Gaussian 09 GINC-KIMIK2032 CBGUSER 000283713 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 287.0539999999998 0 1 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19866.inp" -scrdir="/scratch/" chk=000283713.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 000283713 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 18 16 17 6 26 19 27 19 7 9 20 8 12 10 11 10 13 14 15 19 16 21 17 22 18 23 16 24 18 25 1.719 1.7233 1.419 0.9845 1.3803 0.9974 1.2105 1.5243 1.5226 1.1155 1.4351 1.3777 1.476 1.3943 1.4302 1.3803 1.3886 1.4185 1.4791 1.4102 1.0926 1.4077 1.0905 1.4071 1.0967 1.3867 1.0972 1.3915 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 8 8 15 7 7 16 9 9 17 10 10 18 11 11 16 1 1 12 2 2 13 14 14 17 4 4 5 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 27 7 9 20 9 20 20 8 12 12 10 11 11 10 13 13 9 14 14 15 19 19 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 13 18 18 17 25 25 5 11 11 110.9784 112.0977 112.8767 113.3786 103.112 102.2008 112.7718 112.8969 110.7283 126.8064 122.4652 107.8651 118.8638 133.257 110.571 127.5474 121.8779 108.5493 131.8063 119.6433 119.135 123.5578 117.3066 117.3038 121.6773 121.0177 117.0133 121.761 121.2255 119.2026 121.5559 119.2386 120.2186 119.1933 120.5866 118.5893 119.3977 122.0129 118.3466 119.1597 122.4934 119.7584 119.6933 120.5482 118.3172 110.4461 131.2315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 27 27 3 3 9 9 20 20 3 3 7 7 20 20 6 6 12 12 6 6 8 8 7 7 11 11 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 8 8 19 19 8 8 15 15 7 7 21 21 9 9 22 22 10 10 23 23 11 11 24 24 2 2 13 13 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 7 9 20 5 11 8 12 8 12 8 12 10 13 10 13 10 13 10 11 10 11 16 21 16 21 9 14 9 14 15 19 15 19 8 14 8 14 17 22 17 22 18 23 18 23 16 24 16 24 4 5 4 5 1 15 1 15 2 18 2 18 17 25 17 25 1 12 1 12 14 25 14 25 -60.0058 55.6077 178.0135 0.2691 -178.9925 124.7897 -55.3447 2.6581 -177.4763 -118.8407 61.0248 -124.7046 55.9856 -2.9166 177.7736 118.4962 -60.8136 -1.5029 179.6839 178.6246 -0.1885 -179.8303 0.5687 0.0207 -179.5803 -0.4187 179.9697 178.154 -1.4576 0.2959 -179.4307 -178.1529 2.1205 2.1838 -178.1493 -178.4606 1.2063 178.7502 -1.4091 -0.4889 179.3518 178.5353 -2.0929 -1.041 178.3308 -0.2477 179.3168 179.4959 -0.9396 -157.5323 23.3321 22.7364 -156.3992 -179.9036 0.0338 -0.2999 179.6375 179.8363 -0.367 -0.0053 179.7915 0.2194 -179.9268 -179.1671 0.6867 -179.9834 0.0797 0.4583 -179.4786 -179.6954 0.4521 0.5094 -179.3431 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 162 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 8293 LenP2D= 27133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.06D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00219 0.00668 0.01264 0.01435 0.01448 0.01552 0.01667 0.01787 0.01866 0.01895 0.01953 0.02035 0.02056 0.02074 0.02102 0.02118 0.02126 0.02163 0.02195 0.02213 0.02416 0.05340 0.06003 0.06900 0.07004 0.13806 0.14227 0.15393 0.15999 0.16000 0.16010 0.16059 0.16307 0.18948 0.22462 0.22853 0.23364 0.23549 0.24203 0.24747 0.24940 0.24997 0.25017 0.25448 0.25660 0.27484 0.29373 0.29462 0.32091 0.32848 0.33415 0.34035 0.34120 0.34525 0.34649 0.34785 0.35670 0.35985 0.37857 0.39219 0.40326 0.41694 0.42838 0.44014 0.44905 0.46010 0.46552 0.46976 0.48193 0.48404 0.48883 0.49836 0.50826 0.72833 0.99623 RFO step: Lambda=-4.65167220D-08. 1 2 0.00057804 0.00000014 0.00000012 0.00000009 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 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 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 3.43841 3.44345 2.78115 1.87492 2.65639 1.87924 2.37292 2.88224 2.87391 2.08970 2.71048 2.64353 2.82400 2.70733 2.70546 2.64899 2.67774 2.69940 2.81345 2.66628 2.06691 2.66635 2.06674 2.67242 2.05990 2.64516 2.06227 2.66358 2.06688 1.89671 1.89020 2.00336 2.01432 1.79115 1.78080 1.93600 1.94347 1.94323 2.18405 2.15589 1.87227 2.05258 2.35810 1.93739 2.20895 2.13680 1.88866 2.32158 2.07278 2.07654 2.16814 2.03850 2.04887 2.11007 2.12421 2.04624 2.11591 2.12102 2.08557 2.09972 2.09789 2.10920 2.07062 2.10337 2.08076 2.07927 2.12315 2.07540 2.07661 2.13117 2.09370 2.09557 2.09392 2.09117 1.95986 2.23214 -1.08501 0.97913 3.09621 0.00261 -3.13642 2.25478 -0.89263 0.06318 -3.08424 -2.00835 1.12741 -2.24682 0.90576 -0.06245 3.09012 2.00376 -1.12684 -0.04200 3.11960 3.10531 -0.01628 -3.13030 0.02069 0.00479 -3.12741 0.00065 -3.12055 3.11713 -0.00406 0.01454 -3.12431 -3.09999 0.04434 0.04095 -3.11765 -3.11109 0.01349 3.12705 -0.02113 -0.00239 3.13262 3.10606 -0.03671 -0.01344 3.12698 -0.00224 3.13734 3.13681 -0.00679 -3.12147 0.02294 0.02281 -3.11597 -3.13600 0.00854 -0.00388 3.14065 3.13557 -0.00884 