Gaussian 09 GINC-KIMIK2023 CBGUSER 000036773 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.4827999999999 0 1 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11475.inp" -scrdir="/scratch/" chk=000036773.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000036773 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 15 16 16 16 11 12 14 6 10 8 13 22 7 8 17 9 18 19 20 21 10 11 12 14 15 16 23 24 15 25 26 27 28 1.726 1.7168 1.7307 1.4522 1.3713 1.4339 1.4648 1.0195 1.5366 1.5199 1.0999 1.4798 1.0937 1.0954 1.0978 1.098 1.3865 1.3828 1.3813 1.3974 1.3961 1.5147 1.0963 1.0964 1.4049 1.0887 1.0952 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 8 13 4 4 4 7 7 8 6 6 6 9 9 18 5 5 5 6 6 20 7 7 10 4 4 9 1 1 9 2 2 10 5 5 5 16 16 23 3 3 11 12 12 14 13 13 13 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 13 22 22 7 8 17 8 17 17 9 18 19 18 19 19 6 20 21 20 21 21 10 11 11 9 12 12 9 14 14 10 15 15 16 23 24 23 24 24 11 15 15 14 25 25 26 27 28 27 28 28 103.9575 111.7805 110.4395 109.6177 108.7987 108.922 106.5534 112.5626 109.9276 109.8843 99.1379 111.2474 112.545 113.6915 109.8457 110.0293 111.306 110.9582 110.9966 108.5966 108.99 105.8083 109.4922 129.5614 120.8732 113.466 124.5527 121.973 119.64 122.1958 118.162 121.7569 120.4886 117.754 111.4882 109.892 110.0965 108.5106 108.9683 107.7946 121.9104 117.4403 120.6482 120.5846 119.5941 119.8211 111.213 111.1727 110.2955 108.1764 107.9195 107.9362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 13 13 13 22 22 22 8 8 8 22 22 22 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 18 18 19 19 7 7 11 11 7 7 10 10 4 4 9 9 1 1 9 9 2 2 10 10 5 5 5 23 23 23 24 24 24 3 3 11 11 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 6 6 6 10 10 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 15 7 8 17 9 12 6 20 21 6 20 21 16 23 24 16 23 24 9 18 19 9 18 19 9 18 19 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 4 12 4 12 1 14 1 14 2 15 2 15 3 15 3 15 14 25 14 25 26 27 28 26 27 28 26 27 28 12 25 12 25 21.7762 144.8118 -96.6993 -12.4616 168.5719 179.5641 -59.3761 57.9768 -58.1082 62.9515 -179.6956 -178.2619 -57.9113 60.6732 58.9414 179.2919 -62.1236 -22.0611 -142.0084 93.9841 -142.8837 97.1691 -26.8385 94.2689 -25.6783 -149.6859 179.0944 56.6621 -58.1574 -60.1537 177.414 62.5945 62.7179 -59.7144 -174.5339 14.4418 -168.7045 132.568 -50.5782 -103.6517 73.202 -2.005 176.9916 -179.1792 -0.1826 2.4856 -176.9979 179.0297 -0.4539 -0.7222 179.5197 -179.6046 0.6372 0.7581 -178.8478 -179.7723 0.6218 179.7801 -0.0663 -0.4585 179.6951 -60.7728 59.836 179.529 178.0682 -61.323 58.37 60.948 -178.4432 -58.7502 -179.7899 0.0562 -0.1669 179.6792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 168 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7384 LenP2D= 23257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 2.78D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00245 0.00395 0.00556 0.00599 0.01679 0.01806 0.02070 0.02098 0.02108 0.02223 0.02244 0.02260 0.02268 0.02478 0.03931 0.04419 0.04542 0.04695 0.04928 0.05636 0.05685 0.05716 0.05806 0.05894 0.07889 0.08518 0.09025 0.09174 0.09269 0.11995 0.12657 0.12760 0.15647 0.15979 0.16012 0.16035 0.16111 0.19885 0.21753 0.22334 0.23348 0.23520 0.24255 0.24873 0.24967 0.25010 0.25037 0.25261 0.29017 0.30229 0.31082 0.31311 0.32686 0.33040 0.33663 0.33806 0.33932 0.34034 0.34109 0.34187 0.34196 0.34232 0.34265 0.34430 0.34757 0.34929 0.35731 0.37499 0.40888 0.41517 0.43190 0.44553 0.45264 0.46117 0.48031 0.48395 0.53637 RFO step: Lambda=-3.03087545D-08. 1 2 0.00102088 0.00000073 0.00000063 0.00000047 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 A48 A49 A50 A51 A52 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 3.42030 3.41740 3.42335 2.87365 2.63483 2.78891 2.80246 1.94734 2.94098 2.91223 2.08497 2.86792 2.08903 2.08472 2.10683 2.09294 2.67678 2.64716 2.65406 2.67751 2.66619 2.90563 2.09264 2.11274 2.66665 2.06504 2.09224 2.08614 2.08728 1.85590 2.01258 1.95143 1.93765 1.85487 1.87429 1.83747 1.97815 1.97426 1.93440 1.79120 1.95802 1.91731 1.93102 1.99146 1.87605 1.91377 1.99781 1.88916 1.89689 1.89684 1.86674 1.89693 2.29246 2.09288 1.97929 2.19284 2.11092 2.07866 2.12220 2.08230 2.10432 2.09747 2.08140 1.93305 1.87971 1.96247 1.91341 1.91218 1.86101 2.11239 2.06466 2.10614 2.09271 2.09696 2.09350 1.94181 1.92709 1.93179 1.88664 1.87813 1.89675 -0.27015 1.85209 -2.36888 0.15596 -3.00291 2.88571 -1.26076 0.81905 -1.16224 0.97447 3.05429 -3.13577 -1.04362 1.00156 0.90532 2.99748 -1.24052 0.27559 -1.79754 2.40008 -1.77891 2.43115 0.34558 2.28328 0.21015 -1.87541 3.07218 0.87653 -1.14911 -1.16785 2.91969 0.89405 1.07385 -1.12180 3.13575 -0.19073 