Gaussian 09 GINC-KIMIK2023 CBGUSER 000179917 EM64L-G09RevD.01 7-Oct-2017 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 663.3229192000003 0 1 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24921.inp" -scrdir="/scratch/" chk=000179917.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 000179917 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 79 79 79 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 18 19 20 21 21 22 22 22 24 25 26 26 27 28 29 25 27 28 23 30 30 30 31 31 31 16 16 17 17 18 21 32 19 20 19 20 23 24 25 27 23 24 30 33 26 28 31 29 29 34 1.8896 1.8821 1.9007 1.7023 1.3403 1.3422 1.3424 1.3379 1.3444 1.3432 1.2191 1.2136 1.2157 1.2334 1.3655 1.4346 1.0733 1.4813 1.4616 1.4432 1.4515 1.3982 1.4063 1.4007 1.404 1.4111 1.3881 1.4979 1.1067 1.4085 1.4043 1.5163 1.3864 1.41 1.0986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 21 11 11 12 13 13 14 15 15 19 16 16 18 17 17 18 15 15 25 23 23 24 4 4 19 20 20 22 1 1 21 25 25 28 2 2 21 3 3 26 27 27 28 5 5 5 6 6 7 8 8 8 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 21 32 32 12 19 19 14 20 20 19 20 20 18 23 23 18 24 24 25 27 27 24 30 30 19 22 22 22 33 33 21 26 26 28 31 31 21 29 29 26 29 29 28 34 34 6 7 22 7 22 22 9 10 26 10 26 26 131.0099 117.2758 111.7099 125.2916 116.942 117.6654 123.2164 118.0056 118.7777 126.6172 117.2245 116.1569 122.6545 116.9184 120.4243 123.8319 114.8976 121.2694 118.1746 121.3593 120.1407 118.6853 118.7778 122.5366 121.3513 116.5484 122.0885 121.2153 118.114 120.6704 113.0295 126.1487 120.8194 117.9286 116.6186 125.4527 114.3663 125.4636 120.0517 124.0688 114.404 121.5271 119.517 119.9111 120.5681 104.1642 104.158 115.8473 104.2502 113.6235 113.5449 103.1408 103.0844 119.058 104.7436 112.4704 112.8524 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 32 32 18 18 32 32 11 11 12 12 13 13 14 14 15 15 20 20 15 15 19 19 16 16 18 18 17 17 18 18 15 15 27 27 15 15 25 25 24 24 30 30 23 23 30 30 23 23 23 24 24 24 1 1 21 21 25 25 31 31 25 25 25 28 28 28 2 2 21 21 3 3 26 26 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 23 23 23 23 24 24 24 24 30 30 30 30 30 30 26 26 26 26 28 28 28 28 31 31 31 31 31 31 29 29 29 29 29 29 29 29 19 20 19 20 25 27 25 27 18 23 18 23 18 24 18 24 16 23 16 23 17 24 17 24 4 22 4 22 22 33 22 33 1 26 1 26 2 29 2 29 4 19 4 19 20 33 20 33 5 6 7 5 6 7 28 31 28 31 3 29 3 29 8 9 10 8 9 10 28 34 28 34 27 34 27 34 -2.9691 177.4888 177.8557 -1.6864 -117.2869 69.2565 61.924 -111.5326 44.3012 -135.0891 -139.1574 41.4523 179.9696 -0.3987 0.1378 179.7696 -3.6355 175.734 175.9109 -4.7196 2.8842 -176.725 -176.7064 3.6845 3.532 -177.7599 -175.8727 2.8354 179.7216 -0.4728 -0.6363 179.1693 6.5168 -172.9593 -179.9439 0.5799 -11.5448 172.1976 175.1256 -1.132 179.1705 0.4038 -1.0244 -179.791 -1.4993 178.7 178.7032 -1.0974 -179.4608 -58.8866 60.0378 0.3364 120.9106 -120.1649 -178.831 1.2428 0.572 -179.3542 178.65 -1.2047 -1.431 178.7143 178.8414 -60.4105 57.8299 -1.0786 119.6695 -122.0901 -175.3026 3.9867 0.5111 179.8004 -179.1923 1.5232 0.6755 -178.609 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 178 204 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 34 34 34 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= 18721 NPrTT= 96317 LenC2= 14978 LenP2D= 46645. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 1.81D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00539 0.00805 0.00930 0.01143 0.01399 0.01470 0.01489 0.01558 0.01572 0.01665 0.01712 0.01921 0.01932 0.02001 0.02010 0.02063 0.02088 0.02110 0.02142 0.02206 0.02331 0.02665 0.03627 0.08210 0.09372 0.09988 0.10036 0.10588 0.10802 0.11337 0.15434 0.15989 0.16010 0.18140 0.18781 0.18927 0.21756 0.22438 0.23513 0.23699 0.24434 0.24776 0.24888 0.24941 0.24977 0.24987 0.24993 0.24996 0.24999 0.25001 0.25031 0.25047 0.25076 0.25433 0.25905 0.26111 0.27088 0.28359 0.29564 0.30138 0.31090 0.32486 0.32922 0.33330 0.33843 0.34329 0.36027 0.36633 0.37496 0.38197 0.40099 0.40416 0.42737 0.42925 0.43980 0.44599 0.44785 0.46139 0.46719 0.48019 0.48929 0.51290 0.55873 0.56512 0.56707 0.56943 0.57701 0.58400 0.65029 0.77131 0.82095 0.91495 0.95764 0.99015 1.28224 RFO step: Lambda=-1.02263450D-07. 1 2 0.00136409 0.00000080 0.00000042 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 R30 R31 R32 R33 R34 R35 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 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 3.67422 3.67283 3.68805 3.39539 2.66751 2.67391 2.67480 2.64256 2.68554 2.67797 2.43396 2.42608 2.42684 2.48152 2.59786 2.69283 1.97426 2.81639 2.77166 2.71667 2.73283 2.65277 2.65855 2.69002 2.68320 2.69089 2.64489 2.85060 2.06530 2.70130 2.69410 2.87813 2.64818 2.66724 2.06232 2.24482 1.95904 2.07399 2.19031 2.02756 2.06519 2.13216 2.07900 2.07201 2.17130 2.10533 2.00656 2.07508 2.06136 2.14352 2.13071 2.02610 2.12630 2.09626 2.11965 2.06279 2.06477 2.13620 2.08207 2.08275 2.09869 2.10106 2.12238 2.05840 2.10236 2.01630 2.13511 2.13174 2.04749 2.06620 2.16950 2.11116 2.06316 2.10826 2.19238 1.97753 2.11328 2.10027 2.09343 2.08942 1.85765 1.85657 1.94526 1.85964 1.96621 1.97070 1.83832 1.84672 2.01109 1.86574 1.94058 1.95151 0.29063 -2.84990 -2.96466 0.17799 -2.10811 1.13700 1.15365 -1.88444 1.16133 -1.89646 -1.99634 1.22905 3.03468 -0.09485 -0.11206 3.04159 0.14751 -3.08204 -2.99509 0.05855 -0.04200 3.08684 3.10055 -0.05379 -0.06846 3.03345 -3.12275 -0.02083 3.14109 0.01042 0.01153 -3.11915 0.07092 -3.07994 3.11234 -0.03853 0.00777 3.11139 -3.03223 0.07138 3.07647 -0.02508 -0.04629 3.13535 0.02952 -3.12326 -3.13031 0.00009 -3.12078 -1.03392 1.07384 0.03983 2.12669 -2.04873 3.11059 -0.02981 -0.02110 3.12169 -3.09113 0.05024 0.04919 -3.09263 -3.09794 -1.00815 1.07582 0.04494 2.13473 -2.06448 3.06072 -0.06844 -0.04392 3.11010 3.12247 -0.03152 -0.01892 3.11027 