55.1376 60.9682 -55.276 66.4967 -177.3974 61.0124 -177.2149 -61.109 -179.8679 -58.2168 58.2571 58.4263 -179.9226 -63.4487 -57.9275 63.7236 -179.8025 -178.7715 59.8029 -57.4377 59.4923 -61.9333 -179.1739 -56.9114 -178.337 64.4224 177.5194 -59.8045 55.3137 55.7979 178.474 -66.4077 -60.375 62.3011 177.4194 -178.8617 59.8664 -56.9858 -57.6371 -178.9089 64.2388 59.8698 -61.4021 -178.2543 -178.9924 -57.0482 58.8301 58.3686 -179.6872 -63.8089 -56.7509 65.1933 -178.9284 179.7199 57.3414 -59.1724 -58.8966 178.7249 62.2111 59.0385 -63.34 -179.8538 178.9669 -61.5271 59.6006 57.5137 177.0197 -61.8526 -59.3318 60.1742 -178.6981 -60.857 59.4838 179.3598 61.6298 -178.0294 -58.1534 177.6383 -62.021 57.8551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 182 192 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 32 32 32 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= 7260 NPrTT= 34240 LenC2= 5902 LenP2D= 18595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.29D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 182 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.00337 0.00342 0.00347 0.00349 0.00357 0.00362 0.00425 0.00458 0.03396 0.03461 0.03464 0.03469 0.03481 0.03519 0.03533 0.03687 0.04114 0.04748 0.04805 0.04805 0.04811 0.04820 0.04825 0.04881 0.04899 0.05408 0.05597 0.05643 0.08155 0.08275 0.08309 0.08416 0.08419 0.08423 0.08431 0.08665 0.12051 0.12161 0.12172 0.12264 0.12269 0.12274 0.12279 0.12502 0.14188 0.15988 0.16001 0.16067 0.19287 0.21033 0.21903 0.21907 0.21911 0.21927 0.22089 0.22097 0.22168 0.22257 0.23993 0.27654 0.28788 0.29220 0.29265 0.29283 0.29305 0.29377 0.29885 0.29970 0.31763 0.33441 0.33950 0.33972 0.33984 0.33993 0.34002 0.34017 0.34021 0.34027 0.34031 0.34035 0.34049 0.34060 0.34073 0.34197 0.34290 0.34350 0.34357 0.34386 0.34949 RFO step: Lambda=-4.73937686D-07. 1 2 3 0.00132517 0.00000151 0.00000000 0.00000103 0.00000043 0.00000043 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 3.58687 3.59366 2.91993 2.91994 2.09799 2.09826 2.91986 2.09733 2.09801 2.92208 2.09724 2.09702 2.91923 2.09808 2.09897 2.92880 2.09734 2.09729 2.91699 2.09820 2.09303 2.88787 2.09137 2.09131 2.88779 2.09244 2.10230 2.08101 2.08105 2.08170 2.07982 1.97511 1.90696 1.90720 1.90788 1.90790 1.85494 1.97579 1.90822 1.90753 1.90652 1.90763 1.85421 1.97446 1.90810 1.90840 1.90667 1.90675 1.85569 1.97420 1.90645 1.90688 1.90629 1.91168 1.85450 1.96100 1.90642 1.90631 1.91437 1.91417 1.85872 1.96589 1.91002 1.91422 1.90869 1.90298 1.85896 1.94406 1.91560 1.91582 1.90988 1.90959 1.86729 2.00117 1.92065 1.90710 1.90885 1.86259 1.85727 1.93374 1.83204 1.83206 1.96568 1.96605 1.92498 1.94079 1.82815 1.82232 1.96624 1.96672 1.92942 3.13971 -1.01376 1.00907 -1.01339 1.11633 3.13916 1.00943 3.13914 -1.12121 -3.13859 -1.00967 1.01535 1.01502 -3.13925 -1.11422 -1.00870 1.12022 -3.13794 -3.13986 1.01625 -1.00558 1.01266 -1.11441 -3.13625 -1.00928 -3.13635 1.12501 3.13985 -1.01485 1.01170 1.01012 3.13861 -1.11803 -1.01317 1.11531 -3.14132 -3.13991 1.01620 -1.01716 -1.01275 -3.13983 1.11000 1.01167 -1.11540 3.13442 3.13927 -1.02602 1.02160 1.01531 3.13320 -1.10236 -1.02024 1.09765 -3.13791 -3.11305 1.00981 -1.02349 -0.98522 3.13764 1.10434 1.04101 -1.11931 3.13057 3.14032 -1.09678 1.09398 1.01910 3.06519 -1.02724 -1.02156 1.02452 -3.06790 -1.14308 0.90315 3.10093 1.02352 3.06974 -1.01566 3.02593 -1.21103 0.98675 -0.00008 0.00003 0.00003 -0.00001 -0.00004 -0.00006 0.00003 -0.00003 -0.00006 -0.00006 -0.00004 -0.00004 0.00006 -0.00006 -0.00008 0.00008 -0.00002 0.00000 0.00005 -0.00007 -0.00008 -0.00017 -0.00001 -0.00001 -0.00011 -0.00001 -0.00007 -0.00003 -0.00003 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00007 0.00002 0.00001 0.00002 0.00002 0.00000 0.00010 -0.00003 -0.00002 -0.00003 -0.00003 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00013 -0.00005 -0.00004 -0.00003 -0.00004 0.00002 0.00006 -0.00001 -0.00006 -0.00002 0.00001 0.00001 -0.00008 0.00002 0.00002 0.00002 0.00003 -0.00002 0.00003 -0.00003 -0.00005 0.00005 0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 0.00012 0.00034 -0.00011 -0.00025 -0.00011 -0.00014 -0.00011 -0.00010 -0.00013 -0.00023 -0.00010 -0.00011 -0.00005 -0.00016 -0.00013 -0.00008 -0.00008 -0.00008 0.00001 -0.00015 -0.00012 -0.00020 -0.00007 -0.00008 -0.00017 -0.00001 -0.00023 -0.00012 -0.00012 -0.00009 -0.00012 -0.00013 -0.00002 0.00004 0.00000 0.00006 0.00006 0.00002 -0.00007 0.00000 -0.00007 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0.00005 0.00058 0.00064 0.00126 0.00103 0.00109 0.00171 0.00112 0.00117 0.00180 3.58672 3.59401 2.92005 2.91986 2.09784 2.09804 2.91995 2.09721 2.09780 2.92181 2.09708 2.09687 2.91947 2.09785 2.09869 2.92911 2.09727 2.09729 2.91720 2.09796 2.09273 2.88715 2.09130 2.09127 2.88729 2.09240 2.10203 2.08089 2.08093 2.08157 2.07979 1.97517 1.90687 1.90718 1.90800 1.90778 1.85499 1.97616 1.90814 1.90726 1.90649 1.90750 1.85433 1.97440 1.90817 1.90838 1.90663 1.90687 1.85561 1.97368 1.90654 1.90681 1.90646 1.91166 1.85491 1.96163 1.90636 1.90631 1.91425 1.91398 1.85841 1.96564 1.90991 1.91398 1.90842 1.90343 1.85941 1.94482 1.91526 1.91560 1.90989 1.90949 1.86714 2.00153 1.92071 1.90639 1.90898 1.86279 1.85720 1.93319 1.83201 1.83198 1.96595 1.96639 1.92496 1.94078 1.82789 1.82160 1.96682 1.96707 1.92931 3.14003 -1.01328 1.00950 -1.01294 1.11694 3.13972 1.00987 3.13975 -1.12066 -3.13958 -1.01069 1.01427 1.01402 -3.14028 -1.11531 -1.00976 1.11912 -3.13910 -3.14083 1.01536 -1.00697 1.01155 -1.11544 -3.13777 -1.01043 -3.13743 1.12343 3.13808 -1.01640 1.00974 1.00833 3.13704 -1.12000 -1.01492 1.11379 3.13993 -3.14035 1.01635 -1.01734 -1.01330 -3.13979 1.10970 1.01169 -1.11480 3.13469 3.13935 -1.02566 1.02144 1.01513 3.13330 -1.10278 -1.01987 1.09831 -3.13777 -3.11180 1.01057 -1.02227 -0.98447 3.13790 1.10506 1.04241 -1.11840 3.13194 3.13996 -1.09738 1.09387 1.01866 3.06451 -1.02743 -1.02176 1.02409 -3.06785 -1.14250 0.90379 3.10219 1.02455 3.07083 -1.01395 3.02705 -1.20985 0.98855 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000034 0.005179 0.001325 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.022911e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 12 12 11 12 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 29 30 31 32 1.8981 1.9017 1.5452 1.5452 1.1102 1.1103 1.5451 1.1099 1.1102 1.5463 1.1098 1.1097 1.5448 1.1103 1.1107 1.5499 1.1099 1.1098 1.5436 1.1103 1.1076 1.5282 1.1067 1.1067 1.5282 1.1073 1.1125 1.1012 1.1012 1.1016 1.1006 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 1 1 1 9 9 29 2 2 2 10 10 31 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 11 11 11 12 12 12 12 12 12 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 113.1656 109.2606 109.2745 109.3135 109.3144 106.2802 113.2044 109.333 109.2934 109.2353 109.2991 106.2384 113.1283 109.3262 109.3435 109.2441 109.2486 106.323 113.1133 109.2316 109.2564 109.2225 109.5309 106.2551 112.357 109.2299 109.2237 109.6854 109.6738 106.497 112.637 109.4363 109.6766 109.3598 109.0326 106.5108 111.3864 109.7555 109.7682 109.428 109.4113 106.988 114.6588 110.0452 109.2687 109.3692 106.7186 106.4138 110.7951 104.9683 104.9691 112.625 112.6463 110.293 111.199 104.745 104.4111 112.657 112.6846 110.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-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 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 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 9 9 9 10 10 10 10 10 10 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 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 179.8922 -58.0842 57.8154 -58.0628 63.9608 179.8605 57.8359 179.8595 -64.2408 -179.8282 -57.85 58.1754 58.1563 -179.8656 -63.8402 -57.7942 64.1839 -179.7907 -179.9009 58.227 -57.6154 58.0209 -63.8512 -179.6936 -57.8274 -179.6995 64.4581 179.8999 -58.1469 57.9659 57.8758 179.829 -64.0582 -58.0505 63.9027 180.0155 -179.9037 58.2241 -58.2787 -58.0265 -179.8987 63.5985 57.9643 -63.908 179.5892 179.8669 -58.7869 58.5331 58.173 179.5193 -63.1607 -58.4553 62.8909 -179.7891 -178.3646 57.8581 -58.6417 -56.4491 179.7736 63.2739 59.6457 -64.1316 179.3686 179.9271 -62.8409 62.6805 58.3902 175.6222 -58.8564 -58.5313 58.7006 -175.778 -65.4937 51.7465 177.67 58.6431 175.8833 -58.1931 173.373 -69.3868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 191.01299999999992 