2.99795 1.90126 -1.19325 -2.26390 0.92478 0.02731 -3.09790 3.12813 0.00292 -0.04115 3.09289 -3.13128 0.00276 0.01354 -3.12854 3.13664 -0.00544 -0.01295 3.12794 3.13639 -0.00591 -3.13980 0.00597 0.00228 -3.13514 -1.08569 1.00919 3.11020 3.12563 -1.06267 1.03834 1.08903 -3.09928 -0.99827 -3.13889 -0.00146 0.00338 3.14082 0.00000 -0.00001 0.00002 -0.00001 0.00007 0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 0.00000 -0.00001 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 -0.00012 -0.00011 -0.00011 -0.00001 0.00015 0.00005 0.00003 0.00004 -0.00012 -0.00004 0.00004 0.00026 -0.00004 0.00000 0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00010 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00001 -0.00008 -0.00002 0.00007 0.00004 0.00003 -0.00020 0.00009 0.00003 -0.00008 -0.00004 -0.00005 -0.00021 0.00032 -0.00001 -0.00006 0.00003 0.00003 0.00002 0.00000 -0.00011 0.00007 0.00004 0.00001 -0.00006 0.00006 0.00013 -0.00007 -0.00006 0.00005 0.00007 -0.00012 -0.00003 0.00003 -0.00004 0.00000 0.00001 0.00004 0.00001 0.00002 -0.00003 0.00011 0.00001 -0.00012 -0.00001 0.00002 -0.00003 0.00003 0.00002 -0.00003 -0.00029 -0.00023 -0.00007 0.00012 0.00015 0.00068 0.00067 0.00065 0.00052 0.00050 0.00049 -0.00106 -0.00107 -0.00103 -0.00094 -0.00095 -0.00091 0.00034 0.00042 0.00009 0.00025 0.00033 0.00000 0.00027 0.00035 0.00002 -0.00010 -0.00004 -0.00006 -0.00006 0.00000 -0.00002 -0.00024 -0.00018 -0.00020 -0.00027 -0.00030 -0.00037 -0.00040 -0.00014 -0.00017 0.00010 0.00007 0.00013 0.00010 0.00005 0.00002 0.00001 -0.00001 -0.00014 -0.00015 -0.00011 -0.00012 0.00001 -0.00007 0.00003 -0.00004 0.00005 0.00007 0.00006 0.00008 -0.00010 -0.00005 -0.00010 -0.00011 -0.00006 -0.00011 -0.00016 -0.00011 -0.00016 -0.00005 -0.00007 0.00002 0.00000 0.00005 0.00000 0.00007 0.00000 0.00004 0.00003 0.00000 -0.00001 0.00003 -0.00006 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00010 -0.00002 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00004 -0.00001 -0.00002 0.00007 -0.00003 0.00003 -0.00004 0.00004 0.00001 -0.00007 0.00001 -0.00002 0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 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0.00002 0.00000 0.00000 -0.00016 -0.00001 -0.00006 -0.00001 0.00005 0.00006 0.00002 -0.00016 0.00005 0.00002 -0.00010 0.00004 -0.00008 -0.00018 0.00028 0.00002 -0.00005 -0.00004 0.00004 0.00000 0.00002 -0.00006 0.00005 0.00002 -0.00002 -0.00007 0.00009 0.00011 -0.00005 -0.00006 0.00006 0.00006 -0.00012 -0.00004 0.00004 -0.00007 0.00000 0.00003 0.00004 -0.00002 0.00002 -0.00001 0.00008 0.00001 -0.00009 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00004 -0.00017 -0.00012 0.00000 0.00006 0.00011 0.00087 0.00091 0.00088 0.00063 0.00067 0.00064 -0.00178 -0.00177 -0.00174 -0.00157 -0.00156 -0.00153 0.00020 0.00033 0.00002 0.00013 0.00027 -0.00005 0.00018 0.00031 0.00000 -0.00010 -0.00008 -0.00013 -0.00006 -0.00005 -0.00009 -0.00022 -0.00020 -0.00025 -0.00017 -0.00027 -0.00031 -0.00041 -0.00013 -0.00023 0.00007 0.00002 0.00016 0.00012 0.00011 0.00001 0.00000 -0.00010 -0.00016 -0.00010 -0.00011 -0.00005 -0.00003 -0.00007 0.00007 0.00003 0.00003 0.00005 -0.00002 0.00000 -0.00022 -0.00018 -0.00024 -0.00025 -0.00021 -0.00027 -0.00032 -0.00028 -0.00033 -0.00001 -0.00003 0.00003 0.00001 3.42023 3.41729 3.42331 2.87364 2.63501 2.78899 2.80249 1.94737 2.94090 2.91213 2.08500 2.86817 2.08901 2.08471 2.10686 2.09296 2.67675 2.64714 2.65408 2.67762 2.66621 2.90566 2.09266 2.11276 2.66662 2.06507 2.09225 2.08616 2.08727 1.85590 2.01242 1.95142 1.93759 1.85487 1.87433 1.83752 1.97817 1.97410 1.93445 1.79122 1.95793 1.91734 1.93093 1.99128 1.87633 1.91379 1.99776 1.88912 1.89693 1.89685 1.86676 1.89687 2.29251 2.09290 1.97928 2.19277 2.11101 2.07877 2.12215 2.08224 2.10438 2.09753 2.08127 1.93301 1.87975 1.96240 1.91341 1.91220 1.86105 2.11237 2.06468 2.10613 2.09280 2.09697 2.09341 1.94180 1.92708 1.93179 1.88668 1.87815 1.89671 -0.27032 1.85198 -2.36888 0.15602 -3.00281 2.88659 -1.25985 0.81993 -1.16160 0.97514 3.05493 -3.13755 -1.04539 0.99983 0.90376 2.99592 -1.24205 0.27579 -1.79721 2.40010 -1.77878 2.43142 0.34553 2.28346 0.21047 -1.87542 3.07208 0.87644 -1.14924 -1.16791 2.91964 0.89395 1.07364 -1.12200 3.13550 -0.19089 2.99768 1.90095 -1.19366 -2.26403 0.92455 0.02738 -3.09787 3.12829 0.00303 -0.04104 3.09290 -3.13128 0.00266 0.01339 -3.12864 3.13653 -0.00550 -0.01298 3.12786 3.13646 -0.00588 -3.13976 0.00602 0.00226 -3.13514 -1.08591 1.00900 3.10996 3.12538 -1.06289 1.03807 1.08871 -3.09956 -0.99860 -3.13891 -0.00149 0.00341 3.14083 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.005028 