Gaussian 09 GINC-KIMIK2020 CBGUSER 000019183 EM64L-G09RevD.01 24-Apr-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 252.48339999999985 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23985.inp" -scrdir="/scratch/" chk=000019183.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 000019183 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 9 10 15 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 1.7798 1.7797 1.721 1.4625 1.4624 1.4625 1.5055 1.0938 1.0992 1.5209 1.094 1.098 1.5208 1.0936 1.0979 1.3879 1.3879 1.0946 1.0906 1.0947 1.0902 1.3949 1.0863 1.3949 1.0863 1.3949 1.0871 1.3948 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 1 1 1 6 6 22 2 2 2 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 110.46 110.4509 110.4571 111.8726 112.595 111.5426 104.9015 109.6914 105.8671 110.0054 111.2003 111.4965 105.4929 109.9895 108.4747 110.0025 111.6429 111.4334 104.996 110.5155 108.0518 119.5039 119.4841 121.0119 110.2893 107.7698 103.4899 111.9341 113.697 109.1872 110.2885 107.7522 103.5954 111.8588 113.8361 109.0422 119.4921 121.1719 119.3358 119.4902 121.3967 119.106 120.002 119.1942 120.8037 120.0053 119.1945 120.7999 119.9965 120.005 119.9985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 11 12 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 3 14 3 14 3 13 3 13 -60.0013 -177.8544 63.286 177.5014 59.6483 -59.2113 -178.9227 64.5819 -56.6205 -56.429 -172.9244 65.8732 -58.9247 -175.0724 64.0024 178.5763 62.4285 -58.4967 -90.0669 89.9997 32.2941 -147.6393 145.6056 -34.3278 -179.3265 -59.3499 64.9601 -59.3079 60.6687 -175.0213 57.4838 177.4604 -58.2297 -179.3275 -59.4231 64.7402 -59.0726 60.8317 -175.0049 57.2077 177.112 -58.7246 -179.9348 0.2388 -0.0024 -179.8289 179.9345 0.9097 0.0021 -179.0227 0.0029 -179.969 179.8326 -0.1393 -0.0023 -179.7912 179.045 -0.7439 179.9475 -0.0031 -0.0811 179.9683 -179.9478 0.0028 -0.1623 179.7883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 174 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 29 29 29 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= 8515 NPrTT= 40824 LenC2= 7359 LenP2D= 23414. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.30D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00189 0.00398 0.00493 0.00541 0.00860 0.01579 0.01754 0.02157 0.02158 0.02159 0.02166 0.02183 0.02212 0.02225 0.02258 0.04502 0.04783 0.04974 0.05107 0.05522 0.05684 0.05706 0.05814 0.05923 0.06663 0.09065 0.09457 0.10129 0.12408 0.13018 0.13448 0.15455 0.15597 0.15903 0.15995 0.16001 0.16004 0.16050 0.16188 0.18785 0.19602 0.20519 0.21230 0.22005 0.22158 0.22355 0.22981 0.23219 0.24359 0.25000 0.25288 0.25685 0.27748 0.30445 0.31027 0.31512 0.32718 0.33830 0.33921 0.34180 0.34296 0.34360 0.34399 0.34508 0.34667 0.34788 0.34985 0.35155 0.35236 0.35255 0.35455 0.36554 0.37110 0.41149 0.42472 0.42957 0.46489 0.46732 0.47416 0.49931 RFO step: Lambda=-1.15137975D-08. 1 2 0.00130399 0.00000082 0.00000044 0.00000020 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 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 3.57769 3.58110 3.44793 2.80006 2.79782 2.79673 2.88435 2.09386 2.11018 2.89990 2.08593 2.10244 2.90205 2.08732 2.10105 2.67946 2.67565 2.07694 2.08033 2.07785 2.07988 2.66731 2.07005 2.67240 2.07264 2.66350 2.06739 2.65897 2.06685 2.01099 2.00076 2.01938 1.98078 1.86959 1.94956 1.90029 1.90537 1.85298 1.91201 1.90131 1.96240 1.89711 1.91588 1.87374 1.90888 1.91487 1.95930 1.90305 1.91404 1.86262 2.10728 2.10271 2.07257 1.91125 1.85426 1.83777 1.94967 1.96984 1.93390 1.91528 1.85216 1.84188 1.95334 1.96521 1.92913 2.11252 2.07595 2.09468 2.11384 2.09179 2.07756 2.07180 2.11094 2.10044 2.07009 2.11062 2.10246 2.07865 2.07901 2.12552 -1.18884 2.99646 0.97431 2.68542 0.58753 -1.43461 2.44014 0.36702 -1.70775 -1.44206 2.76801 0.69324 -1.57224 2.62432 0.55641 2.30563 0.21900 -1.84891 -0.76358 2.41672 1.31682 -1.78607 -2.95058 0.22971 3.08465 -1.14930 1.04361 -1.12281 0.92642 3.11933 0.92184 2.97107 -1.11921 3.09071 -1.14104 1.04474 -1.09858 0.95286 3.13864 0.93509 2.98652 -1.11088 -3.09650 0.05450 0.00705 -3.12514 3.09500 -0.04773 -0.00865 3.13181 -0.00060 3.13985 3.13149 -0.01125 0.00374 3.13910 -3.13673 -0.00136 -3.14109 -0.00454 0.00164 3.13819 3.13954 0.00299 0.00415 -3.13240 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 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 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00006 -0.00006 -0.00003 -0.00013 0.00000 0.00002 -0.00007 0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00007 -0.00008 0.00003 -0.00005 -0.00008 0.00000 0.00012 0.00006 -0.00004 -0.00009 0.00005 0.00003 0.00009 -0.00001 -0.00007 -0.00003 0.00000 0.00011 0.00002 -0.00006 -0.00004 -0.00003 0.00009 -0.00006 -0.00003 -0.00002 0.00007 0.00004 -0.00005 0.00000 -0.00001 -0.00007 0.00008 0.00013 -0.00011 -0.00002 0.00004 0.00003 -0.00006 0.00004 -0.00006 0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00001 0.00083 0.00076 0.00086 0.00080 0.00074 0.00084 -0.00058 -0.00066 -0.00063 -0.00060 -0.00069 -0.00065 0.00031 0.00031 0.00029 0.00027 0.00027 0.00025 -0.00157 -0.00175 -0.00161 -0.00179 -0.00157 -0.00175 -0.00019 -0.00021 -0.00022 -0.00012 -0.00014 -0.00016 -0.00016 -0.00018 -0.00020 -0.00071 -0.00072 -0.00073 -0.00072 -0.00073 -0.00074 -0.00079 -0.00080 -0.00081 -0.00015 -0.00010 0.00003 0.00008 0.00016 0.00020 -0.00002 0.00002 -0.00002 -0.00004 -0.00007 -0.00009 -0.00001 0.00003 -0.00005 -0.00001 0.00003 0.00000 0.00005 0.00002 -0.00002 0.00002 -0.00005 -0.00002 0.00001 -0.00002 0.00005 0.00003 -0.00001 -0.00005 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00002 0.00003 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00006 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00005 0.00000 -0.00003 0.00005 0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00006 0.00001 -0.00004 -0.00001 0.00004 0.00005 -0.00001 -0.00004 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00004 -0.00003 0.00007 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00003 0.00002 0.00005 0.00005 -0.00017 -0.00015 -0.00018 -0.00022 -0.00019 -0.00022 0.00029 0.00028 0.00033 0.00030 0.00029 0.00034 -0.00045 -0.00034 -0.00047 -0.00036 -0.00045 -0.00034 -0.00011 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00010 -0.00008 -0.00009 -0.00005 -0.00006 -0.00006 -0.00009 -0.00009 -0.00009 -0.00002 -0.00003 -0.00003 0.00007 0.00008 -0.00004 -0.00002 -0.00004 -0.00007 0.00007 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00003 -0.00002 -0.00001 -0.00005 0.00002 -0.00005 0.00003 0.00008 0.00000 0.00006 -0.00001 0.00003 -0.00004 0.00007 0.00009 -0.00007 -0.00008 -0.00013 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00010 -0.00014 0.00004 -0.00008 -0.00006 -0.00002 0.00010 0.00011 -0.00004 -0.00012 0.00011 0.00003 0.00005 0.00001 -0.00007 -0.00004 -0.00004 0.00006 0.00005 0.00000 -0.00003 -0.00006 0.00008 -0.00001 0.00001 -0.00003 0.00003 0.00005 -0.00004 -0.00002 0.00001 -0.00007 0.00004 0.00010 -0.00004 -0.00004 0.00002 0.00003 -0.00005 0.00002 -0.00005 0.00003 -0.00003 0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00083 0.00080 0.00089 0.00082 0.00079 0.00088 -0.00075 -0.00081 -0.00081 -0.00082 -0.00088 -0.00088 0.00060 0.00059 0.00062 0.00057 0.00056 0.00058 -0.00202 -0.00209 -0.00208 -0.00215 -0.00201 -0.00209 -0.00030 -0.00030 -0.00032 -0.00021 -0.00021 -0.00023 -0.00026 -0.00027 -0.00028 -0.00076 -0.00078 -0.00079 -0.00080 -0.00083 -0.00083 -0.00081 -0.00083 -0.00084 -0.00008 -0.00002 -0.00001 0.00005 0.00012 0.00013 0.00005 0.00006 -0.00003 -0.00005 -0.00009 -0.00011 -0.00005 0.00000 -0.00007 -0.00002 -0.00002 0.00002 0.00000 0.00005 0.00006 0.00002 0.00001 -0.00003 3.57773 3.58106 3.44800 2.80016 2.79776 2.79665 2.88422 2.09386 2.11019 2.89989 2.08593 2.10242 2.90206 2.08732 2.10108 2.67948 2.67564 2.07694 2.08033 2.07784 2.07989 2.66730 2.07005 2.67239 2.07263 2.66350 2.06738 2.65895 2.06684 2.01109 2.00062 2.01942 1.98069 1.86953 1.94954 1.90039 1.90548 1.85294 1.91189 1.90142 1.96243 1.89717 1.91588 1.87366 1.90884 1.91483 1.95936 1.90310 1.91404 1.86259 2.10721 2.10279 2.07255 1.91126 1.85423 1.83779 1.94972 1.96980 1.93388 1.91529 1.85209 1.84192 1.95344 1.96517 1.92909 2.11254 2.07598 2.09463 2.11385 2.09174 2.07759 2.07177 2.11097 2.10045 2.07007 2.11065 2.10245 2.07862 2.07899 2.12556 -1.18801 2.99725 0.97521 2.68624 0.58832 -1.43373 2.43939 0.36620 -1.70856 -1.44288 2.76713 0.69237 -1.57164 2.62491 0.55702 2.30620 0.21956 -1.84833 -0.76560 2.41463 1.31474 -1.78822 -2.95260 0.22763 3.08435 -1.14960 1.04329 -1.12302 0.92621 3.11910 0.92158 2.97081 -1.11949 3.08995 -1.14182 1.04396 -1.09938 0.95203 3.13781 0.93428 2.98569 -1.11172 -3.09658 0.05448 0.00704 -3.12509 3.09512 -0.04760 -0.00860 3.13187 -0.00062 3.13980 3.13140 -0.01136 0.00368 3.13910 -3.13679 -0.00138 -3.14111 -0.00452 0.00165 3.13824 3.13960 0.00301 0.00416 -3.13244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.005675 0.001304 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.531822e-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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 9 10 15 5 6 7 8 16 17 9 18 19 10 20 21 11 12 22 23 24 25 13 26 14 27 15 28 15 29 1.8932 1.895 1.8246 1.4817 1.4805 1.48 1.5263 1.108 1.1167 1.5346 1.1038 1.1126 1.5357 1.1046 1.1118 1.4179 1.4159 1.0991 1.1009 1.0996 1.1006 1.4115 1.0954 1.4142 1.0968 1.4095 1.094 1.4071 1.0937 