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.175099 0.000000 6.646945 6.906733 0.000000 7.870007 5.490805 1.532312 0.000000 5.311359 7.940999 1.530688 2.559749 0.000000 9.191880 4.593235 2.561370 1.530385 3.929923 0.000000 4.123548 9.337890 2.560678 3.932473 1.532970 5.121534 0.000000 10.396174 3.205180 3.910521 2.526805 5.086103 1.531517 6.429996 0.000000 2.714843 10.496843 3.955096 5.157886 2.598839 6.484926 1.532017 7.684597 0.000000 11.705698 2.743699 5.088134 3.887463 6.414337 2.526996 7.648061 1.531728 8.993781 0.000000 1.780249 11.841111 5.109558 6.459928 3.946854 7.670443 2.550809 8.971987 1.523240 10.197370 0.000000 12.949637 1.778581 6.423136 5.079973 7.639115 3.902414 8.965538 2.553567 10.237670 1.525254 11.512931 0.000000 6.843256 6.997513 1.096995 2.156715 2.153649 2.764942 2.785359 4.195091 4.238516 5.189053 5.225064 6.590217 0.000000 6.799552 7.359573 1.096913 2.156425 2.158153 2.809003 2.786989 4.210100 4.216971 5.234445 5.199246 6.620029 1.760973 0.000000 7.936896 5.238649 2.155653 1.097252 2.760206 2.154805 4.198909 2.753213 5.264831 4.166128 6.637897 5.195690 2.519721 3.058376 0.000000 7.943001 5.688020 2.154360 1.096981 2.804006 2.158708 4.225906 2.737431 5.289577 4.169824 6.649651 5.191654 3.057653 2.481741 1.760876 0.000000 5.389376 8.081440 2.155209 2.784756 1.096910 4.227609 2.155592 5.203363 2.814755 6.605021 4.227860 7.726724 3.057241 2.504030 3.068782 2.580876 0.000000 5.444929 7.756318 2.158943 2.789634 1.096832 4.201158 2.155629 5.194399 2.849039 6.571364 4.259768 7.703771 2.501298 3.062988 2.538527 3.143560 1.760952 0.000000 9.331880 4.708864 2.804012 2.158794 4.210466 1.096639 5.244388 2.164177 6.659574 2.748747 7.752114 4.177812 2.558443 3.167231 2.492690 3.063236 4.749421 4.369123 0.000000 9.325906 5.227275 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5.396917 8.176041 1.545164 2.579442 0.000000 9.325006 4.743326 2.579986 1.545126 3.961977 0.000000 4.243864 9.563947 2.579837 3.962334 1.546300 5.159818 0.000000 10.552052 3.350631 3.961131 2.578323 5.157762 1.544791 6.504333 0.000000 2.828030 10.698518 3.958524 5.151616 2.572212 6.500132 1.549856 7.729912 0.000000 11.881847 2.837845 5.149934 3.954237 6.496451 2.569955 7.729762 1.543602 9.054228 0.000000 1.898092 12.042320 5.122425 6.467639 3.924846 7.702403 2.542595 9.030377 1.528194 10.272351 0.000000 13.137526 1.901682 6.501246 5.163562 7.742817 3.952850 9.067390 2.585781 10.314955 1.528154 11.601855 0.000000 6.966913 7.157649 1.110211 2.179870 2.180557 2.809244 2.810115 4.250252 4.251669 5.267802 5.243907 6.680531 0.000000 6.963575 7.529744 1.110349 2.180152 2.180672 2.807737 2.807342 4.248339 4.248840 5.266151 5.241223 6.668106 1.776680 0.000000 8.035096 5.437880 2.180546 1.109859 2.809700 2.179249 4.252762 2.806404 5.270342 4.242982 6.649954 5.295222 2.534667 3.095961 0.000000 8.029255 5.920798 2.180303 1.110222 2.807112 2.180345 4.249052 2.806033 5.265239 4.244215 6.645551 5.282317 3.095671 2.536443 1.775811 0.000000 5.479296 8.337211 2.180426 2.807740 1.109812 4.249264 2.180357 5.274262 2.795213 6.675757 4.213537 7.821310 3.096094 2.536933 3.132686 2.577885 0.000000 5.480591 8.006575 2.180563 2.810516 1.109695 4.252318 2.180329 5.278969 2.796626 6.679602 4.213080 7.835062 2.534713 3.096277 2.583932 3.133258 1.776334 0.000000 9.470905 4.835296 2.810085 2.179495 4.251303 1.110256 5.280450 2.179084 6.684157 2.796294 7.785561 4.238648 2.582030 3.133853 2.532017 3.095467 4.785068 4.444651 0.000000 9.463204 5.378396 2.805866 2.180166 4.247621 1.110725 5.273525 2.183427 6.677494 2.800834 7.777942 4.227101 3.129300 2.575537 3.095206 2.537902 4.440980 4.784587 1.776725 0.000000 4.549084 9.613075 2.808885 4.250939 2.180213 5.279399 1.109866 6.685626 2.189230 7.810314 2.775570 9.198327 2.581987 3.131719 4.445308 4.784267 3.095111 2.533311 5.164014 5.453766 0.000000 4.549343 9.889424 2.807356 4.248101 2.180113 5.275439 1.109839 6.680685 2.189059 7.805510 2.777623 9.185275 3.133834 2.577258 4.784951 4.439331 2.534254 3.094971 5.458425 5.152791 1.778512 0.000000 10.596874 3.730173 4.252135 2.811255 5.278991 2.181902 6.685852 1.110319 7.809617 2.179868 9.161686 2.813650 4.787494 4.443162 