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.707138e-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 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 12 13 13 13 14 15 16 16 16 11 12 14 6 10 8 13 22 7 8 17 9 18 19 20 21 10 11 12 14 15 16 23 24 15 25 26 27 28 1.8099 1.8084 1.8116 1.5207 1.3943 1.4758 1.483 1.0305 1.5563 1.5411 1.1033 1.5176 1.1055 1.1032 1.1149 1.1075 1.4165 1.4008 1.4045 1.4169 1.4109 1.5376 1.1074 1.118 1.4111 1.0928 1.1072 1.1039 1.1045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 8 8 13 4 4 4 7 7 8 6 6 6 9 9 18 5 5 5 6 6 20 7 7 10 4 4 9 1 1 9 2 2 10 5 5 5 16 16 23 3 3 11 12 12 14 13 13 13 26 26 27 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 10 13 22 22 7 8 17 8 17 17 9 18 19 18 19 19 6 20 21 20 21 21 10 11 11 9 12 12 9 14 14 10 15 15 16 23 24 23 24 24 11 15 15 14 25 25 26 27 28 27 28 28 106.3351 115.3126 111.8087 111.0191 106.2763 107.3887 105.2792 113.3396 113.1168 110.8327 102.6284 112.1864 109.8536 110.639 114.1023 107.4899 109.651 114.4658 108.241 108.6836 108.6811 106.9562 108.686 131.3485 119.9133 113.4051 125.6406 120.9468 119.0986 121.593 119.307 120.5684 120.1763 119.2553 110.7556 107.6994 112.4412 109.6304 109.5596 106.628 121.0312 118.2962 120.6727 119.9037 120.147 119.9489 111.2576 110.4139 110.6834 108.0966 107.6087 108.6758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 13 13 13 22 22 22 8 8 8 22 22 22 4 4 4 8 8 8 17 17 17 4 4 4 7 7 7 17 17 17 6 6 18 18 19 19 7 7 11 11 7 7 10 10 4 4 9 9 1 1 9 9 2 2 10 10 5 5 5 23 23 23 24 24 24 3 3 11 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 6 6 6 10 10 8 8 8 8 8 8 13 13 13 13 13 13 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 15 15 15 7 8 17 9 12 6 20 21 6 20 21 16 23 24 16 23 24 9 18 19 9 18 19 9 18 19 5 20 21 5 20 21 5 20 21 10 11 10 11 10 11 4 12 4 12 1 14 1 14 2 15 2 15 3 15 3 15 14 25 14 25 26 27 28 26 27 28 26 27 28 12 25 12 -15.4786 106.1171 -135.7267 8.9361 -172.0543 165.3392 -72.2364 46.9284 -66.5912 55.8331 174.9979 -179.6666 -59.7948 57.3853 51.8713 171.7431 -71.0768 15.79 -102.9914 137.5145 -101.924 139.2946 19.8005 130.8224 12.0409 -107.4531 176.0229 50.2214 -65.8393 -66.9126 167.2858 51.2251 61.5274 -64.2742 179.6651 -10.9278 171.7701 108.934 -68.3681 -129.7119 52.986 1.565 -177.4965 179.2285 0.1671 -2.3578 177.2096 -179.409 0.1584 0.7759 -179.2521 179.716 -0.3119 -0.742 179.2176 179.7017 -0.3386 -179.8971 0.3418 0.1308 -179.6303 -62.2056 57.8222 178.2012 179.0855 -60.8868 59.4923 62.3966 -177.5756 -57.1966 -179.8454 -0.0838 0.1939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.4827999999999 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.269678 0.000000 3.231930 5.377065 0.000000 4.987190 3.080464 5.850125 0.000000 5.963362 6.766600 8.291061 3.694699 0.000000 4.624249 4.483376 6.267176 1.452217 2.439219 0.000000 3.199653 5.028423 5.327142 2.430661 2.971626 1.536569 0.000000 5.722964 5.430026 7.572250 2.418773 1.433891 1.519877 2.542287 0.000000 2.692924 4.007851 4.002192 2.305896 4.341795 2.296336 1.479826 3.594420 0.000000 3.990777 2.711400 4.483544 1.371331 4.588628 2.224899 2.341262 3.485007 1.386493 0.000000 1.725951 4.544353 2.739512 3.599692 5.559353 3.659770 2.590135 4.933164 1.382838 2.408793 0.000000 4.552977 1.716817 3.997487 2.436635 5.940925 3.563527 3.661251 4.761825 2.420448 1.381297 2.827549 0.000000 7.235067 7.801023 9.593195 4.818821 1.464823 3.755881 4.321102 2.400096 5.667881 5.825587 6.879986 7.133032 0.000000 2.738941 4.015199 1.730714 4.119508 6.724562 4.594429 3.812608 5.909803 2.385168 2.754168 1.397406 2.432798 8.027521 0.000000 4.040282 2.707140 2.685127 3.672081 6.884778 4.556982 4.226653 5.839521 2.766260 2.377609 2.434722 1.396076 8.136339 1.404859 0.000000 7.813795 9.172339 10.477459 6.126128 2.462855 4.900910 5.207965 3.744669 6.656337 7.023933 7.752577 8.377393 1.514730 9.006982 9.280667 0.000000 4.987710 4.804760 6.612329 2.056457 2.723960 1.099945 2.173254 2.158037 2.834835 2.757709 4.088212 3.974795 4.084150 4.985666 4.940537 5.073158 0.000000 3.076220 5.860689 5.602491 3.301845 3.095074 2.185247 1.093711 3.113979 2.164891 3.186854 2.936617 4.445140 4.493337 4.254824 4.862139 5.101669 2.352544 0.000000 3.357287 5.547911 5.646795 2.997482 2.942526 2.202613 1.095364 2.628610 2.119032 2.960011 3.004890 4.208221 4.063589 4.232129 4.713976 4.924110 3.055255 1.793506 0.000000 6.663234 5.384858 8.260940 2.622704 2.094623 2.139984 3.477855 1.097846 4.336781 3.917630 5.714972 5.050942 2.664200 6.551790 6.274900 4.078288 2.470431 4.033892 3.681631 0.000000 5.763171 5.408045 7.508695 2.640776 2.095211 2.145160 2.796426 1.098000 3.701951 3.573677 4.963590 4.759377 2.653907 5.881786 5.796965 4.053458 3.058468 3.578761 2.498432 