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00001 -0.00003 -0.00002 0.00006 -0.00006 0.00001 0.00012 0.00000 -0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00004 -0.00004 0.00003 -0.00004 0.00005 0.00001 -0.00003 0.00003 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00004 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00006 0.00005 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00004 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00006 0.00000 0.00003 -0.00010 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00001 0.00005 0.00002 -0.00002 0.00001 -0.00003 -0.00007 0.00011 -0.00008 -0.00005 0.00013 0.00004 -0.00004 0.00000 0.00005 -0.00011 0.00006 -0.00002 0.00011 -0.00009 0.00003 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0.00002 0.00014 -0.00003 -0.00011 -0.00005 0.00008 -0.00003 0.00007 -0.00004 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00001 -0.00004 0.00005 -0.00002 0.00004 -0.00006 0.00002 -0.00091 -0.00066 -0.00001 0.00024 -0.00002 0.00027 -0.00097 -0.00068 -0.00099 -0.00118 -0.00083 -0.00102 0.00108 0.00123 0.00107 0.00121 0.00070 0.00090 0.00047 0.00067 -0.00078 -0.00093 -0.00055 -0.00071 -0.00030 0.00004 -0.00049 -0.00015 0.00009 0.00009 0.00023 0.00023 0.00060 0.00021 0.00033 -0.00006 -0.00007 -0.00007 0.00023 0.00022 -0.00001 -0.00036 -0.00021 -0.00055 0.00032 0.00032 0.00051 0.00051 0.00054 0.00054 0.00055 0.00035 0.00035 0.00035 -0.00072 -0.00109 -0.00030 -0.00066 0.00095 0.00050 0.00134 0.00089 0.00127 0.00116 0.00119 0.00087 0.00076 0.00080 -0.00002 -0.00012 -0.00002 -0.00012 -0.00074 -0.00065 -0.00035 -0.00025 3.67415 3.67274 3.68803 3.39537 2.66752 2.67384 2.67476 2.64256 2.68544 2.67799 2.43407 2.42606 2.42685 2.48161 2.59786 2.69283 1.97434 2.81633 2.77174 2.71673 2.73281 2.65277 2.65860 2.68998 2.68329 2.69093 2.64482 2.85074 2.06531 2.70128 2.69409 2.87825 2.64821 2.66718 2.06235 2.24497 1.95895 2.07402 2.19024 2.02738 2.06544 2.13220 2.07903 2.07194 2.17131 2.10524 2.00664 2.07502 2.06148 2.14347 2.13079 2.02613 2.12620 2.09607 2.11977 2.06283 2.06481 2.13616 2.08206 2.08289 2.09861 2.10102 2.12242 2.05835 2.10237 2.01624 2.13519 2.13172 2.04751 2.06616 2.16952 2.11130 2.06313 2.10815 2.19233 1.97761 2.11325 2.10034 2.09338 2.08939 1.85766 1.85655 1.94526 1.85966 1.96618 1.97071 1.83827 1.84678 2.01107 1.86578 1.94052 1.95153 0.28973 -2.85057 -2.96466 0.17823 -2.10813 1.13726 1.15268 -1.88512 1.16034 -1.89764 -1.99717 1.22803 3.03576 -0.09362 -0.11100 3.04280 0.14821 -3.08114 -2.99462 0.05922 -0.04278 3.08591 3.10000 -0.05450 -0.06876 3.03349 -3.12324 -0.02099 3.14118 0.01051 0.01176 -3.11891 0.07153 -3.07973 3.11267 -0.03859 0.00771 3.11132 -3.03201 0.07161 3.07646 -0.02544 -0.04649 3.13480 0.02984 -3.12294 -3.12980 0.00060 -3.12023 -1.03338 1.07439 0.04018 2.12703 -2.04838 3.10987 -0.03089 -0.02140 3.12103 -3.09018 0.05074 0.05053 -3.09173 -3.09667 -1.00699 1.07701 0.04581 2.13550 -2.06369 3.06069 -0.06857 -0.04395 3.10998 3.12173 -0.03217 -0.01927 3.11001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.007092 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.641575e-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 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 15 15 16 17 18 18 19 20 21 21 22 22 22 24 25 26 26 27 28 29 25 27 28 23 30 30 30 31 31 31 16 16 17 17 18 21 32 19 20 19 20 23 24 25 27 23 24 30 33 26 28 31 29 29 34 1.9443 1.9436 1.9516 1.7968 1.4116 1.415 1.4154 1.3984 1.4211 1.4171 1.288 1.2838 1.2842 1.3132 1.3747 1.425 1.0447 1.4904 1.4667 1.4376 1.4461 1.4038 1.4068 1.4235 1.4199 1.424 1.3996 1.5085 1.0929 1.4295 1.4257 1.523 1.4014 1.4114 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 18 18 21 11 11 12 13 13 14 15 15 19 16 16 18 17 17 18 15 15 25 23 23 24 4 4 19 20 20 22 1 1 21 25 25 28 2 2 21 3 3 26 27 27 28 5 5 5 6 6 7 8 8 8 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 21 32 32 12 19 19 14 20 20 19 20 20 18 23 23 18 24 24 25 27 27 24 30 30 19 22 22 22 33 33 21 26 26 28 31 31 21 29 29 26 29 29 28 34 34 6 7 22 7 22 22 9 10 26 10 26 26 128.6184 112.2446 118.8311 125.4955 116.1707 118.3266 122.1637 119.1182 118.7175 124.4062 120.6263 114.9676 118.8931 118.1074 122.8146 122.081 116.0871 121.8282 120.1071 121.4468 118.189 118.3027 122.3951 119.2936 119.3326 120.246 120.3821 121.6034 117.9374 120.4562 115.5257 122.3325 122.1396 117.3126 118.3844 124.303 120.9606 118.2102 120.7946 125.6143 113.3039 121.0818 120.3368 119.9446 119.7148 106.4352 106.3735 111.455 106.5498 112.6556 112.9129 105.3277 105.8095 115.2269 106.8991 111.187 111.8133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 21 21 32 32 18 18 32 32 11 11 12 12 13 13 14 14 15 15 20 20 15 15 19 19 16 16 18 18 17 17 18 18 15 15 27 27 15 15 25 25 24 24 30 30 23 23 30 30 23 23 23 24 24 24 1 1 21 21 25 25 31 31 25 25 25 28 28 28 2 2 21 21 3 3 26 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 23 23 23 23 24 24 24 24 30 30 30 30 30 30 26 26 26 26 28 28 28 28 31 31 31 31 31 31 29 29 29 29 29 29 29 19 20 19 20 25 27 25 27 18 23 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.3229192000003 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.466306 0.000000 5.875989 5.689586 0.000000 6.934256 5.122826 9.210332 0.000000 8.106310 7.378289 12.113965 4.240836 0.000000 8.439971 6.515107 11.466403 2.867555 2.116201 0.000000 7.718774 7.200400 11.399559 2.865993 2.116255 2.119101 0.000000 4.540785 7.042533 2.906445 9.654994 12.081348 11.865395 11.319235 0.000000 3.120012 6.818695 4.284849 9.417532 11.136819 11.251812 10.654979 2.101241 0.000000 3.102275 6.759180 4.335799 8.359627 10.564457 10.522802 9.705272 2.099462 2.128492 0.000000 4.094882 3.169210 5.352466 3.949385 7.042462 6.318855 6.082700 5.775854 5.781873 4.796241 0.000000 6.036203 2.999589 6.770170 2.718629 6.371798 