3.135521 2.581445 5.159322 5.462214 3.096479 2.540066 7.039636 6.806005 0.000000 10.605952 2.895277 4.256469 2.814353 5.284592 2.182963 6.692862 1.107581 7.817594 2.173593 9.169694 2.831777 4.449517 4.789035 2.586558 3.136026 5.461732 5.170486 2.535286 3.099464 6.818447 7.041159 1.777227 0.000000 2.983694 10.828865 4.252000 5.276297 2.810130 6.683934 2.187776 7.813998 1.106703 9.188381 2.164548 10.379383 4.789943 4.444887 5.457589 5.154187 2.576320 3.132581 7.039790 6.805435 3.103795 2.542403 7.735607 7.945395 0.000000 2.984729 10.574705 4.251898 5.276626 2.808312 6.685605 2.187919 7.816261 1.106675 9.190865 2.164313 10.389002 4.447880 4.787367 5.159818 5.451855 3.127336 2.575915 6.812899 7.035108 2.544564 3.103766 7.939770 7.746354 1.779102 0.000000 12.002870 2.996553 5.275156 4.249865 6.683532 2.806361 7.816687 2.186423 9.193562 1.107271 10.340578 2.164180 5.157197 5.450830 4.444217 4.785112 7.034849 6.811964 2.575204 3.127689 7.739166 7.934634 3.099713 2.538904 9.456188 9.291404 0.000000 11.993075 3.802913 5.269911 4.243807 6.676459 2.802476 7.809425 2.180303 9.184767 1.112490 10.332457 2.133308 5.451006 5.148988 4.779765 4.436114 6.799155 7.032589 3.128626 2.573465 7.934327 7.726226 2.530536 3.091879 9.277914 9.450670 1.777596 0.000000 2.427999 12.156170 5.323180 6.724049 4.281496 7.866749 2.848149 9.241122 2.200652 10.417774 1.101221 11.785984 5.211570 5.508818 6.842648 7.069696 4.807793 4.459907 7.793497 7.989188 2.629861 3.185838 9.498586 9.335640 3.101649 2.530021 10.368692 10.515229 0.000000 2.428025 12.380980 5.322447 6.723293 4.282385 7.864510 2.847190 9.238610 2.200930 10.414760 1.101242 11.776750 5.509882 5.207992 7.073196 6.838848 4.463460 4.808255 7.994746 7.783454 3.180750 2.630916 9.325480 9.503668 2.531594 3.101735 10.518013 10.356817 1.807376 0.000000 13.188505 2.428221 6.706441 5.297741 7.839331 4.269572 9.220798 2.824421 10.390568 2.201292 11.725683 1.101588 7.055143 6.834109 5.469487 5.183691 7.761557 7.960364 4.796371 4.473394 9.478891 9.311199 2.602407 3.127502 10.337854 10.487016 3.102277 2.563279 12.008254 11.875661 0.000000 14.057082 2.422704 7.345914 6.095638 8.662751 4.766932 9.925214 3.547989 11.229344 2.200869 12.467397 1.100595 7.452382 7.431602 6.281635 6.260107 8.777995 8.798401 4.927118 4.903070 10.005925 9.986480 3.820884 3.850882 11.323171 11.338610 2.527022 2.477517 12.616325 12.601479 1.809937 0.000000 3.1331571 0.0984655 0.0966554 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 34240 LenC2= 5855 LenP2D= 18380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.32D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 157 158 158 159 159 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1312.14659477604 -1312.24102948134 -0.094434705292 -1312.44991140405 -0.208881922711 -1312.45120309538 -0.001291691336 -1312.45307957348 -0.001876478093 -1312.45309138965 -0.000011816171 -1312.45309463168 -0.000003242033 -1312.45337726404 -0.000282632357 -1312.45337737118 -0.000000107143 -1312.45337736310 0.000000008078 -1312.45337739700 -0.000000033901 -1312.45337739723 -0.000000000231 -1312.45337739726 -0.000000000028 -1312.45337739726 0.000000000001 -1312.45337740 14 1.308399200139e+03 -4.702946911506e+03 1.278946801562e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.21155205e-01 1.11720652e+00 1.22941177e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 17 17 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 0.034867713 -0.020382396 0.009598466 -0.006736757 -0.037359656 -0.017416537 0.000336731 -0.001660151 -0.000365655 0.004247795 0.002818152 -0.002136861 0.004588493 -0.001727534 0.001446893 0.002097199 -0.005493161 0.005304475 0.001019733 0.007235168 -0.003099356 0.001237987 0.007415695 -0.004800333 -0.007729738 -0.003914255 0.002104080 -0.000729503 -0.008153273 0.000212504 -0.028892292 0.016169070 -0.007738467 0.002815483 0.035876978 0.014437436 -0.000230111 0.002684900 -0.008114172 0.000870554 0.007765610 0.003093467 -0.000704918 -0.007516085 -0.002718688 -0.000492963 -0.002160032 0.007917487 -0.000114402 -0.002860195 0.008117155 -0.001187346 -0.007787957 -0.002931303 -0.000567587 0.001755513 -0.007748919 0.000635032 0.008093102 