0.00059 3.13936 0.00282 -3.13714 -3.13760 0.00563 3.13471 -0.00983 -0.00484 3.13381 -3.13569 0.00428 0.00873 -3.13449 0.00002 0.00001 0.00009 0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00010 0.00010 0.00003 0.00002 0.00006 0.00004 -0.00001 -0.00001 0.00003 -0.00007 0.00000 -0.00001 -0.00002 -0.00005 -0.00002 -0.00001 -0.00010 -0.00006 -0.00006 0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00006 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00004 -0.00003 0.00006 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00004 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00005 0.00006 -0.00001 0.00005 0.00004 0.00005 0.00003 0.00009 -0.00006 -0.00006 -0.00004 -0.00004 -0.00007 -0.00007 -0.00005 0.00004 -0.00006 0.00003 -0.00003 0.00005 0.00012 0.00006 0.00012 0.00006 0.00000 0.00005 0.00000 0.00005 -0.00015 -0.00017 -0.00008 -0.00009 -0.00004 -0.00003 -0.00012 -0.00011 0.00013 0.00014 0.00005 0.00006 -0.00014 -0.00006 -0.00005 0.00003 -0.00003 0.00000 -0.00004 -0.00001 -0.00004 -0.00010 -0.00005 -0.00011 0.00058 0.00065 0.00059 0.00066 -0.00008 -0.00008 -0.00013 -0.00013 0.00002 0.00001 -0.00005 -0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00010 0.00010 0.00016 0.00016 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00000 0.00022 0.00000 0.00003 -0.00004 -0.00001 -0.00006 -0.00006 -0.00005 0.00005 0.00004 0.00000 0.00007 0.00006 0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00006 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00011 -0.00007 -0.00010 -0.00006 0.00001 0.00010 0.00013 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00000 0.00002 -0.00006 0.00004 -0.00002 0.00006 -0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00001 0.00003 -0.00005 -0.00003 0.00008 0.00002 -0.00002 0.00001 -0.00003 0.00005 -0.00002 -0.00001 -0.00006 0.00007 0.00001 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00006 -0.00005 0.00011 0.00013 0.00001 0.00008 0.00014 -0.00003 -0.00055 -0.00057 -0.00040 -0.00042 -0.00060 -0.00062 0.00050 0.00043 0.00036 0.00029 0.00055 0.00048 0.00029 0.00011 0.00031 0.00013 0.00003 0.00005 0.00001 0.00002 -0.00005 -0.00031 0.00018 -0.00008 -0.00019 -0.00024 -0.00043 -0.00048 -0.00021 0.00001 -0.00014 0.00007 0.00008 -0.00007 0.00000 -0.00015 0.00019 0.00027 -0.00009 -0.00001 0.00011 0.00014 0.00015 0.00019 -0.00003 -0.00022 -0.00008 -0.00027 -0.00020 -0.00010 -0.00021 -0.00011 -0.00008 -0.00007 0.00008 0.00009 0.00003 0.00007 -0.00005 -0.00001 0.00014 0.00004 0.00011 0.00001 0.00007 0.00002 0.00006 0.00001 0.00015 0.00010 0.00032 0.00004 0.00005 0.00002 0.00002 -0.00007 -0.00008 -0.00003 -0.00003 0.00004 -0.00002 0.00006 0.00000 0.00001 0.00000 -0.00007 -0.00007 -0.00008 0.00000 -0.00005 -0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00009 -0.00015 -0.00008 -0.00012 -0.00007 0.00003 0.00011 0.00015 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00010 0.00008 -0.00004 0.00010 -0.00006 0.00005 0.00000 -0.00004 -0.00003 0.00001 0.00002 -0.00007 -0.00002 0.00009 0.00001 0.00003 -0.00004 -0.00008 0.00007 0.00001 -0.00001 -0.00007 0.00009 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00002 -0.00011 0.00000 0.00010 0.00017 0.00005 0.00012 0.00017 0.00006 -0.00061 -0.00063 -0.00044 -0.00046 -0.00067 -0.00070 0.00045 0.00046 0.00030 0.00031 0.00051 0.00052 0.00041 0.00017 0.00043 0.00020 0.00003 0.00010 0.00001 0.00007 -0.00021 -0.00047 0.00009 -0.00017 -0.00023 -0.00027 -0.00055 -0.00059 -0.00008 0.00015 -0.00009 0.00014 -0.00005 -0.00013 -0.00004 -0.00012 0.00016 0.00027 -0.00013 -0.00002 0.00007 0.00004 0.00011 0.00008 0.00055 0.00043 0.00051 0.00039 -0.00027 -0.00018 -0.00034 -0.00024 -0.00006 -0.00006 0.00002 0.00002 0.00004 0.00009 -0.00007 -0.00003 0.00024 0.00014 0.00027 0.00017 0.00006 0.00001 0.00006 0.00001 3.43857 3.44355 2.78147 1.87496 2.65644 1.87926 2.37294 2.88217 2.87383 2.08968 2.71045 2.64356 2.82398 2.70738 2.70547 2.64900 2.67773 2.69933 2.81338 2.66620 2.06691 2.66631 2.06673 2.67242 2.05989 2.64519 2.06226 2.66357 2.06688 1.89663 1.89005 2.00328 2.01420 1.79108 1.78083 1.93611 1.94362 1.94324 2.18404 2.15589 1.87229 2.05256 2.35811 1.93741 2.20885 2.13688 1.88862 2.32168 2.07272 2.07659 2.16813 2.03846 2.04883 2.11007 2.12424 2.04617 2.11589 2.12111 2.08559 2.09975 2.09785 2.10912 2.07068 2.10338 2.08075 2.07920 2.12324 2.07541 2.07656 2.13121 2.09369 2.09555 2.09394 2.09107 1.95987 2.23225 -1.08484 0.97918 3.09634 0.00278 -3.13636 2.25417 -0.89327 0.06274 -3.08470 -2.00903 1.12672 -2.24637 0.90622 -0.06215 3.09044 2.00428 -1.12632 -0.04158 3.11977 3.10575 -0.01609 -3.13027 0.02079 0.00479 -3.12734 0.00045 -3.12102 3.11723 -0.00424 0.01431 -3.12458 -3.10054 