Gaussian 09 GINC-KIMIK2026 CBGUSER 000251202 EM64L-G09RevD.01 7-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 349.9379999999999 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9872.inp" -scrdir="/scratch/" chk=000251202.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251202 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 18 18 18 19 19 19 20 20 20 11 12 13 14 15 17 16 18 15 16 10 11 15 12 16 13 14 14 19 21 22 20 23 24 25 26 27 28 29 30 1.7025 1.7047 1.6997 1.6999 1.3683 1.4696 1.366 1.4685 1.2038 1.2057 1.4014 1.4036 1.5009 1.4029 1.501 1.4031 1.4034 1.4014 1.5121 1.1048 1.1057 1.5127 1.1061 1.1038 1.0968 1.098 1.1014 1.0966 1.1009 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 19 19 21 6 6 6 20 20 23 17 17 17 25 25 26 18 18 18 28 28 29 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 19 21 22 21 22 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 117.713 117.8507 119.7367 122.7994 117.4532 119.6476 121.2435 119.0955 119.6172 119.7846 120.5982 119.965 119.4019 120.6321 120.1606 120.1722 119.6671 120.1391 120.1431 119.7177 124.0864 108.783 127.1108 124.0122 108.3716 127.6122 109.9189 108.2309 100.2327 113.0223 113.5284 111.0439 109.5591 100.2293 108.5188 113.5217 113.0583 111.0898 111.4557 111.712 111.2957 107.7078 107.332 107.1028 111.5631 111.416 111.4148 107.4277 107.7704 107.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 15 15 15 18 18 16 16 16 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 11 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 7 9 19 21 22 8 10 20 23 24 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 1.8076 -179.7113 -75.6956 48.1748 164.5105 2.5074 -176.8126 76.2092 -164.1547 -47.6638 -0.1856 -178.8373 178.5918 -0.0599 179.8621 -0.0281 1.0202 -178.87 56.0137 -125.5638 -125.1827 53.2399 -179.4394 0.1959 -0.7587 178.8767 -123.4403 57.2713 57.9007 -121.3877 0.2337 -179.6567 -179.8763 0.2333 -0.39 179.6467 179.9727 0.0093 -0.0764 179.8869 179.8139 -0.2227 -171.2647 -50.7165 68.9504 67.7022 -171.7496 -52.0827 -59.9273 60.6209 -179.7122 168.2324 -71.7066 47.7353 57.121 177.1821 -63.376 -70.5984 49.4627 168.9045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 180 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 30 30 30 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= 12246 NPrTT= 59786 LenC2= 10177 LenP2D= 30973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.53D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00334 0.00604 0.00704 0.00775 0.00796 0.01124 0.01667 0.01701 0.02009 0.02044 0.02055 0.02056 0.02058 0.02075 0.02111 0.02232 0.03065 0.05080 0.05103 0.05494 0.05592 0.05652 0.05667 0.05735 0.05803 0.05889 0.06045 0.11612 0.11695 0.13738 0.13747 0.15773 0.15905 0.15987 0.16000 0.16001 0.16028 0.20532 0.21821 0.22396 0.24470 0.24950 0.24967 0.24989 0.24997 0.24999 0.24999 0.25000 0.25056 0.25115 0.25266 0.26217 0.28081 0.28339 0.31032 0.31183 0.31900 0.32315 0.33018 0.33077 0.33165 0.33252 0.33509 0.33577 0.33802 0.33905 0.34049 0.34136 0.35028 0.35511 0.35677 0.35906 0.35944 0.36473 0.42296 0.43441 0.45104 0.45874 0.48450 0.49149 0.51391 0.51729 0.94691 1.02454 RFO step: Lambda=-7.62746381D-07. 1 2 3 0.00124124 0.00000112 0.00000000 0.00000087 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.40765 3.41357 3.39362 3.39427 2.62413 2.83755 2.60701 2.83635 2.35706 2.36615 2.68704 2.67039 2.85643 2.66950 2.85782 2.67228 2.67202 2.67399 2.89156 2.08584 2.08140 2.89214 2.08071 2.08662 2.08969 2.08520 2.08311 2.08957 2.08335 2.08438 2.02660 2.03494 2.08680 2.09429 2.10183 2.08510 2.07228 2.12391 2.09320 2.08164 2.10776 2.09822 2.07530 2.10881 2.10152 2.09331 2.08835 2.10159 2.09301 2.08858 2.17920 1.92059 2.18339 2.18175 1.93756 2.16356 1.93047 1.88775 1.80140 1.95153 1.95995 1.92591 1.93191 1.79876 1.88986 1.96083 1.94848 1.92735 1.91053 1.93643 1.93636 1.88845 1.88785 1.90294 1.90852 1.93824 1.93500 1.88882 1.89016 1.90190 0.04626 -3.09285 -1.48164 0.66098 2.70177 0.05090 -3.11676 1.47667 -2.70651 -0.66446 -0.04624 -3.12306 3.07094 -0.00588 -3.08309 0.02181 0.08302 -3.09527 0.99062 -2.14849 -2.17560 0.96848 -3.06069 0.03622 0.01415 3.11106 -2.12563 0.99022 1.08224 -2.08510 -0.02548 3.11845 -3.13062 0.01331 -0.04272 3.09633 -3.14022 -0.00116 -0.02386 3.12026 3.11541 -0.02366 -3.05056 -0.96764 1.15048 1.12759 -3.07267 -0.95455 -1.04839 1.03453 -3.13053 3.04555 -1.15441 0.96268 1.04521 3.12844 -1.03765 -1.13100 0.95223 3.06932 -0.00003 -0.00004 -0.00009 -0.00010 0.00003 0.00003 0.00011 -0.00001 0.00020 0.00009 -0.00006 0.00023 0.00010 -0.00006 0.00007 0.00008 0.00015 0.00012 -0.00002 0.00000 0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00002 0.00003 0.00000 0.00003 0.00001 0.00006 -0.00005 0.00001 -0.00010 0.00009 0.00010 0.00005 -0.00015 0.00021 -0.00012 -0.00009 -0.00007 0.00011 -0.00004 0.00000 -0.00003 0.00002 0.00008 -0.00007 -0.00001 -0.00001 -0.00003 0.00004 0.00006 -0.00013 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00007 -0.00004 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00006 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00006 -0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00014 -0.00021 0.00026 0.00030 0.00028 0.00004 0.00005 -0.00034 -0.00034 -0.00037 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 0.00000 -0.00016 -0.00023 -0.00015 -0.00022 -0.00005 0.00004 -0.00004 0.00005 -0.00017 -0.00016 -0.00018 -0.00017 0.00004 0.00003 0.00001 0.00001 0.00002 0.00006 -0.00007 -0.00003 0.00004 0.00000 0.00004 0.00000 0.00017 0.00014 0.00015 0.00013 0.00011 0.00011 0.00016 0.00014 0.00015 -0.00031 -0.00028 -0.00029 -0.00032 -0.00029 -0.00029 -0.00028 -0.00025 -0.00026 -0.00006 -0.00008 -0.00028 -0.00030 0.00003 0.00009 0.00025 0.00000 0.00025 0.00014 -0.00012 0.00049 0.00039 -0.00009 0.00035 0.00021 0.00032 0.00035 -0.00002 0.00001 0.00002 0.00012 -0.00005 0.00005 -0.00004 0.00006 0.00011 0.00001 0.00011 0.00003 0.00022 -0.00021 0.00007 -0.00037 0.00031 0.00030 0.00018 -0.00047 0.00076 -0.00051 -0.00029 -0.00012 0.00035 -0.00019 -0.00004 -0.00010 0.00014 0.00024 -0.00023 -0.00001 -0.00003 -0.00010 0.00013 0.00017 -0.00047 0.00027 0.00005 -0.00004 0.00006 0.00004 0.00000 -0.00011 0.00029 -0.00020 0.00001 0.00000 -0.00006 -0.00003 0.00016 0.00006 -0.00007 0.00018 -0.00017 -0.00015 0.00041 -0.00031 0.00015 -0.00031 0.00018 -0.00012 0.00037 0.00042 0.00065 0.00071 0.00059 0.00081 -0.00008 -0.00026 -0.00023 -0.00036 0.00042 0.00038 0.00058 0.00054 0.00086 -0.00062 0.00071 -0.00077 0.00006 0.00012 0.00022 0.00027 -0.00098 0.00007 -0.00092 0.00013 0.00089 0.00001 0.00082 -0.00006 -0.00007 -0.00112 0.00138 0.00032 0.00011 0.00066 -0.00091 -0.00036 -0.00033 -0.00088 0.00072 0.00017 -0.00180 -0.00145 -0.00165 -0.00182 -0.00146 -0.00166 -0.00170 -0.00135 -0.00155 0.00295 0.00264 0.00238 0.00302 0.00271 0.00245 0.00311 0.00280 0.00254 -0.00007 -0.00010 -0.00027 -0.00029 0.00005 0.00008 0.00029 -0.00001 0.00025 0.00014 -0.00014 0.00050 0.00040 -0.00009 0.00037 0.00022 0.00034 0.00036 -0.00002 0.00002 0.00002 0.00013 -0.00005 0.00005 -0.00004 0.00006 0.00010 0.00001 0.00010 0.00003 0.00022 -0.00023 0.00009 -0.00038 0.00030 0.00031 0.00015 -0.00046 0.00078 -0.00051 -0.00032 -0.00010 0.00035 -0.00021 -0.00004 -0.00010 0.00015 0.00024 -0.00023 0.00000 -0.00003 -0.00013 0.00016 0.00016 -0.00046 0.00028 0.00011 -0.00004 0.00004 0.00004 -0.00003 -0.00012 0.00035 -0.00022 0.00000 -0.00002 -0.00006 -0.00005 0.00014 0.00005 -0.00005 0.00017 -0.00016 -0.00015 0.00042 -0.00030 0.00013 -0.00030 0.00017 -0.00012 0.00023 0.00021 0.00091 0.00101 0.00087 0.00086 -0.00003 -0.00059 -0.00057 -0.00074 0.00038 0.00034 0.00055 0.00051 0.00084 -0.00062 0.00068 -0.00078 -0.00010 -0.00012 0.00007 0.00005 -0.00103 0.00011 -0.00096 0.00018 0.00072 -0.00016 0.00065 -0.00023 -0.00003 -0.00109 0.00139 0.00033 0.00013 0.00072 -0.00098 -0.00039 -0.00029 -0.00089 0.00076 0.00017 -0.00164 -0.00131 -0.00150 -0.00169 -0.00135 -0.00155 -0.00154 -0.00121 -0.00140 0.00264 0.00236 0.00209 0.00270 0.00242 0.00215 0.00283 0.00255 0.00229 3.40758 3.41347 3.39336 3.39398 2.62418 2.83763 2.60730 2.83634 2.35731 2.36629 2.68690 2.67089 2.85683 2.66941 2.85819 2.67250 2.67236 2.67435 2.89155 2.08586 2.08142 2.89227 2.08066 2.08667 2.08965 2.08526 2.08322 2.08958 2.08346 2.08441 2.02682 2.03472 2.08689 2.09391 2.10213 2.08542 2.07243 2.12346 2.09399 2.08114 2.10744 2.09812 2.07566 2.10860 2.10147 2.09321 2.08850 2.10183 2.09277 2.08858 2.17917 1.92046 2.18355 2.18191 1.93710 2.16384 1.93058 1.88771 1.80143 1.95158 1.95993 1.92579 1.93226 1.79854 1.88985 1.96081 1.94842 1.92730 1.91068 1.93648 1.93631 1.88862 1.88769 1.90280 1.90894 1.93795 1.93512 1.88853 1.89032 1.90178 0.04649 -3.09264 -1.48073 0.66198 2.70264 0.05176 -3.11679 1.47608 -2.70708 -0.66520 -0.04586 -3.12272 3.07149 -0.00537 -3.08225 0.02119 0.08370 -3.09605 0.99052 -2.14861 -2.17553 0.96853 -3.06172 0.03633 0.01319 3.11124 -2.12490 0.99006 1.08289 -2.08533 -0.02551 3.11736 -3.12923 0.01364 -0.04260 3.09706 -3.14120 -0.00154 -0.02415 3.11937 3.11617 -0.02349 -3.05220 -0.96894 1.14898 1.12591 -3.07402 -0.95609 -1.04993 1.03332 -3.13193 3.04819 -1.15205 0.96477 1.04791 3.13086 -1.03550 -1.12816 0.95478 3.07160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000227 0.000054 0.004418 0.001241 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.721583e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 6 6 7 8 9 9 9 10 10 11 12 13 17 17 17 18 18 18 19 19 19 20 20 20 11 12 13 14 15 17 16 18 15 16 10 11 15 12 16 13 14 14 19 21 22 20 23 24 25 26 27 28 29 30 1.8033 1.8064 1.7958 1.7962 1.3886 1.5016 1.3796 1.5009 1.2473 1.2521 1.4219 1.4131 1.5116 1.4126 1.5123 1.4141 1.414 1.415 1.5301 1.1038 1.1014 1.5305 1.1011 1.1042 1.1058 1.1034 1.1023 1.1058 1.1025 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 16 10 10 11 9 9 12 1 1 9 2 2 10 3 3 11 4 4 12 5 5 7 6 6 8 5 5 5 19 19 21 6 6 6 20 20 23 17 