0.002450815 -0.000745804 0.002697577 -0.008386137 -0.000396161 0.008290818 0.002892191 0.000259344 -0.001586729 0.007953049 -0.002543178 -0.006521260 -0.002350873 0.002090540 -0.001907026 0.006533531 0.001965298 -0.006523624 -0.002514641 -0.000354548 0.000982386 -0.006741767 -0.001058188 0.007215782 0.003972101 0.000266778 0.000923639 -0.005512648 0.000213807 0.004957788 0.002531344 0.000229114 -0.001442553 0.005650932 -0.005258103 0.002113710 -0.001639569 0.037359656 0.008967915 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1312.46565429217 -1312.46573059265 -0.000076300485 -1312.46573023396 0.000000358691 -1312.46591250217 -0.000182268205 -1312.46591254951 -0.000000047340 -1312.46591255965 -0.000000010140 -1312.46591264949 -0.000000089841 -1312.46591265002 -0.000000000533 -1312.46591265004 -0.000000000021 -1312.46591265005 -0.000000000003 -1312.46591265 10 1.307611692179e+03 -4.672654629581e+03 1.264333259202e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.679136 -100.677212 -9.955298 -9.952126 -9.909961 -9.905900 -9.902868 -9.896357 -9.895143 -9.894091 -9.893724 -9.892409 -9.157844 -9.155924 -6.983394 -6.981526 -6.970145 -6.969891 -6.968141 -6.967979 -0.768552 -0.766288 -0.735792 -0.717920 -0.692221 -0.660390 -0.622508 -0.581644 -0.546621 -0.529704 -0.519745 -0.518364 -0.443015 -0.433581 -0.417683 -0.410343 -0.393112 -0.388162 -0.385273 -0.374215 -0.359932 -0.352509 -0.339583 -0.332766 -0.317467 -0.313817 -0.310311 -0.297638 -0.294289 -0.286484 -0.284667 -0.279773 -0.272748 -0.247104 -0.244727 -0.243786 -0.242797 -0.024085 -0.021578 0.076012 0.077170 0.084770 0.087644 0.095925 0.101566 0.119675 0.125484 0.129169 0.139787 0.143572 0.147333 0.153688 0.159281 0.166248 0.169908 0.175402 0.181434 0.183260 0.187592 0.188731 0.193351 0.207814 0.216519 0.224407 0.228910 0.233626 0.236648 0.249648 0.253323 0.279948 0.282100 0.290647 0.296993 0.297365 0.301952 0.306392 0.311263 0.332876 0.340745 0.346145 0.365578 0.370346 0.377214 0.392443 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 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|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 0.74382 1.22405 0.97395 1.01223 1.07982 0.92914 1.78955 1.79650 1.80148 0.22889 0.22838 0.22803 0.74917 0.83748 0.90055 0.73841 0.86294 0.96044 0.74382 1.22405 0.97382 1.01263 1.07855 0.93077 1.80206 1.78766 1.79781 0.22796 0.22905 0.22835 0.90769 0.72524 0.85358 0.98809 0.68762 0.89152 1.17431 0.81421 0.72354 0.61985 0.85877 0.88564 0.90747 0.04991 0.15575 0.19303 1.17431 0.81422 0.72345 0.62053 0.85749 0.88716 0.90775 0.04827 0.15635 0.19478 1.17431 0.81422 0.72389 0.62066 0.85447 0.88759 0.90956 0.04473 0.15489 0.19417 1.17431 0.81422 0.72359 0.62008 0.85910 0.88530 0.90774 0.04535 0.15282 0.18825 1.17431 0.81423 0.72361 0.62407 0.85246 0.88784 0.91067 0.05266 0.15143 0.18407 1.17430 0.81424 0.72393 0.61627 0.85128 0.89663 0.90901 0.03456 0.15144 0.17468 1.17429 0.81425 0.72606 0.59838 0.84055 0.89705 0.92443 0.00732 0.15008 0.18409 1.17430 0.81424 0.72588 0.59953 0.85159 0.88594 0.92229 0.01103 0.15360 0.21138 1.17448 0.81408 0.73271 0.78590 0.76072 0.86633 0.94663 0.08376 0.17960 0.25881 1.17449 0.81408 0.73272 0.78854 0.93278 0.74629 0.89237 0.17315 0.12708 0.20999 0.51365 0.29119 0.51371 0.29321 0.51344 0.28752 0.51363 0.29248 0.51348 0.28931 0.51344 0.28773 0.51343 0.29139 0.51373 0.29813 0.51326 0.29060 0.51332 0.29122 0.51318 0.29923 0.51110 0.27025 0.51144 0.26789 0.51141 0.26737 0.51083 0.25945 0.50913 0.28683 0.51172 0.22865 0.51174 0.22901 0.51093 0.23359 0.51207 0.22266 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 Cl Cl 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 -0.084825 -0.090269 -0.382489 -0.384304 -0.378487 -0.370766 -0.375361 -0.346349 -0.316513 -0.349781 -0.603024 -0.591481 0.195154 0.193084 0.199036 0.193887 0.197210 0.198831 0.195180 0.188141 0.196143 0.195458 0.187580 0.218650 0.220674 0.221215 0.229719 0.204041 0.259634 0.259255 0.255485 0.265271 0.00000 -6.65996828e-01 1.26906633e+00 2.04207233e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6928 3.2256 0.5190 3.6796 -128.0959 -92.0938 -88.7448 -5.3730 -9.5337 0.0082 -25.1178 10.8844 