Gaussian 09 GINC-KIMIK2033 CBGUSER 000179916 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 459.0639191999999 0 1 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21747.inp" -scrdir="/scratch/" chk=000179916.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 000179916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 20 20 20 22 23 23 24 24 26 26 28 28 21 29 25 25 25 27 27 27 14 14 15 15 16 19 30 17 18 17 18 21 22 23 24 21 22 25 31 26 27 28 32 29 33 29 34 1.7014 1.7142 1.34 1.343 1.3421 1.3405 1.3441 1.3432 1.2185 1.211 1.2152 1.2319 1.3638 1.4484 1.0578 1.4808 1.4602 1.4401 1.4455 1.394 1.4069 1.4124 1.404 1.4116 1.3902 1.4969 1.1056 1.3994 1.5085 1.396 1.0953 1.4003 1.0959 1.3977 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 16 19 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 13 13 23 21 21 22 1 1 17 18 18 20 19 19 26 19 19 28 3 3 3 4 4 5 23 23 29 6 6 6 7 7 8 24 24 29 2 2 26 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 19 30 30 10 17 17 12 18 18 17 18 18 16 21 21 16 22 22 23 24 24 22 25 25 17 20 20 20 31 31 26 27 27 28 32 32 4 5 20 5 20 20 29 33 33 7 8 23 8 23 23 29 34 34 26 28 28 127.1174 118.8919 113.9886 125.874 116.2841 117.8297 123.7242 118.0635 118.2109 124.3702 119.1785 116.3996 122.0385 117.5912 120.2995 122.9354 116.2478 120.8122 120.6935 118.1644 121.0157 118.7681 118.3591 122.8611 120.5426 117.6799 121.7485 121.1049 118.0568 120.8382 118.9323 121.2487 119.8133 119.8056 120.1167 120.0486 104.2195 104.2435 115.9631 104.1436 113.4383 113.5789 119.4157 121.3477 119.2366 103.6456 103.7356 115.9317 104.0921 113.7858 114.2477 118.9559 120.3956 120.6451 118.9101 119.2225 121.8674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 19 19 30 30 16 16 30 30 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 13 13 24 24 13 13 23 23 22 22 25 25 21 21 25 25 21 21 21 22 22 22 19 19 27 27 19 19 19 26 26 26 19 19 32 32 23 23 33 33 24 24 34 34 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 28 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 17 18 17 18 23 24 23 24 16 21 16 21 16 22 16 22 14 21 14 21 15 22 15 22 1 20 1 20 20 31 20 31 26 27 26 27 28 32 28 32 1 17 1 17 18 31 18 31 3 4 5 3 4 5 29 33 29 33 6 7 8 6 7 8 29 34 29 34 2 28 2 28 2 26 2 26 -5.6137 171.6754 174.9375 -7.7735 -84.3403 99.7062 95.1315 -80.822 -52.701 124.2441 128.4958 -54.559 178.0219 -2.7519 -1.5634 177.6627 -16.5974 166.5385 166.0451 -10.8191 10.7312 -168.4606 -171.7668 9.0413 6.785 -171.2106 -176.2142 5.7902 178.703 -1.3844 -2.0532 177.8594 -176.882 2.2497 -1.0447 178.087 176.5696 -5.389 0.6297 178.6711 -176.4377 1.613 2.3562 -179.5931 -3.4699 176.6199 177.7936 -2.1166 178.5495 -60.8611 57.8115 -2.7092 117.8802 -123.4472 0.7962 -179.1273 -178.3483 1.7283 -178.3594 -58.2932 61.0706 0.7648 120.831 -119.8052 0.0314 179.3667 -178.0113 1.324 179.796 -0.1512 -0.2789 179.7739 179.782 -0.271 0.4483 -179.6046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 178 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18528 NPrTT= 96763 LenC2= 14831 LenP2D= 45998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.94D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 178 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00516 0.00704 0.00815 0.01136 0.01261 0.01511 0.01524 0.01566 0.01582 0.01747 0.01946 0.01980 0.02046 0.02076 0.02087 0.02093 0.02110 0.02114 0.02118 0.02131 0.02227 0.03095 0.03141 0.06089 0.08390 0.10046 0.10432 0.10702 0.10780 0.10793 0.15948 0.15991 0.16002 0.16009 0.17181 0.20622 0.22126 0.22642 0.23180 0.23617 0.24522 0.24563 0.24610 0.24815 0.24948 0.24994 0.24999 0.24999 0.25021 0.25051 0.25105 0.25130 0.25229 0.25535 0.26177 0.28145 0.29359 0.30762 0.31414 0.31905 0.33133 0.33340 0.33714 0.34198 0.34223 0.34354 0.35094 0.35403 0.36091 0.37775 0.38587 0.40155 0.41615 0.42018 0.43045 0.43961 0.45022 0.45416 0.45723 0.46054 0.47120 0.50147 0.52729 0.53155 0.55954 0.56248 0.56478 0.56978 0.57291 0.58833 0.72192 0.90836 0.93292 0.95484 1.00419 RFO step: Lambda=-2.38135435D-08. 1 2 0.00090829 0.00000031 0.00000013 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.39848 3.42092 2.66764 2.67793 2.67297 2.65752 2.68888 2.68516 2.43446 2.42255 2.42697 2.48257 2.59538 2.72729 1.97614 2.81868 2.77135 2.71441 2.73720 2.64707 2.66011 2.69234 2.66610 2.69043 2.64352 2.84821 2.06502 2.66553 2.85029 2.66584 2.06573 2.65938 2.06460 2.65998 2.06580 2.26048 1.95049 2.06016 2.19078 2.02441 2.06791 2.12946 2.07962 2.07407 2.17875 2.10459 1.99984 2.08049 2.05218 2.14891 2.13124 2.02350 2.12839 2.10479 2.08910 2.08427 2.06074 2.13746 2.08486 2.07423 2.10510 2.10357 2.12365 2.05781 2.10169 2.09916 2.10484 2.07889 2.10691 2.07838 2.09778 1.85555 1.85818 1.94605 1.85753 1.96844 1.97007 2.07642 2.09896 2.10779 1.85849 1.85768 1.96772 1.84375 1.95551 1.97158 2.07417 2.10434 2.10465 2.07516 2.08294 2.12506 -0.23001 2.91263 3.08385 -0.05670 -1.50173 1.74802 1.45849 -1.57494 -1.36157 1.72111 1.79328 -1.40723 -3.09809 0.03265 0.05156 -3.10089 -0.11111 3.09284 3.02950 -0.04974 0.03444 -3.09565 -3.10621 0.04688 