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 4 4 4 8 8 16 4 4 4 9 9 18 4 4 4 10 10 20 5 5 11 1 1 1 6 6 22 2 2 2 7 7 24 8 8 13 8 8 14 11 11 15 12 12 15 3 3 13 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 6 7 7 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 12 12 6 22 23 22 23 23 7 24 25 24 25 25 13 26 26 14 27 27 15 28 28 15 29 29 13 14 14 115.2214 114.635 115.7021 113.4902 107.1197 111.7016 108.8783 109.1699 106.1681 109.55 108.9371 112.4371 108.6964 109.7716 107.3571 109.3708 109.7142 112.2595 109.0368 109.6662 106.7205 120.7381 120.4763 118.7493 109.5063 106.2415 105.2962 111.7079 112.8635 110.8042 109.7376 106.1211 105.532 111.918 112.5984 110.5307 121.0384 118.9433 120.0161 121.1139 119.8508 119.0353 118.7056 120.948 120.3463 118.6076 120.9294 120.462 119.0976 119.1185 121.7832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 16 16 17 17 4 4 4 18 18 18 19 19 19 4 4 4 20 20 20 21 21 21 5 5 12 12 5 5 11 11 8 8 26 26 8 8 27 27 11 11 28 28 12 12 29 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 9 18 19 9 18 19 10 20 21 10 20 21 11 12 11 12 11 12 1 22 23 1 22 23 1 22 23 2 24 25 2 24 25 2 24 25 13 26 13 26 14 27 14 27 15 28 15 28 15 29 15 29 3 14 3 14 3 13 3 -68.1156 171.6844 55.8241 153.863 33.6631 -82.1972 139.8097 21.0286 -97.8467 -82.6237 158.5951 39.7199 -90.0826 150.3624 31.8798 132.1027 12.5477 -105.9348 -43.7498 138.4678 75.4483 -102.334 -169.0561 13.1616 176.7375 -65.8501 59.7942 -64.3325 53.0799 178.7242 52.8175 170.2299 -64.1258 177.0846 -65.3767 59.8594 -62.9438 54.5948 179.831 53.5765 171.1152 -63.6487 -177.4162 3.1228 0.4038 -179.0572 177.3302 -2.7348 -0.4957 179.4393 -0.0342 179.9002 179.4211 -0.6446 0.2142 179.8574 -179.7212 -0.0781 -179.9711 -0.26 0.0941 179.8052 179.8824 0.1713 0.2375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 252.48339999999985 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.901563 0.000000 7.994283 10.348219 0.000000 4.027862 4.027844 6.687379 0.000000 5.113712 4.496576 6.002165 1.462457 0.000000 2.712590 5.113317 6.558676 1.462378 2.402600 0.000000 4.480478 2.712456 8.117334 1.462528 2.402590 2.402615 0.000000 5.370206 5.935950 4.496681 2.458807 1.505485 2.887680 3.752069 0.000000 1.779845 5.276452 7.644683 2.444035 3.748972 1.520859 2.823738 4.290503 0.000000 5.939879 1.779750 8.581945 2.444071 2.849042 3.748826 1.520808 4.216905 4.215564 0.000000 6.273744 6.450967 4.000136 3.283076 2.500144 3.915539 4.545711 1.387881 5.120938 4.685128 0.000000 5.165292 6.956989 4.000150 3.282270 2.499941 3.096880 4.576662 1.387937 4.523717 5.319808 2.416091 0.000000 6.914765 7.841089 2.703350 4.511572 3.781889 4.864792 5.857873 2.403779 6.018203 6.071254 1.394910 2.789795 0.000000 5.927491 8.262385 2.703363 4.510986 3.781753 4.233883 5.881923 2.403807 5.518980 6.573407 2.789786 1.394911 2.415950 0.000000 6.760314 8.649213 1.721011 5.013950 4.281154 4.996352 6.425077 2.775670 6.191655 6.891297 2.416088 2.416025 1.394920 1.394800 0.000000 6.075695 4.142198 6.371313 2.136445 1.093804 3.375360 2.688688 2.076010 4.575071 2.500355 2.553430 3.291628 3.918628 4.435108 4.683042 0.000000 5.281687 4.620228 6.455384 2.127776 1.099157 2.704507 2.671948 2.142380 4.097075 3.231536 3.338158 2.648379 4.497378 4.012136 4.764808 1.749849 0.000000 2.829816 6.058957 5.617492 2.119530 2.707608 1.093976 3.362261 2.575177 2.097296 4.555858 3.482086 2.533511 4.175421 3.424651 4.151626 3.702767 3.139231 0.000000 2.883911 5.314953 6.897299 2.126287 2.650669 1.098045 2.724326 3.228406 2.158811 4.123439 4.474498 3.133777 5.396597 4.350091 5.345503 3.680234 2.484141 1.778706 0.000000 4.143760 2.819692 8.750175 2.124774 3.366859 2.696529 1.093574 4.573874 2.481384 2.090318 5.279777 5.346194 6.535681 6.589450 7.105475 3.678534 3.702769 3.665750 3.147488 0.000000 4.579773 2.889418 8.518637 2.125541 2.708082 2.664242 1.097911 4.113870 3.179678 2.165319 5.123691 4.713093 6.410293 6.087128 6.818533 3.100470 2.510799 3.701784 2.522497 1.773533 0.000000 2.356931 5.462908 7.589029 2.720597 4.087999 2.180554 3.192430 4.492691 1.094589 4.342580 5.045559 4.897383 5.885418 5.758903 6.204204 4.776326 4.673536 2.455752 3.082636 2.706056 3.834639 0.000000 2.294114 4.680879 8.631848 2.788002 4.132767 2.199032 2.571183 4.970391 1.090628 3.960380 5.850805 5.293250 6.874430 6.406618 7.117895 4.850725 4.343262 3.045531 2.535170 1.964079 2.769043 1.781091 0.000000 6.183771 2.356660 8.457225 2.720057 3.232605 4.074175 2.179637 4.358336 4.405560 1.094668 4.523326 5.585803 5.859557 6.713755 6.829476 2.778121 3.894743 4.726902 4.684085 2.447845 3.086576 4.256029 4.276247 0.000000 6.584485 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6.642384 3.384827 6.019564 7.455900 3.876813 2.146375 3.406461 