14.2334 -5.3730 -9.5337 0.0082 -204.6769 40.0650 8.4906 5.0694 143.6667 23.1278 -4.1965 13.0001 3.1291 3.9275 -15021.1293 -444.7305 -201.8081 -266.2936 -441.7950 -70.3666 0.7653 -110.3536 -15.1202 -2205.9868 -2081.3544 -110.4662 -25.2952 -26.2590 -19.3181 0 -1312.4659127 2.566E-9 6.841E-5 -18.6744337,8.0922606,10.5821731,-3.994659,-7.0880862,0.0060798 C01 [X(C10H20Cl2)] -0.6659968 1.2690663 0.2042072 @ -0.000080827 0.000029982 -0.000006463 -0.000025780 -0.000024104 -0.000006158 0.000067628 0.000036036 -0.000016745 -0.000047750 -0.000065349 0.000038999 0.000024396 0.000039351 -0.000014360 0.000008131 0.000186598 -0.000112437 -0.000171858 -0.000120795 0.000068169 -0.000011133 -0.000216089 0.000090652 0.000284376 0.000134352 -0.000070896 -0.000196501 0.000012869 0.000027752 -0.000068836 -0.000102024 0.000056016 0.000186263 0.000125860 0.000032864 -0.000011295 -0.000004019 0.000040978 0.000000724 -0.000057145 -0.000014526 0.000004675 0.000026404 0.000012941 0.000009757 0.000038315 -0.000051497 0.000010852 0.000001306 -0.000041881 -0.000011981 0.000033537 0.000025231 0.000005550 -0.000029146 0.000055609 -0.000004765 -0.000084433 -0.000001868 0.000005976 0.000006576 0.000015078 0.000004619 0.000015714 -0.000025553 -0.000008888 0.000050805 -0.000056370 0.000048162 0.000082111 0.000013607 -0.000013959 0.000003578 -0.000013361 -0.000001452 0.000009735 0.000007292 -0.000000949 0.000002427 0.000012494 0.000049695 -0.000076331 -0.000018314 0.000006959 0.000007789 0.000027450 0.000007611 -0.000014030 -0.000030673 -0.000041599 0.000000920 -0.000032188 -0.000027802 -0.000050801 -0.000011840 191.01299999999992 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000075101 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C10H20Cl2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 191.01299999999992 0 1 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1026.inp" -scrdir="/scratch/" chk=000075101-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 000075101 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 35 35 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 34.9688527 34.9688527 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 3 3 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 (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| 0.000311 0.000071 0.112156 0.027130 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.743922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 788.2437576671 176 392 176 57 57 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 32 32 32 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 0 191.01299999999992 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.472887 0.000000 6.769459 7.093482 0.000000 7.974666 5.689927 1.545162 0.000000 5.396917 8.176042 1.545164 2.579442 0.000000 9.325006 4.743326 2.579987 1.545127 3.961977 0.000000 4.243864 9.563947 2.579837 3.962335 1.546300 5.159819 0.000000 10.552052 3.350632 3.961131 2.578323 5.157762 1.544791 6.504333 0.000000 2.828030 10.698518 3.958523 5.151615 2.572211 6.500132 1.549855 7.729911 0.000000 11.881848 2.837844 5.149935 3.954237 6.496451 2.569955 7.729763 1.543602 9.054228 0.000000 1.898092 12.042321 5.122424 6.467639 3.924846 7.702404 2.542595 9.030376 1.528195 10.272351 0.000000 13.137526 1.901682 6.501247 5.163563 7.742817 3.952850 9.067390 2.585781 10.314955 1.528153 11.601856 0.000000 6.966913 7.157650 1.110211 2.179871 2.180557 2.809245 2.810115 4.250252 4.251668 5.267803 5.243907 6.680532 0.000000 6.963574 7.529744 1.110349 2.180152 2.180671 2.807738 2.807342 4.248339 4.248840 5.266152 5.241223 6.668107 1.776681 0.000000 8.035096 5.437880 2.180547 1.109858 2.809699 2.179249 4.252762 2.806404 5.270341 4.242982 6.649954 5.295223 2.534667 3.095961 0.000000 8.029255 5.920798 2.180303 1.110222 2.807112 2.180345 4.249052 2.806033 5.265238 4.244216 6.645550 5.282317 3.095672 2.536443 1.775811 0.000000 5.479296 8.337212 2.180426 2.807740 1.109812 4.249265 2.180357 5.274262 2.795213 6.675758 4.213537 7.821310 3.096094 2.536933 3.132686 2.577885 0.000000 5.480591 8.006576 2.180564 2.810516 1.109695 4.252319 2.180329 5.278970 2.796626 6.679603 4.213080 7.835063 2.534714 