17 17 25 25 26 18 18 18 28 28 29 5 6 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 17 18 11 15 15 12 16 16 9 13 13 10 14 14 11 14 14 12 13 13 7 9 9 8 10 10 19 21 22 21 22 22 20 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.1156 116.5936 119.5648 119.9941 120.4262 119.4677 118.7331 121.6914 119.9317 119.2694 120.766 120.2193 118.9062 120.826 120.408 119.9381 119.6538 120.4125 119.9206 119.6668 124.8588 110.0418 125.0992 125.005 111.0143 123.9628 110.6079 108.1602 103.2124 111.8146 112.297 110.3466 110.6905 103.0614 108.2808 112.3472 111.6399 110.4293 109.4656 110.9493 110.9455 108.2001 108.1657 109.0307 109.3501 111.0531 110.8671 108.2216 108.298 108.9707 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 17 17 15 15 15 18 18 16 16 16 11 11 15 15 10 10 15 15 10 10 11 11 9 9 16 16 9 9 12 12 1 1 9 9 2 2 10 10 3 3 11 11 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 5 5 5 5 5 6 6 6 6 6 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 15 15 17 17 17 16 16 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 7 9 19 21 22 8 10 20 23 24 12 16 12 16 1 13 1 13 5 7 5 7 2 14 2 14 6 8 6 8 3 14 3 14 4 13 4 13 4 12 4 12 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 2.6507 -177.2074 -84.8918 37.8712 154.8001 2.9165 -178.5774 84.607 -155.0718 -38.0708 -2.6495 -178.9383 175.9519 -0.3369 -176.6483 1.2494 4.7565 -177.3458 56.7583 -123.0995 -124.6526 55.4897 -175.3648 2.0752 0.8105 178.2506 -121.7894 56.7353 62.008 -119.4673 -1.46 178.6738 -179.3715 0.7624 -2.4479 177.4069 -179.9211 -0.0663 -1.367 178.7775 178.4998 -1.3557 -174.7844 -55.4416 65.9177 64.6064 -176.0508 -54.6915 -60.0685 59.2743 -179.3664 174.4973 -66.1427 55.1577 59.8864 179.2464 -59.4532 -64.8015 54.5586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.9379999999999 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.198767 0.000000 3.102839 5.371671 0.000000 5.375152 3.093888 3.109284 0.000000 3.941345 5.461833 6.056034 6.618725 0.000000 6.062895 2.859772 6.574724 5.372220 3.536302 0.000000 2.973368 6.193019 5.581487 6.775495 2.273189 5.055002 0.000000 5.705087 3.875140 6.814555 6.130893 3.179775 2.272091 3.844867 0.000000 2.688986 3.993753 4.000053 4.511147 2.333947 3.448938 2.425276 3.145481 0.000000 3.989710 2.695047 4.512622 3.999885 2.941587 2.326232 3.541587 2.432232 1.401409 0.000000 1.702531 4.496260 2.693364 3.991459 3.433554 4.608356 3.050132 4.482167 1.403595 2.425976 0.000000 4.494114 1.704710 3.992129 2.693506 4.263801 2.885460 4.749923 3.486478 2.424300 1.402923 2.791591 0.000000 2.690861 3.989503 1.699686 2.691868 4.622533 4.919290 4.403596 5.137670 2.437997 2.812947 1.403141 2.425555 0.000000 3.990344 2.687860 2.692046 1.699922 4.957611 4.209563 5.103016 4.733457 2.811239 2.438053 2.424705 1.403404 1.401383 0.000000 2.940783 5.242173 5.168970 6.010443 1.368264 3.977422 1.203769 3.176586 1.500897 2.548613 2.482983 3.822656 3.787338 4.310661 0.000000 5.215912 2.988878 6.013178 5.191699 2.929088 1.366013 3.944674 1.205732 2.529605 1.500970 3.812049 2.503799 4.313512 3.802069 2.993039 0.000000 4.882229 6.821813 7.350829 8.085024 1.469571 4.609827 2.743458 4.002385 3.719538 4.351035 4.732498 5.705825 6.006006 6.416743 2.429396 4.073236 0.000000 7.407005 3.868042 8.039766 6.676842 4.393954 1.468487 6.021055 2.743287 4.778675 3.712743 6.019132 4.266938 6.379498 5.626096 5.038208 2.428313 5.127471 0.000000 4.686862 7.870922 7.438786 8.680151 2.441388 5.860664 3.116810 5.392150 4.376233 5.305944 5.026511 6.573335 6.353620 7.027143 3.083398 5.342724 1.512143 6.500859 0.000000 8.263586 3.749567 8.583648 6.813920 5.589027 2.435576 6.877823 3.154450 5.577965 4.339484 6.762639 4.611467 6.944150 5.994707 5.989761 3.081860 6.362873 1.512693 7.788893 0.000000 5.237447 7.073678 7.771315 8.465477 2.096655 4.925096 2.584459 3.798622 4.019410 4.608057 5.097053 6.008058 6.395468 6.780708 2.623533 4.184870 1.104760 5.327850 2.194024 6.390311 0.000000 5.745768 6.872989 7.983727 8.415515 1.989870 4.359168 3.759821 4.106286 4.302904 4.656961 5.406936 5.963885 6.569556 6.807615 3.239177 4.129084 1.105720 4.632734 2.200939 5.967106 1.822194 0.000000 7.843909 4.242882 8.352618 6.921099 4.833739 1.989154 6.696038 3.752699 5.324849 4.298516 6.471624 4.714086 6.757449 5.983463 5.632395 3.236834 5.541279 1.106069 6.803251 2.201618 5.914943 4.906474 0.000000 7.434794 4.742113 8.475298 7.438324 4.025647 2.098704 5.664467 2.560144 4.871478 4.035295 6.212749 4.875352 6.792009 6.220018 4.794971 2.624790 4.478173 1.103824 5.915129 2.194228 4.570981 3.913373 1.822211 0.000000 5.702014 8.852135 8.512233 9.767246 3.400967 6.678966 4.013561 6.155732 5.443883 6.321018 6.117013 7.615041 7.449588 8.113497 4.103488 6.216792 2.168626 7.151011 1.096824 8.452860 2.605602 2.564666 7.421254 6.452717 0.000000 4.554686 7.787917 7.116864 8.404470 2.648838 5.861913 3.668594 5.796850 4.408806 5.330983 4.899931 6.474504 6.127644 6.822623 3.385244 5.520957 2.172686 6.592770 1.097980 