1.087108 2.163350 5.379066 4.705187 3.966770 4.754202 7.319152 6.732657 6.349726 6.913402 7.667424 7.213213 4.963132 2.453630 4.313870 0.000000 0.4997667 0.1812903 0.1390098 -9.95445 -9.95087 -9.93923 -9.93462 -9.93453 -9.92185 -9.92078 -9.92061 -9.91842 -9.91802 -9.19296 -9.17672 -9.17334 -7.01827 -7.00487 -7.00424 -7.00217 -6.99879 -6.98858 -6.98829 -6.98521 -6.98491 -0.88469 -0.83744 -0.80638 -0.79974 -0.78534 -0.70912 -0.70210 -0.68954 -0.65346 -0.60768 -0.58074 -0.57353 -0.55028 -0.53269 -0.48142 -0.45994 -0.45950 -0.45156 -0.44086 -0.43737 -0.41998 -0.40098 -0.39355 -0.38373 -0.37993 -0.37067 -0.36410 -0.35994 -0.35641 -0.34365 -0.33477 -0.32280 -0.31533 -0.30117 -0.27641 -0.26203 -0.25892 -0.25718 -0.25405 -0.24703 -0.22387 -0.19251 -0.05313 -0.05047 -0.00005 0.00902 0.01844 0.06628 0.07241 0.07742 0.09287 0.09607 0.10395 0.11876 0.12469 0.12903 0.13460 0.13890 0.14498 0.15455 0.16003 0.16447 0.16872 0.17669 0.18416 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0.87019 0.02719 0.12233 0.17311 1.17434 0.81403 0.75198 0.50716 0.92225 0.85464 0.85798 0.04939 0.18565 0.10159 1.17436 0.81398 0.75277 0.61495 0.80050 0.89611 0.90763 -0.04833 0.14342 0.12105 0.52285 0.25872 0.51888 0.27273 0.51677 0.21057 0.51761 0.28386 0.52039 0.23708 0.51692 0.27729 0.51157 0.20813 0.51936 0.20184 0.51161 0.21032 0.51957 0.19895 0.51907 0.23420 0.52016 0.22238 0.51613 0.22947 0.51612 0.22786 -0.0342 -1.5583 0.5361 1.6483 -129.0002 -119.3019 -107.0714 -2.5257 1.1012 4.2042 -10.5423 -0.8440 11.3864 -2.5257 1.1012 4.2042 81.2296 -88.8643 10.9563 51.9355 21.8461 1.0428 20.8342 -12.7754 0.7870 10.8926 -7027.7846 -2497.4371 -349.3054 -258.4509 60.0313 -19.5155 43.7036 40.8660 27.0447 -1563.4574 -1117.9900 -432.5183 34.5289 7.6131 -29.7203 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 0 252.48339999999985 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.082828 0.000000 8.138018 10.273315 0.000000 4.146077 4.149191 6.920654 0.000000 5.237094 4.895726 6.169681 1.481730 0.000000 2.807033 5.214171 7.065384 1.480544 2.501427 0.000000 4.858317 2.813392 8.275462 1.479967 2.492789 2.506568 0.000000 5.430699 6.093523 4.644199 2.515579 1.526333 3.124048 3.805052 0.000000 1.893235 5.449315 7.342583 2.463218 3.707103 1.534563 3.212841 4.038492 0.000000 5.736702 1.895038 8.438713 2.460966 3.273359 3.659880 1.535701 4.314475 3.932284 0.000000 5.445058 6.209423 4.107403 3.002376 2.559780 3.587812 4.240154 1.417910 3.976013 4.347881 0.000000 6.162676 7.367980 4.107689 3.722365 2.554722 4.049756 5.006334 1.415891 5.074661 5.655417 2.438534 0.000000 6.187335 7.535351 2.795860 4.373623 3.861877 4.750347 5.644762 2.463046 4.969799 5.686354 1.411481 2.826894 0.000000 6.835931 8.525914 2.794182 4.903315 3.861231 5.114577 6.248680 2.464545 5.896386 6.750030 2.828841 1.414171 2.460808 0.000000 6.830482 8.574667 1.824566 5.140257 4.345229 5.385119 6.490324 2.819633 5.830946 6.738512 2.426924 2.425946 1.409466 1.407066 0.000000 6.162257 4.377676 6.584529 2.095193 1.108025 3.416114 2.537599 2.156810 4.496987 2.926544 2.958409 3.148050 4.243845 4.381514 4.796420 0.000000 5.485602 5.450616 6.625005 2.160117 1.116662 2.772632 2.969015 2.167019 4.217605 4.042406 3.460394 2.629258 4.626957 4.040432 4.831775 1.778683 0.000000 3.002463 6.168216 6.279452 2.114518 2.525066 1.103829 3.408006 2.691952 2.158539 4.517095 3.281842 3.316227 4.249023 4.279237 4.652258 3.602393 2.643039 0.000000 2.913720 5.333308 8.020221 2.164989 3.108842 1.112564 2.685805 3.981237 2.178931 4.075462 4.633071 4.750528 5.804827 5.903176 6.335374 3.955517 3.036888 1.785770 0.000000 4.357763 3.001436 9.000510 2.124437 3.381085 2.525116 1.104562 4.628532 2.950643 2.164487 5.010766 5.791667 6.378357 7.016854 7.242818 3.600706 3.713905 3.584554 2.395167 0.000000 5.669810 2.926066 8.728406 2.161729 2.619798 3.171789 1.111827 4.113737 4.158276 2.178021 4.814662 5.137712 6.219249 6.477497 6.910798 2.450779 2.761487 3.930733 3.107294 1.778444 0.000000 2.440539 5.826143 6.542438 2.785699 3.816905 2.193283 3.737611 3.769284 1.099069 4.151874 3.354800 4.827572 4.171100 5.439370 5.140963 4.568529 4.510596 2.473839 3.101049 3.712568 4.734620 0.000000 2.428146 4.771661 8.226746 2.755335 4.187169 2.208965 2.982941 4.751043 1.100863 3.499332 4.630262 5.914306 5.709159 6.804105 6.694718 4.783581 4.748711 3.099567 2.582132 2.474026 3.998780 1.810891 0.000000 5.342252 2.440764 8.359615 2.782471 3.817529 3.721499 2.197274 4.597652 3.552224 1.099551 4.326715 6.000432 5.564435 6.959494 6.752329 3.659149 4.697349 4.599046 4.265180 2.493237 3.103372 3.626737 2.988818 0.000000 6.434375 2.433015 7.918341 2.749043 3.070764 4.148934 2.206527 3.952677 4.565835 1.100625 3.946802 5.256250 5.228148 