5.077330 5.411590 7.758609 7.844874 6.939951 2.160660 0.000000 5.484848 6.125405 10.104342 6.520588 4.728479 5.883357 5.882052 9.745430 8.234415 8.538769 6.556440 6.960239 0.000000 3.881934 4.915744 8.160129 6.714567 6.248849 6.916439 6.896872 7.815912 6.287306 6.855107 5.467679 6.327441 2.154592 0.000000 2.861936 2.981974 6.106543 5.213249 6.445883 6.416180 6.360608 6.127853 5.161228 5.202075 2.973787 4.122926 4.101672 2.569152 0.000000 4.839483 2.797548 6.308403 2.958660 6.133911 5.224499 5.253221 6.935360 6.818330 5.962198 1.219102 1.213570 6.136279 5.354889 3.061516 0.000000 4.472591 5.063966 8.895868 5.949448 5.036250 5.831637 5.818648 8.611299 7.188817 7.467096 5.456381 6.020244 1.215748 1.233422 2.890573 5.124827 0.000000 3.728135 3.183128 7.146154 4.044629 5.133217 5.065283 5.034822 7.228130 6.352177 6.093290 2.945576 3.546721 3.641876 2.866250 1.365514 2.565872 2.570107 0.000000 4.589049 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21618 0.79956 1.36668 1.29821 0.99957 0.46607 0.46308 0.19621 0.01863 0.01719 0.01596 1.21587 0.79219 1.05951 1.37375 1.24634 0.22986 0.49893 0.37105 0.01642 0.02122 0.01647 1.21620 0.80168 1.06698 1.27984 1.31414 0.25813 0.45813 0.44171 0.01150 0.01319 0.02046 0.74385 1.22398 0.97529 1.00816 1.10316 0.92026 1.80100 1.78548 1.80195 0.22635 0.22803 0.22660 0.91393 0.71220 0.92150 0.80773 0.54109 0.88653 1.13095 0.86127 1.02931 0.89257 1.29500 1.27509 1.37754 0.41168 0.38651 0.46702 1.13096 0.86126 1.02869 0.89879 1.33242 1.38012 1.23380 0.43393 0.46573 0.35881 1.13096 0.86127 1.02866 0.89880 1.41382 1.25263 1.27984 0.48549 0.37514 0.39831 1.13096 0.86124 1.03043 0.89331 1.16676 1.36220 1.41764 0.32180 0.45299 0.47991 1.13096 0.86127 1.02815 0.90099 1.38650 1.19409 1.36544 0.47450 0.32598 0.45478 1.13096 0.86127 1.02828 0.90133 1.40203 1.33018 1.21384 0.47143 0.43130 0.34911 1.13261 0.85885 0.98324 0.92314 0.96271 1.22904 1.15712 0.16380 0.38131 0.33679 1.13263 0.85885 0.98535 0.91520 1.23859 1.11967 0.98451 0.34398 0.29705 0.23845 1.13260 0.85890 0.98443 0.90840 1.13090 1.18004 1.03887 0.27596 0.31463 0.32466 1.13255 0.85899 0.97284 0.92878 0.94465 1.31769 1.10294 0.16394 0.41770 0.38091 1.15908 0.83108 0.81197 0.77946 0.94565 1.02826 1.14931 0.09235 0.26088 0.44151 1.15946 0.83056 0.89244 0.57765 0.98884 1.01063 0.99327 0.15365 0.23087 0.20118 1.15947 0.83054 0.89779 0.55991 0.97101 1.02361 0.99580 0.05974 0.18232 0.26772 1.17438 0.81390 0.76728 0.31146 0.85750 0.91343 0.79831 -0.04198 -0.05573 0.15107 1.17421 0.81387 0.75377 0.26999 0.88056 0.83979 0.89504 -0.18238 -0.16925 0.18334 1.17420 0.81389 0.74910 0.40001 0.92654 0.79022 0.90478 -0.10998 -0.04711 0.20310 1.17429 0.81385 0.75754 0.26449 0.83778 0.84318 0.91484 0.02459 0.09841 -0.40317 1.17415 0.81395 0.74575 0.36926 0.87382 0.92182 0.87818 -0.07463 -0.31118 0.15690 1.17432 0.81369 0.74235 0.78220 0.93201 0.84828 0.82771 0.21869 0.03267 0.25675 1.17436 0.81389 0.75124 0.65684 0.92513 0.94576 0.75018 0.23146 0.23611 0.18742 1.17438 0.81376 0.73046 0.82222 0.92743 0.83857 0.81270 0.16761 0.24505 -0.00482 1.17419 0.81396 0.74694 0.39982 0.88397 0.87233 0.89837 -0.10453 0.06759 -0.27727 1.17443 0.81374 0.74562 0.69313 0.86096 0.84744 0.86524 0.06677 0.27072 0.04931 1.17442 0.81385 0.73167 0.83378 0.83290 0.81411 0.91466 0.04587 0.21069 0.17012 1.17433 0.81399 0.75416 0.51610 0.87895 0.81324 0.94423 -0.04673 0.17083 0.14809 1.17459 0.81378 0.81828 0.23893 0.91334 0.74308 0.73821 0.11289 0.11482 0.08641 1.17460 0.81374 0.81650 0.26760 0.81795 0.73075 0.83790 0.10260 0.08757 0.11579 0.44233 0.16628 0.49391 0.18597 0.50423 0.21711 -0.2248 0.6938 2.4161 2.5238 -231.4741 -223.0616 -204.4769 0.9813 -9.6827 2.1943 -11.8032 -3.3908 15.1940 0.9813 -9.6827 2.1943 94.8899 19.3050 -69.6844 34.7620 30.9999 48.8666 33.6012 30.4222 -16.2925 20.4517 -15978.6082 -3355.2953 -2684.5263 -333.9987 259.2758 -569.4650 619.6125 420.1572 468.0360 -3000.6676 -2955.8611 -997.1556 100.4645 161.2291 -109.3857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.3229192000003 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.771983 0.000000 5.976478 5.651955 0.000000 6.966760 5.586141 8.760745 0.000000 8.641040 7.092046 11.877783 4.556614 0.000000 8.840958 6.385223 10.999652 3.150890 2.263832 0.000000 8.271179 7.435242 11.420632 3.143255 2.263298 2.268615 0.000000 4.605356 7.054999 2.854182 9.373551 12.277893 11.795061 11.689428 0.000000 3.087450 6.884594 4.469119 9.281878 11.457831 11.386893 11.093708 2.241812 0.000000 3.132721 7.001363 4.374769 8.092094 10.957346 10.633953 10.163594 2.245770 2.280060 0.000000 3.534425 4.831652 6.003861 3.777313 6.916806 6.365894 5.927101 5.842876 5.619632 4.351293 0.000000 5.265988 3.608970 5.643779 3.126297 6.767081 5.591998 5.954370 6.555030 6.808594 5.738808 2.286348 0.000000 6.282895 5.772865 10.277455 6.736906 4.573575 5.956619 5.945918 10.244830 8.836360 9.221050 6.591477 7.024276 0.000000 4.340794 4.794478 8.401347 6.852800 6.178166 7.045072 6.985920 8.148709 6.639241 7.271975 5.482798 6.175514 2.273571 0.000000 3.023327 3.195185 6.207612 5.253557 6.400639 6.458882 6.503967 6.217606 5.240246 5.332925 3.192891 3.770278 4.203143 2.593838 0.000000 4.314034 3.868829 6.073127 2.998336 6.201885 5.420014 5.389411 6.458407 6.325655 5.301310 1.287994 1.283827 6.162333 5.276265 2.944927 0.000000 5.090179 4.822425 9.039216 6.071735 4.884807 5.879855 5.849218 8.979013 7.631430 7.967192 5.440477 5.953555 1.284228 1.313166 2.926528 5.059660 0.000000 3.963690 3.412769 7.152112 4.132794 5.078324 5.126953 5.149519 7.315182 6.464714 6.234436 3.056342 3.441367 3.697530 2.869774 1.374727 2.521577 2.548653 0.000000 4.596549 3.676072 7.140265 2.769507 4.862628 4.390904 4.412119 7.496236 7.005862 6.319277 2.360800 2.384363 4.803551 4.293092 2.487974 1.490367 