0.05408 -3.06215 3.13427 0.01804 3.13978 -0.00975 -0.01265 3.12101 -3.06334 0.05197 -0.02961 3.08570 3.06063 -0.09703 0.02591 -3.13174 -3.09610 0.01968 0.02870 -3.13870 -0.02213 3.12759 3.13573 0.00226 3.12230 -1.07464 1.03153 -0.03631 2.04994 -2.12708 0.01350 -3.13407 -3.10220 0.03341 3.13820 -1.04869 1.03124 -0.02937 2.06692 -2.13633 -0.00617 3.12807 -3.13153 0.00272 3.14091 0.00668 0.00533 -3.12890 3.13857 -0.01042 0.00433 3.13852 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00003 -0.00001 0.00008 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 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 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 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 0.00000 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 0.00003 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00000 -0.00004 0.00006 -0.00003 0.00001 0.00009 0.00001 -0.00001 0.00002 -0.00005 -0.00009 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00007 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00006 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 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0.00000 -0.00007 0.00001 -0.00003 -0.00002 0.00006 0.00000 -0.00003 0.00001 0.00008 0.00003 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00004 -0.00008 0.00002 -0.00003 0.00001 -0.00006 0.00004 0.00002 0.00005 -0.00003 -0.00002 0.00003 -0.00005 0.00003 0.00003 -0.00003 0.00000 -0.00007 0.00007 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00002 0.00003 0.00000 0.00003 0.00000 -0.00001 0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00000 0.00006 0.00002 -0.00001 -0.00001 -0.00005 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00029 0.00038 0.00009 0.00017 -0.00054 -0.00058 -0.00031 -0.00035 -0.00038 -0.00042 -0.00043 -0.00047 -0.00009 0.00001 -0.00017 -0.00006 0.00004 0.00009 -0.00004 0.00001 -0.00001 -0.00013 0.00006 -0.00005 0.00011 0.00008 0.00006 0.00004 -0.00006 -0.00003 0.00004 0.00008 0.00000 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-0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 0.00007 -0.00001 0.00002 -0.00005 -0.00004 0.00002 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00065 0.00069 0.00014 0.00018 -0.00109 -0.00112 -0.00055 -0.00058 -0.00095 -0.00091 -0.00103 -0.00100 -0.00004 0.00010 -0.00003 0.00012 0.00022 0.00019 0.00018 0.00014 -0.00010 -0.00025 -0.00005 -0.00021 -0.00005 -0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00011 0.00014 0.00005 0.00016 0.00009 0.00020 -0.00003 -0.00001 -0.00005 -0.00003 -0.00009 -0.00013 -0.00015 -0.00019 0.00007 0.00003 0.00012 0.00009 0.00025 0.00027 0.00029 0.00019 0.00021 0.00023 -0.00004 0.00001 -0.00015 -0.00010 -0.00045 -0.00047 -0.00051 -0.00034 -0.00036 -0.00040 -0.00002 -0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00008 -0.00009 0.00006 0.00007 0.00005 0.00006 3.39850 3.42090 2.66765 2.67783 2.67297 2.65752 2.68888 2.68504 2.43454 2.42250 2.42696 2.48272 2.59540 2.72725 1.97618 2.81870 2.77128 2.71441 2.73723 2.64706 2.66013 2.69229 2.66611 2.69043 2.64350 2.84830 2.06503 2.66551 2.85034 2.66581 2.06573 2.65937 2.06460 2.66000 2.06580 2.26061 1.95050 2.06010 2.19080 2.02440 2.06791 2.12940 2.07969 2.07407 2.17880 2.10454 1.99985 2.08052 2.05213 2.14893 2.13128 2.02348 2.12837 2.10470 2.08918 2.08429 2.06076 2.13746 2.08484 2.07423 2.10512 2.10355 2.12367 2.05780 2.10169 2.09918 2.10479 2.07892 2.10688 2.07841 2.09779 1.85559 1.85819 1.94601 1.85757 1.96842 1.97003 2.07641 2.09897 2.10780 1.85851 1.85775 1.96771 1.84377 1.95546 1.97154 2.07419 2.10433 2.10463 2.07517 2.08294 2.12505 -0.22936 2.91332 3.08398 -0.05652 -1.50283 1.74690 1.45794 -1.57552 -1.36252 1.72020 1.79225 -1.40822 -3.09813 0.03275 0.05153 -3.10077 -0.11089 3.09302 3.02967 -0.04960 0.03434 -3.09590 -3.10627 0.04667 0.05403 -3.06216 3.13426 0.01806 3.13974 -0.00975 -0.01254 3.12116 -3.06329 0.05213 -0.02953 3.08590 3.06059 -0.09704 0.02586 -3.13177 -3.09619 0.01955 0.02855 -3.13889 -0.02207 3.12762 3.13585 0.00235 3.12255 -1.07437 1.03182 -0.03612 2.05015 -2.12685 0.01346 -3.13406 -3.10235 0.03331 3.13775 -1.04916 1.03073 -0.02972 2.06656 -2.13673 -0.00620 3.12807 -3.13157 0.00269 3.14088 0.00664 0.00525 -3.12899 3.13864 -0.01034 0.00437 3.13858 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000010 0.003098 0.000908 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.355862e-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 R30 R31 R32 R33 R34 R35 1 2 3 4 5 6 7 8 9 10 11 12 13 13 13 14 15 16 16 17 18 19 19 20 20 20 22 23 23 24 24 26 26 28 28 21 29 25 25 25 27 27 27 14 14 15 15 16 19 30 17 18 17 18 21 22 23 24 21 22 25 31 26 27 28 32 29 33 29 34 1.7984 1.8103 1.4117 1.4171 1.4145 1.4063 1.4229 1.4209 1.2883 1.282 1.2843 1.3137 1.3734 1.4432 1.0457 1.4916 1.4665 1.4364 1.4485 1.4008 1.4077 1.4247 1.4108 1.4237 1.3989 1.5072 1.0928 1.4105 1.5083 1.4107 1.0931 1.4073 1.0925 1.4076 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 16 16 19 9 9 10 11 11 12 13 13 17 14 14 16 