7.961463 3.106708 2.573330 6.741134 6.137186 1.772338 0.000000 4.062006 8.034156 7.018965 8.562676 2.786608 6.322874 2.587486 5.618015 4.243868 5.370557 4.693086 6.603686 6.070025 6.905196 2.914807 5.609459 2.170103 7.099879 1.101386 8.290748 2.509938 3.114591 7.501652 6.562535 1.770829 1.769149 0.000000 9.307385 4.737624 9.662910 7.818074 6.429139 3.393093 7.802665 4.069307 6.622513 5.414680 7.831745 5.690021 8.027732 7.064376 6.938522 4.112609 7.053590 2.170249 8.499299 1.096568 7.055389 6.539024 2.549850 2.626159 9.072129 8.687316 9.075971 0.000000 8.086192 3.888158 8.525995 6.886082 5.535812 2.804467 6.500104 2.657586 5.417890 4.239334 6.628432 4.610330 6.876225 5.990799 5.754433 2.941574 6.273116 2.171701 7.736246 1.100876 6.123761 6.019040 3.115493 2.497441 8.401010 8.040255 8.131727 1.771298 0.000000 8.296008 3.045554 8.212929 6.127507 6.050530 2.616002 7.272872 3.679263 5.662093 4.310415 6.693910 4.237406 6.651091 5.545769 6.330162 3.343481 7.002953 2.170046 8.363147 1.098722 7.107280 6.671529 2.586968 3.101814 9.112106 8.443111 8.811826 1.773438 1.768382 0.000000 0.2599497 0.2332106 0.1299742 -18.81146 -18.77740 -18.77514 -10.04672 -10.04489 -10.00112 -10.00055 -9.99776 -9.99698 -9.96480 -9.96388 -9.96378 -9.96297 -9.89581 -9.89498 -9.21947 -9.21893 -9.21380 -9.21233 -7.04523 -7.04470 -7.03955 -7.03807 -7.03136 -7.03083 -7.03007 -7.02953 -7.02564 -7.02441 -7.02421 -7.02290 -1.04579 -1.04242 -0.96382 -0.96290 -0.90317 -0.86607 -0.84461 -0.81685 -0.79239 -0.73090 -0.72360 -0.69940 -0.68600 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-0.01900 -0.01781 0.21526 1.17427 0.81387 0.73938 0.62113 0.86567 0.89806 0.86328 -0.02148 -0.01309 0.21104 1.17445 0.81373 0.79634 0.25456 0.84956 0.83720 0.82038 0.09169 0.13732 0.10601 1.17446 0.81376 0.79733 0.25154 0.88320 0.79101 0.82862 0.11517 0.14265 0.06520 1.17443 0.81420 0.75430 0.59177 0.74511 0.86173 0.97877 0.09264 0.06399 0.17044 1.17443 0.81418 0.75398 0.59237 0.75367 0.85836 0.97388 0.08918 0.07024 0.17421 1.17418 0.81439 0.72720 0.67407 0.93625 0.86685 0.93527 0.22674 0.11431 0.21681 1.17418 0.81438 0.72734 0.67256 0.93365 0.87615 0.92811 0.22074 0.12939 0.20826 0.51088 0.25346 0.51478 0.26582 0.51422 0.26280 0.51213 0.25966 0.51014 0.26298 0.51003 0.25870 0.50799 0.22981 0.51052 0.26279 0.50877 0.23420 0.50936 0.25665 -2.7482 0.9403 -2.4418 3.7946 -128.1379 -133.8409 -149.0081 0.3527 5.6384 2.2520 8.8578 3.1547 -12.0125 0.3527 5.6384 2.2520 -165.4762 22.6501 143.7050 -79.9451 -3.8113 35.1247 -29.4984 8.9204 31.1075 6.1058 -4724.4056 -4276.9532 -661.3236 73.2285 355.8527 22.5277 252.1977 338.6818 250.7441 -1403.2981 -940.8234 -878.5416 46.6979 141.9814 9.4489 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.9379999999999 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422670 0.000000 3.205054 5.552367 0.000000 5.555719 3.197259 3.207391 0.000000 4.075768 5.583381 6.230005 6.785258 0.000000 6.184543 3.122488 6.787643 5.639198 3.418516 0.000000 3.167855 6.262235 5.756849 6.905287 2.337512 4.984591 0.000000 5.738580 4.016855 6.904640 6.264927 3.062199 2.335128 3.627072 0.000000 2.791332 4.116958 4.112396 4.633152 2.377346 3.484824 2.451267 3.097690 0.000000 4.113110 2.797720 4.633897 4.112672 2.955979 2.384650 3.545657 2.443461 1.421921 0.000000 1.803252 4.619579 2.792035 4.101502 3.507265 4.676799 3.128349 4.445435 1.413110 2.449812 0.000000 4.617371 1.806385 4.101353 2.792291 4.303454 3.034455 4.760985 3.532279 2.448193 1.412636 2.814657 0.000000 2.782965 4.101481 1.795827 2.786396 4.700592 5.037127 4.474800 5.135837 2.457839 2.838268 1.414110 2.445849 0.000000 4.102348 2.780576 2.786327 1.796173 5.024894 4.363164 5.144875 4.763069 2.837139 2.458038 2.445807 1.413971 1.415014 0.000000 3.091546 5.330438 5.324828 6.143151 1.388629 3.898452 1.247300 3.012184 1.511558 2.540787 2.538729 3.832719 3.841976 4.347666 0.000000 5.310590 3.128380 6.145735 5.342364 2.847148 1.379573 3.857575 1.252113 2.525148 1.512292 3.824807 2.554833 4.349995 3.853350 2.904629 0.000000 5.047854 6.934337 7.567120 8.275876 1.501568 4.460051 2.782054 3.816783 3.775120 4.371226 4.836137 5.754637 6.116477 6.506125 2.453298 3.970469 0.000000 7.506066 4.184183 8.280706 7.008857 4.211933 1.500930 5.865157 2.788417 4.803323 3.782888 6.085173 4.451142 6.519030 5.820301 4.904676 2.451509 4.847933 0.000000 4.953713 8.064151 7.777832 8.980728 2.492679 5.734789 3.312864 5.260007 4.517305 5.398309 5.242899 6.706132 6.580613 7.220909 3.212135 5.289671 1.530149 6.224970 0.000000 8.493638 4.038489 8.907286 7.170071 5.521418 2.493653 6.857477 3.359520 5.710287 4.492060 6.931117 4.844982 7.165100 6.244925 5.985949 3.211122 6.189975 1.530454 7.628175 0.000000 5.297465 7.149310 7.877562 8.573709 2.122777 4.820425 2.487446 3.620116 4.008320 4.598459 5.104406 6.008885 6.410453 6.792997 2.574126 4.102395 1.103781 5.114654 2.194295 6.293073 0.000000 5.964481 7.006094 8.267788 8.662263 2.055208 4.202839 