3.807794 1.437600 0.000000 4.906303 4.217418 8.506185 4.608367 4.115565 4.715894 4.702913 8.620529 7.560405 7.500334 4.330783 4.690842 2.373521 2.393009 2.450877 3.803763 1.466702 1.446149 2.431694 0.000000 2.862171 2.938192 4.783862 5.648189 7.559414 7.288974 7.452045 4.963508 4.327584 4.375056 3.010160 3.371071 5.583228 3.828141 1.424983 2.862111 4.315349 2.523044 3.095231 3.800930 0.000000 6.534177 5.151527 9.523352 2.798844 2.413658 2.433508 2.437525 9.913557 9.233160 8.636132 4.562644 4.441801 4.114376 4.834521 4.276603 3.799344 3.748918 2.903220 2.453620 2.449863 5.296816 0.000000 5.856688 4.550123 8.369742 1.796761 3.755175 3.078449 3.101117 8.824165 8.377578 7.567974 3.344040 3.081392 4.980192 5.088111 3.768464 2.482567 4.276561 2.494913 1.403785 2.812774 4.485596 1.423960 0.000000 6.099155 4.996789 9.559056 4.086669 2.711665 3.517896 3.490729 9.794230 8.844442 8.574250 4.927614 5.073197 2.716307 3.632745 3.740972 4.282226 2.438268 2.493281 2.797790 1.406844 4.995725 1.399614 2.424140 0.000000 1.944314 4.250975 4.302487 6.482340 8.647990 8.438330 8.338908 3.767322 2.989533 3.031337 3.144423 4.093790 6.536456 4.573588 2.468188 3.526842 5.257089 3.606445 4.080712 4.859977 1.423499 6.360816 5.476537 6.076196 0.000000 2.965922 4.794723 3.013608 7.313753 9.897165 9.480027 9.483366 2.467911 2.429766 2.435546 3.919132 4.555330 7.900337 5.902030 3.790257 4.320773 6.624358 4.891137 5.169286 6.203149 2.496947 7.555077 6.541484 7.382646 1.429469 0.000000 4.198956 1.943576 4.167766 5.796311 7.939737 7.351172 7.903563 5.165679 5.023942 5.080058 3.726630 3.162844 6.270333 4.711625 2.481493 3.207551 5.082949 3.266555 3.563633 4.494132 1.419886 5.703289 4.824690 5.545295 2.439670 2.855371 0.000000 4.268486 4.216105 1.951630 7.344488 10.122461 9.449911 9.765281 2.924313 3.588488 3.567411 4.425944 4.320856 8.367494 6.493175 4.265671 4.481205 7.115952 5.260767 5.393415 6.602401 2.841685 7.775936 6.703609 7.707134 2.438457 1.425658 2.440084 0.000000 4.753432 2.883794 2.824981 6.650718 9.233216 8.466574 9.048491 4.333633 4.736945 4.754710 4.352753 3.669349 7.651866 5.989243 3.761810 4.003178 6.456544 4.599195 4.713996 5.878985 2.453009 6.956073 5.947395 6.905149 2.811592 2.470292 1.401358 1.411441 0.000000 7.969278 6.392524 10.870714 3.150189 1.411584 1.414970 1.415443 11.336955 10.708977 10.008323 5.806492 5.543197 4.996800 6.137855 5.783807 5.049987 4.941729 4.411203 3.850949 3.818909 6.785210 1.508471 2.569971 2.510067 7.842935 9.008912 7.112388 9.184096 8.325074 0.000000 3.208021 6.314393 3.436916 8.417564 11.073194 10.744532 10.529853 1.398383 1.421128 1.417121 4.773985 5.778496 8.965421 6.882406 5.000497 5.461884 7.702327 6.104015 6.377977 7.367704 3.866587 8.743322 7.725390 8.557531 2.536334 1.523040 4.376512 2.607593 3.893367 10.185072 0.000000 3.064540 3.769641 6.764410 6.114817 6.643731 7.007909 6.992498 6.565456 5.275192 5.731065 4.097668 4.813554 3.686554 1.714737 1.044736 3.960537 2.434862 2.017114 3.357005 2.529775 2.134917 4.755402 4.510133 3.932387 2.902662 4.239543 3.180503 4.831794 4.410024 6.230297 5.314678 0.000000 6.888714 5.797725 10.544240 4.965535 2.321635 3.763080 3.714095 10.741021 9.667749 9.519198 5.983045 6.153054 2.313052 3.894606 4.597005 5.374178 2.587885 3.464787 3.890338 2.148108 5.919359 2.168887 3.425131 1.092909 6.989865 8.328076 6.473687 8.676369 7.856027 2.717445 9.480949 4.597500 0.000000 5.844506 2.967048 2.852680 7.029914 9.677114 8.729659 9.539759 4.979828 5.649145 5.663104 5.172709 4.060108 8.305209 6.777954 4.642410 4.659955 7.170744 5.348044 5.355676 6.565105 3.439872 7.468664 6.463252 7.494207 3.902917 3.454002 2.163702 2.170307 1.091335 8.755864 4.773872 5.290765 8.427063 0.000000 0.1478233 0.0529993 0.0490477 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= 304 304 304 304 306 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 18721 NPrTT= 96317 LenC2= 14966 LenP2D= 46449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 2.06D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 304 304 304 304 305 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2096.92350589381 -2097.14586584941 -0.222359955598 -2097.34389377979 -0.198027930373 -2092.94320230483 4.400691474960 -2096.92743013493 -3.984227830100 -2097.52220677468 -0.594776639749 -2097.55752891274 -0.035322138060 -2097.56506411824 -0.007535205509 -2097.57340373053 -0.008339612290 -2097.57472372130 -0.001319990762 -2097.57475137247 -0.000027651174 -2097.57475929124 -0.000007918771 -2097.57475989214 -0.000000600899 -2097.57476005150 -0.000000159360 -2097.57476006479 -0.000000013288 -2097.57476006537 -0.000000000579 -2097.57476006548 -0.000000000110 -2097.57476006555 -0.000000000070 -2097.57476006547 0.000000000081 -2097.57476007 19 2.065851029433e+03 -1.163596552297e+04 4.119419549458e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343329 IEndB= 343329 NGot= 939524096 MDV= 939304664 LenX= 939304664 LenY= 939197294 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. Fock matrices will be formed incrementally for 20 cycles. -8.84381814e-02 2.72943620e-01 9.50568765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 35 17 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.004569561 0.004632839 -0.027591492 0.002227094 0.012502626 0.041846751 -0.016177888 -0.008278195 0.007374526 0.014783047 -0.050572607 0.007392757 0.021972969 0.062688157 -0.022759768 0.025152320 -0.017840134 0.066552089 -0.005552198 -0.050563988 -0.052909302 -0.050705982 -0.031632104 0.035049728 -0.009318343 0.071278391 -0.016606251 0.037760806 -0.039652862 -0.048870728 -0.087018337 -0.018623167 -0.045608976 0.039369116 -0.055608489 0.071344174 0.068477332 0.060300099 -0.031330144 -0.091500314 0.027892303 0.013761153 -0.023157925 0.009505180 0.006556635 0.045260484 0.048231531 -0.037075851 0.015604944 -0.067721238 0.013494912 -0.001967955 0.009933034 -0.004585160 0.002551539 0.014800360 -0.006108242 0.011661162 -0.019810289 0.002541659 0.011028018 0.008045612 -0.001907755 -0.004533505 0.005318261 -0.000561901 -0.006310251 0.024617656 -0.003636026 0.005983176 0.011208968 -0.003990004 0.004613622 0.004085639 0.011468743 -0.007763496 -0.001764659 -0.008697061 -0.005958336 0.003907590 -0.011302008 0.006228095 0.001002823 0.005954452 -0.002031520 -0.004506865 0.013242887 -0.026499775 0.011216682 0.003291299 0.016965814 -0.000133078 0.025105068 0.019023434 -0.018896051 0.000067116 -0.004949489 -0.006429207 0.002950817 -0.000648097 0.000865183 -0.004454097 0.091500314 0.030097605 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2097.67237524829 -2097.67240776113 -0.000032512834 -2097.67240537365 0.000002387481 -2097.67240796428 -0.000002590637 -2097.67240810761 -0.000000143321 -2097.67240817384 -0.000000066234 -2097.67240820336 -0.000000029516 -2097.67240820739 -0.000000004031 -2097.67240820763 -0.000000000240 -2097.67240820758 0.000000000051 -2097.67240820761 -0.000000000038 -2097.67240821 11 2.063017688477e+03 -1.151226625953e+04 4.059533778187e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 343329 IEndB= 343329 NGot= 939524096 MDV= 939304664 LenX= 939304664 LenY= 939197294 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.766354 -24.335016 -24.328618 -24.328232 -24.327847 -24.320329 -24.320227 -18.851818 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-0.303238 -0.299228 -0.293031 -0.289061 -0.285229 -0.282952 -0.280934 -0.274297 -0.267549 -0.254428 -0.182476 -0.176758 -0.128680 -0.122622 -0.117067 -0.105957 -0.104644 -0.080331 -0.079089 -0.070195 -0.011591 -0.005952 -0.002141 -0.000936 0.007019 0.009624 0.016903 0.019007 0.022860 0.031145 0.034998 0.041550 0.045098 0.047231 0.050516 0.054930 0.059844 0.072679 0.078505 0.079120 0.098675 0.115197 0.119616 0.122040 0.124246 0.131184 0.142607 0.150350 0.170072 0.179692 0.181993 0.185750 0.191942 0.202488 0.208958 0.215921 0.220854 0.227403 0.233222 0.241504 0.246142 0.254037 0.262080 0.271149 0.279069 0.279382 0.282723 0.288989 0.299131 0.302770 0.305537 0.312094 0.316455 0.324619 0.327906 0.334835 0.340097 0.340515 0.344210 0.349811 0.355971 0.362763 0.364412 0.371254 0.372545 0.374044 0.374736 0.389676 0.391466 0.400886 0.408551 0.414772 0.422497 0.433798 0.436730 0.444848 0.450243 0.456961 0.459355 0.471083 0.480866 0.490778 0.494294 0.495204 0.513040 0.516570 0.522653 0.531495 0.532325 0.543188 0.547737 0.562651 0.578988 0.588576 0.596976 0.610655 0.624653 0.633267 0.647057 0.655150 0.659754 0.670756 0.678343 0.695535 0.710877 0.723207 0.734977 0.738264 0.740918 0.752343 0.760159 0.764430 0.769610 0.781459 0.796190 0.803821 0.820104 0.827324 0.838419 0.852404 0.854898 0.869659 0.879015 0.893988 0.903529 0.919010 0.930257 0.936792 0.942501 0.950484 0.954519 0.963048 0.982798 0.997506 1.013054 1.025739 1.037131 1.042331 1.058859 1.070131 1.075454 1.079847 1.086121 1.106212 1.108581 1.138966 1.154436 1.174839 1.186521 1.200141 1.238411 1.286462 1.321506 1.361075 1.373491 1.520966 1.552934 1.623124 1.674066 1.735992 1.751810 1.761972 1.845416 1.872773 2.168630 2.178892 5.837664 5.857527 5.890206 7.743469 8.429341 8.577291 8.828823 22.153146 22.216583 22.364872 22.380327 22.492584 22.511302 22.526280 22.533738 22.607270 22.612243 22.619575 22.646914 22.722207 22.741274 31.285701 31.315881 31.502729 41.416414 41.442619 41.486555 41.522725 52.878513 52.880502 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.21849 0.79913 1.39222 1.33325 0.92060 0.48857 0.48905 0.16463 0.02267 0.01960 0.01208 1.21698 0.79716 1.13935 1.32891 1.18273 0.33214 0.48945 0.35581 0.01246 0.02037 0.01621 1.21815 0.79591 1.14839 1.24187 1.25568 0.33228 0.43604 0.41143 0.01147 0.01247 0.01944 0.74387 1.22395 0.97555 1.00870 1.10454 0.92075 1.80281 1.78185 1.80199 0.22641 0.22876 0.22704 0.93401 0.65965 0.91681 0.87380 0.53686 0.92046 1.13103 0.86122 1.03186 0.90956 1.31122 1.19592 1.40337 0.43512 0.37740 0.49680 1.13104 0.86122 1.03249 0.91393 1.38144 1.35102 1.17241 0.47515 0.46257 0.36480 1.13105 0.86122 1.03256 0.91380 1.39530 1.27928 1.23006 0.48307 0.42203 0.39792 1.13104 0.86119 1.03335 0.90903 1.19134 1.35158 1.36806 0.36684 0.46230 0.46145 1.13104 0.86122 1.03157 0.91589 1.37230 1.17924 1.35347 0.47580 0.36553 0.46042 1.13105 0.86122 1.03219 0.91559 1.39834 1.28172 1.22454 0.48505 0.42503 0.38526 1.13281 0.85872 0.99727 0.94077 1.07112 1.20891 0.98965 0.31361 0.39376 0.23184 1.13281 0.85873 0.99742 0.93785 1.19303 1.10776 0.96981 0.38569 0.32859 0.22086 1.13277 0.85878 0.99459 0.93178 1.08129 1.15129 1.05097 0.28122 0.32542 0.36032 1.13273 0.85887 0.98393 0.94795 0.89604 1.31627 1.08342 0.17817 0.43816 0.40022 1.15906 0.83110 0.81394 0.76449 0.94589 1.04827 1.13935 0.08545 0.25982 0.41907 1.15964 0.83050 0.88792 0.67597 0.98249 0.98368 0.94587 0.25269 0.23139 0.07492 1.15964 0.83049 0.89071 0.65204 0.94178 0.99464 0.97667 0.05470 0.16738 0.30759 1.17438 0.81390 0.76708 0.32655 0.86050 0.91818 0.79203 -0.06560 -0.00801 0.18140 1.17424 0.81388 0.75575 0.30291 0.85848 0.83500 0.91219 -0.18480 -0.22904 0.20342 1.17424 0.81389 0.75183 0.38677 0.93364 0.77590 0.90019 -0.16600 -0.07786 0.22142 1.17428 0.81398 0.75211 0.31134 0.84774 0.85333 0.89778 -0.03930 0.14200 -0.33853 1.17420 0.81401 0.74722 0.39528 0.86752 0.91665 0.86849 -0.14720 -0.31118 0.21630 1.17444 0.81377 0.73624 0.81565 0.93050 0.80880 0.80540 0.21543 0.01429 0.23608 1.17435 0.81389 0.75342 0.64714 0.94089 0.95035 0.73028 0.18742 0.22540 0.18822 1.17450 0.81375 0.73235 0.84776 0.90905 0.82237 0.79015 0.17229 0.24713 -0.01845 1.17425 0.81400 0.74736 0.42589 0.87297 0.86534 0.89053 -0.08813 0.08546 -0.29226 1.17452 0.81381 0.74335 