15 15 16 13 13 23 21 21 22 1 1 17 18 18 20 19 19 26 19 19 28 3 3 3 4 4 5 23 23 29 6 6 6 7 7 8 24 24 29 2 2 26 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 19 30 30 10 17 17 12 18 18 17 18 18 16 21 21 16 22 22 23 24 24 22 25 25 17 20 20 20 31 31 26 27 27 28 32 32 4 5 20 5 20 20 29 33 33 7 8 23 8 23 23 29 34 34 26 28 28 129.5161 111.7546 118.0386 125.5226 115.9901 118.4825 122.0091 119.1537 118.8355 124.8334 120.5842 114.5824 119.2033 117.5812 123.1236 122.1111 115.9379 121.948 120.5957 119.6964 119.4201 118.0716 122.4677 119.4537 118.8447 120.6133 120.5258 121.6764 117.904 120.4181 120.2732 120.5982 119.1117 120.7169 119.0826 120.1941 106.3149 106.4658 111.5005 106.4285 112.7832 112.8765 118.9699 120.2616 120.7676 106.4838 106.4373 112.7421 105.6391 112.0425 112.9633 118.8412 120.5699 120.5876 118.8979 119.3436 121.7572 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 19 19 30 30 16 16 30 30 9 9 10 10 11 11 12 12 13 13 18 18 13 13 17 17 14 14 16 16 15 15 16 16 13 13 24 24 13 13 23 23 22 22 25 25 21 21 25 25 21 21 21 22 22 22 19 19 27 27 19 19 19 26 26 26 19 19 32 32 23 23 33 33 24 24 34 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 23 24 24 24 24 26 26 26 26 28 28 28 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 21 21 21 21 22 22 22 22 25 25 25 25 25 25 26 26 26 26 27 27 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 17 18 17 18 23 24 23 24 16 21 16 21 16 22 16 22 14 21 14 21 15 22 15 22 1 20 1 20 20 31 20 31 26 27 26 27 28 32 28 32 1 17 1 17 18 31 18 31 3 4 5 3 4 5 29 33 29 33 6 7 8 6 7 8 29 34 29 34 2 28 2 28 2 26 2 -13.1786 166.8812 176.6914 -3.2488 -86.043 100.154 83.5654 -90.2376 -78.0123 98.6124 102.7473 -80.6281 -177.5074 1.8709 2.9539 -177.6678 -6.366 177.2066 173.5774 -2.8501 1.9732 -177.3679 -177.9728 2.6861 3.0988 -175.4482 179.5806 1.0336 179.896 -0.5584 -0.7247 178.821 -175.5166 2.9776 -1.6966 176.7976 175.361 -5.5593 1.4847 -179.4356 -177.3934 1.1277 1.6444 -179.8344 -1.2682 179.1974 179.6641 0.1297 178.8945 -61.5722 59.1022 -2.0805 117.4529 -121.8728 0.7735 -179.5691 -177.743 1.9144 179.8054 -60.0858 59.0857 -1.6831 118.4257 -122.4028 -0.3537 179.2255 -179.4232 0.156 179.9608 0.3827 0.3052 -179.2729 179.8269 -0.5968 0.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.507228 0.000000 4.259420 11.613507 0.000000 2.883247 10.991093 2.117327 0.000000 2.878588 10.639510 2.116972 2.117904 0.000000 6.572874 5.246481 8.367770 8.550022 7.371234 0.000000 6.523287 6.080406 7.456409 7.937729 6.988274 2.110332 0.000000 4.663274 6.091547 6.317358 6.454316 5.376777 2.110951 2.118932 0.000000 3.891389 5.498448 6.913656 5.906141 6.269229 5.697299 5.439440 4.404153 0.000000 2.821432 5.702221 6.508013 5.507603 5.258916 4.786348 5.151398 3.435889 2.163470 0.000000 6.544737 10.021272 4.800113 5.881176 5.978618 7.210272 5.340926 5.663573 6.373440 7.009379 0.000000 6.687667 8.172873 6.278335 6.904617 6.913174 5.987463 4.034326 4.814778 5.339595 6.249122 2.157917 0.000000 5.159515 5.931268 6.429627 6.420865 6.280844 4.269286 2.966095 3.049682 3.128839 3.906650 4.123031 2.580815 0.000000 2.953008 5.818607 6.130664 5.208949 5.260749 5.019607 4.895180 3.499095 1.218503 1.210975 6.094202 5.276929 3.017938 0.000000 5.952337 8.809865 5.076559 5.825882 5.865331 6.239932 4.400488 4.727503 5.315036 6.020022 1.215242 1.231873 2.913300 5.077529 0.000000 4.029973 6.879196 5.122205 5.062007 5.002510 4.793986 3.625422 3.042643 2.969844 3.487300 3.628014 2.831511 1.363788 2.555227 2.552834 0.000000 2.692325 6.847996 4.856150 4.295993 4.276689 5.007316 4.407240 3.106398 2.296836 2.309426 4.744167 4.253561 2.480199 1.480780 3.819415 1.440119 0.000000 4.498013 8.253015 4.244138 4.663474 4.668821 5.674709 4.191281 3.859098 4.249820 4.713523 2.297534 2.313086 2.423155 3.825475 1.460210 1.445522 2.452482 0.000000 5.539719 4.484694 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276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74385 1.22398 0.97520 1.00828 1.10203 0.91988 1.80202 1.78520 1.80130 0.22618 0.22801 0.22677 0.92767 0.70895 0.91214 0.82873 0.53607 0.88392 0.74382 1.22403 0.97455 1.00958 1.09205 0.92259 1.78976 1.79673 1.80232 0.22791 0.22753 0.22675 0.76352 0.85007 0.92477 0.66106 0.81588 0.90748 1.13095 0.86127 1.02915 0.89267 1.29798 1.30494 1.34504 0.41342 0.40794 0.44483 1.13096 0.86127 1.02846 0.89866 1.30811 1.38377 1.25479 0.41891 0.46945 0.37351 1.13096 0.86126 1.02870 0.89848 1.42155 1.22593 1.29905 0.48909 0.35673 0.41286 1.13095 0.86126 1.02959 0.89116 1.34349 1.32479 1.27975 0.43544 0.42662 0.40192 1.13095 0.86127 1.02810 0.89959 1.41200 1.18786 1.34686 0.49041 0.32771 0.44589 1.13095 0.86128 1.02735 0.90182 1.15561 1.37981 1.41262 0.30493 0.47122 0.48646 1.13262 0.85887 0.98404 0.91879 1.08939 1.28951 0.96667 0.33160 0.38059 0.19378 1.13264 0.85885 0.98770 0.91086 1.10365 0.96690 1.26893 0.33901 0.17803 0.36998 1.13260 0.85891 0.98387 0.90728 1.11605 1.19835 1.03654 0.27506 0.32488 0.32114 1.13255 0.85899 0.97394 0.92009 0.95325 1.31669 1.09481 0.18202 0.41811 0.37612 1.15906 0.83110 