0.04375 0.04088 -3.11750 -3.11118 0.01363 3.12700 -0.02126 -0.00243 3.13249 3.10621 -0.03644 -0.01357 3.12697 -0.00217 3.13738 3.13692 -0.00671 -3.12092 0.02337 0.02332 -3.11558 -3.13628 0.00836 -0.00423 3.14041 3.13552 -0.00890 0.00061 3.13938 0.00286 -3.13705 -3.13767 0.00560 3.13495 -0.00969 -0.00457 3.13398 -3.13563 0.00429 0.00879 -3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000013 0.003238 0.000578 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.675053e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 18 16 17 6 26 19 27 19 7 9 20 8 12 10 11 10 13 14 15 19 16 21 17 22 18 23 16 24 18 25 1.8195 1.8222 1.4717 0.9922 1.4057 0.9945 1.2557 1.5252 1.5208 1.1058 1.4343 1.3989 1.4944 1.4327 1.4317 1.4018 1.417 1.4285 1.4888 1.4109 1.0938 1.411 1.0937 1.4142 1.0901 1.3998 1.0913 1.4095 1.0937 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 19 3 3 3 7 7 9 6 6 8 7 7 10 6 6 10 8 8 9 8 8 15 7 7 16 9 9 17 10 10 18 11 11 16 1 1 12 2 2 13 14 14 17 4 4 5 3 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 26 27 7 9 20 9 20 20 8 12 12 10 11 11 10 13 13 9 14 14 15 19 19 16 21 21 17 22 22 18 23 23 16 24 24 12 15 15 13 18 18 17 25 25 5 11 11 108.6737 108.3006 114.7839 115.412 102.6256 102.0325 110.9245 111.3528 111.3391 125.1367 123.5234 107.273 117.6042 135.1091 111.0041 126.5632 122.4296 108.2121 133.0169 118.7616 118.9771 124.2252 116.7975 117.3914 120.8978 121.7085 117.2407 121.2327 121.5255 119.4945 120.3051 120.2004 120.8482 118.6376 120.5142 119.2187 119.1334 121.6477 118.9118 118.9808 122.1072 119.96 120.0673 119.9726 119.8154 112.292 127.8925 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 26 27 27 3 3 9 9 20 20 3 3 7 7 20 20 6 6 12 12 6 6 8 8 7 7 11 11 7 7 10 10 6 6 13 13 6 6 10 10 8 8 9 9 8 8 19 19 8 8 15 15 7 7 21 21 9 9 22 22 10 10 23 23 11 11 24 24 2 2 13 3 3 3 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 6 6 19 19 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 12 12 12 12 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 19 19 19 19 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 7 9 20 5 11 8 12 8 12 8 12 10 13 10 13 10 13 10 11 10 11 16 21 16 21 9 14 9 14 15 19 15 19 8 14 8 14 17 22 17 22 18 23 18 23 16 24 16 24 4 5 4 5 1 15 1 15 2 18 2 18 17 25 17 25 1 12 1 12 14 25 14 -62.1665 56.0999 177.3999 0.1497 -179.7036 129.1897 -51.1442 3.62 -176.7138 -115.0701 64.5961 -128.7334 51.8959 -3.5783 177.051 114.8073 -64.5634 -2.4061 178.7397 177.9214 -0.9328 -179.3528 1.1855 0.2742 -179.1875 0.0374 -178.7941 178.5986 -0.2329 0.833 -179.01 -177.6166 2.5404 2.3465 -178.6281 -178.2524 0.773 179.167 -1.2104 -0.1369 179.4857 177.964 -2.1032 -0.7698 179.163 -0.1285 179.7565 179.7261 -0.3889 -178.8469 1.3144 1.307 -178.5318 -179.6796 0.4892 -0.2226 179.9463 179.6552 -0.5065 0.0338 179.8721 0.1618 -179.7448 -179.771 0.3224 179.6057 -0.563 -0.2771 179.5542 -179.6617 0.245 0.5001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.0539999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.257425 0.000000 5.656917 5.691975 0.000000 5.075659 8.610837 6.900064 0.000000 6.296002 6.820155 6.459106 2.226176 0.000000 5.290824 5.298073 1.419049 6.044869 5.382378 0.000000 3.959750 6.324114 2.453373 4.753669 4.496250 1.524318 0.000000 4.514247 5.948620 3.491449 3.641966 3.086144 2.435516 1.435143 0.000000 6.325519 3.959963 2.459046 5.822170 4.682958 1.522646 2.371292 2.359496 0.000000 5.958819 4.498531 3.489243 4.509960 3.258802 2.427831 2.353269 1.475998 1.430225 0.000000 4.010763 7.105536 4.701650 2.349334 2.452150 3.743711 2.436284 1.394269 3.735424 2.634966 0.000000 2.695110 7.680587 3.115135 4.938328 5.229647 2.595784 1.377734 2.465868 3.721426 3.673355 2.848354 0.000000 7.685495 2.693498 3.141068 6.950156 5.555109 2.604873 3.726990 3.677140 1.380311 2.456817 5.011734 5.047085 0.000000 7.105267 4.001981 4.711057 4.631810 2.881735 3.736499 3.720443 2.615248 2.436901 1.388641 3.357298 4.998430 2.846326 0.000000 2.686650 8.360555 5.076292 2.660237 3.618177 4.291204 2.777724 2.425240 4.718213 3.865257 1.418460 2.446426 6.074197 4.746779 0.000000 1.718982 8.589813 4.427653 4.031683 4.838446 3.840501 2.381027 2.795295 4.697201 4.243360 2.432077 1.410210 6.073049 5.391422 1.386716 0.000000 8.584211 1.723301 4.451839 6.986239 5.294320 3.840024 4.688264 4.228150 2.377363 2.775295 5.388446 6.061024 1.407678 2.420714 6.637942 6.899831 0.000000 8.355487 2.691234 5.102199 5.989663 4.138363 4.291947 4.706600 3.844351 2.782692 2.411432 4.738741 6.061335 2.454029 1.407120 6.105522 6.637036 1.391478 0.000000 5.153948 7.332603 5.954886 1.380348 1.210496 4.964813 3.825433 2.532095 4.585413 3.227453 1.479062 4.325561 5.674740 3.337653 2.474787 3.758218 