6.286254 6.250120 2.428768 3.928659 4.815376 4.697633 3.101951 2.574147 4.597618 4.321809 1.808105 0.000000 5.214157 5.440090 4.972713 2.725485 2.751624 3.453538 3.748104 2.171118 3.558863 3.583678 1.095422 3.428029 2.176958 3.924192 3.424006 2.997285 3.811127 3.471766 4.522672 4.468155 4.487079 2.894731 4.001195 3.387842 3.255310 0.000000 6.493485 7.600093 4.964040 4.020689 2.760588 4.282757 5.177841 2.180282 5.522004 6.020943 3.435832 1.096792 3.923650 2.169892 3.417626 3.336972 2.373101 3.545757 4.752610 5.929489 5.101334 5.470068 6.344748 6.508474 5.669814 4.337356 0.000000 6.538193 7.886293 2.922711 5.052918 4.743820 5.413317 6.236095 3.457471 5.352568 6.072717 2.185719 3.920870 1.094014 3.447935 2.177511 5.049826 5.599771 5.011374 6.508810 6.917481 6.915944 4.411168 6.004463 5.780900 5.622891 2.522109 5.017599 0.000000 7.589016 9.500776 2.922890 5.846269 4.740980 5.966844 7.179095 3.457943 6.810209 7.759928 3.922528 2.187714 3.448831 1.093728 2.176343 5.252540 4.728276 5.052305 6.658950 7.931499 7.320443 6.398493 7.758556 8.015491 7.288593 5.017871 2.508739 4.346054 0.000000 0.4530883 0.1753695 0.1400909 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= 187 187 187 187 187 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 8515 NPrTT= 40824 LenC2= 7332 LenP2D= 23170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 190 190 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1861.29863322985 -1861.34895387043 -0.050320640579 -1861.50186252756 -0.152908657131 -1861.50080787111 0.001054656455 -1861.54050526849 -0.039697397384 -1861.54121098735 -0.000705718861 -1861.54129415249 -0.000083165140 -1861.54130155771 -0.000007405210 -1861.54131655784 -0.000015000131 -1861.54131687331 -0.000000315469 -1861.54131681881 0.000000054497 -1861.54131719604 -0.000000377234 -1861.54131721871 -0.000000022668 -1861.54131721915 -0.000000000439 -1861.54131721916 -0.000000000010 -1861.54131721917 -0.000000000010 -1861.54131722 16 1.856428554049e+03 -6.901381112065e+03 1.931870874981e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34472433e-02 -6.13100692e-01 2.10923755e-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 17 17 17 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012011511 0.041953427 0.007811624 -0.043701081 -0.007164704 0.004492907 0.044597333 0.007485318 -0.008359601 -0.001271190 -0.001030526 -0.009027773 0.017320119 -0.010060740 -0.000725552 -0.003280675 0.009530191 -0.015776231 -0.004993931 -0.013141303 -0.010219809 -0.026100170 -0.003053672 0.008692162 -0.013414336 -0.018916606 -0.006366514 0.023292260 -0.004406390 -0.001626359 0.006379757 -0.004043160 -0.007695994 0.010972745 0.005130655 0.006067079 0.004856182 -0.008834234 -0.012217764 0.006349572 0.010980923 0.010131983 -0.029010923 -0.004550161 0.005337143 -0.007643627 -0.003365456 -0.004267892 -0.003400266 0.003430192 0.013542444 0.006776117 -0.003309783 0.001391891 -0.001476186 0.004198475 0.012909224 -0.001003836 0.005926936 -0.002298838 -0.005292862 0.000766166 0.012858823 0.001751940 -0.003622515 -0.003216993 -0.004909070 -0.004639879 0.000363913 0.002939721 0.002164302 -0.003744141 0.006265491 -0.001455900 0.002156773 -0.004176604 -0.003478022 -0.002636550 -0.003464265 0.002071689 0.004121271 0.004783346 -0.001743402 -0.003399604 0.004842926 0.003178178 0.001702378 0.044597333 0.011684936 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1861.57410342957 -1861.57411293630 -0.000009506728 -1861.57411295235 -0.000000016050 -1861.57411297241 -0.000000020067 -1861.57411297834 -0.000000005930 -1861.57411297859 -0.000000000243 -1861.57411297864 -0.000000000052 -1861.57411297863 0.000000000005 -1861.57411298 8 1.855181671057e+03 -6.843612010471e+03 1.903810826477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=214522812. IVT= 143444 IEndB= 143444 NGot= 939524096 MDV= 729183897 LenX= 729183897 LenY= 729142652 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= 20503 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.00181 0.01122 -0.00037 0.00352 -0.25324 -0.07074 0.01905 -0.05043 -0.06835 -0.13292 0.03928 0.03179 0.02375 -0.02454 0.03203 0.08116 0.00251 0.00016 0.00092 -0.05193 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74383 1.22404 0.97393 1.01240 1.08071 0.92840 1.80294 1.78193 1.80256 0.22779 0.22938 0.22786 0.92050 0.65365 0.91487 0.98136 0.57002 0.99196 0.74383 1.22404 0.97393 1.01244 1.08041 0.92919 1.78608 1.79888 1.80246 0.22907 0.22811 0.22786 0.70640 0.86863 0.91386 0.64912 0.91478 0.98014 0.74383 1.22402 0.97458 1.01043 1.08795 0.92799 1.78433 1.80245 1.80076 0.22873 0.22787 0.22746 0.68901 0.91370 0.89803 0.61106 0.97976 0.92177 1.15929 0.83108 0.81756 0.73163 0.92888 0.93017 1.17613 0.08406 