0.81045 0.78197 0.94122 1.02780 1.15901 0.08943 0.24550 0.43614 1.15946 0.83057 0.89434 0.57797 1.00804 0.99399 0.99149 0.28988 0.12007 0.14448 1.15947 0.83054 0.89808 0.55762 0.97215 1.02455 0.99469 0.06942 0.18493 0.26077 1.17438 0.81389 0.76828 0.32270 0.85952 0.90783 0.80534 -0.04981 -0.01346 0.11709 1.17419 0.81387 0.75365 0.28984 0.88515 0.85995 0.87954 -0.11309 -0.14265 0.11289 1.17420 0.81388 0.74946 0.39402 0.93006 0.79075 0.90278 -0.09808 -0.03760 0.17682 1.17430 0.81391 0.75345 0.37451 0.82240 0.83636 0.93430 0.10145 0.08102 -0.08244 1.17415 0.81397 0.74558 0.37098 0.87408 0.92116 0.87839 -0.05861 -0.30193 0.12395 1.17432 0.81372 0.74341 0.75871 0.92974 0.84200 0.84002 0.20453 0.01248 0.26424 1.17436 0.81389 0.75118 0.65159 0.91328 0.93849 0.76870 0.21744 0.23393 0.18494 1.17425 0.81386 0.75254 0.42867 0.89600 0.87850 0.86795 -0.02597 0.07118 -0.02663 1.17439 0.81396 0.75997 0.52108 0.86989 0.82961 0.91704 0.08805 0.20366 0.10213 1.17459 0.81378 0.81905 0.23560 0.89600 0.75293 0.74544 0.10941 0.11513 0.08931 1.17432 0.81396 0.74807 0.58317 0.87062 0.84471 0.92033 0.13437 0.19503 0.04519 1.17461 0.81373 0.81968 0.27105 0.74387 0.72422 0.91683 0.09436 0.08688 0.10918 1.17437 0.81404 0.75630 0.52279 0.86626 0.81864 0.94047 0.06385 0.09660 0.13284 1.17436 0.81396 0.75525 0.61865 0.81795 0.83778 0.94730 0.04243 0.12442 0.02939 0.45041 0.16827 0.49500 0.18759 0.50940 0.20200 0.50532 0.20477 0.50947 0.22046 3.3949 -0.7077 2.8664 4.4992 -180.0818 -192.5459 -176.9721 0.4974 2.7171 -5.8978 3.1181 -9.3459 6.2278 0.4974 2.7171 -5.8978 51.7247 -35.6474 -34.8104 -5.5907 -38.5559 12.8742 -0.1496 -47.1127 -7.5146 -10.5378 -10275.6455 -3432.6619 -2029.6995 -387.9689 -884.3042 -575.1506 -456.5479 -719.6920 -384.3839 -2151.3249 -1960.0033 -875.0321 -134.3903 -323.8350 -175.9167 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.825405 0.000000 4.567347 11.907029 0.000000 3.163769 11.420386 2.263815 0.000000 3.153045 11.138930 2.263943 2.267754 0.000000 7.147200 5.247746 8.759507 9.145763 8.050018 0.000000 7.012801 6.180836 7.674530 8.350601 7.553460 2.266684 0.000000 5.112636 6.246257 6.539993 6.890463 5.854743 2.264416 2.265771 0.000000 3.595287 5.987584 6.850456 5.794195 6.253013 6.107889 5.824012 4.690799 0.000000 3.267726 5.620485 6.820332 6.069824 5.675528 4.590758 4.987234 3.224858 2.285204 0.000000 6.734755 10.172737 4.570566 5.927351 5.967840 7.047156 5.047426 5.421039 6.671023 6.960602 0.000000 6.854495 8.199619 6.182649 6.997340 7.042975 5.708486 3.571502 4.517424 5.657961 6.055439 2.272421 0.000000 5.247555 6.061105 6.406451 6.500381 6.471191 4.322781 2.969970 3.016353 3.360620 3.646983 4.208515 2.591199 0.000000 2.970830 6.053532 6.196992 5.383694 5.405201 5.180038 5.016869 3.563204 1.288261 1.281960 6.166897 5.293122 2.956873 0.000000 6.069862 8.907516 4.885991 5.846094 5.883062 6.066955 4.094458 4.456468 5.551728 5.868896 1.284296 1.313720 2.927726 5.067286 0.000000 4.128101 7.064011 5.085539 5.149090 5.137264 4.894803 3.670035 3.017631 3.148116 3.365462 3.701961 2.871745 1.373417 2.525620 2.550897 0.000000 2.761710 7.121745 4.861317 4.406948 4.392844 5.262186 4.601880 3.239981 2.359771 2.385790 4.799817 4.294846 2.490621 1.491579 3.804745 1.436402 0.000000 4.606389 8.420271 4.119442 4.701314 4.721174 5.715572 4.152026 3.759664 4.400852 4.633050 2.373860 2.394782 2.451263 3.807003 1.466534 1.448463 2.427415 0.000000 5.661694 4.620693 7.601304 7.470408 7.345972 3.752298 3.047840 3.056026 3.174288 3.236875 5.619821 3.835256 1.443220 2.878819 4.341320 2.547864 3.123970 3.830374 0.000000 2.805164 9.536531 2.413308 2.435993 2.435153 6.857836 5.921988 4.603249 4.507452 4.487060 4.109830 4.838036 4.281245 3.795515 3.747752 2.909005 2.452555 2.450823 5.334534 0.000000 1.798400 8.393406 3.755062 3.099923 3.081175 6.227210 5.623710 4.040572 3.260108 3.150600 4.974101 5.088615 3.769235 2.474211 4.272212 2.494869 1.400767 2.808788 4.515798 1.423717 0.000000 4.089362 9.520178 2.714519 3.490961 3.520410 6.616252 5.265293 4.467095 4.935909 5.063340 2.712013 3.635087 3.743075 4.281478 2.436837 2.497480 2.793727 1.407669 5.030174 1.398890 2.420388 0.000000 6.159168 4.091349 8.199317 8.206423 7.704298 2.427484 2.431154 2.442606 4.110171 3.353939 6.300572 4.578482 2.491149 3.524210 5.084580 3.420912 3.856155 4.611252 1.424723 5.981677 5.146398 5.734493 0.000000 6.170940 4.094990 8.480489 8.067021 8.242345 4.873891 4.346175 4.394138 2.975389 3.719986 6.561044 4.690929 2.467953 3.244013 5.283214 3.489836 3.857324 4.787363 1.410842 6.168718 5.234631 5.952607 2.448475 0.000000 3.160984 10.915184 1.411653 1.417100 1.414476 8.098582 7.263842 5.837201 5.711512 5.619001 4.991814 6.141028 5.787420 5.041581 4.940539 4.415836 3.848460 3.819919 6.823149 1.507209 2.569538 2.510394 7.413166 7.632665 0.000000 7.026424 2.778442 9.504396 9.357897 8.843463 2.739223 3.500078 3.537639 4.714822 3.893319 7.691338 5.874882 3.779382 4.306361 6.467459 4.737343 4.984672 5.993405 2.458789 7.233468 6.263300 7.092929 1.410535 2.829080 8.635351 0.000000 6.241646 