5.693562 4.720557 0.000000 5.582601 5.592819 1.994074 6.783833 6.047818 1.115532 2.210045 3.203604 2.210111 3.195269 4.440977 2.985356 2.997473 4.428447 4.872638 4.283703 4.284281 4.869723 5.675105 0.000000 2.853945 8.164709 3.046964 5.992131 6.312980 2.879470 2.161712 3.462822 4.262126 4.511200 3.940951 1.092625 5.475956 5.881983 3.434624 2.184150 6.638873 6.825879 5.417846 3.020468 0.000000 8.173355 2.851697 3.081896 7.934331 6.619879 2.895940 4.275259 4.520114 2.163116 3.453827 5.897903 5.482629 1.090496 3.936781 6.840552 6.654859 2.182273 3.440503 6.679702 3.044717 5.712446 0.000000 7.199856 4.856907 5.606673 3.950366 1.997601 4.600769 4.278557 2.951372 3.445192 2.173695 3.226879 5.417056 3.942715 1.096671 4.641231 5.534859 3.409054 2.165680 2.732472 5.303058 6.399323 5.033095 0.000000 2.843154 9.275662 6.147770 2.285948 3.820209 5.387518 3.874903 3.415179 5.754334 4.789887 2.175821 3.439613 7.090337 5.502345 1.097226 2.162251 7.556261 6.897457 2.656245 5.954465 4.338951 7.895475 5.209509 0.000000 9.267305 2.842631 6.172764 6.407960 4.425955 5.382526 5.737350 4.763581 3.874107 3.399902 5.489331 7.072760 3.439277 2.166334 6.894499 7.551349 2.161368 1.091509 5.209656 5.942075 7.876196 4.336779 2.483515 7.592654 0.000000 5.732528 5.710146 0.984528 6.607104 6.275564 1.995836 2.667512 3.465787 2.644056 3.452224 4.582951 3.337845 3.312356 4.576060 5.000274 4.481004 4.457409 4.993185 5.747861 2.849678 3.418199 3.391433 5.412543 6.023554 6.018454 0.000000 6.011630 8.962617 7.765023 0.997370 2.334047 6.882657 5.659780 4.456007 6.510728 5.133854 3.240161 5.917982 7.542951 5.008462 3.642892 5.020410 7.412501 6.290676 1.983913 7.622496 6.979212 8.569406 4.159728 3.186263 6.549260 7.446394 0.000000 0.5618434 0.1797000 0.1379198 -10.05325 -9.97817 -9.97691 -9.97018 -9.94925 -9.94646 -9.93616 -9.93487 -9.93449 -9.93180 -9.92825 -9.92535 -9.92218 -9.91486 -9.20035 -9.19410 -7.02567 -7.01931 -7.01227 -7.01155 -7.00614 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5.265518 6.449052 5.049543 0.000000 2.912963 9.483476 6.230475 2.225586 3.903192 5.398412 3.880741 3.447889 5.791032 4.852872 2.173866 3.441455 7.157769 5.627404 1.091306 2.168299 7.663934 7.023741 2.648837 5.908485 4.351838 7.938904 5.349157 0.000000 9.481832 2.911511 6.261623 6.737009 4.493586 5.406021 5.777311 4.828099 3.895890 3.438993 5.625781 7.144023 3.451460 2.178555 7.031649 7.664657 2.173327 1.093746 5.419093 5.927210 7.914554 4.356538 2.510503 7.745144 0.000000 5.848646 5.810059 0.992165 6.998891 6.314979 2.021239 2.735769 3.582336 2.700657 3.557937 4.732678 3.368750 3.333754 4.694403 5.111495 4.543456 4.503193 5.080543 5.939904 2.863517 3.376404 3.356515 5.529055 6.137344 6.107108 0.000000 6.094707 9.299296 8.011668 0.994453 2.346809 6.961268 5.707114 4.519734 6.629510 5.257928 3.255919 5.962705 7.716802 5.202255 3.658401 5.056412 7.637421 6.519670 1.960314 7.575768 7.030214 8.733494 4.366143 3.181784 6.816496 7.784331 0.000000 0.5467472 0.1715910 0.1315929 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= 205 206 206 206 206 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 9591 NPrTT= 48626 LenC2= 8236 LenP2D= 26858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1682.61505245805 -1682.62540273668 -0.010350278633 -1682.84442469558 -0.219021958905 -1682.76322686406 0.081197831522 -1682.94463938812 -0.181412524054 -1682.94890574236 -0.004266354247 -1682.94964384026 -0.000738097897 -1682.94981651848 -0.000172678216 -1682.94982560153 -0.000009083059 -1682.94989930212 -0.000073700581 -1682.94989913328 0.000000168835 -1682.94989946872 -0.000000335435 -1682.94989984219 -0.000000373473 -1682.94989987113 -0.000000028941 -1682.94989987379 -0.000000002658 -1682.94989987409 -0.000000000306 -1682.94989987406 0.000000000035 -1682.94989987409 -0.000000000037 -1682.94989987 18 1.677902499587e+03 -7.087981411733e+03 2.166898714924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37978729e-01 4.56437591e-01 -3.50838536e-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 17 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.045427720 -0.015938375 -0.000502427 -0.046732338 -0.004166966 0.000752065 -0.003556315 -0.031591635 -0.015701387 0.027168855 0.006888459 -0.014237711 -0.057931749 0.033512387 0.022923728 0.001020739 0.013072376 0.013049982 -0.013635574 0.009140743 0.005185731 -0.012328559 -0.014384687 0.005189156 0.015764996 0.003365067 0.005146899 0.007439580 -0.012569215 0.002186140 0.008693885 0.009026396 -0.001211697 0.005908811 -0.005608962 0.000377714 -0.005466164 -0.003558808 0.000617031 -0.006878382 0.021142399 -0.003712575 0.003754158 0.010726236 -0.002088591 -0.026716209 0.003474435 0.000766486 