0.07986 0.39296 1.17431 0.81414 0.72969 0.69563 0.84284 0.92070 0.87874 0.07150 0.21930 0.18726 1.17434 0.81424 0.73553 0.61632 0.96778 0.78318 0.88198 0.21387 0.05845 0.07780 1.17434 0.81424 0.73593 0.61507 0.81718 0.89470 0.92223 0.09691 0.09504 0.16084 1.17440 0.81399 0.75679 0.38830 0.89873 0.77511 0.90914 -0.14565 0.18925 -0.25541 1.17451 0.81404 0.73905 0.77079 0.97468 0.67633 0.92046 0.27738 0.09512 0.14039 1.17453 0.81404 0.74035 0.76163 0.73674 0.88617 0.94521 0.13525 0.16877 0.21264 1.17439 0.81400 0.75301 0.55368 0.92734 0.76364 0.92070 0.10947 0.23636 0.10936 1.17439 0.81405 0.75207 0.56036 0.90924 0.77177 0.93035 0.07551 0.24246 0.21494 1.17438 0.81408 0.75346 0.52316 0.90289 0.77632 0.93695 -0.05091 0.21965 0.15671 1.17438 0.81409 0.75369 0.52040 0.93438 0.77921 0.90209 0.10893 0.22267 -0.01205 1.17452 0.81399 0.75170 0.64933 0.77114 0.83232 0.92564 -0.03854 0.23467 -0.00210 0.51319 0.25288 0.51321 0.26490 0.51262 0.23690 0.51138 0.25605 0.51385 0.25089 0.51211 0.25201 0.51061 0.21000 0.51232 0.22592 0.51033 0.22152 0.51197 0.22316 0.51237 0.23334 0.51482 0.24408 0.51141 0.23176 0.51136 0.23129 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 Cl Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H -0.068142 -0.069226 -0.053722 -0.131617 -0.534111 -0.323487 -0.326475 0.495355 -0.582748 -0.575335 -0.361972 -0.445139 -0.206696 -0.197791 -0.112656 0.233929 0.221885 0.250482 0.232568 0.235257 0.235875 0.279388 0.261762 0.268150 0.264875 0.254297 0.241108 0.256833 0.257350 0.00000 4.88459613e-02 -4.08273988e-01 7.50127362e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1242 -1.0377 1.9066 2.1743 -132.4512 -127.3320 -103.6187 -3.0135 1.3961 4.8072 -11.3173 -6.1980 17.5153 -3.0135 1.3961 4.8072 82.7474 -45.9155 68.9158 57.1063 40.7205 46.8003 28.9809 -11.4328 39.0195 0.1644 -7039.8636 -2358.1100 -724.1032 -292.0345 16.0959 -85.2531 231.4566 -31.6249 199.1258 -1618.3141 -1164.7472 -518.5842 67.8322 -57.2837 -27.8889 0 -1861.574113 4.592E-9 1.187E-5 -8.4141097,-4.6080877,13.0221974,-2.2404386,1.0379545,3.5740146 C01 [X(C11H14Cl3N1)] 0.048846 -0.408274 0.7501274 @ 0.000005832 -0.000000884 -0.000004320 0.000007574 0.000009195 -0.000002273 0.000028453 -0.000006260 -0.000005138 -0.000039814 0.000036538 -0.000015477 0.000027543 -0.000010136 -0.000005953 0.000004397 -0.000030793 0.000007683 0.000029298 0.000005555 0.000008176 -0.000012504 0.000004569 0.000002058 0.000004919 -0.000008074 0.000000835 -0.000004700 0.000006090 0.000003482 -0.000003544 -0.000008588 0.000009523 0.000005287 0.000001543 -0.000002952 0.000016218 -0.000003318 -0.000003645 0.000004564 -0.000000203 0.000006302 -0.000054530 -0.000008298 0.000016919 -0.000007095 0.000003687 0.000003211 -0.000007590 -0.000004221 -0.000000619 -0.000000837 0.000007191 0.000000581 0.000007739 0.000004909 -0.000007348 0.000001625 0.000005507 -0.000002535 -0.000010970 0.000008518 -0.000001504 0.000002482 0.000002430 -0.000005513 0.000004536 -0.000000466 -0.000005594 -0.000005862 -0.000005504 -0.000000957 0.000002771 0.000003413 -0.000002294 0.000001572 -0.000000074 0.000002126 -0.000004754 -0.000001138 -0.000000357 0.000000110 -0.000006706 0.000006088 -0.000002719 -0.000004484 -0.000000504 252.48339999999985 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000019183 EM64L-G09RevD.01 24-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14Cl3N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.48339999999985 0 1 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24770.inp" -scrdir="/scratch/" chk=000019183-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 000019183 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 35 35 35 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 3 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000149 0.000051 0.100705 0.031615 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.283943e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1223.0454009845 202 452 202 69 69 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 29 29 29 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 0 252.48339999999985 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.082828 0.000000 8.138018 10.273316 0.000000 4.146077 4.149191 6.920654 0.000000 5.237094 4.895727 6.169680 1.481731 0.000000 2.807034 5.214171 7.065384 1.480544 2.501427 0.000000 4.858317 2.813393 8.275462 1.479967 2.492789 2.506569 0.000000 5.430699 6.093523 4.644199 2.515579 1.526332 3.124047 3.805052 0.000000 1.893235 5.449316 7.342582 2.463217 3.707102 1.534563 3.212841 4.038491 0.000000 5.736702 1.895039 8.438713 2.460966 3.273360 3.659881 1.535701 4.314475 3.932283 0.000000 5.445057 6.209424 4.107402 3.002376 2.559779 3.587812 4.240154 