5.289393 7.715237 8.064922 7.207265 1.406300 1.422892 1.420923 5.025594 3.833603 5.843778 4.434524 2.928320 4.132140 4.779737 3.531083 4.054262 4.394531 2.548040 5.723971 5.120932 5.395496 1.508311 3.835075 7.063158 2.516893 0.000000 7.040702 2.784930 9.751116 9.238262 9.320833 5.044734 5.028097 5.092361 3.766564 4.218514 7.907007 5.962638 3.765026 4.083337 6.625526 4.789311 4.988559 6.131663 2.452306 7.391996 6.339398 7.272779 2.831580 1.410701 8.827911 2.459055 4.339156 0.000000 7.409638 1.810271 10.189395 9.806023 9.569861 4.146099 4.667162 4.724741 4.548768 4.274360 8.379593 6.445785 4.251076 4.525349 7.109639 5.274191 5.441645 6.617550 2.810439 7.836599 6.766812 7.744102 2.427538 2.426347 9.255523 1.407282 3.805363 1.407601 0.000000 6.110509 6.571127 6.631492 6.995510 6.990579 4.627866 2.829315 3.538802 4.321453 4.676745 3.667091 1.697198 1.045729 3.987251 2.414637 2.011080 3.359135 2.513924 2.143665 4.747522 4.505450 3.918109 3.029430 3.049546 6.220285 4.297148 3.268659 4.311239 4.792036 0.000000 4.970916 10.498788 2.325604 3.717123 3.764944 7.358571 5.857286 5.275160 5.994629 6.140876 2.304887 3.894829 4.597937 5.373676 2.584784 3.468223 3.886106 2.148356 5.953220 2.167707 3.421851 1.092761 6.632526 6.892303 2.718593 8.019031 6.176845 8.237373 8.709504 4.578793 0.000000 6.154882 4.961021 8.300466 7.778202 8.250283 5.854262 5.067879 5.112605 2.815829 4.189750 6.401999 4.624374 2.675962 3.413137 5.169302 3.524313 3.902249 4.698668 2.164415 6.056872 5.196347 5.817092 3.435682 1.093135 7.487940 3.922170 4.709257 2.176269 3.421936 3.161403 6.719166 0.000000 7.623077 2.913540 10.091219 10.032558 9.304554 2.351294 3.738866 3.770382 5.632334 4.472972 8.348379 6.605833 4.663644 5.096845 7.177307 5.543301 5.747694 6.728272 3.450446 7.886628 6.939510 7.771932 2.176346 3.921597 9.233398 1.092538 2.721029 3.448002 2.178791 5.128039 8.668590 5.014696 0.000000 7.642402 2.921273 10.499124 9.832816 10.092983 6.104806 6.087802 6.159557 4.179677 4.962500 8.701309 6.748480 4.645665 4.757857 7.431660 5.622834 5.752384 6.947084 3.444101 8.141786 7.058816 8.061532 3.924731 2.180307 9.548860 3.447337 5.432207 1.093172 2.177698 5.153210 9.024985 2.516452 4.348059 0.000000 0.2426175 0.0897611 0.0779849 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= 292 292 292 292 292 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 18528 NPrTT= 96763 LenC2= 14665 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.02D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 292 292 292 292 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2518.01404278818 -2517.92987524065 0.084167547532 -2518.43335210966 -0.503476869017 -2517.65677136310 0.776580746561 -2518.56051753616 -0.903746173057 -2518.63248357714 -0.071966040980 -2518.65090997219 -0.018426395048 -2518.66788565071 -0.016975678525 -2518.66865101474 -0.000765364024 -2518.66871436364 -0.000063348905 -2518.66872660659 -0.000012242947 -2518.66864126419 0.000085342400 -2518.66864424833 -0.000002984137 -2518.66863517221 0.000009076111 -2518.66864579363 -0.000010621421 -2518.66864660023 -0.000000806593 -2518.66864662826 -0.000000028036 -2518.66864663244 -0.000000004174 -2518.66864663256 -0.000000000118 -2518.66864663261 -0.000000000055 -2518.66864663271 -0.000000000098 -2518.66864663 21 2.512155375351e+03 -1.275390523514e+04 4.320112437037e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 939524096 MDV= 939318931 LenX= 939318931 LenY= 939218634 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. 1.33565805e+00 -2.78423273e-01 1.12774120e+00 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 17 17 9 9 9 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.013550433 0.049767801 0.014532878 0.037476630 0.025525402 0.012457281 -0.023204234 -0.059035518 -0.030375821 -0.032864844 0.015048439 0.064673099 0.015451375 0.053762569 -0.047234573 0.049045717 0.043938598 -0.024751254 0.004866597 -0.072050207 -0.017217078 -0.069733597 0.025998385 0.008016058 0.027394331 -0.036045904 0.087964003 0.016853073 0.095758871 -0.035234249 -0.070684167 -0.058678966 -0.035317936 0.089370159 -0.031909676 0.019557941 0.024233629 -0.006769736 0.005663868 -0.032638703 -0.052022130 -0.045253218 -0.013266536 0.071226589 0.011114263 0.000351650 -0.008650741 -0.002547381 -0.002585358 -0.016471064 -0.009711316 -0.009590130 0.019638327 0.001915702 -0.011563088 -0.007963408 -0.002095212 0.003562779 -0.005540157 -0.002123144 0.008488973 -0.024897470 -0.004625678 -0.006670883 -0.010752672 -0.003634605 0.000611140 0.001906397 -0.000499550 -0.001307196 -0.004503161 0.003201980 0.025846136 -0.014143126 0.006124617 0.004844800 0.006097608 -0.006202491 0.012995557 -0.000287422 0.032024174 0.001438012 -0.003414272 0.009263640 -0.021635816 -0.013970872 -0.009261447 -0.017142047 0.014152710 0.001168617 0.004509764 0.005550296 0.002807847 0.000565485 0.000123948 -0.003037030 -0.001848397 -0.001931609 -0.000790188 0.000379621 0.000542173 -0.000573796 0.095758871 0.030370962 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2518.74497401553 -2518.74500627726 -0.000032261735 -2518.74500174381 0.000004533449 -2518.74500656915 -0.000004825338 -2518.74500662506 -0.000000055906 -2518.74500667651 -0.000000051457 -2518.74500668761 -0.000000011097 -2518.74500668857 -0.000000000958 -2518.74500668865 -0.000000000081 -2518.74500668855 0.000000000097 -2518.74500669 10 2.509469948711e+03 -1.260330041941e+04 4.246608505726e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 321978 IEndB= 321978 NGot= 939524096 MDV= 939318931 LenX= 939318931 LenY= 939218634 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.762395 -100.739473 -24.334863 -24.330251 -24.329404 -24.328127 -24.323397 -24.322886 -18.851500 -18.850237 -18.837489 -18.835867 -14.259334 -14.249340 -14.089182 -10.184642 -10.182681 -10.053515 -10.047764 -10.028091 -10.023063 -10.015307 -10.014807 -9.997877 -9.992854 -9.987950 -9.972953 -9.969332 -9.968775 -9.241181 -9.218414 -7.067715 -7.053107 -7.052058 -7.044442 -7.030414 -7.029803 -1.216923 -1.212679 -1.160239 -1.145237 -1.142632 -1.137429 -1.135369 -1.131399 -1.004975 -0.990438 -0.944255 -0.889112 -0.860807 -0.839063 -0.814592 -0.799512 -0.785687 -0.764956 -0.731585 -0.704607 -0.687032 -0.680837 -0.668377 -0.617683 -0.612738 -0.609589 -0.587544 -0.564991 -0.553256 -0.550060 -0.545700 -0.542984 -0.538534 -0.529870 -0.523949 -0.519738 -0.510537 -0.506331 -0.495687 -0.491921 -0.487091 -0.484238 -0.468117 -0.456912 -0.449659 -0.443585 -0.430955 -0.416580 -0.416305 -0.415263 -0.410827 -0.408298 -0.402513 -0.401838 -0.389728 -0.384514 -0.383922 -0.382678 -0.381902 -0.373893 -0.373035 -0.370259 -0.364899 -0.359947 -0.336839 -0.334580 -0.322985 -0.315579 -0.304236 -0.303087 -0.302117 -0.300094 -0.295430 -0.289156 -0.280183 -0.277407 -0.264491 -0.255727 -0.177833 -0.173750 -0.116183 -0.112874 -0.100502 -0.096829 -0.076341 -0.050007 -0.002661 0.000675 0.003682 0.008172 0.011587 0.018095 0.026027 0.041343 0.050643 0.070802 0.075102 0.078619 0.101323 0.105986 0.113265 0.119916 0.124091 0.128063 0.134436 0.139650 0.146089 0.172374 0.184836 0.189309 0.194987 0.196749 0.204831 0.207341 0.217351 0.220377 0.225956 0.230516 0.240530 0.247165 0.254458 0.262095 0.263585 0.280485 0.283970 0.288862 0.291242 0.305126 0.306476 0.309057 0.317488 0.322841 0.326304 0.332220 0.335357 0.338760 0.344155 0.350727 0.357990 0.360081 0.370076 0.374681 0.378309 0.392517 0.397582 0.400359 0.413132 0.421621 0.427454 0.437246 0.450757 0.465062 0.483020 0.487902 0.496250 0.498786 0.506047 0.511397 0.515036 0.522845 0.540887 0.555462 0.561914 0.577073 0.580618 0.593444 0.597696 0.602535 0.615236 0.625884 0.635473 0.646847 0.658049 0.665722 0.673531 0.685921 0.692195 0.697427 0.709845 0.720879 0.731128 0.736877 0.746523 0.749239 0.754743 0.764112 0.774907 0.775381 0.782507 0.807466 0.817554 0.823027 0.835086 0.856890 0.866035 0.874544 0.892146 0.900984 0.913255 0.917551 0.924574 0.936150 0.948419 0.948993 0.956397 0.962318 0.983890 0.995496 1.011832 1.026155 1.034120 1.043789 1.053844 1.071055 1.073984 1.088350 1.104638 1.118960 1.135099 1.142153 1.150878 1.169874 1.182254 1.188834 1.212310 1.236452 1.300728 1.332421 1.366165 1.374092 1.422439 1.558528 1.564702 1.659349 1.662379 1.745494 1.764965 1.775606 1.851605 1.895714 2.175070 2.190994 5.840895 5.841556 5.861396 5.873311 5.875502 5.892085 8.786323 8.829991 22.146573 22.229658 22.369132 22.372091 22.486061 22.514564 22.534624 22.538629 22.608530 22.617624 22.631029 22.644105 22.725514 22.732905 31.284940 31.318846 31.518583 41.420678 41.452214 41.481735 41.528990 52.879290 52.882998 52.915045 52.933385 53.041464 53.044226 217.690395 217.741958 137.016739 137.016849 37.166251 37.166467 37.166624 37.166806 37.166702 37.166792 29.116155 29.116136 29.116535 29.116382 22.046992 22.046971 22.043902 15.964670 15.965163 15.955840 15.954876 15.952648 15.953055 15.955523 15.956159 15.952298 15.952433 15.952334 15.953297 15.954367 15.954138 21.398502 21.398202 20.478457 20.498117 20.498707 20.478821 20.497729 20.498044 3.294101 3.289237 2.504895 2.481515 3.862484 3.866091 3.879787 3.873902 2.834913 2.751729 1.906733 1.851636 1.840609 2.192200 2.207490 2.223114 2.191775 1.823616 2.111983 2.176980 2.191804 2.198786 2.217649 1.914730 2.219909 2.106559 2.055053 1.824686 2.006770 2.243075 2.517416 2.700491 2.708502 2.378609 1.993298 2.075825 1.949993 1.672189 2.169227 2.331271 2.093498 1.756627 1.988216 1.821806 1.692677 1.845280 1.564711 3.028954 2.727775 2.221744 3.020454 2.855011 2.031820 1.624302 2.644397 3.057995 2.633971 3.094671 2.399289 2.983350 2.784029 3.489483 3.355680 2.274713 1.639369 1.806488 2.453807 2.404521 2.342071 2.413937 2.366986 2.395625 2.315041 1.575352 2.462616 2.249954 2.002849 1.915585 2.730405 2.524399 1.786129 1.892595 1.996353 1.669812 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258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74387 1.22396 0.97551 1.00874 1.10357 0.92145 1.80164 1.78452 1.80053 0.22661 0.22854 0.22714 0.91790 0.69370 0.89851 0.86288 0.58939 0.88857 0.74385 1.22400 0.97487 1.00992 1.09378 