0.022471832 -0.004696685 -0.000266013 0.004272442 0.010513199 -0.001327850 0.041802530 -0.023045615 -0.015074092 0.000798077 0.006306651 -0.003625057 0.000036016 -0.000912127 0.000267118 -0.001161837 -0.001940161 0.000472641 -0.001792719 -0.004826374 0.001663913 -0.003097012 -0.002546877 0.000325039 -0.001835715 0.000611010 -0.000035977 0.000024845 0.002596762 -0.004042553 -0.003451913 -0.004589635 0.002902287 0.057931749 0.015019251 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1682.96955252027 -1682.96956854470 -0.000016024431 -1682.96956852524 0.000000019459 -1682.96956864131 -0.000000116067 -1682.96956868765 -0.000000046336 -1682.96956869450 -0.000000006854 -1682.96956869500 -0.000000000502 -1682.96956869501 -0.000000000007 -1682.96956869507 -0.000000000065 -1682.96956870 9 1.676815517328e+03 -7.030832037872e+03 2.138914779069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312081673. IVT= 169120 IEndB= 169120 NGot= 939524096 MDV= 632987096 LenX= 632987096 LenY= 632937371 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.717801 -100.711498 -18.826077 -18.784416 -18.784398 -10.059647 -9.987625 -9.983148 -9.980736 -9.960944 -9.959233 -9.944889 -9.944121 -9.942742 -9.942237 -9.937277 -9.933432 -9.930403 -9.922550 -9.196780 -9.190506 -7.022644 -7.016234 -7.008810 -7.008345 -7.002653 -7.002109 -1.034837 -0.952257 -0.951974 -0.842911 -0.823737 -0.801628 -0.772258 -0.745421 -0.720223 -0.706694 -0.664150 -0.650994 -0.630496 -0.582576 -0.564028 -0.548540 -0.534400 -0.501156 -0.479337 -0.471274 -0.451193 -0.443438 -0.440550 -0.431514 -0.417275 -0.416647 -0.410050 -0.403132 -0.396462 -0.371352 -0.367614 -0.365161 -0.361183 -0.349292 -0.338774 -0.330615 -0.322645 -0.300390 -0.294848 -0.293093 -0.283741 -0.277157 -0.266818 -0.256550 -0.253068 -0.250165 -0.240190 -0.216425 -0.117250 -0.091708 -0.063837 -0.035075 -0.029456 -0.021239 -0.019244 0.025970 0.037504 0.059843 0.090371 0.102929 0.113132 0.115767 0.118674 0.128501 0.132134 0.144767 0.147719 0.165404 0.175296 0.176293 0.183607 0.188941 0.205550 0.220766 0.231252 0.237623 0.241345 0.245898 0.253423 0.264736 0.266145 0.277073 0.281473 0.300620 0.307916 0.311901 0.316040 0.323041 0.329495 0.331708 0.338402 0.346763 0.355242 0.360646 0.366615 0.374120 0.378126 0.383706 0.397822 0.399434 0.410457 0.411255 0.422077 0.431258 0.443421 0.453074 0.460670 0.464338 0.470519 0.503595 0.504416 0.518689 0.529150 0.530590 0.550370 0.552727 0.571745 0.592838 0.599257 0.610816 0.615016 0.622338 0.629064 0.650488 0.655699 0.661718 0.679367 0.690410 0.706848 0.724913 0.742974 0.755733 0.764595 0.779184 0.791042 0.796611 0.805176 0.823839 0.831295 0.851690 0.862424 0.891587 0.929364 0.935574 0.950338 0.969799 0.983475 0.994879 1.002179 1.024904 1.036924 1.065603 1.085976 1.103452 1.124214 1.146147 1.175905 1.197897 1.220268 1.271312 1.309414 1.360782 1.399855 1.435362 1.442134 1.599778 1.640057 1.752086 5.862213 5.867816 5.895327 5.898222 5.900858 5.903038 8.798557 8.831448 22.218276 22.411260 22.463446 22.510556 22.561404 22.579754 22.599608 22.639225 22.660929 22.687717 22.707318 22.720591 22.775227 22.785383 41.446797 41.473686 41.539929 217.700869 217.739100 137.016862 137.016870 29.116104 29.118463 29.116579 15.956504 15.955735 15.957752 15.956357 15.953963 15.953465 15.952508 15.952294 15.953158 15.953093 15.951725 15.953342 15.954538 15.953661 21.398173 21.398121 20.478999 20.479116 20.497607 20.497786 20.497421 20.497701 2.500458 2.627707 2.728543 1.635414 1.885918 2.276419 2.279447 1.813585 2.025739 1.716104 2.066602 1.679660 1.755206 1.668250 1.623591 1.747882 1.687285 1.408525 1.695049 1.497505 1.610986 1.584968 1.894739 1.296593 1.518264 1.565006 1.649024 1.984925 1.537424 1.536008 1.802551 1.455759 1.167245 2.017766 1.794387 1.630450 1.544470 2.071273 1.903098 2.383613 2.407894 2.384549 1.415254 1.899026 1.437834 2.480846 1.967239 1.659782 1.791335 1.567986 1.496614 1.724799 2.711363 2.674883 1.922323 1.623817 1.654421 1.596038 1.566893 1.831016 1.957129 1.682499 1.390781 1.316328 1.826166 1.623463 1.778653 1.579014 1.444612 1.327988 1.829686 1.868998 1.697221 1.525477 1.270179 1.609860 1.603098 1.597326 1.668086 1.396826 1.835139 1.346706 1.530238 1.771592 1.534658 1.473830 1.636356 1.581960 1.305138 1.489382 1.762103 1.754432 2.342722 1.936047 1.695021 2.457379 2.127186 1.594449 1.929349 2.360736 1.614068 1.922178 2.694470 1.784918 2.301416 2.323796 2.109002 1.639104 1.913559 2.458671 2.193649 2.122136 2.161676 2.402229 2.240149 2.146357 2.288882 3.225688 2.991850 2.489987 2.473136 2.742419 2.464106 2.721656 2.820481 3.273655 3.183433 3.136041 2.680025 2.342195 2.554266 2.593607 2.580911 2.705777 2.705793 2.726870 