3.780297 3.900471 4.396803 4.701127 5.561393 6.049019 6.737351 6.948603 3.273389 4.021024 1.101431 4.302889 2.198494 5.703284 1.810222 0.000000 7.942136 4.727094 8.686462 7.419839 4.575374 2.052340 6.506930 3.773609 5.365256 4.412661 6.577264 5.007240 6.982828 6.299313 5.465409 3.267464 5.150406 1.101064 6.389637 2.199106 5.599783 4.460032 0.000000 7.454669 4.956260 8.624125 7.670152 3.833947 2.124086 5.407371 2.475708 4.824611 4.036161 6.198542 4.967617 6.841221 6.317781 4.593788 2.580734 4.176633 1.104191 5.620261 2.192696 4.314050 3.578792 1.811166 0.000000 5.965853 9.015458 8.861733 10.063447 3.445595 6.522915 4.135236 5.957459 5.561217 6.387196 6.322295 7.727316 7.672617 8.297147 4.190836 6.124077 2.166082 6.815699 1.105815 8.208928 2.559580 2.536064 6.944015 6.096291 0.000000 4.993285 8.055085 7.634234 8.841397 2.722549 5.733055 3.977237 5.696700 4.657978 5.494736 5.269898 6.700348 6.511439 7.147296 3.605242 5.492770 2.183187 6.291297 1.103441 7.765931 3.109744 2.552440 6.289424 5.831505 1.789591 0.000000 4.256471 8.216153 7.283331 8.812349 2.805394 6.217149 2.827862 5.521369 4.348620 5.449102 4.854209 6.710445 6.239401 7.053485 3.035495 5.575499 2.182304 6.873413 1.102337 8.210264 2.517896 3.111586 7.142376 6.302599 1.788308 1.796101 0.000000 9.475707 5.102668 9.999838 8.252401 6.258314 3.444905 7.660916 4.178592 6.702890 5.542857 7.965092 5.947835 8.251287 7.347737 6.837702 4.191845 6.730521 2.164819 8.171530 1.105755 6.804635 6.112576 2.533945 2.557077 8.636545 8.324628 8.838691 0.000000 8.298354 3.903771 8.721929 7.017966 5.545255 2.810232 6.519574 2.897858 5.516780 4.315946 6.734497 4.679117 6.977874 6.072580 5.786483 3.041560 6.219206 2.184023 7.709228 1.102463 6.146584 5.878208 3.112988 2.516631 8.300082 7.979180 8.181916 1.788993 0.000000 8.690390 3.526229 8.719612 6.669735 6.059432 2.720412 7.420806 4.024546 5.945764 4.612928 7.029942 4.651541 7.053785 5.984112 6.463933 3.595692 6.901922 2.182090 8.278677 1.103005 7.096681 6.454712 2.552913 3.107612 8.940183 8.313330 8.828799 1.790295 1.795178 0.000000 0.2588270 0.2147552 0.1239341 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= 241 241 241 241 241 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 12246 NPrTT= 59786 LenC2= 10121 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2602.68381182340 -2602.42700093528 0.256810888119 -2602.79995693235 -0.372955997069 -2602.93673888241 -0.136781950065 -2603.06007293826 -0.123334055847 -2603.07469423675 -0.014621298485 -2603.07697494801 -0.002280711266 -2603.07745816987 -0.000483221859 -2603.07748258043 -0.000024410559 -2603.07748343565 -0.000000855224 -2603.07756705697 -0.000083621310 -2603.07756672945 0.000000327516 -2603.07756705376 -0.000000324309 -2603.07756781329 -0.000000759536 -2603.07756787140 -0.000000058102 -2603.07756787305 -0.000000001657 -2603.07756787342 -0.000000000364 -2603.07756787347 -0.000000000053 -2603.07756787354 -0.000000000075 -2603.07756787353 0.000000000016 -2603.07756787 20 2.596066815973e+03 -1.060627665583e+04 3.182330363615e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.08123694e+00 3.69925430e-01 -9.60669251e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 17 17 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.009813070 -0.051582635 0.004118527 0.000987945 0.052121442 -0.004768396 0.045797146 -0.021000520 -0.008682477 0.039693152 0.028432288 -0.014945435 -0.000310571 0.013856862 -0.014537431 0.004059763 -0.006070585 -0.014824800 0.003445054 -0.039744704 0.057451761 -0.033126392 -0.006354254 0.061986718 0.001929052 -0.004209429 0.005330079 -0.003041608 -0.000127628 0.000645990 -0.006382863 0.034331359 -0.001686430 0.000491063 -0.033840937 0.004221847 -0.030420214 0.011529914 0.005969115 -0.027240056 -0.016673692 0.009499737 -0.001101259 0.039347644 -0.040781645 0.029028601 -0.002773963 -0.046860175 -0.008898422 0.007193002 -0.002032204 -0.003899346 -0.001681981 -0.010958246 0.003197783 -0.012066429 0.000674397 0.000531877 0.009141742 0.008732219 -0.002028415 -0.001726402 -0.000377810 -0.003933058 -0.005724257 0.004037226 -0.005974743 0.003135886 0.004224735 -0.002221981 0.001813646 0.000026956 -0.005680478 -0.001281870 0.000578797 -0.000273023 0.002058627 -0.004694233 -0.000027007 0.000555151 0.001888655 -0.005254672 0.002323242 -0.001740390 -0.000821491 -0.001538878 0.001385080 0.001661094 0.000557360 -0.003882167 0.061986718 0.019162746 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2603.10982536315 -2603.10996924858 -0.000143885435 -2603.10996348449 0.000005764095 -2603.10997157295 -0.000008088466 -2603.11019256393 -0.000220990982 -2603.11019171661 0.000000847324 -2603.11019288752 -0.000001170915 -2603.11019324703 -0.000000359504 -2603.11019333474 -0.000000087717 -2603.11019333772 -0.000000002975 -2603.11019333802 -0.000000000305 -2603.11019333807 -0.000000000046 -2603.11019333807 -0.000000000002 -2603.11019333816 -0.000000000084 -2603.11019334 14 2.594478282957e+03 -1.049993034522e+04 3.130136295784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428539. IVT= 212146 IEndB= 212146 NGot= 939524096 MDV= 431192570 LenX= 431192570 LenY= 431128625 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737948 -100.737329 -100.734283 -100.731841 -18.823809 -18.822210 -18.781396 -18.779395 -10.055863 -10.052823 -10.016330 -10.015793 -10.013367 -10.012547 -9.978327 -9.977515 -9.970520 -9.967601 -9.903730 -9.901538 -9.216786 -9.216159 -9.213187 -9.210705 -7.043346 -7.042729 -7.039635 -7.037203 -7.028723 -7.028095 -7.027652 -7.027021 -7.025067 -7.024253 -7.022623 -7.021657 -1.030060 -1.024369 -0.951508 -0.949250 -0.882341 -0.837669 -0.822255 -0.793701 -0.784426 -0.732711 -0.721603 -0.702973 -0.693859 -0.636149 -0.617265 -0.589152 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6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 0.74385 1.22398 0.97521 1.00913 1.09924 0.92040 1.80383 1.78066 1.80251 0.22672 0.22903 0.22730 0.94297 0.64253 0.92061 0.92009 0.53609 0.94424 0.74385 1.22399 0.97514 1.00927 1.09805 0.92019 1.80398 1.78064 1.80245 0.22667 0.22902 0.22741 0.94514 0.64244 0.91860 0.92410 0.53791 0.95094 0.74386 1.22398 0.97516 1.00935 1.09948 0.91568 1.78499 1.80010 1.80189 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AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000251202 EM64L-G09RevD.01 9-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H10Cl4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 349.9379999999999 0 1 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16471.inp" -scrdir="/scratch/" chk=000251202-Freq.chk nprocshared=4 mem=3GB #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 000251202 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 35 35 35 35 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000262 0.000095 0.098071 0.031181 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.642713e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2172.2055102325 252 568 252 91 91 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.9379999999999 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.422671 0.000000 3.205053 5.552367 0.000000 5.555719 3.197260 3.207391 0.000000 4.075769 5.583382 6.230005 6.785258 0.000000 6.184544 3.122488 6.787642 5.639198 3.418516 0.000000 3.167856 6.262236 5.756849 6.905288 2.337512 4.984591 0.000000 5.738581 4.016855 6.904640 6.264927 3.062198 2.335128 3.627072 0.000000 2.791332 4.116958 4.112395 4.633152 2.377346 3.484824 2.451268 3.097690 0.000000 4.113111 2.797720 4.633897 4.112672 2.955979 2.384649 3.545658 2.443461 1.421922 0.000000 1.803253 4.619579 2.792034 4.101502 3.507266 4.676799 3.128350 4.445435 1.413110 2.449812 0.000000 4.617372 1.806386 4.101354 2.792291 4.303454 3.034454 4.760986 3.532278 2.448193 1.412636 2.814657 0.000000 2.782965 4.101482 1.795827 2.786396 4.700592 5.037126 4.474800 5.135837 2.457838 2.838269 1.414110 2.445849 0.000000 4.102349 2.780576 2.786327 1.796172 5.024895 4.363164 5.144876 4.763069 2.837139 2.458038 2.445808 1.413971 1.415014 0.000000 3.091547 5.330438 5.324827 6.143151 1.388629 3.898451 1.247301 3.012184 1.511558 2.540787 2.538729 3.832719 3.841976 4.347666 0.000000 5.310591 3.128380 6.145734 5.342364 2.847147 1.379573 3.857575 1.252112 2.525148 1.512291 3.824807 2.554832 4.349994 3.853350 2.904628 0.000000 5.047855 6.934338 7.567119 8.275877 1.501568 4.460052 2.782054 3.816783 3.775121 4.371226 4.836137 5.754638 6.116477 6.506126 2.453298 3.970470 0.000000 7.506066 4.184183 8.280706 7.008857 4.211932 1.500930 5.865157 2.788416 4.803323 3.782888 6.085173 4.451142 6.519030 5.820301 4.904675 2.451509 4.847933 0.000000 4.953714 8.064151 7.777832 8.980728 2.492679 5.734789 3.312864 5.260007 4.517306 5.398310 5.242899 6.706132 6.580614 7.220909 3.212135 5.289671 1.530148 6.224970 0.000000 8.493639 4.038489 8.907287 7.170072 5.521418 2.493653 6.857478 3.359520 5.710288 4.492060 6.931117 4.844982 7.165100 6.244925 5.985949 3.211123 6.189976 1.530455 7.628175 0.000000 5.297466 7.149310 7.877562 8.573709 2.122777 4.820425 2.487446 3.620116 4.008321 4.598459 5.104407 6.008884 6.410453 6.792997 2.574126 4.102395 1.103781 5.114653 2.194296 6.293073 0.000000 5.964482 7.006094 8.267787 8.662263 2.055208 4.202839 3.780297 3.900471 4.396804 4.701127 5.561393 6.049019 6.737351 6.948603 3.273389 4.021024 1.101432 4.302888 2.198494 5.703284 1.810223 0.000000 7.942137 4.727094 8.686462 7.419839 4.575374 2.052341 6.506930 3.773609 5.365257 4.412662 6.577265 5.007240 6.982829 6.299313 5.465409 3.267465 5.150407 1.101064 6.389637 2.199106 5.599783 4.460032 0.000000 7.454669 4.956259 8.624124 7.670152 3.833946 2.124086 5.407370 2.475708 4.824610 4.036161 6.198541 4.967617 6.841220 6.317780 4.593787 2.580734 4.176633 1.104191 5.620261 2.192697 4.314050 3.578792 1.811166 0.000000 5.965853 9.015458 8.861732 10.063447 3.445594 6.522915 4.135235 5.957458 5.561217 6.387195 6.322295 