0.92557 1.78799 1.79705 1.80221 0.22846 0.22792 0.22708 0.73567 0.84901 0.91950 0.67380 0.85468 0.92894 1.13103 0.86123 1.03181 0.90945 1.34425 1.23302 1.33333 0.45432 0.39891 0.45692 1.13105 0.86122 1.03234 0.91384 1.31097 1.39611 1.19760 0.43632 0.48961 0.38015 1.13104 0.86122 1.03250 0.91383 1.41602 1.19700 1.29201 0.49363 0.37532 0.43348 1.13103 0.86121 1.03230 0.90783 1.29064 1.32387 1.29669 0.42903 0.44918 0.42499 1.13104 0.86122 1.03164 0.91503 1.40591 1.12281 1.37585 0.49740 0.33891 0.47559 1.13104 0.86123 1.03071 0.91747 1.13292 1.36619 1.40733 0.34104 0.47632 0.49167 1.13280 0.85873 0.99684 0.93548 1.13598 1.24714 0.88882 0.37610 0.40692 0.17411 1.13281 0.85871 0.99980 0.92919 1.04270 0.97444 1.25109 0.32160 0.24453 0.36988 1.13277 0.85879 0.99429 0.93164 1.11317 1.16348 1.00773 0.30793 0.34149 0.31969 1.13273 0.85887 0.98440 0.94481 0.89980 1.27572 1.12054 0.19309 0.42892 0.39819 1.15906 0.83110 0.81087 0.78251 0.93816 1.03886 1.15378 0.08716 0.24065 0.43846 1.15965 0.83050 0.88866 0.67745 0.97955 0.97313 0.95703 0.28178 0.18236 0.10237 1.15964 0.83049 0.89087 0.65147 0.94647 0.99342 0.97270 0.08837 0.18701 0.25482 1.17438 0.81390 0.76845 0.32909 0.85833 0.90085 0.81054 -0.04182 0.01024 0.11073 1.17422 0.81389 0.75587 0.29633 0.87645 0.85537 0.87780 -0.16150 -0.16710 0.12077 1.17424 0.81390 0.75151 0.38547 0.92831 0.79077 0.89077 -0.12580 -0.04348 0.15754 1.17432 0.81395 0.75371 0.37517 0.81925 0.82936 0.93433 0.05873 0.11451 -0.09527 1.17419 0.81401 0.74687 0.39418 0.86875 0.91083 0.87552 -0.11019 -0.25262 0.11707 1.17444 0.81378 0.73682 0.81073 0.91455 0.80481 0.82664 0.19548 0.04135 0.22886 1.17435 0.81389 0.75327 0.64764 0.91755 0.92498 0.77961 0.19634 0.22308 0.18453 1.17429 0.81388 0.75469 0.43303 0.89827 0.86626 0.86230 -0.04047 0.11247 -0.09377 1.17440 0.81400 0.75956 0.53726 0.87646 0.81279 0.92162 0.10239 0.19871 0.10635 1.17485 0.81375 0.80962 0.35091 0.87909 0.70314 0.70941 0.10312 0.10636 0.08367 1.17435 0.81398 0.75109 0.58300 0.87565 0.81957 0.92967 0.13149 0.19150 0.04059 1.17487 0.81366 0.80914 0.39562 0.70379 0.69204 0.89008 0.08767 0.08108 0.10517 1.17439 0.81406 0.75782 0.53324 0.86379 0.80010 0.94813 0.04641 0.12451 0.12453 1.17449 0.81397 0.75043 0.66460 0.78715 0.81194 0.94007 0.03599 0.14740 -0.00929 0.45553 0.17733 0.49823 0.17297 0.50954 0.20818 0.50519 0.19775 0.50864 0.21817 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H 0.102961 -0.004288 -0.154251 -0.149214 -0.146051 -0.146772 -0.155404 -0.155903 -0.152922 -0.124748 -0.170973 -0.237074 -0.480596 -0.032495 0.024737 0.265321 0.557890 0.276782 0.221935 0.461395 -0.547436 -0.615238 0.219039 -0.303533 0.266089 -0.310860 0.246885 -0.186992 -0.116747 0.367139 0.328802 0.282280 0.297058 0.273185 0.00000 1.15767094e+00 -1.08768508e-01 1.24052904e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9425 -0.2765 3.1531 4.3217 -183.6029 -193.2762 -178.3044 0.3156 3.7460 -7.9436 1.4583 -8.2150 6.7567 0.3156 3.7460 -7.9436 51.2418 -36.1355 -40.0646 -17.8489 -37.8164 3.5976 3.1984 -39.7986 -0.9429 -9.6579 -11174.6388 -3254.4503 -2110.7881 -402.5389 -842.2291 -561.9355 -611.1854 -647.7587 -532.3821 -2270.2788 -2113.6854 -894.8535 -185.8241 -316.6678 -174.2625 0 -2518.7450067 6.699E-9 2.015E-5 1.084211,-6.1076689,5.023458,0.2346258,2.7850333,-5.9058882 C01 [X(C14H5Cl2F6N3O4)] 1.1576709 -0.1087685 1.240529 @ -0.000001359 -0.000001723 0.000006254 -0.000008612 -0.000007546 -0.000007291 -0.000000256 -0.000005659 0.000000912 0.000025970 -0.000009337 -0.000020375 0.000003217 -0.000004644 0.000004241 0.000000576 0.000000699 0.000001786 -0.000001326 0.000001157 -0.000000002 0.000029279 -0.000013038 0.000016317 0.000006286 -0.000015782 0.000044242 -0.000008945 -0.000025554 0.000014509 0.000011993 0.000002477 0.000003065 0.000074726 -0.000028406 0.000014820 0.000007670 0.000023659 -0.000007302 0.000014960 0.000048426 -0.000043114 -0.000097639 0.000027046 -0.000024030 -0.000017004 0.000008928 0.000000461 -0.000013462 -0.000023971 -0.000010315 0.000016024 -0.000000657 -0.000001243 0.000003620 -0.000013278 -0.000007245 0.000034473 -0.000006918 0.000009122 -0.000000546 0.000017010 0.000001813 -0.000005132 0.000002993 0.000004371 -0.000002757 -0.000002170 0.000017841 0.000012802 0.000004709 0.000004723 -0.000054694 0.000017273 0.000035432 -0.000009160 -0.000002750 -0.000000333 -0.000038073 0.000021001 -0.000032811 -0.000013395 -0.000010748 -0.000016079 0.000013251 0.000008450 -0.000003508 0.000014973 -0.000009175 0.000000581 -0.000004523 -0.000003831 -0.000000661 0.000002065 -0.000000147 -0.000001089 0.000001921 0.000002361 -0.000004418 0.000003078 -0.000000857 -0.000000677 459.0639191999999 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000179916 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H5Cl2F6N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 459.0639191999999 0 1 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22921.inp" -scrdir="/scratch/" chk=000179916-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 000179916 