2.665314 3.086108 2.829924 2.574702 2.995060 2.686840 2.711240 3.003272 2.908543 2.831289 2.979439 2.971632 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0.00011 -0.00018 -0.00673 -0.01569 0.00414 0.00281 -0.02393 -0.00739 -0.02368 0.01232 0.06861 0.03892 0.00286 -0.04706 0.02734 -0.01582 -0.02080 0.02149 -0.02125 0.00230 0.01355 -0.00061 -0.01095 -0.00386 -0.00351 -0.00504 -0.00167 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97476 1.01001 1.09059 0.92573 1.78425 1.80073 1.80244 0.22871 0.22735 0.22781 0.68829 0.89889 0.91423 0.60789 0.91276 0.97566 0.74384 1.22402 0.97469 1.01015 1.08945 0.92641 1.78206 1.80314 1.80228 0.22889 0.22720 0.22787 0.66018 0.92912 0.91168 0.56809 0.96246 0.97638 1.13239 0.85942 0.95096 0.90821 1.34906 1.08907 0.98784 0.55908 0.38639 0.20555 1.13235 0.85939 0.95208 0.89344 1.14144 1.04230 1.26387 0.37509 0.27113 0.51248 1.13251 0.85917 0.97153 0.86886 1.12566 1.22371 1.03283 0.28865 0.37674 0.38825 1.17437 0.81391 0.73305 0.65149 0.88509 0.81536 0.87661 0.10633 0.08829 0.18711 1.17437 0.81372 0.75310 0.42864 0.91735 0.90453 0.77245 -0.05671 -0.12279 0.21588 1.17438 0.81366 0.75049 0.51838 0.91011 0.91373 0.76147 -0.09726 -0.04059 0.19657 1.17437 0.81370 0.75227 0.43590 0.92149 0.90092 0.77171 -0.08320 -0.07916 0.21415 1.17435 0.81374 0.74986 0.47663 0.88917 0.92489 0.78890 -0.08736 -0.12880 0.21468 1.17431 0.81387 0.74821 0.47289 0.92057 0.87585 0.81916 -0.16235 -0.04681 0.23483 1.17435 0.81394 0.75131 0.57554 0.91079 0.95756 0.75636 0.04771 0.19849 0.20409 1.17433 0.81397 0.74715 0.57515 0.91813 0.93862 0.77689 0.06202 0.15516 0.21765 1.17439 0.81394 0.75606 0.57231 0.91204 0.96809 0.73187 -0.00789 0.19502 0.22190 1.17437 0.81392 0.75231 0.57577 0.94105 0.92432 0.75118 0.16145 -0.01703 0.20558 1.17447 0.81394 0.74555 0.66937 0.77916 0.93328 0.83001 -0.04277 -0.04146 0.24768 1.17452 0.81394 0.75188 0.65415 0.75316 0.95373 0.81985 -0.04781 -0.01941 0.24626 1.17438 0.81405 0.75211 0.53820 0.93100 0.91568 0.76911 0.06998 0.04860 0.22903 1.17463 0.81378 0.80339 0.25797 0.79625 0.91382 0.72848 0.07510 0.14631 0.17346 0.50947 0.22977 0.50861 0.19929 0.50938 0.20383 0.50460 0.16692 0.50585 0.18549 0.51100 0.22970 0.48606 0.16990 0.47028 0.13800 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 Cl Cl O O O C C C C C C C C C C C C C C H H H H H H H H -0.037944 -0.047917 -0.427979 -0.443574 -0.267911 -0.331622 0.199447 0.099057 0.177858 0.183950 0.149460 -0.390145 -0.379063 -0.337725 -0.282907 -0.109226 -0.100282 -0.242143 0.116805 0.260760 0.292103 0.286786 0.328480 0.308661 0.259307 0.344042 0.391722 0.00000 4.61765460e-01 5.01249348e-01 -2.06790714e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1737 1.2740 -0.5256 1.8103 -134.5020 -117.0500 -120.5879 5.5583 0.2266 -1.6049 -10.4554 6.9966 3.4587 5.5583 0.2266 -1.6049 41.0448 121.5763 -2.6750 35.1986 53.1715 -3.2755 7.3250 7.2465 -7.1014 -4.8044 -7380.5610 -2164.2063 -180.4917 70.8196 143.0166 162.3670 32.5241 139.9328 87.1605 -1397.7949 -1222.8459 -369.6651 1.6832 25.3290 27.6502 0 -1682.9695687 5.889E-9 2.512E-5 -7.7732986,5.2018099,2.5714886,4.1324843,0.1684378,-1.1932137 C01 [X(C14H8Cl2O3)] 0.4617655 0.5012493 -0.2067907 @ 0.000017791 -0.000003866 0.000005825 -0.000006598 0.000004528 -0.000002426 -0.000014814 -0.000074030 -0.000054391 0.000010259 0.000007879 -0.000007481 0.000037013 0.000012794 -0.000005922 0.000011234 0.000111620 0.000093595 -0.000030236 -0.000011841 -0.000000003 -0.000021406 -0.000021443 -0.000019391 0.000010301 -0.000007773 -0.000013957 0.000018207 0.000027094 -0.000006595 0.000024015 0.000020855 0.000000606 0.000042320 -0.000005381 0.000007951 -0.000032569 -0.000014579 0.000008650 0.000001549 -0.000007663 0.000013088 0.000019539 0.000023359 0.000001851 -0.000065534 -0.000006533 0.000002711 0.000038737 0.000003605 -0.000002920 -0.000028335 -0.000001535 -0.000000350 -0.000033321 -0.000031667 0.000009483 -0.000000098 -0.000012004 -0.000015248 -0.000004701 0.000001049 -0.000005335 0.000007791 0.000001731 -0.000004634 -0.000001911 -0.000006371 -0.000001455 -0.000000961 -0.000008702 0.000001626 0.000004039 -0.000000785 -0.000001869 0.000001298 0.000004562 -0.000007010 -0.000003609 -0.000004901 0.000003600 287.0539999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000283713 EM64L-G09RevD.01 27-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C14H8Cl2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.0539999999998 0 1 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20483.inp" -scrdir="/scratch/" chk=000283713-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 000283713 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 35 