1.751467 0.000000 6.184784 7.004899 8.525265 3.966577 1.019470 2.640836 3.274435 2.028877 4.608848 4.855963 5.807646 6.196161 2.046407 6.971234 7.135742 2.662894 2.491883 3.138566 3.527273 2.415910 2.947683 0.000000 7.271630 7.804069 9.554666 4.947889 2.107228 4.058156 4.480770 2.644556 5.746569 5.892780 6.911216 7.147278 1.096310 8.019108 8.120864 2.133243 4.631163 4.828923 3.983559 3.001254 2.422713 2.952561 0.000000 8.026424 7.824725 10.187762 4.970320 2.109849 4.080118 4.957834 2.669097 6.203080 6.140020 7.497385 7.379682 1.096397 8.554384 8.503258 2.139190 4.283152 5.190555 4.838745 2.461464 3.020756 2.413877 1.771624 0.000000 4.901918 2.854944 2.806847 4.576959 7.929802 5.576875 5.313835 6.833170 3.854934 3.368335 3.417135 2.153040 9.158274 2.163367 1.088719 10.336456 5.924006 5.940544 5.779165 7.193732 6.759561 8.175941 9.119655 9.481899 0.000000 8.051188 9.414740 10.732918 6.361538 2.744458 5.071618 5.459160 4.085270 6.904643 7.271172 8.002710 8.629122 2.166692 9.262722 9.538116 1.095249 5.004459 5.191191 5.376371 4.315010 4.636899 2.515328 3.057525 2.496108 10.595791 0.000000 7.288928 9.387946 10.123101 6.334988 2.736617 5.045152 5.020111 4.062120 6.487360 7.053669 7.445862 8.421037 2.166152 8.760044 9.188195 1.095200 5.297163 4.820243 4.612159 4.638344 4.264266 3.031253 2.490969 3.061524 10.262163 1.774090 0.000000 8.803790 9.955319 11.444509 6.964849 3.408996 5.831399 6.195264 4.547694 7.621419 7.923349 8.731213 9.251821 2.154859 9.964760 10.195262 1.094800 6.048472 6.157227 5.831415 4.747285 4.718530 3.665013 2.458543 2.468027 11.236349 1.770882 1.771030 0.000000 0.5341521 0.2028429 0.1487774 -9.97668 -9.97585 -9.97311 -9.96986 -9.96926 -9.93249 -9.93113 -9.92568 -9.92256 -9.91727 -9.88609 -9.20206 -9.19642 -9.19521 -7.02763 -7.02210 -7.02087 -7.01400 -7.01314 -7.00822 -7.00746 -7.00696 -7.00638 -1.01948 -0.86274 -0.85319 -0.83200 -0.80788 -0.77386 -0.74170 -0.70808 -0.67858 -0.66194 -0.62322 -0.56951 -0.56266 -0.55689 -0.54952 -0.49285 -0.48141 -0.45515 -0.45007 -0.44349 -0.42376 -0.41598 -0.40499 -0.40040 -0.39351 -0.38294 -0.37503 -0.36155 -0.35621 -0.34940 -0.33809 -0.32908 -0.32444 -0.31600 -0.31290 -0.30540 -0.29881 -0.29043 -0.27967 -0.27136 -0.26115 -0.22530 -0.19994 -0.18202 -0.05639 -0.04189 -0.02012 0.01415 0.04506 0.04942 0.07364 0.08384 0.08909 0.10049 0.10633 0.11392 0.13337 0.14181 0.14937 0.15490 0.15868 0.16599 0.17168 0.17826 0.18088 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7.709345 5.745492 5.409028 6.460825 3.915176 3.422251 3.445134 2.175635 8.546766 2.173728 1.092773 9.866146 6.531056 5.909405 6.044079 6.764297 5.944125 8.355143 8.082366 8.879667 0.000000 8.020115 9.418764 10.596849 6.494550 2.779812 5.153147 5.615281 4.169341 6.908706 7.283136 7.939024 8.580028 2.196463 9.146406 9.433696 1.107166 5.103256 5.991301 4.981903 4.488943 4.665032 2.514608 3.105741 2.553152 10.453407 0.000000 6.734347 9.246977 9.486859 6.372100 2.731119 4.966751 4.936331 4.125867 6.163899 6.838794 6.957790 8.121517 2.183345 8.223709 8.742025 1.103940 5.170575 5.323149 4.048282 4.822600 4.327053 2.949189 2.524633 3.103901 9.775845 1.789918 0.000000 8.069306 9.782630 10.519240 7.122353 3.445866 5.888270 6.169533 4.673032 7.248672 7.695537 8.091684 8.878131 2.187218 9.224654 9.581583 1.104538 6.143895 6.739075 5.345367 5.058140 4.761082 3.686974 2.519967 2.509464 10.549093 1.784858 1.794321 0.000000 0.4523787 0.2179977 0.1577390 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 42564 LenC2= 7436 LenP2D= 23315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.21767179437 -1935.28548268193 -0.067810887560 -1935.46983595069 -0.184353268759 -1935.46884581519 0.000990135498 -1935.49050802421 -0.021662209017 -1935.49178249327 -0.001274469067 -1935.49181335882 -0.000030865551 -1935.49182541911 -0.000012060282 -1935.49182575342 -0.000000334317 -1935.49195090465 -0.000125151224 -1935.49195128033 -0.000000375688 -1935.49195118305 0.000000097280 -1935.49195130552 -0.000000122467 -1935.49195130777 -0.000000002245 -1935.49195130800 -0.000000000235 -1935.49195130806 -0.000000000060 -1935.49195130808 -0.000000000022 -1935.49195131 17 1.930271157237e+03 -7.413490536142e+03 2.127614410386e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.43437917e+00 -4.13090387e-02 -3.08029554e-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 17 17 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.003693301 0.039009817 -0.000500808 -0.002709910 -0.043223439 0.001221902 -0.031948248 0.022656995 0.001898738 0.001128497 -0.018609311 0.004211996 0.006159109 0.019167691 0.004008004 0.039002042 0.012369051 -0.002741609 0.003220211 -0.001787797 -0.004283056 -0.013844418 -0.018556721 0.001237608 -0.009780526 0.013330268 -0.001213044 -0.008265861 -0.009033445 0.002471977 -0.003995585 -0.020781307 0.000405151 -0.008035099 0.023967066 0.000185382 0.003468428 0.006147129 -0.000259691 0.008552956 -0.020806701 -0.000041297 -0.006636137 0.001416031 0.000939487 0.004617944 0.004776636 0.000074297 0.000456262 0.000290452 -0.007411677 0.002165096 0.004990212 0.000108850 0.006918509 0.003946017 0.003287777 0.000809628 -0.015407179 -0.001325080 -0.001015307 0.003217785 0.005573268 0.001285656 0.003974275 -0.010227391 -0.004372233 -0.001507547 0.005779171 0.006533027 -0.013798977 0.000735609 -0.003272546 -0.000590296 0.000081800 0.002016439 0.000957183 -0.007301982 -0.002778053 0.004878337 0.001012210 0.006626817 -0.000992226 0.002072408 0.043223439 0.011524318 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1935.51541675847 -1935.51542319612 -0.000006437658 -1935.51542312017 0.000000075958 -1935.51542323153 -0.000000111368 -1935.51542323558 -0.000000004046 -1935.51542323659 -0.000000001009 -1935.51542323664 -0.000000000051 -1935.51542323665 -0.000000000011 -1935.51542324 8 1.928917642007e+03 -7.374096049227e+03 2.108837187941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 939524096 MDV= 703135487 LenX= 703135487 LenY= 703091782 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= 21736 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 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 -100.719111 -100.714139 -100.713466 -18.810382 -13.996704 -9.988176 -9.987934 -9.984178 -9.981687 -9.978739 -9.946370 -9.941410 -9.936756 -9.931204 -9.926600 -9.893951 -9.197958 -9.193042 -9.192253 -7.024043 -7.019252 -7.018448 -7.009975 -7.009311 -7.004862 -7.004446 -7.004150 -7.003618 -0.994018 -0.844320 -0.837632 -0.807213 -0.787242 -0.761987 -0.735341 -0.704784 -0.675902 -0.663771 -0.623434 -0.566867 -0.564776 -0.557492 -0.543942 -0.484533 -0.465785 -0.451471 -0.448555 -0.438756 -0.416822 -0.409386 -0.402945 -0.396855 -0.386895 -0.379744 -0.366072 -0.356949 -0.351814 -0.346902 -0.335205 -0.328272 -0.324262 -0.314489 -0.310004 -0.309242 -0.294805 -0.289080 -0.276457 -0.269693 -0.263159 -0.230212 -0.203725 -0.185662 -0.063602 -0.054806 -0.050132 -0.023895 0.011489 0.025702 0.062588 0.074065 0.085297 0.088341 0.101926 0.107791 0.119731 0.121316 0.129816 0.141798 0.151729 0.160890 0.164236 0.167299 0.171351 0.171531 0.189178 0.197722 0.201406 0.215072 0.224955 0.226463 0.246156 0.249709 0.259621 0.263016 0.272073 0.281554 0.288061 0.300429 0.314959 0.324648 0.327727 0.331101 0.334534 0.344776 0.352401 0.364524 0.368450 0.373916 0.383215 0.392697 0.397421 0.408993 0.412280 0.417781 0.443836 0.460066 0.472988 0.479540 0.495431 0.500826 0.513152 0.523261 0.539345 0.561880 0.581804 0.586922 0.636742 0.638662 0.648948 0.669026 0.677157 0.688190 0.710249 0.713272 0.720837 0.742339 0.761398 0.776839 0.793920 0.827516 0.841451 0.862961 0.885189 0.904771 0.909597 0.920696 0.944609 0.954048 0.957575 0.993430 1.007197 1.013260 1.028689 1.038714 1.054238 1.074786 1.101314 1.101604 1.134074 1.137748 1.165997 1.170763 1.176500 1.216077 1.238575 1.316864 1.335766 1.395780 1.521431 1.783053 5.854093 5.854919 5.869525 5.885274 5.887999 5.899348 5.904072 5.912977 5.956228 8.745548 8.843420 8.907037 22.240264 22.478470 22.513424 22.534340 22.549363 22.602911 22.622199 22.627657 22.647914 22.680362 22.774927 31.486477 41.550306 217.641180 217.750631 217.823081 137.016853 137.016875 137.016902 29.116298 22.049340 15.955244 15.953446 15.956047 15.955432 15.958948 15.953143 15.954400 15.957884 15.959963 15.955826 15.957083 21.398409 21.398271 21.398448 20.478917 20.478686 20.478854 20.497792 20.498225 20.497969 20.498076 20.498016 20.498344 2.429408 1.912370 1.760423 2.434582 2.708570 2.446990 1.879539 1.850498 1.700374 2.261036 1.598543 1.528052 1.784583 1.367285 1.830887 1.390972 1.631952 1.482238 1.208292 1.475197 1.636462 1.979613 1.277282 1.267573 1.214935 1.672916 1.478028 1.441890 1.723438 1.565052 1.304664 1.474436 1.376402 1.624498 1.837979 1.517883 2.173524 2.313257 2.430498 2.538172 2.138233 1.776445 2.016990 1.643168 1.585046 2.670013 1.854970 2.824105 2.871916 2.185312 1.238188 1.797992 1.241353 1.210611 1.203377 1.361171 1.827510 1.570403 1.295627 1.444272 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0.64384 0.16889 -0.21561 0.01779 -0.19958 -0.73240 -0.35075 0.12717 -0.25946 0.03716 -0.46281 0.10734 2.05137 0.73337 0.06872 0.20041 0.74174 -0.42216 -0.38080 -0.12725 -0.08295 0.45975 0.00177 -0.01927 0.09555 -0.06890 0.04415 -0.00207 -0.00101 -0.00125 -0.00098 0.00295 0.00342 0.00281 0.00098 -0.00013 -0.00177 -0.00473 0.00131 -0.00729 -0.05375 0.02806 -0.04937 0.01520 0.06830 0.01899 -0.09509 0.00063 -0.00854 -0.00340 -0.00174 0.00231 -0.00040 -0.00100 0.00020 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74384 1.22400 0.97492 1.00957 1.09392 0.91909 1.80299 1.78163 1.80266 0.22708 0.22895 0.22747 0.92891 0.65460 0.92054 0.93663 0.56088 0.95880 0.74384 1.22401 0.97480 1.00992 1.09209 0.92461 1.80308 1.78143 1.80279 0.22718 0.22898 0.22760 0.92895 0.65203 0.92073 0.94889 0.55471 0.96775 0.74384 1.22401 0.97479 1.00996 1.09224 0.92346 1.79129 1.79707 1.79897 0.22825 0.22756 0.22795 0.77739 0.85332 0.87159 0.73729 0.83425 0.89969 1.13242 0.85924 0.95307 0.91826 0.99708 1.15546 1.25046 0.21684 0.35331 0.41450 1.15935 0.83104 0.83234 0.75716 0.94945 1.17049 0.92454 0.14245 0.41018 0.12116 1.17455 0.81388 0.75043 0.58957 0.78703 0.77512 0.95011 0.03030 0.03956 0.16548 1.17423 0.81416 0.72462 0.66163 0.86628 0.89429 0.92957 0.09970 0.14109 0.22971 1.17433 0.81422 0.73394 0.62412 0.82482 0.89573 0.91486 0.06858 0.20028 0.15253 1.17431 0.81396 0.75216 0.35284 0.88775 0.89244 0.83381 -0.03129 -0.23311 0.15030 1.17438 0.81384 0.77084 0.28074 0.84258 0.89560 0.82352 -0.07809 -0.02861 0.13086 1.17440 0.81388 0.72945 0.76836 0.91743 0.76718 0.87466 0.09554 -0.01774 0.21435 1.17438 0.81397 0.73197 0.73064 0.92016 0.76787 0.88127 0.10909 -0.03338 0.23434 1.17435 0.81434 0.73380 0.60432 0.85961 0.91831 0.84299 0.08989 0.16026 0.12442 1.17441 0.81398 0.73694 0.67138 0.82387 0.88280 0.84932 -0.03094 0.00327 0.18755 1.17435 0.81406 0.75079 0.51955 0.91602 0.88957 0.81755 0.16064 -0.00619 0.19552 1.17424 0.81435 0.72524 0.68458 0.89099 0.90190 0.91548 0.16623 0.18715 0.22444 0.51850 0.24034 0.50937 0.23388 0.50317 0.21070 0.51200 0.25749 0.51325 0.26500 0.50582 0.24529 0.51617 0.26807 0.51351 0.29764 0.50625 0.21306 0.51028 0.28536 0.50872 0.25915 0.50941 0.27328 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 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H 0.003496 -0.013369 -0.012926 -0.250636 -0.298162 -0.076034 -0.535272 -0.403398 0.406835 0.374356 -0.337507 -0.330318 -0.322282 -0.112576 -0.231873 -0.684612 0.241162 0.256750 0.286131 0.230512 0.221749 0.248888 0.215754 0.188842 0.280691 0.204359 0.232131 0.217309 0.00000 1.66592474e+00 -3.54576823e-02 -2.92145369e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2344 -0.0901 -0.7426 4.2999 -104.7791 -125.1766 -112.7183 1.0745 -1.6983 -2.9616 9.4455 -10.9519 1.5064 1.0745 -1.6983 -2.9616 142.2781 -24.5147 -49.5300 37.9242 -34.8597 -14.6340 42.3879 -9.8359 -11.0892 9.7260 -5484.8685 -2306.9835 -529.2069 52.8263 214.9748 25.7150 -181.4174 231.2944 -177.4278 -1375.6388 -1014.6354 -483.3321 -52.9891 80.3243 9.4686 0 -1935.5154232 9.91E-9 2.016E-5 7.0225337,-8.1424823,1.1199486,0.7988294,-1.2626567,-2.2019071 C01 [X(C11H12Cl3N1O1)] 1.6659247 -0.0354577 -0.2921454 @ -0.000003837 0.000006933 0.000001919 -0.000002573 0.000013106 -0.000003481 -0.000009780 0.000014028 0.000004129 0.000059429 -0.000017670 -0.000026890 0.000007919 0.000019097 -0.000000162 0.000002579 -0.000020118 0.000020417 0.000065062 0.000009061 -0.000037085 -0.000028932 -0.000019414 -0.000008175 -0.000047142 -0.000003552 0.000017252 -0.000073156 0.000059420 0.000036901 0.000038022 0.000007791 -0.000007187 0.000009583 -0.000041618 -0.000009904 0.000005803 -0.000012601 0.000008867 -0.000018356 -0.000036853 0.000003364 0.000006163 0.000029227 -0.000002692 0.000008667 -0.000004695 -0.000004057 0.000000655 0.000014131 -0.000012378 -0.000004870 -0.000013141 -0.000005133 -0.000003971 -0.000008864 0.000015294 0.000001186 -0.000004045 -0.000000670 -0.000002672 0.000004694 0.000001400 0.000006067 0.000012426 -0.000004903 -0.000001656 0.000005892 0.000002955 -0.000008231 -0.000010941 0.000002660 -0.000006301 0.000004453 -0.000000165 0.000002305 -0.000005862 0.000001247 -0.000001060 0.000000883 0.000002877 -0.000000903 -0.000001768 0.000003600 268.4827999999999 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000036773 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H12Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.4827999999999 0 1 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23612.inp" -scrdir="/scratch/" chk=000036773-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 000036773 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 35 35 35 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000202 0.000063 0.097311 0.031946 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.540484e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1400.8258088857 208 468 208 72 72 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 28 28 28 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 