3.096278 2.583932 3.133258 1.776335 0.000000 9.470905 4.835296 2.810085 2.179495 4.251303 1.110256 5.280450 2.179084 6.684157 2.796295 7.785561 4.238648 2.582030 3.133853 2.532017 3.095467 4.785068 4.444651 0.000000 9.463204 5.378396 2.805866 2.180167 4.247621 1.110725 5.273526 2.183427 6.677494 2.800834 7.777942 4.227101 3.129300 2.575538 3.095207 2.537903 4.440980 4.784588 1.776726 0.000000 4.549084 9.613075 2.808885 4.250939 2.180213 5.279399 1.109866 6.685626 2.189230 7.810315 2.775571 9.198328 2.581986 3.131719 4.445307 4.784267 3.095112 2.533311 5.164013 5.453766 0.000000 4.549343 9.889424 2.807356 4.248101 2.180113 5.275440 1.109840 6.680685 2.189059 7.805511 2.777622 9.185275 3.133835 2.577258 4.784951 4.439331 2.534254 3.094972 5.458425 5.152791 1.778513 0.000000 10.596874 3.730174 4.252136 2.811255 5.278991 2.181902 6.685853 1.110320 7.809617 2.179868 9.161686 2.813650 4.787495 4.443162 3.135521 2.581445 5.159323 5.462214 3.096479 2.540067 7.039637 6.806005 0.000000 10.605951 2.895278 4.256470 2.814352 5.284591 2.182962 6.692862 1.107581 7.817594 2.173593 9.169693 2.831777 4.449517 4.789034 2.586558 3.136025 5.461732 5.170487 2.535285 3.099463 6.818447 7.041159 1.777226 0.000000 2.983693 10.828865 4.252000 5.276297 2.810131 6.683935 2.187776 7.813998 1.106703 9.188382 2.164548 10.379384 4.789943 4.444887 5.457589 5.154187 2.576321 3.132581 7.039790 6.805436 3.103796 2.542403 7.735608 7.945394 0.000000 2.984729 10.574705 4.251898 5.276626 2.808312 6.685605 2.187919 7.816261 1.106676 9.190865 2.164313 10.389002 4.447880 4.787367 5.159817 5.451855 3.127337 2.575915 6.812899 7.035108 2.544564 3.103766 7.939770 7.746354 1.779102 0.000000 12.002870 2.996553 5.275156 4.249865 6.683532 2.806360 7.816687 2.186423 9.193561 1.107272 10.340578 2.164180 5.157197 5.450831 4.444217 4.785112 7.034849 6.811964 2.575204 3.127689 7.739166 7.934634 3.099713 2.538903 9.456188 9.291404 0.000000 11.993076 3.802912 5.269911 4.243807 6.676459 2.802476 7.809426 2.180303 9.184767 1.112490 10.332457 2.133307 5.451007 5.148989 4.779765 4.436114 6.799155 7.032590 3.128627 2.573465 7.934328 7.726226 2.530536 3.091878 9.277914 9.450671 1.777596 0.000000 2.427999 12.156171 5.323179 6.724048 4.281496 7.866750 2.848148 9.241122 2.200652 10.417774 1.101221 11.785984 5.211570 5.508818 6.842648 7.069695 4.807793 4.459906 7.793497 7.989188 2.629861 3.185838 9.498586 9.335640 3.101648 2.530021 10.368691 10.515229 0.000000 2.428026 12.380980 5.322446 6.723293 4.282384 7.864510 2.847189 9.238610 2.200930 10.414760 1.101242 11.776749 5.509881 5.207991 7.073195 6.838847 4.463459 4.808255 7.994745 7.783454 3.180750 2.630915 9.325480 9.503667 2.531593 3.101735 10.518012 10.356816 1.807376 0.000000 13.188506 2.428220 6.706442 5.297742 7.839332 4.269572 9.220798 2.824422 10.390568 2.201291 11.725684 1.101588 7.055144 6.834109 5.469487 5.183692 7.761558 7.960365 4.796371 4.473394 9.478892 9.311200 2.602408 3.127503 10.337855 10.487017 3.102277 2.563278 12.008255 11.875661 0.000000 14.057082 2.422704 7.345914 6.095638 8.662751 4.766932 9.925214 3.547988 11.229344 2.200868 12.467396 1.100595 7.452382 7.431602 6.281635 6.260106 8.777995 8.798402 4.927118 4.903069 10.005924 9.986480 3.820883 3.850882 11.323171 11.338609 2.527022 2.477516 12.616325 12.601478 1.809936 0.000000 C10H20Cl2 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 0 191.01299999999992 AuxInfo=1/0/N:3,4,5,6,7,8,9,10,11,12,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:32ClClCCCCCCCCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s1s9;s2s10;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.1331576 0.0984655 0.0966554 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= 7260 NPrTT= 34240 LenC2= 5855 LenP2D= 18380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.32D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 157 157 157 157 157 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1312.17970191258 -1312.25834581916 -0.078643906574 -1312.45983874390 -0.201492924738 -1312.46053846803 -0.000699724136 -1312.46567085540 -0.005132387364 -1312.46570466200 -0.000033806602 -1312.46571213099 -0.000007468991 -1312.46592809576 -0.000215964765 -1312.46592823166 -0.000000135903 -1312.46592822780 0.000000003857 -1312.46592826505 -0.000000037253 -1312.46592826614 -0.000000001088 -1312.46592826620 -0.000000000055 -1312.46592826619 0.000000000011 -1312.46592827 14 1.307611555409e+03 -4.672654366005e+03 1.264333124662e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095625. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.85D-15 1.01D-09 XBig12= 1.22D+02 3.49D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.85D-15 1.01D-09 XBig12= 1.00D+01 8.48D-01. 96 vectors produced by pass 2 Test12= 6.85D-15 1.01D-09 XBig12= 4.98D-02 2.07D-02. 95 vectors produced by pass 3 Test12= 6.85D-15 1.01D-09 XBig12= 2.42D-05 5.28D-04. 40 vectors produced by pass 4 Test12= 6.85D-15 1.01D-09 XBig12= 1.09D-09 2.94D-06. 3 vectors produced by pass 5 Test12= 6.85D-15 1.01D-09 XBig12= 5.11D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 426 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.656 -3.603 114.234 3.119 0.778 98.112 200.429 -6.584 199.459 10.029 7.370 168.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1127S 2017-06-10T13:43:31.000+02:00 -100.67914 -100.67721 -9.95530 -9.95213 -9.90996 -9.90590 -9.90287 -9.89636 -9.89515 -9.89409 -9.89373 -9.89241 -9.15785 -9.15593 -6.98339 -6.98153 -6.97015 -6.96989 -6.96814 -6.96798 -0.76855 -0.76629 -0.73579 -0.71792 -0.69222 -0.66039 -0.62251 -0.58164 -0.54662 -0.52971 -0.51975 -0.51837 -0.44302 -0.43358 -0.41768 -0.41035 -0.39311 -0.38816 -0.38527 -0.37422 -0.35993 -0.35251 -0.33958 -0.33277 -0.31747 -0.31382 -0.31031 -0.29764 -0.29429 -0.28648 -0.28467 -0.27977 -0.27275 -0.24710 -0.24473 -0.24379 -0.24280 -0.02409 -0.02158 0.07601 0.07717 0.08477 0.08764 0.09593 0.10157 0.11967 0.12548 0.12917 0.13979 0.14357 0.14734 0.15369 0.15928 0.16625 0.16991 0.17540 0.18143 0.18326 0.18759 0.18873 0.19335 0.20781 0.21652 0.22441 0.22891 0.23362 0.23665 0.24965 0.25332 0.27994 0.28210 0.29065 0.29699 0.29736 0.30195 0.30639 0.31126 0.33287 0.34074 0.34614 0.36558 0.37034 0.37721 0.39244 0.40384 0.41584 0.44415 0.44846 0.45271 0.46418 0.48697 0.50023 0.50759 0.52453 0.52925 0.54203 0.57510 0.62226 0.64102 0.70097 0.71608 0.71846 0.74241 0.74336 0.80016 0.82437 0.84362 0.87618 0.91121 0.93438 0.94346 0.96100 0.96735 0.97786 0.98543 1.00428 1.01335 1.02596 1.03348 1.08303 1.08660 1.10421 1.11329 1.11655 1.13762 1.14777 1.16080 1.16595 1.16896 1.18908 1.20562 1.25621 1.29075 1.34687 1.44038 1.53860 5.90934 5.91357 5.91545 5.92080 5.93531 5.93680 8.66112 8.69587 22.45765 22.50346 22.54402 22.57487 22.60420 22.62804 22.64760 22.66566 22.67921 22.68507 217.53320 217.57333 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 Cl Cl 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 -0.084830 -0.090267 -0.382491 -0.384309 -0.378496 -0.370777 -0.375338 -0.346348 -0.316573 -0.349829 -0.602992 -0.591488 0.195154 0.193088 0.199041 0.193888 0.197210 0.198836 0.195181 0.188146 0.196139 0.195456 0.187582 0.218655 0.220686 0.221227 0.229733 0.204060 0.259631 0.259254 0.255490 0.265281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl C C C C C C C C C C -0.084830 -0.090267 0.005751 0.008620 0.017550 0.012549 0.016257 0.059889 0.125340 0.083964 -0.084106 -0.070717 0.00000 -6.46135519e-01 1.29147802e+00 1.02240320e-01 1.68656354e+02 -3.60304782e+00 1.14234100e+02 3.11879658e+00 7.78207961e-01 9.81120521e+01 -0.0016 0.0017 0.0025 1.6309 6.6132 15.7210 24.7308 35.9781 39.8218 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6059 35.7066 37.4735 57.0249 76.9387 85.4793 105.3497 118.3232 126.0755 151.1190 151.4792 180.2223 198.7110 253.0883 317.0651 345.1731 419.5861 466.3565 499.4553 595.3219 676.6972 722.9872 729.5678 745.1621 768.1360 804.9321 845.7316 877.0187 935.8600 975.6792 991.4169 1001.2712 1015.6265 1040.2920 1057.7787 1065.6209 1073.2553 1077.8383 1081.7256 1092.1988 1111.8090 1172.6496 1194.9833 1212.3359 1227.2386 1243.7507 1256.5937 1271.2518 1276.4284 1283.0043 1288.5372 1295.4825 1298.7147 1299.3457 1307.1585 1327.5946 1346.3175 1355.1518 1358.9812 1367.4787 1445.4789 1451.3460 1456.5074 1461.3127 1462.0591 1465.9489 1469.0468 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