0.74053 0.83347 0.83402 0.86176 0.12282 0.24364 0.01340 1.17451 0.81385 0.73595 0.81081 0.83084 0.79714 0.89284 0.10604 0.18781 0.11311 1.17436 0.81398 0.75807 0.50392 0.86381 0.80748 0.95634 -0.07358 0.13394 0.17611 1.17485 0.81375 0.80906 0.35357 0.88907 0.70091 0.70204 0.10567 0.10865 0.07747 1.17485 0.81371 0.80683 0.37532 0.80922 0.70521 0.77502 0.09904 0.08329 0.10808 0.45520 0.16554 0.49805 0.17236 0.50645 0.20380 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Br Br Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H 0.139712 0.108434 0.116859 0.112189 -0.153505 -0.146081 -0.146286 -0.136171 -0.146490 -0.139972 -0.138457 -0.132550 -0.168428 -0.235762 -0.466418 -0.025079 0.024369 0.239604 0.557988 0.285980 0.585289 0.458708 -0.550596 -0.611374 -0.490914 0.504591 -0.381318 -0.462909 -0.114425 0.264979 0.249430 0.379260 0.329590 0.289755 0.00000 -4.61780812e-02 2.28631472e-01 1.02822692e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1174 0.5811 2.6135 2.6799 -232.9664 -225.8502 -202.4388 -2.3834 -10.0820 -0.4277 -12.5479 -5.4318 17.9797 -2.3834 -10.0820 -0.4277 117.5804 6.6931 -65.6158 37.7930 34.5196 29.0790 34.3433 32.9348 -9.1177 21.9610 -16060.0835 -3722.4058 -2680.8409 -582.1640 238.5641 -830.7016 408.6190 428.8514 284.0558 -3067.6401 -2905.2521 -1043.8007 25.9738 150.1438 -171.0884 0 -2097.6724082 3.183E-9 3.463E-5 -9.3290711,-4.0383839,13.367455,-1.772036,-7.4957452,-0.3179779 C01 [X(C14H3Br3Cl1F6N3O4)] -0.0461781 0.2286315 1.0282269 @ 0.000011307 -0.000003689 0.000023049 -0.000015519 -0.000014117 -0.000000239 0.000003459 -0.000006029 -0.000001456 0.000001050 0.000001814 -0.000001645 0.000003772 -0.000000578 -0.000009500 -0.000016912 0.000010533 -0.000040692 -0.000001645 0.000011811 0.000001385 0.000011256 0.000002999 0.000000401 0.000019089 -0.000019647 0.000022684 -0.000012360 0.000008845 0.000016863 -0.000034069 0.000001257 -0.000057291 -0.000006543 0.000019047 -0.000057446 0.000011098 -0.000004543 -0.000009209 -0.000125339 0.000010508 -0.000004054 -0.000029950 -0.000001886 0.000041863 0.000032778 -0.000048759 0.000132140 0.000119501 -0.000001759 0.000008103 0.000051051 0.000008639 -0.000033152 0.000038419 0.000053698 -0.000037404 -0.000072238 0.000007257 -0.000002149 -0.000009736 -0.000029312 -0.000044851 -0.000045982 0.000063267 -0.000023966 -0.000037888 -0.000038992 -0.000003656 0.000031892 -0.000068343 0.000019980 -0.000014603 0.000027205 -0.000008509 0.000047019 -0.000015537 0.000046456 0.000039212 -0.000001161 0.000059908 0.000010970 0.000013893 0.000021835 -0.000016071 0.000005629 -0.000038606 0.000039944 -0.000036545 0.000029311 -0.000041474 0.000020871 -0.000032004 0.000007314 0.000008795 -0.000019348 0.000001895 0.000010087 -0.000011855 -0.000000697 0.000004738 0.000013056 663.3229192000003 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000179917 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H3Br3ClF6N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 663.3229192000003 0 1 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26180.inp" -scrdir="/scratch/" chk=000179917-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 000179917 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 79 79 79 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 78.9183361 78.9183361 78.9183361 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000232 0.000070 0.048871 0.018355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.790985e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3292.0424234296 327 753 327 116 116 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 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.3229192000003 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.771983 0.000000 5.976477 5.651954 0.000000 6.966761 5.586141 8.760745 0.000000 8.641040 7.092046 11.877783 4.556614 0.000000 8.840959 6.385223 10.999652 3.150890 2.263831 0.000000 8.271180 7.435241 11.420631 3.143255 2.263298 2.268615 0.000000 4.605355 7.054999 2.854182 9.373551 12.277892 11.795061 11.689428 0.000000 3.087449 6.884594 4.469118 9.281878 11.457831 11.386893 11.093708 2.241811 0.000000 3.132720 7.001363 4.374769 8.092094 10.957346 10.633953 10.163594 2.245770 2.280060 0.000000 3.534425 4.831653 6.003861 3.777313 6.916806 6.365894 5.927101 5.842876 5.619632 4.351293 0.000000 5.265989 3.608970 5.643779 3.126296 6.767080 5.591998 5.954369 6.555029 6.808593 5.738808 2.286348 0.000000 6.282895 5.772865 10.277454 6.736906 4.573576 5.956619 5.945918 10.244829 8.836359 9.221049 6.591477 7.024277 0.000000 4.340795 4.794479 8.401347 6.852799 6.178166 7.045072 6.985920 8.148709 6.639241 7.271975 5.482798 6.175514 2.273571 0.000000 3.023328 3.195185 6.207611 5.253557 6.400639 6.458883 6.503967 6.217605 5.240245 5.332925 3.192892 3.770278 4.203143 2.593837 0.000000 4.314034 3.868830 6.073127 2.998336 6.201884 5.420014 5.389411 6.458407 6.325655 5.301310 1.287994 1.283827 6.162333 5.276265 2.944928 0.000000 5.090179 4.822425 9.039215 6.071735 4.884807 5.879855 5.849219 8.979013 7.631430 7.967192 5.440477 5.953555 1.284228 1.313165 2.926528 5.059660 0.000000 3.963690 3.412768 7.152111 4.132794 5.078325 5.126954 5.149519 7.315181 6.464713 6.234435 3.056342 3.441367 3.697530 2.869774 1.374727 2.521577 2.548653 0.000000 4.596549 3.676072 7.140264 2.769508 4.862629 4.390905 4.412120 7.496235 7.005862 6.319277 2.360799 2.384363 4.803551 4.293092 2.487974 1.490366 3.807795 1.437600 0.000000 4.906303 4.217418 8.506184 4.608367 4.115565 4.715895 4.702913 8.620529 7.560405 7.500334 4.330783 4.690843 2.373521 2.393009 2.450877 3.803764 1.466702 1.446150 2.431695 0.000000 2.862172 2.938192 4.783862 5.648189 7.559413 7.288974 7.452045 4.963508 4.327584 4.375056 3.010159 3.371071 5.583228 3.828141 1.424983 2.862111 4.315349 2.523043 