0 268.4827999999999 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.455347 0.000000 3.299017 5.554690 0.000000 5.113584 3.165191 6.000791 0.000000 5.850344 6.707728 8.082439 3.777715 0.000000 4.786547 4.655456 6.490764 1.520670 2.466314 0.000000 3.313730 5.154435 5.475824 2.461929 3.075643 1.556301 0.000000 5.508818 5.258723 7.222962 2.467404 1.475827 1.541083 2.587933 0.000000 2.775644 4.123326 4.112661 2.349372 4.240423 2.399592 1.517637 3.362206 0.000000 4.100794 2.797543 4.611910 1.394290 4.506383 2.334341 2.384772 3.267799 1.416492 0.000000 1.809944 4.645719 2.817025 3.652634 5.387759 3.784202 2.659787 4.618651 1.400820 2.438810 0.000000 4.647036 1.808409 4.096602 2.489720 5.802660 3.701771 3.723998 4.481017 2.454601 1.404469 2.837321 0.000000 6.650689 7.615810 8.835659 4.960057 1.482995 3.817770 4.318443 2.499777 5.315991 5.589928 6.312681 6.769075 0.000000 2.823189 4.111710 1.811560 4.189288 6.511163 4.749332 3.902270 5.541493 2.431646 2.800767 1.416877 2.442752 7.376838 0.000000 4.136267 2.797500 2.774273 3.746441 6.690398 4.721507 4.318020 5.489708 2.822446 2.428974 2.457384 1.410890 7.579681 1.411127 0.000000 7.344602 9.056420 9.874807 6.245270 2.485887 4.931455 5.223578 3.841000 6.403457 6.865091 7.322613 8.115194 1.537595 8.507287 8.861653 0.000000 5.515364 5.210574 7.330336 2.100954 2.744513 1.103316 2.233307 2.191264 3.252045 3.133379 4.617406 4.447868 4.196157 5.594445 5.529678 5.115354 0.000000 3.414427 5.742367 5.784650 3.100023 3.710574 2.223394 1.105470 3.453194 2.169791 3.057192 3.065672 4.323617 5.039801 4.328933 4.837182 5.729126 2.416409 0.000000 3.226092 5.976759 5.773333 3.316258 2.664520 2.192090 1.103184 2.602937 2.210801 3.226008 3.036065 4.504391 3.685636 4.367198 4.962052 4.453480 2.885657 1.781044 0.000000 6.493212 5.100486 7.906764 2.606764 2.187215 2.172255 3.525038 1.114888 4.126963 3.667894 5.421038 4.713337 2.934308 6.174619 5.883264 4.315295 2.545626 4.329751 3.693060 0.000000 5.107701 5.057885 6.610406 2.735723 2.104274 2.166785 2.752642 1.107538 3.140894 3.118037 4.198138 4.166565 2.648090 5.020709 5.012687 4.091714 3.092544 3.797292 2.595943 1.786012 0.000000 6.502913 7.146127 8.813805 4.097005 1.030489 2.751021 3.524667 2.090448 4.825090 5.016853 6.049004 6.350885 2.087453 7.196378 7.328573 2.651932 2.601152 3.919642 3.278564 2.497769 2.981677 0.000000 6.147997 7.450883 8.210157 5.046045 2.103360 4.035207 4.281929 2.735404 5.053366 5.421567 5.870442 6.495801 1.107380 6.872386 7.151113 2.175900 4.656545 5.125994 3.529211 3.311615 2.418400 2.973168 0.000000 7.534609 7.653164 9.463594 5.198187 2.171421 4.266436 5.054477 2.795919 5.937726 5.968116 7.002606 7.052936 1.118014 7.946941 7.973320 2.182931 4.592213 5.827054 4.573998 2.795235 2.966364 2.558132 1.784602 0.000000 4.996855 2.934620 2.889067 4.654230 7.709346 5.745493 5.409029 6.460825 3.915177 3.422251 3.445134 2.175635 8.546766 2.173728 1.092773 9.866147 6.531056 5.909405 6.044079 6.764297 5.944126 8.355143 8.082366 8.879668 0.000000 8.020115 9.418765 10.596849 6.494550 2.779812 5.153147 5.615280 4.169341 6.908706 7.283136 7.939025 8.580028 2.196462 9.146406 9.433697 1.107166 5.103257 5.991301 4.981903 4.488943 4.665032 2.514608 3.105741 2.553152 10.453408 0.000000 6.734347 9.246977 9.486859 6.372100 2.731119 4.966751 4.936330 4.125867 6.163898 6.838794 6.957790 8.121517 2.183345 8.223709 8.742025 1.103940 5.170575 5.323149 4.048282 4.822600 4.327053 2.949189 2.524633 3.103901 9.775845 1.789919 0.000000 8.069306 9.782630 10.519240 7.122353 3.445866 5.888270 6.169533 4.673033 7.248671 7.695538 8.091685 8.878131 2.187218 9.224655 9.581584 1.104539 6.143896 6.739076 5.345367 5.058140 4.761082 3.686975 2.519967 2.509464 10.549094 1.784858 1.794322 0.000000 C11H12Cl3NO 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 0 268.4827999999999 AuxInfo=1/0/N:16,13,7,15,8,6,9,14,12,11,10,3,2,1,5,4/CRV:4.3,7.3,8.3,9.3,10.3,11.3/rA:28ClClClONCCCC3C3C3C3CC3C3CHHHHHHHHHHHH/rB:;;;;s4;s6;s5s6;s7;s4s9;s1s9;s2s10;s5;s3s11;s12s14;s13;s6;s7;s7;s8;s8;s5;s13;s13;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4523788 0.2179976 0.1577389 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= 8778 NPrTT= 42564 LenC2= 7436 LenP2D= 23315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 3.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 196 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1935.27416984245 -1935.32217645415 -0.048006611697 -1935.48673806886 -0.164561614709 -1935.48493651452 0.001801554341 -1935.51316181987 -0.028225305348 -1935.51518962316 -0.002027803290 -1935.51523277117 -0.000043148013 -1935.51525015534 -0.000017384173 -1935.51525076488 -0.000000609535 -1935.51543389272 -0.000183127839 -1935.51543419481 -0.000000302095 -1935.51543398741 0.000000207398 -1935.51543426012 -0.000000272709 -1935.51543426348 -0.000000003360 -1935.51543426418 -0.000000000697 -1935.51543426423 -0.000000000054 -1935.51543426418 0.000000000048 -1935.51543426 17 1.928917503459e+03 -7.374095642582e+03 2.108836895973e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810786. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.13D-14 1.15D-09 XBig12= 3.43D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.13D-14 1.15D-09 XBig12= 8.07D+01 2.20D+00. 84 vectors produced by pass 2 Test12= 1.13D-14 1.15D-09 XBig12= 8.38D-01 1.94D-01. 84 vectors produced by pass 3 Test12= 1.13D-14 1.15D-09 XBig12= 1.12D-03 2.98D-03. 62 vectors produced by pass 4 Test12= 1.13D-14 1.15D-09 XBig12= 2.78D-07 3.65D-05. 12 vectors produced by pass 5 Test12= 1.13D-14 1.15D-09 XBig12= 1.74D-11 3.24D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.15D-09 XBig12= 4.27D-15 6.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 412 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.642 4.022 184.686 19.492 -3.860 95.545 303.318 19.065 360.198 54.192 -7.165 157.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1563.300S Thu May 4 21:16:41 2017 -100.71911 -100.71415 -100.71347 -18.81038 -13.99669 -9.98818 -9.98795 -9.98419 -9.98169 -9.97874 -9.94639 -9.94142 -9.93675 -9.93121 -9.92661 -9.89396 -9.19796 -9.19305 -9.19225 -7.02405 -7.01926 -7.01845 -7.00998 -7.00931 -7.00487 -7.00445 -7.00415 -7.00362 -0.99402 -0.84432 -0.83763 -0.80722 -0.78725 -0.76199 -0.73534 -0.70479 -0.67591 -0.66377 -0.62343 -0.56687 -0.56478 -0.55749 -0.54394 -0.48454 -0.46579 -0.45147 -0.44856 -0.43876 -0.41682 -0.40939 -0.40295 -0.39686 -0.38690 -0.37975 -0.36607 -0.35695 -0.35182 -0.34691 -0.33521 -0.32827 -0.32426 -0.31449 -0.31001 -0.30924 -0.29481 -0.28908 -0.27646 -0.26970 -0.26316 -0.23022 -0.20373 -0.18565 -0.06361 -0.05481 -0.05014 -0.02390 0.01148 0.02569 0.06259 0.07406 0.08530 0.08833 0.10192 0.10778 0.11971 0.12131 0.12981 0.14179 0.15173 0.16088 0.16422 0.16730 0.17134 0.17153 0.18917 0.19771 0.20140 0.21507 0.22494 0.22645 0.24613 0.24964 0.25956 0.26299 0.27206 0.28152 0.28806 0.30042 0.31497 0.32463 0.32772 0.33109 0.33449 0.34476 0.35239 0.36451 0.36841 0.37390 0.38321 0.39270 0.39742 0.40901 0.41226 0.41772 0.44380 0.46001 0.47297 0.47953 0.49542 0.50079 0.51314 0.52326 0.53932 0.56188 0.58175 0.58687 0.63671 0.63867 0.64894 0.66903 0.67714 0.68820 0.71027 0.71328 0.72081 0.74233 0.76138 0.77684 0.79390 0.82748 0.84145 0.86294 0.88519 0.90475 0.90959 0.92069 0.94461 0.95404 0.95755 0.99343 1.00718 1.01328 1.02866 1.03870 1.05423 1.07478 1.10129 1.10160 1.13405 1.13772 1.16598 1.17074 1.17646 1.21606 1.23857 1.31685 1.33575 1.39578 1.52144 1.78305 5.85407 5.85490 5.86953 5.88526 5.88799 5.89934 5.90407 5.91297 5.95621 8.74553 8.84341 8.90703 22.24025 22.47847 22.51341 22.53434 22.54935 22.60291 22.62219 22.62765 22.64791 22.68035 22.77492 31.48649 41.55031 217.64117 217.75063 217.82308 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 Cl Cl Cl O N C C C C C C C C C C C H H H H H H H H H H H H 0.003451 -0.013377 -0.012877 -0.250593 -0.298077 -0.076176 -0.535371 -0.403252 0.406625 0.374275 -0.337305 -0.330203 -0.322334 -0.112723 -0.231801 -0.684687 0.241231 0.256806 0.286172 0.230478 0.221735 0.248851 0.215759 0.188850 0.280696 0.204378 0.232136 0.217332 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 Cl Cl Cl O N C C C C C C C C C C C 0.003451 -0.013377 -0.012877 -0.250593 -0.049226 0.165055 0.007606 0.048961 0.406625 0.374275 -0.337305 -0.330203 0.082276 -0.112723 0.048895 -0.030840 0.00000 1.68651678e+00 1.26885522e-02 1.32351384e-01 1.95641961e+02 4.02150666e+00 1.84686394e+02 1.94915491e+01 -3.85993473e+00 9.55451558e+01 -12.0964 -3.3464 -0.0032 -0.0027 -0.0022 2.9997 19.7235 40.7868 46.4241 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0451 40.7744 46.1499 69.7500 95.0262 114.5507 135.6948 155.1810 169.5163 183.5323 202.0565 247.9627 251.5490 284.4198 296.6418 313.6383 351.1693 368.5698 435.6992 464.6766 481.9509 503.8492 533.9546 599.1065 624.9226 674.8936 704.0518 706.8515 736.0579 808.2677 845.9867 850.6053 882.8206 889.8216 900.2966 911.6707 942.5379 1035.7575 1043.8352 1077.0060 1103.5046 1112.6987 1117.5970 1148.6448 1165.2762 1199.0377 1220.3613 1230.2410 1256.2682 1274.7650 1280.8412 1320.8342 1342.1632 1350.8749 1380.7697 1391.8490 1413.3013 1423.1956 1449.7621 1465.0172 1472.2410 1479.4351 1483.9382 1498.2012 1572.7877 1603.5880 2877.7614 2912.0829 2980.5275 3006.9507 3007.1517 3017.2327 3058.4846 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