1.417910 3.976012 4.347881 0.000000 6.162676 7.367980 4.107689 3.722366 2.554722 4.049756 5.006335 1.415892 5.074661 5.655417 2.438534 0.000000 6.187334 7.535351 2.795859 4.373623 3.861876 4.750347 5.644762 2.463046 4.969798 5.686355 1.411481 2.826894 0.000000 6.835931 8.525914 2.794182 4.903315 3.861230 5.114576 6.248680 2.464545 5.896386 6.750030 2.828840 1.414171 2.460807 0.000000 6.830481 8.574667 1.824566 5.140257 4.345228 5.385119 6.490324 2.819633 5.830945 6.738512 2.426923 2.425946 1.409465 1.407067 0.000000 6.162258 4.377677 6.584529 2.095193 1.108025 3.416115 2.537600 2.156810 4.496987 2.926544 2.958409 3.148050 4.243845 4.381513 4.796420 0.000000 5.485601 5.450616 6.625004 2.160117 1.116662 2.772631 2.969015 2.167019 4.217604 4.042406 3.460393 2.629258 4.626957 4.040432 4.831775 1.778683 0.000000 3.002463 6.168217 6.279451 2.114519 2.525066 1.103829 3.408006 2.691952 2.158540 4.517096 3.281841 3.316227 4.249023 4.279236 4.652258 3.602393 2.643039 0.000000 2.913720 5.333309 8.020220 2.164989 3.108843 1.112563 2.685805 3.981236 2.178930 4.075463 4.633070 4.750528 5.804826 5.903175 6.335373 3.955517 3.036888 1.785770 0.000000 4.357763 3.001436 9.000510 2.124437 3.381085 2.525116 1.104562 4.628531 2.950643 2.164487 5.010766 5.791667 6.378357 7.016853 7.242817 3.600706 3.713904 3.584555 2.395167 0.000000 5.669810 2.926067 8.728406 2.161729 2.619799 3.171789 1.111827 4.113737 4.158275 2.178022 4.814662 5.137712 6.219249 6.477497 6.910798 2.450779 2.761487 3.930733 3.107294 1.778443 0.000000 2.440540 5.826143 6.542438 2.785699 3.816904 2.193284 3.737612 3.769283 1.099070 4.151874 3.354799 4.827573 4.171099 5.439370 5.140962 4.568529 4.510596 2.473840 3.101050 3.712569 4.734620 0.000000 2.428146 4.771662 8.226746 2.755335 4.187169 2.208966 2.982942 4.751042 1.100863 3.499332 4.630261 5.914306 5.709158 6.804105 6.694718 4.783581 4.748710 3.099567 2.582132 2.474027 3.998779 1.810891 0.000000 5.342252 2.440765 8.359615 2.782470 3.817530 3.721500 2.197274 4.597652 3.552224 1.099551 4.326715 6.000432 5.564436 6.959494 6.752329 3.659149 4.697348 4.599046 4.265180 2.493238 3.103372 3.626737 2.988818 0.000000 6.434375 2.433015 7.918342 2.749044 3.070765 4.148934 2.206527 3.952678 4.565835 1.100625 3.946802 5.256251 5.228148 6.286254 6.250121 2.428769 3.928659 4.815377 4.697633 3.101951 2.574148 4.597618 4.321809 1.808104 0.000000 5.214157 5.440091 4.972713 2.725485 2.751624 3.453538 3.748105 2.171117 3.558863 3.583678 1.095422 3.428030 2.176958 3.924192 3.424006 2.997285 3.811127 3.471767 4.522672 4.468155 4.487080 2.894730 4.001195 3.387842 3.255310 0.000000 6.493485 7.600093 4.964040 4.020689 2.760588 4.282757 5.177841 2.180282 5.522004 6.020943 3.435832 1.096792 3.923650 2.169892 3.417627 3.336972 2.373101 3.545756 4.752610 5.929488 5.101334 5.470068 6.344748 6.508474 5.669814 4.337357 0.000000 6.538193 7.886294 2.922710 5.052918 4.743820 5.413317 6.236095 3.457470 5.352568 6.072718 2.185719 3.920870 1.094014 3.447934 2.177510 5.049827 5.599771 5.011374 6.508810 6.917481 6.915945 4.411168 6.004463 5.780901 5.622892 2.522109 5.017599 0.000000 7.589016 9.500776 2.922889 5.846269 4.740979 5.966843 7.179095 3.457943 6.810208 7.759928 3.922528 2.187713 3.448831 1.093728 2.176343 5.252540 4.728276 5.052304 6.658949 7.931498 7.320443 6.398492 7.758556 8.015491 7.288593 5.017871 2.508740 4.346053 0.000000 C11H14Cl3N 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 0 252.48339999999985 AuxInfo=1/0/N:11,12,13,14,9,10,6,7,5,8,15,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(12,13)/CRV:1.3,2.3,3.3,4.3,10.3,11.3/rA:29ClClClNCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s5;s1s6;s2s7;s8;s8;s11;s12;s3s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s10;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4530883 0.1753695 0.1400909 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= 8515 NPrTT= 40824 LenC2= 7332 LenP2D= 23170. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 202 RedAO= T EigKep= 7.77D-04 NBF= 202 NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202 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= 189 189 190 190 190 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1861.35914958252 -1861.38777509560 -0.028625513078 -1861.52308505192 -0.135309956318 -1861.52903333195 -0.005948280032 -1861.57242625866 -0.043392926708 -1861.57384964553 -0.001423386870 -1861.57401511388 -0.000165468350 -1861.57403519802 -0.000020084135 -1861.57412937529 -0.000094177270 -1861.57412857870 0.000000796588 -1861.57412981723 -0.000001238528 -1861.57412984359 -0.000000026361 -1861.57412987383 -0.000000030240 -1861.57412987457 -0.000000000747 -1861.57412987461 -0.000000000033 -1861.57412987463 -0.000000000022 -1861.57412987 16 1.855181392913e+03 -6.843611372719e+03 1.903810448947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=214523144. IVT= 143776 IEndB= 143776 NGot= 939524096 MDV= 729183565 LenX= 729183565 LenY= 729142320 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= 20503 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523600 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=214388066. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.02D-14 1.11D-09 XBig12= 3.06D+02 9.79D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.02D-14 1.11D-09 XBig12= 5.93D+01 1.77D+00. 87 vectors produced by pass 2 Test12= 1.02D-14 1.11D-09 XBig12= 4.60D-01 1.33D-01. 87 vectors produced by pass 3 Test12= 1.02D-14 1.11D-09 XBig12= 5.25D-04 3.23D-03. 57 vectors produced by pass 4 Test12= 1.02D-14 1.11D-09 XBig12= 8.45D-08 2.23D-05. 6 vectors produced by pass 5 Test12= 1.02D-14 1.11D-09 XBig12= 8.72D-12 2.82D-07. 2 vectors produced by pass 6 Test12= 1.02D-14 1.11D-09 XBig12= 1.67D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 413 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 209.290 12.887 125.829 -5.275 -0.514 128.568 335.202 29.110 191.164 -11.239 -0.016 247.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1643.400S 2017-04-24T20:12:50.000+02:00 -100.70846 -100.69134 -100.68867 -14.02250 -9.97674 -9.96377 -9.96072 -9.95243 -9.95107 -9.94715 -9.93510 -9.93139 -9.93101 -9.92924 -9.92632 -9.18748 -9.16996 -9.16730 -7.01322 -6.99953 -6.99916 -6.99558 -6.99295 -6.98221 -6.98198 -6.97953 -6.97928 -0.87105 -0.81839 -0.77742 -0.77518 -0.76641 -0.70819 -0.70021 -0.69063 -0.65726 -0.61006 -0.57674 -0.57514 -0.55232 -0.53339 -0.48058 -0.46484 -0.45595 -0.44032 -0.42888 -0.42503 -0.41451 -0.40277 -0.39750 -0.38425 -0.37725 -0.36864 -0.36138 -0.35514 -0.35211 -0.33727 -0.33239 -0.32795 -0.32379 -0.29368 -0.27433 -0.26013 -0.25725 -0.25633 -0.25437 -0.24959 -0.22856 -0.19442 -0.06250 -0.05894 -0.03571 -0.02680 -0.02049 0.06038 0.06286 0.07026 0.07736 0.08441 0.09861 0.10814 0.11285 0.11639 0.11809 0.12925 0.13665 0.14266 0.14825 0.15246 0.15621 0.16284 0.18143 0.18783 0.19320 0.20108 0.20589 0.22906 0.23779 0.24775 0.25643 0.26998 0.28250 0.28538 0.29026 0.29954 0.30939 0.32112 0.32532 0.33142 0.34041 0.34204 0.35146 0.36499 0.36776 0.38374 0.38824 0.39584 0.40018 0.40316 0.40957 0.42337 0.43439 0.43697 0.44695 0.46265 0.50411 0.50675 0.51842 0.53886 0.55554 0.60178 0.60879 0.61847 0.62478 0.64767 0.67824 0.68074 0.68687 0.70314 0.70877 0.70939 0.72386 0.74766 0.76764 0.78246 0.78904 0.82842 0.85697 0.87344 0.88516 0.89143 0.91746 0.92765 0.94566 0.95577 0.97846 0.98983 1.01661 1.02797 1.04775 1.06127 1.07666 1.08731 1.10043 1.11769 1.14848 1.15968 1.18671 1.21129 1.24374 1.34694 1.37072 1.38302 1.45738 1.48812 5.86956 5.89993 5.90140 5.90240 5.90416 5.90495 5.90667 5.92035 5.92382 8.64644 8.67435 8.79681 22.28209 22.45905 22.48643 22.49867 22.55258 22.57149 22.60407 22.61163 22.64289 22.68641 22.76102 31.50169 217.51813 217.55085 217.69778 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 Cl Cl Cl N C C C C C C C C C C C H H H H H H H H H H H H H H -0.068158 -0.069235 -0.053684 -0.131672 -0.534038 -0.323423 -0.326597 0.495155 -0.582811 -0.575258 -0.361847 -0.445109 -0.206705 -0.197777 -0.112691 0.233926 0.221897 0.250491 0.232576 0.235285 0.235895 0.279404 0.261774 0.268131 0.264856 0.254267 0.241130 0.256855 0.257366 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 Cl Cl Cl N C C C C C C C C C C C -0.068158 -0.069235 -0.053684 -0.131672 -0.078215 0.159644 0.144583 0.495155 -0.041633 -0.042271 -0.107580 -0.203980 0.050150 0.059589 -0.112691 0.00000 2.50805704e-02 -5.68801653e-01 6.38383075e-01 2.09290375e+02 1.28866702e+01 1.25829231e+02 -5.27534918e+00 -5.14050889e-01 1.28568010e+02 -6.3994 -0.9305 -0.0035 -0.0029 -0.0026 1.9135 20.1389 26.1130 30.7744 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 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 20.0918 25.9518 30.5651 35.1376 72.8500 81.6562 89.4764 135.2909 150.5324 193.5435 210.6733 251.4300 265.4326 294.1059 346.5318 359.2061 389.9121 410.9730 436.7429 473.1088 518.2372 624.8920 650.4665 668.5826 672.4368 709.7032 773.1939 778.5289 796.1706 827.6431 835.8135 845.2706 945.0670 971.5614 980.0192 997.0735 1002.1172 1003.3473 1061.1331 1064.2576 1071.2762 1088.3771 1105.6875 1117.2395 1178.3322 1179.2950 1209.6821 1231.7956 1244.3679 1252.7137 1264.4756 1282.6549 1298.2660 1304.8583 1356.0558 1361.1339 1369.8618 1385.6183 1401.1718 1450.2452 1452.0920 1468.2304 1473.9830 1478.5672 1481.6134 1588.3647 1601.2716 2885.6656 2937.9088 2946.6845 3002.2197 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