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 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 (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| 0.000108 0.000030 0.003431 0.000921 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.561507e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1532.1321028840 222 512 222 75 75 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 27 27 27 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 0 287.0539999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.514927 0.000000 5.757210 5.806992 0.000000 5.131146 9.012376 7.195313 0.000000 6.467041 6.968036 6.518820 2.303920 0.000000 5.390105 5.403437 1.471723 6.174391 5.383883 0.000000 4.082745 6.446981 2.524716 4.844207 4.490522 1.525216 0.000000 4.660166 6.102762 3.594939 3.764605 3.072037 2.444522 1.434325 0.000000 6.447892 4.084036 2.529774 6.004293 4.679225 1.520805 2.367748 2.370699 0.000000 6.116097 4.637840 3.589122 4.705254 3.248283 2.433796 2.358684 1.494395 1.431668 0.000000 4.127562 7.321342 4.827266 2.404224 2.467741 3.778325 2.452366 1.432656 3.789963 2.705410 0.000000 2.794243 7.813261 3.140459 5.002057 5.266505 2.595977 1.398893 2.496086 3.731898 3.707872 2.872666 0.000000 7.819876 2.792360 3.179972 7.187976 5.582043 2.611085 3.741227 3.714485 1.401784 2.483367 5.098323 5.068650 0.000000 7.312698 4.115798 4.823331 4.902456 2.900190 3.762048 3.757832 2.670271 2.451492 1.416998 3.476150 5.070596 2.865859 0.000000 2.783864 8.560076 5.162169 2.666321 3.683393 4.307814 2.789439 2.464931 4.757405 3.929581 1.428460 2.454091 6.140927 4.866084 0.000000 1.819530 8.758280 4.472913 4.063107 4.907547 3.848433 2.400780 2.840740 4.724686 4.300734 2.459748 1.410934 6.118100 5.497632 1.399758 0.000000 8.753558 1.822196 4.507761 7.276632 5.345016 3.854076 4.715961 4.283626 2.401357 2.815757 5.504654 6.104638 1.410974 2.444895 6.739258 6.975855 0.000000 8.551682 2.792125 5.190919 6.287091 4.181473 4.312748 4.739859 3.900165 2.802282 2.445607 4.860225 6.122351 2.468125 1.414184 6.222597 6.733813 1.409505 0.000000 5.255984 7.613990 6.117309 1.405703 1.255695 5.026083 3.856415 2.582326 4.678941 3.333790 1.488811 4.358345 5.812456 3.509578 2.484886 3.787087 5.872596 4.906129 0.000000 5.651586 5.680560 2.024914 6.781103 6.034254 1.105824 2.180330 3.159894 2.181828 3.152652 4.415235 2.964582 2.990254 4.405568 4.836398 4.255159 4.274005 4.852784 5.668800 0.000000 2.948266 8.249744 3.001940 6.059319 6.348109 2.855186 2.173617 3.483138 4.245365 4.524993 3.966380 1.093762 5.459636 5.929921 3.450089 2.193008 6.643469 6.855215 5.451974 3.000258 0.000000 8.270627 2.939499 3.068775 8.157176 6.646040 2.889141 4.275154 4.546428 2.179674 3.476185 5.968969 5.478142 1.093670 3.959528 6.884203 6.671373 2.191052 3.461850 6.804801 3.046197 5.664751 0.000000 7.414417 4.969013 5.712622 4.229312 2.022368 4.614136 4.304550 2.990612 3.446251 2.180577 3.339539 5.486285 3.955874 1.090051 4.766730 5.645639 3.433570 2.176922 2.915717 5.265518 6.449052 5.049544 0.000000 2.912963 9.483477 6.230475 2.225586 3.903192 5.398411 3.880740 3.447889 5.791031 4.852872 2.173865 3.441455 7.157769 5.627404 1.091306 2.168298 7.663934 7.023741 2.648837 5.908485 4.351837 7.938904 5.349157 0.000000 9.481832 2.911512 6.261623 6.737009 4.493586 5.406021 5.777311 4.828099 3.895890 3.438992 5.625781 7.144023 3.451461 2.178555 7.031649 7.664657 2.173327 1.093746 5.419093 5.927210 7.914554 4.356538 2.510503 7.745144 0.000000 5.848646 5.810060 0.992165 6.998891 6.314979 2.021238 2.735769 3.582336 2.700657 3.557937 4.732678 3.368750 3.333754 4.694403 5.111494 4.543455 4.503193 5.080543 5.939904 2.863517 3.376404 3.356515 5.529055 6.137343 6.107108 0.000000 6.094708 9.299296 8.011668 0.994453 2.346809 6.961268 5.707113 4.519734 6.629509 5.257928 3.255919 5.962705 7.716802 5.202255 3.658402 5.056412 7.637421 6.519671 1.960314 7.575768 7.030214 8.733495 4.366143 3.181784 6.816495 7.784330 0.000000 C14H8Cl2O3 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 0 287.0539999999998 AuxInfo=1/0/N:18,14,13,12,15,17,16,10,9,7,11,8,6,19,2,1,3,4,5/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,19.1/rA:27ClClOOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s3;s6;s7;s6;s8s9;s8;s7;s9;s10;s11;s1s12s15;s2s13;s14s17;s4s5s11;s6;s12;s13;s14;s15;s18;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5467471 0.1715910 0.1315929 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= 9591 NPrTT= 48626 LenC2= 8236 LenP2D= 26858. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 3.27D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 205 205 205 205 205 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1682.65836013212 -1682.61659493436 0.041765197760 -1682.83730178498 -0.220706850620 -1682.70610174084 0.131200044139 -1682.95263344125 -0.246531700410 -1682.96764266330 -0.015009222046 -1682.96938511312 -0.001742449821 -1682.96948695496 -0.000101841836 -1682.96951326810 -0.000026313143 -1682.96951587110 -0.000002602999 -1682.96957000772 -0.000054136620 -1682.96957024330 -0.000000235581 -1682.96957003199 0.000000211312 -1682.96957055908 -0.000000527091 -1682.96957058086 -0.000000021781 -1682.96957058172 -0.000000000861 -1682.96957058201 -0.000000000285 -1682.96957058198 0.000000000024 -1682.96957058201 -0.000000000030 -1682.96957058 19 1.676815571003e+03 -7.030832101504e+03 2.138914857036e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082033. IVT= 169480 IEndB= 169480 NGot= 939524096 MDV= 632986736 LenX= 632986736 LenY= 632937011 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= 24753 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311920842. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.31D-14 1.19D-09 XBig12= 9.17D+02 2.09D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.31D-14 1.19D-09 XBig12= 1.68D+02 2.75D+00. 81 vectors produced by pass 2 Test12= 1.31D-14 1.19D-09 XBig12= 1.11D+00 1.92D-01. 81 vectors produced by pass 3 Test12= 1.31D-14 1.19D-09 XBig12= 2.21D-03 4.42D-03. 77 vectors produced by pass 4 Test12= 1.31D-14 1.19D-09 XBig12= 4.85D-07 5.78D-05. 22 vectors produced by pass 5 Test12= 1.31D-14 1.19D-09 XBig12= 6.28D-11 1.05D-06. 2 vectors produced by pass 6 Test12= 1.31D-14 1.19D-09 XBig12= 1.62D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 425 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.924 6.552 195.819 -0.405 4.076 74.248 616.557 21.834 417.190 -1.889 13.340 116.674 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1982.400S 2018-03-27T03:10:26.000+02:00 -100.71780 -100.71149 -18.82608 -18.78441 -18.78440 -10.05965 -9.98762 -9.98315 -9.98073 -9.96094 -9.95923 -9.94489 -9.94412 -9.94274 -9.94224 -9.93728 -9.93343 -9.93040 -9.92255 -9.19678 -9.19050 -7.02264 -7.01623 -7.00881 -7.00834 -7.00265 -7.00211 -1.03484 -0.95226 -0.95197 -0.84291 -0.82374 -0.80163 -0.77226 -0.74542 -0.72022 -0.70669 -0.66415 -0.65099 -0.63050 -0.58258 -0.56403 -0.54854 -0.53440 -0.50116 -0.47934 -0.47127 -0.45119 -0.44344 -0.44055 -0.43151 -0.41727 -0.41665 -0.41005 -0.40313 -0.39646 -0.37135 -0.36761 -0.36516 -0.36118 -0.34929 -0.33877 -0.33061 -0.32264 -0.30039 -0.29485 -0.29309 -0.28374 -0.27715 -0.26682 -0.25655 -0.25307 -0.25017 -0.24019 -0.21642 -0.11725 -0.09171 -0.06384 -0.03508 -0.02946 -0.02124 -0.01924 0.02597 0.03750 0.05984 0.09037 0.10294 0.11313 0.11577 0.11868 0.12850 0.13214 0.14476 0.14773 0.16541 0.17529 0.17631 0.18361 0.18894 0.20558 0.22076 0.23129 0.23762 0.24137 0.24590 0.25342 0.26475 0.26615 0.27708 0.28147 0.30063 0.30794 0.31190 0.31604 0.32303 0.32951 0.33171 0.33840 0.34678 0.35525 0.36064 0.36662 0.37413 0.37814 0.38372 0.39786 0.39944 0.41044 0.41127 0.42208 0.43126 0.44342 0.45308 0.46068 0.46433 0.47052 0.50359 0.50443 0.51868 0.52915 0.53060 0.55037 0.55273 0.57177 0.59284 0.59925 0.61081 0.61503 0.62232 0.62907 0.65048 0.65570 0.66172 0.67937 0.69040 0.70684 0.72490 0.74299 0.75574 0.76458 0.77918 0.79104 0.79661 0.80517 0.82384 0.83130 0.85169 0.86243 0.89160 0.92937 0.93558 0.95033 0.96979 0.98348 0.99489 1.00220 1.02490 1.03693 1.06561 1.08601 1.10344 1.12422 1.14616 1.17591 1.19790 1.22027 1.27134 1.30940 1.36077 1.39986 1.43537 1.44213 1.59978 1.64006 1.75209 5.86222 5.86781 5.89533 5.89822 5.90086 5.90304 8.79856 8.83145 22.21828 22.41126 22.46345 22.51056 22.56141 22.57976 22.59961 22.63923 22.66093 22.68772 22.70732 22.72059 22.77523 22.78538 41.44679 41.47369 41.53993 217.70087 217.73910 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 Cl Cl O O O C C C C C C C C C C C C C C H H H H H H H H -0.037935 -0.047939 -0.427968 -0.443568 -0.267915 -0.331482 0.199229 0.098975 0.177800 0.183952 0.149580 -0.390075 -0.379012 -0.337749 -0.282931 -0.109189 -0.100259 -0.242200 0.116762 0.260763 0.292124 0.286776 0.328497 0.308677 0.259317 0.344042 0.391729 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl O O O C C C C C C C C C C C C C C -0.037935 -0.047939 -0.083926 -0.051838 -0.267915 -0.070719 0.199229 0.098975 0.177800 0.183952 0.149580 -0.097951 -0.092236 -0.009253 0.025746 -0.109189 -0.100259 0.017118 0.116762 0.00000 -4.68044210e-01 5.14625460e-01 1.52956706e-01 3.21924316e+02 6.55216862e+00 1.95818690e+02 -4.05438881e-01 4.07591169e+00 7.42476295e+01 -5.7111 -4.6459 -1.3465 -0.0016 -0.0008 -0.0008 32.7418 39.0436 73.2648 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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