7.727316 7.672617 8.297147 4.190835 6.124076 2.166081 6.815698 1.105815 8.208928 2.559579 2.536064 6.944015 6.096291 0.000000 4.993285 8.055085 7.634233 8.841397 2.722550 5.733055 3.977237 5.696700 4.657978 5.494736 5.269898 6.700348 6.511439 7.147297 3.605242 5.492770 2.183187 6.291297 1.103441 7.765932 3.109744 2.552441 6.289425 5.831505 1.789592 0.000000 4.256471 8.216153 7.283331 8.812349 2.805395 6.217150 2.827862 5.521369 4.348621 5.449102 4.854209 6.710445 6.239401 7.053486 3.035495 5.575499 2.182304 6.873413 1.102338 8.210265 2.517896 3.111586 7.142376 6.302599 1.788308 1.796101 0.000000 9.475709 5.102669 9.999838 8.252402 6.258315 3.444905 7.660916 4.178593 6.702890 5.542857 7.965093 5.947835 8.251287 7.347737 6.837702 4.191846 6.730522 2.164820 8.171531 1.105755 6.804636 6.112577 2.533946 2.557078 8.636546 8.324629 8.838692 0.000000 8.298356 3.903771 8.721930 7.017967 5.545255 2.810232 6.519574 2.897859 5.516781 4.315946 6.734497 4.679118 6.977874 6.072580 5.786483 3.041561 6.219207 2.184023 7.709228 1.102462 6.146584 5.878208 3.112988 2.516631 8.300082 7.979180 8.181917 1.788993 0.000000 8.690390 3.526228 8.719612 6.669735 6.059432 2.720412 7.420806 4.024546 5.945764 4.612927 7.029942 4.651541 7.053785 5.984112 6.463933 3.595693 6.901922 2.182090 8.278677 1.103005 7.096681 6.454712 2.552913 3.107613 8.940182 8.313330 8.828799 1.790296 1.795177 0.000000 C12H10Cl4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 349.9379999999999 AuxInfo=1/0/N:19,20,17,18,9,10,11,12,13,14,15,16,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1/rA:30ClClClClOOO1O1C3C3C3C3C3C3C3C3CCCCHHHHHHHHHH/rB:;;;;;;;;s9;s1s9;s2s10;s3s11;s4s12s13;s5s7s9;s6s8s10;s5;s6;s17;s18;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2588269 0.2147552 0.1239341 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= 12246 NPrTT= 59786 LenC2= 10121 LenP2D= 30649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 2.07D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 241 241 241 241 241 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -2602.72800754665 -2601.93482290004 0.793184646604 -2602.70202744941 -0.767204549365 -2603.02353824400 -0.321510794589 -2603.06559389429 -0.042055650294 -2603.10493283592 -0.039338941635 -2603.10920509059 -0.004272254667 -2603.10983073236 -0.000625641772 -2603.10989457764 -0.000063845273 -2603.10990185051 -0.000007272877 -2603.10990821960 -0.000006369083 -2603.10990907725 -0.000000857653 -2603.11024165276 -0.000332575511 -2603.11024313278 -0.000001480022 -2603.11024163991 0.000001492873 -2603.11024332031 -0.000001680400 -2603.11024337633 -0.000000056019 -2603.11024337793 -0.000000001602 -2603.11024337811 -0.000000000186 -2603.11024337818 -0.000000000062 -2603.11024337817 0.000000000009 -2603.11024338 21 2.594478183796e+03 -1.049992964207e+04 3.130135704658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212554 IEndB= 212554 NGot= 402653184 MDV= 402521027 LenX= 402521027 LenY= 402457082 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652628 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 93 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 93 NMatS0= 93 NMatT0= 0 NMatD0= 93 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.58D-14 1.08D-09 XBig12= 4.17D+02 9.44D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.58D-14 1.08D-09 XBig12= 1.25D+02 2.06D+00. 90 vectors produced by pass 2 Test12= 1.58D-14 1.08D-09 XBig12= 8.10D-01 1.50D-01. 90 vectors produced by pass 3 Test12= 1.58D-14 1.08D-09 XBig12= 1.67D-03 5.11D-03. 74 vectors produced by pass 4 Test12= 1.58D-14 1.08D-09 XBig12= 6.25D-07 6.93D-05. 21 vectors produced by pass 5 Test12= 1.58D-14 1.08D-09 XBig12= 1.39D-10 8.16D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.08D-09 XBig12= 2.28D-14 1.37D-08. 1 vectors produced by pass 7 Test12= 1.58D-14 1.08D-09 XBig12= 1.31D-16 2.14D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 459 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.844 -2.046 227.436 -4.003 -6.703 103.802 398.175 -2.963 414.020 -24.717 -41.090 206.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3188.800S Fri Feb 9 13:40:07 2018 -100.73796 -100.73734 -100.73427 -100.73184 -18.82382 -18.82222 -18.78141 -18.77940 -10.05588 -10.05283 -10.01633 -10.01580 -10.01337 -10.01255 -9.97833 -9.97752 -9.97052 -9.96759 -9.90373 -9.90153 -9.21679 -9.21617 -9.21318 -9.21071 -7.04335 -7.04274 -7.03963 -7.03721 -7.02873 -7.02810 -7.02766 -7.02703 -7.02506 -7.02424 -7.02263 -7.02166 -1.03007 -1.02437 -0.95152 -0.94925 -0.88234 -0.83767 -0.82226 -0.79371 -0.78443 -0.73271 -0.72160 -0.70297 -0.69386 -0.63615 -0.61727 -0.58915 -0.58232 -0.53280 -0.51776 -0.50755 -0.49372 -0.47743 -0.45358 -0.44013 -0.43225 -0.42871 -0.42402 -0.41773 -0.41394 -0.40924 -0.40679 -0.39525 -0.38870 -0.37131 -0.36516 -0.35822 -0.35508 -0.35212 -0.33986 -0.33398 -0.33154 -0.31620 -0.31267 -0.30979 -0.30764 -0.30451 -0.29463 -0.29246 -0.27628 -0.27124 -0.26687 -0.26103 -0.24997 -0.24341 -0.24172 -0.10775 -0.09607 -0.09384 -0.05848 -0.05265 -0.04100 -0.00394 0.00007 0.03520 0.03948 0.06508 0.07217 0.09154 0.09470 0.10556 0.13024 0.13676 0.14468 0.14927 0.15381 0.15898 0.17086 0.17568 0.17882 0.18267 0.18732 0.18872 0.21037 0.22422 0.22620 0.23431 0.24152 0.24409 0.25119 0.25405 0.25676 0.26737 0.26940 0.28242 0.28453 0.29498 0.30653 0.31230 0.32251 0.32458 0.32773 0.34001 0.34339 0.34486 0.35968 0.36534 0.37274 0.38004 0.39543 0.40491 0.40555 0.42245 0.42437 0.43942 0.45279 0.46841 0.48209 0.49078 0.49339 0.50467 0.51428 0.51928 0.53992 0.56270 0.56370 0.59434 0.60883 0.61682 0.64166 0.64923 0.65670 0.66803 0.68911 0.69661 0.70046 0.71290 0.72863 0.72933 0.75258 0.77524 0.78063 0.79750 0.81048 0.81719 0.82200 0.83010 0.84835 0.85924 0.87151 0.87783 0.90663 0.93319 0.93743 0.95124 0.96233 0.97460 0.99020 0.99932 1.01338 1.02235 1.04617 1.06706 1.07939 1.08496 1.08839 1.11146 1.13278 1.14008 1.14877 1.18391 1.19899 1.22195 1.26444 1.27107 1.28203 1.31125 1.65644 1.68496 1.72120 1.77212 5.81543 5.82083 5.85064 5.85245 5.86066 5.87087 5.88167 5.88256 5.89370 5.90230 5.93319 5.98707 8.67368 8.82062 8.89806 8.94461 22.20245 22.46784 22.47369 22.47482 22.51522 22.55201 22.55930 22.59962 22.61269 22.64829 22.65060 22.77562 41.49010 41.49918 41.51644 41.56023 217.56225 217.72944 217.81741 217.86121 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl Cl Cl O O O O C C C C C C C C C C C C H H H H H H H H H H 0.051587 0.040184 0.066998 0.065703 -0.262562 -0.235115 -0.191289 -0.222250 0.380375 0.399996 -0.370784 -0.314716 -0.100233 -0.099203 0.131014 0.147671 -0.248617 -0.256221 -0.663790 -0.660423 0.244287 0.222576 0.228890 0.233481 0.221322 0.229800 0.255489 0.220512 0.251309 0.234008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl Cl Cl O O O O C C C C C C C C C C C C 0.051587 0.040184 0.066998 0.065703 -0.262562 -0.235115 -0.191289 -0.222250 0.380375 0.399996 -0.370784 -0.314716 -0.100233 -0.099203 0.131014 0.147671 0.218246 0.206151 0.042821 0.045405 0.00000 -1.35642110e+00 4.84796895e-01 -1.08246913e+00 2.36843714e+02 -2.04569206e+00 2.27435548e+02 -4.00261675e+00 -6.70322311e+00 1.03801783e+02 -6.6539 -2.5598 0.0029 0.0033 0.0036 2.7321 18.7482 31.3851 40.4672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8786 31.3419 40.3651 47.9393 53.5856 70.2346 77.5276 85.0044 101.0125 108.5534 147.8712 169.0676 189.6467 196.9012 200.9387 207.4795 217.5604 219.0274 239.4347 267.7568 285.5272 304.2622 311.5318 323.7419 344.5301 377.1394 401.0234 424.9755 453.4512 542.8250 573.4902 607.0199 626.3993 642.0653 699.0296 713.4491 744.8778 762.6186 776.2849 800.4656 805.7099 817.4865 823.3245 870.1781 885.1087 999.8540 1006.3097 1044.3779 1095.5042 1097.1649 1120.6088 1157.9234 1158.2543 1198.2900 1227.6455 1274.7688 1276.5529 1332.1992 1337.6832 1348.8761 1354.4674 1379.3989 1393.2224 1393.7163 1457.2228 1458.2729 1461.4324 1464.5717 1483.6932 1485.5305 1524.5939 1552.4642 1619.0820 1640.4170 2995.5198 2997.0054 3031.5398 3034.3718 3090.2908 3092.4004 3098.2106 3099.4081 3123.7437 3124.8729 4.1217 5.9020 3.8140 4.6542 7.3820 3.2709 12.4689 4.8429 6.3774 5.9429 5.1851 7.7656 1.9108 7.7094 2.0167 7.0803 3.3981 8.0643 3.8017 4.0240 12.1285 3.4700 3.5326 21.1760 19.9008 9.7929 6.9711 3.8016 5.0039 10.3815 10.4805 10.9342 9.4421 10.0827 10.9228 4.7018 3.5785 8.2845 5.5746 2.7786 2.1650 1.7057 2.7118 4.9829 5.7799 2.7296 2.6783 8.8021 2.1705 2.1778 8.0239 1.6788 1.7012 8.2053 10.0944 1.1219 1.1207 7.2550 9.6666 1.4698 1.3747 5.6892 1.2275 1.2307 1.0939 1.0920 1.0500 1.0453 1.0529 1.0525 11.7819 11.9454 10.2706 10.8958 1.0363 1.0363 1.0602 1.0593 1.0973 1.0976 1.1036 1.1027 1.1065 1.1059 0.0008 0.0034 0.0037 0.0063 0.0125 0.0095 0.0442 0.0206 0.0383 0.0413 0.0668 0.1308 0.0405 0.1761 0.0480 0.1796 0.0948 0.2279 0.1284 0.1700 0.5826 0.1893 0.2020 1.3076 1.3918 0.8207 0.6605 0.4045 0.6062 1.8023 2.0309 2.3738 2.1828 2.4490 3.1447 1.4101 1.1698 2.8388 1.9793 1.0490 0.8281 0.6716 1.0830 2.2230 2.6679 1.6078 1.5980 5.6565 1.5347 1.5446 5.9367 1.3262 1.3447 6.9418 8.9634 1.0741 1.0760 7.5862 10.1913 1.5756 1.4859 6.3780 1.4038 1.4085 1.3686 1.3682 1.3212 1.3211 1.3656 1.3685 16.1351 16.9626 15.8629 17.2749 5.4789 5.4842 5.7407 5.7463 6.1742 6.1840 6.2413 6.2414 6.3615 6.3627 0.2922 0.2097 0.7309 1.2120 0.9122 0.3113 0.1165 0.7798 0.8259 1.5522 1.1005 1.3351 0.3134 0.2352 1.8944 0.2161 0.8403 0.1877 0.4532 0.0837 0.0783 15.7868 16.0299 0.3899 0.2633 0.6605 3.2987 3.4729 10.5062 13.2556 26.5489 30.4707 17.9510 30.9097 0.8133 3.8448 13.3940 2.7189 9.9362 9.2879 7.1549 9.1001 6.6040 5.3929 1.3835 26.6745 60.1048 59.1586 18.8765 38.3258 352.6479 14.4129 51.4049 285.1803 374.5099 7.8723 2.6593 78.1036 1.7168 9.0528 1.2714 36.0142 32.9052 18.2340 21.3147 5.7804 15.2490 14.3452 15.9107 15.1820 31.3691 20.0765 135.2014 188.2120 19.3965 15.5984 25.2015 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