3.095230 3.800930 0.000000 6.534178 5.151527 9.523351 2.798844 2.413658 2.433508 2.437525 9.913557 9.233160 8.636132 4.562644 4.441801 4.114377 4.834521 4.276603 3.799344 3.748918 2.903221 2.453620 2.449864 5.296816 0.000000 5.856689 4.550124 8.369742 1.796761 3.755175 3.078450 3.101117 8.824165 8.377578 7.567974 3.344040 3.081392 4.980192 5.088111 3.768464 2.482567 4.276561 2.494913 1.403785 2.812774 4.485595 1.423960 0.000000 6.099156 4.996789 9.559056 4.086669 2.711665 3.517897 3.490728 9.794230 8.844441 8.574250 4.927613 5.073197 2.716308 3.632745 3.740972 4.282225 2.438268 2.493282 2.797790 1.406845 4.995725 1.399614 2.424140 0.000000 1.944315 4.250975 4.302486 6.482340 8.647990 8.438331 8.338908 3.767321 2.989532 3.031337 3.144424 4.093791 6.536456 4.573588 2.468188 3.526843 5.257089 3.606445 4.080712 4.859978 1.423499 6.360816 5.476538 6.076196 0.000000 2.965922 4.794723 3.013608 7.313753 9.897164 9.480027 9.483366 2.467911 2.429766 2.435546 3.919132 4.555330 7.900337 5.902030 3.790257 4.320773 6.624358 4.891136 5.169285 6.203149 2.496947 7.555077 6.541484 7.382646 1.429469 0.000000 4.198956 1.943576 4.167765 5.796312 7.939738 7.351173 7.903563 5.165678 5.023941 5.080058 3.726630 3.162845 6.270333 4.711626 2.481493 3.207551 5.082949 3.266555 3.563633 4.494132 1.419887 5.703290 4.824691 5.545296 2.439670 2.855370 0.000000 4.268487 4.216105 1.951629 7.344488 10.122461 9.449912 9.765281 2.924312 3.588488 3.567411 4.425945 4.320857 8.367494 6.493175 4.265671 4.481206 7.115952 5.260767 5.393416 6.602402 2.841686 7.775936 6.703610 7.707135 2.438457 1.425658 2.440084 0.000000 4.753432 2.883795 2.824980 6.650718 9.233216 8.466574 9.048491 4.333632 4.736944 4.754710 4.352754 3.669350 7.651866 5.989242 3.761810 4.003179 6.456544 4.599194 4.713996 5.878985 2.453009 6.956073 5.947395 6.905149 2.811592 2.470291 1.401358 1.411440 0.000000 7.969278 6.392524 10.870714 3.150190 1.411583 1.414971 1.415443 11.336954 10.708976 10.008322 5.806491 5.543197 4.996799 6.137854 5.783807 5.049986 4.941729 4.411204 3.850949 3.818909 6.785209 1.508471 2.569971 2.510066 7.842935 9.008912 7.112389 9.184096 8.325075 0.000000 3.208021 6.314394 3.436916 8.417564 11.073195 10.744533 10.529853 1.398383 1.421129 1.417121 4.773986 5.778497 8.965421 6.882406 5.000498 5.461884 7.702327 6.104015 6.377977 7.367704 3.866588 8.743322 7.725391 8.557531 2.536334 1.523041 4.376511 2.607594 3.893367 10.185072 0.000000 3.064540 3.769641 6.764409 6.114817 6.643732 7.007909 6.992498 6.565455 5.275192 5.731064 4.097667 4.813554 3.686554 1.714738 1.044735 3.960537 2.434863 2.017113 3.357005 2.529776 2.134916 4.755403 4.510133 3.932387 2.902661 4.239542 3.180503 4.831794 4.410023 6.230297 5.314678 0.000000 6.888714 5.797725 10.544239 4.965534 2.321636 3.763080 3.714096 10.741021 9.667749 9.519198 5.983045 6.153054 2.313052 3.894605 4.597005 5.374177 2.587885 3.464787 3.890338 2.148108 5.919358 2.168887 3.425131 1.092909 6.989864 8.328075 6.473687 8.676369 7.856027 2.717445 9.480950 4.597500 0.000000 5.844507 2.967047 2.852680 7.029913 9.677114 8.729659 9.539758 4.979829 5.649145 5.663104 5.172709 4.060108 8.305209 6.777954 4.642410 4.659956 7.170743 5.348044 5.355675 6.565105 3.439872 7.468664 6.463252 7.494207 3.902917 3.454002 2.163702 2.170307 1.091336 8.755864 4.773873 5.290765 8.427063 0.000000 C14H3Br3ClF6N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 663.3229192000003 AuxInfo=1/0/N:24,29,22,28,27,20,26,25,23,21,18,19,30,31,3,2,1,4,5,6,7,8,9,10,15,17,16,13,14,11,12/E:(19,20,21)(22,23,24)(28,29)(30,31)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,28.1,29.1,30.1,31.1/rA:34BrBrBrClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3CCHHH/rB:;;;;;;;;;;;;;;s11s12;s13s14;s15;s16s18;s17s18;s15;;s4s19s22;s20s22;s1s21;s25;s2s21;s3s26;s27s28;s5s6s7s22;s8s9s10s26;s15;s24;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1478233 0.0529993 0.0490477 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= 18721 NPrTT= 96317 LenC2= 14966 LenP2D= 46449. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 327 RedAO= T EigKep= 2.06D-04 NBF= 327 NBsUse= 327 1.00D-06 EigRej= -1.00D+00 NBFU= 327 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= 302 302 303 306 306 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2096.95707887263 -2097.17756266410 -0.220483791475 -2097.31446454169 -0.136901877589 -2092.72602374297 4.588440798725 -2096.84613383407 -4.120110091108 -2097.11155359602 -0.265419761947 -2097.62194259417 -0.510388998149 -2097.62724193236 -0.005299338191 -2097.65815517527 -0.030913242909 -2097.67163553597 -0.013480360698 -2097.67228910109 -0.000653565124 -2097.67236562078 -0.000076519686 -2097.67237377946 -0.000008158682 -2097.67237522208 -0.000001442613 -2097.67237532810 -0.000000106029 -2097.67237537265 -0.000000044544 -2097.67237537643 -0.000000003783 -2097.67237537732 -0.000000000884 -2097.67237537746 -0.000000000141 -2097.67237537752 -0.000000000062 -2097.67237538 20 2.063017555713e+03 -1.151226548017e+04 4.059533125645e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 343849 IEndB= 343849 NGot= 939524096 MDV= 939304144 LenX= 939304144 LenY= 939196774 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523425 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 2.45D-14 1.00D-09 XBig12= 1.08D+03 1.43D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.45D-14 1.00D-09 XBig12= 1.32D+03 1.30D+01. 102 vectors produced by pass 2 Test12= 2.45D-14 1.00D-09 XBig12= 4.56D+00 2.54D-01. 102 vectors produced by pass 3 Test12= 2.45D-14 1.00D-09 XBig12= 1.57D-02 1.10D-02. 102 vectors produced by pass 4 Test12= 2.45D-14 1.00D-09 XBig12= 1.08D-05 2.44D-04. 54 vectors produced by pass 5 Test12= 2.45D-14 1.00D-09 XBig12= 1.78D-09 2.35D-06. 3 vectors produced by pass 6 Test12= 2.45D-14 1.00D-09 XBig12= 3.61D-13 7.28D-08. 3 vectors produced by pass 7 Test12= 2.45D-14 1.00D-09 XBig12= 9.39D-16 2.66D-09. InvSVY: IOpt=1 It= 1 EMax= 2.14D-14 Solved reduced A of dimension 571 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 281.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 380.592 23.217 261.555 25.993 18.804 201.535 735.126 35.167 616.705 86.767 49.653 421.636 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7726.400S Sat Oct 7 02:58:15 2017 -100.76636 -24.33502 -24.32861 -24.32823 -24.32785 -24.32033 -24.32023 -18.85183 -18.85124 -18.84318 -18.84187 -14.26067 -14.25506 -14.09872 -10.18773 -10.18317 -10.05913 -10.05361 -10.03444 -10.03262 -10.02969 -10.02928 -10.02848 -10.02738 -10.00669 -10.00417 -9.99431 -9.97811 -9.24515 -7.07173 -7.05713 -7.05590 -1.21768 -1.21328 -1.16133 -1.15110 -1.14229 -1.13652 -1.13599 -1.12915 -1.00614 -0.99645 -0.95558 -0.89635 -0.87344 -0.84421 -0.82409 -0.81690 -0.80478 -0.79162 -0.77508 -0.75740 -0.73306 -0.70881 -0.68877 -0.68137 -0.66738 -0.62530 -0.61945 -0.60752 -0.59229 -0.57190 -0.56031 -0.55496 -0.54356 -0.54299 -0.53717 -0.53440 -0.52983 -0.52102 -0.51291 -0.50958 -0.50301 -0.49779 -0.49568 -0.48768 -0.47191 -0.46390 -0.45241 -0.44244 -0.43617 -0.42105 -0.41973 -0.41611 -0.41306 -0.40989 -0.40943 -0.40218 -0.39466 -0.38968 -0.38752 -0.38323 -0.37945 -0.37867 -0.37490 -0.36968 -0.36698 -0.36262 -0.34720 -0.34654 -0.34091 -0.32754 -0.30970 -0.30944 -0.30576 -0.30371 -0.30324 -0.29923 -0.29303 -0.28906 -0.28523 -0.28295 -0.28094 -0.27430 -0.26755 -0.25443 -0.18248 -0.17676 -0.12868 -0.12263 -0.11707 -0.10596 -0.10465 -0.08034 -0.07908 -0.07019 -0.01159 -0.00596 -0.00214 -0.00093 0.00702 0.00964 0.01691 0.01904 0.02288 0.03116 0.03505 0.04156 0.04516 0.04719 0.05053 0.05496 0.05986 0.07268 0.07851 0.07916 0.09867 0.11519 0.11961 0.12203 0.12423 0.13118 0.14259 0.15034 0.17005 0.17969 0.18198 0.18572 0.19193 0.20248 0.20894 0.21588 0.22083 0.22734 0.23320 0.24148 0.24612 0.25403 0.26208 0.27114 0.27904 0.27935 0.28271 0.28896 0.29910 0.30276 0.30553 0.31209 0.31644 0.32461 0.32788 0.33483 0.34009 0.34050 0.34420 0.34980 0.35596 0.36276 0.36442 0.37123 0.37252 0.37402 0.37471 0.38966 0.39145 0.40089 0.40853 0.41478 0.42249 0.43380 0.43670 0.44482 0.45023 0.45694 0.45931 0.47110 0.48084 0.49074 0.49428 0.49521 0.51304 0.51656 0.52263 0.53154 0.53233 0.54319 0.54772 0.56263 0.57899 0.58854 0.59698 0.61061 0.62464 0.63325 0.64705 0.65516 0.65975 0.67073 0.67834 0.69553 0.71089 0.72321 0.73499 0.73826 0.74090 0.75234 0.76016 0.76444 0.76960 0.78144 0.79618 0.80382 0.82010 0.82734 0.83841 0.85240 0.85490 0.86966 0.87898 0.89399 0.90354 0.91898 0.93024 0.93677 0.94250 0.95045 0.95451 0.96303 0.98284 0.99751 1.01302 1.02570 1.03713 1.04232 1.05884 1.07012 1.07545 1.07984 1.08607 1.10623 1.10853 1.13893 1.15441 1.17482 1.18650 1.20013 1.23841 1.28646 1.32149 1.36107 1.37348 1.52095 1.55292 1.62312 1.67406 1.73599 1.75182 1.76196 1.84539 1.87278 2.16862 2.17889 5.83767 5.85750 5.89017 7.74350 8.42940 8.57732 8.82882 22.15314 22.21658 22.36487 22.38033 22.49258 22.51129 22.52628 22.53373 22.60726 22.61224 22.61957 22.64691 22.72220 22.74127 31.28569 31.31587 31.50272 41.41641 41.44261 41.48655 41.52272 52.87851 52.88050 52.91062 52.93318 53.03930 53.04785 217.73756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Br Br Br Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H 0.139626 0.108420 0.116817 0.112128 -0.153494 -0.146084 -0.146280 -0.136171 -0.146485 -0.139951 -0.138434 -0.132522 -0.168408 -0.235747 -0.466520 -0.025111 0.024363 0.239928 0.557872 0.285807 0.585137 0.458567 -0.550497 -0.611357 -0.490845 0.504544 -0.381180 -0.462752 -0.114441 0.265070 0.249353 0.379266 0.329630 0.289751 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 20 21 22 23 24 25 26 27 28 29 30 31 Br Br Br Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C 0.139626 0.108420 0.116817 0.112128 -0.153494 -0.146084 -0.146280 -0.136171 -0.146485 -0.139951 -0.138434 -0.132522 -0.168408 -0.235747 -0.087254 -0.025111 0.024363 0.239928 0.557872 0.285807 0.585137 0.458567 -0.550497 -0.281727 -0.490845 0.504544 -0.381180 -0.462752 0.175310 0.265070 0.249353 0.00000 -1.05336490e-01 -7.10452385e-01 7.71890715e-01 3.80591659e+02 2.32167924e+01 2.61554595e+02 2.59930393e+01 1.88043286e+01 2.01534665e+02 -0.0008 0.0007 0.0009 1.0285 2.0726 4.6255 14.5946 19.1109 20.2812 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5448 19.0984 20.2492 26.8636 42.7705 46.1483 53.5308 60.3467 71.4275 78.9136 83.8039 104.5440 114.5025 124.5007 130.7579 138.0797 152.3254 167.4040 169.5542 188.6632 196.1622 202.8725 214.1335 222.8333 247.7156 259.9149 263.7685 286.4898 297.2421 310.7445 318.7124 350.1796 382.7283 385.3977 398.5558 418.0336 430.4757 442.9522 473.6976 488.3469 489.4894 501.0629 530.7311 544.1018 569.0192 580.0981 602.4899 615.7468 634.6053 646.0093 652.7832 674.8615 689.1300 704.3716 712.0124 718.0849 736.2920 742.5822 753.0368 805.7981 810.2635 870.2999 874.9036 897.9943 933.7196 954.8332 987.4847 1005.7708 1010.4849 1030.9715 1058.6002 1075.6749 1106.3953 1142.1045 1158.7934 1207.9259 1222.7436 1228.5282 1266.3217 1298.8486 1317.0694 1323.3349 1339.2131 1367.9578 1386.9023 1413.6185 1419.4227 1487.8119 1498.2911 1521.0442 1554.4053 1576.8052 1618.8827 3142.9800 3185.4940 3190.7441 20.4688 35.5541 19.4397 23.2145 18.7623 18.8267 20.8587 21.2154 22.2128 15.9487 16.8440 20.3806 14.8205 12.3550 26.0896 13.9282 28.4641 17.1365 23.2162 12.2204 9.4893 21.5005 22.6659 56.8516 10.5893 15.6688 14.0796 17.0456 11.0290 15.0980 11.0826 11.9677 13.3856 13.5479 6.9833 11.8577 10.2641 10.0670 13.8453 14.4142 12.3325 12.5700 5.3830 6.6916 10.5670 10.4904 10.9255 9.0875 11.0009 8.3953 12.4737 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