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000049 0.061945 0.019786 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.102956e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3328.4769175945 316 740 316 115 115 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.825405 0.000000 4.567348 11.907029 0.000000 3.163769 11.420387 2.263815 0.000000 3.153046 11.138930 2.263943 2.267754 0.000000 7.147200 5.247746 8.759508 9.145763 8.050018 0.000000 7.012802 6.180836 7.674530 8.350601 7.553460 2.266683 0.000000 5.112636 6.246257 6.539993 6.890463 5.854743 2.264416 2.265772 0.000000 3.595287 5.987584 6.850456 5.794195 6.253013 6.107890 5.824013 4.690799 0.000000 3.267726 5.620485 6.820333 6.069824 5.675528 4.590758 4.987233 3.224858 2.285204 0.000000 6.734755 10.172737 4.570565 5.927351 5.967839 7.047156 5.047426 5.421039 6.671023 6.960602 0.000000 6.854496 8.199619 6.182650 6.997340 7.042976 5.708486 3.571503 4.517425 5.657961 6.055439 2.272421 0.000000 5.247554 6.061105 6.406451 6.500381 6.471190 4.322780 2.969970 3.016353 3.360620 3.646983 4.208515 2.591200 0.000000 2.970831 6.053532 6.196992 5.383694 5.405202 5.180039 5.016869 3.563204 1.288261 1.281960 6.166897 5.293122 2.956872 0.000000 6.069862 8.907515 4.885991 5.846093 5.883062 6.066955 4.094458 4.456468 5.551728 5.868896 1.284296 1.313720 2.927726 5.067286 0.000000 4.128101 7.064011 5.085539 5.149090 5.137264 4.894804 3.670035 3.017631 3.148117 3.365462 3.701960 2.871745 1.373416 2.525621 2.550896 0.000000 2.761710 7.121745 4.861317 4.406948 4.392844 5.262186 4.601881 3.239981 2.359772 2.385790 4.799817 4.294846 2.490621 1.491579 3.804746 1.436403 0.000000 4.606389 8.420271 4.119442 4.701313 4.721173 5.715573 4.152026 3.759664 4.400852 4.633051 2.373859 2.394782 2.451263 3.807003 1.466534 1.448463 2.427415 0.000000 5.661694 4.620693 7.601305 7.470408 7.345972 3.752297 3.047839 3.056025 3.174289 3.236875 5.619821 3.835256 1.443220 2.878819 4.341320 2.547865 3.123971 3.830375 0.000000 2.805164 9.536531 2.413309 2.435993 2.435153 6.857836 5.921988 4.603249 4.507452 4.487059 4.109830 4.838036 4.281244 3.795515 3.747752 2.909004 2.452555 2.450823 5.334534 0.000000 1.798400 8.393406 3.755062 3.099923 3.081175 6.227210 5.623711 4.040573 3.260107 3.150600 4.974101 5.088616 3.769234 2.474211 4.272212 2.494869 1.400766 2.808788 4.515798 1.423717 0.000000 4.089363 9.520179 2.714519 3.490961 3.520410 6.616253 5.265293 4.467096 4.935909 5.063340 2.712012 3.635087 3.743075 4.281478 2.436836 2.497480 2.793728 1.407669 5.030174 1.398890 2.420389 0.000000 6.159168 4.091349 8.199318 8.206422 7.704297 2.427484 2.431154 2.442606 4.110172 3.353939 6.300572 4.578482 2.491149 3.524209 5.084580 3.420912 3.856155 4.611253 1.424723 5.981677 5.146398 5.734493 0.000000 6.170940 4.094990 8.480489 8.067021 8.242345 4.873891 4.346174 4.394137 2.975389 3.719987 6.561044 4.690928 2.467953 3.244013 5.283213 3.489836 3.857324 4.787363 1.410841 6.168717 5.234631 5.952607 2.448475 0.000000 3.160984 10.915184 1.411654 1.417100 1.414476 8.098582 7.263843 5.837201 5.711511 5.619000 4.991814 6.141028 5.787419 5.041581 4.940539 4.415835 3.848460 3.819919 6.823149 1.507210 2.569538 2.510395 7.413166 7.632665 0.000000 7.026423 2.778443 9.504396 9.357896 8.843462 2.739222 3.500077 3.537638 4.714822 3.893319 7.691338 5.874882 3.779382 4.306361 6.467459 4.737343 4.984671 5.993405 2.458789 7.233467 6.263299 7.092928 1.410534 2.829080 8.635350 0.000000 6.241646 5.289393 7.715237 8.064922 7.207265 1.406300 1.422892 1.420923 5.025595 3.833603 5.843778 4.434524 2.928320 4.132140 4.779736 3.531083 4.054262 4.394532 2.548040 5.723971 5.120932 5.395496 1.508311 3.835074 7.063158 2.516892 0.000000 7.040702 2.784930 9.751116 9.238262 9.320833 5.044733 5.028097 5.092361 3.766565 4.218514 7.907007 5.962638 3.765026 4.083337 6.625526 4.789311 4.988559 6.131663 2.452306 7.391996 6.339398 7.272780 2.831580 1.410702 8.827911 2.459056 4.339156 0.000000 7.409638 1.810271 10.189395 9.806022 9.569861 4.146099 4.667162 4.724741 4.548768 4.274360 8.379593 6.445785 4.251077 4.525349 7.109639 5.274191 5.441645 6.617551 2.810439 7.836599 6.766812 7.744102 2.427538 2.426347 9.255523 1.407283 3.805364 1.407601 0.000000 6.110509 6.571127 6.631492 6.995510 6.990578 4.627866 2.829315 3.538803 4.321453 4.676745 3.667091 1.697198 1.045729 3.987251 2.414636 2.011079 3.359135 2.513925 2.143665 4.747521 4.505450 3.918108 3.029430 3.049545 6.220285 4.297148 3.268659 4.311239 4.792036 0.000000 4.970916 10.498789 2.325604 3.717123 3.764944 7.358571 5.857286 5.275161 5.994629 6.140877 2.304886 3.894830 4.597937 5.373677 2.584784 3.468223 3.886107 2.148356 5.953220 2.167707 3.421851 1.092761 6.632527 6.892304 2.718593 8.019031 6.176846 8.237374 8.709505 4.578794 0.000000 6.154882 4.961021 8.300467 7.778203 8.250283 5.854262 5.067879 5.112605 2.815829 4.189751 6.401999 4.624374 2.675963 3.413138 5.169302 3.524314 3.902249 4.698668 2.164415 6.056872 5.196347 5.817092 3.435682 1.093135 7.487940 3.922170 4.709257 2.176269 3.421936 3.161403 6.719167 0.000000 7.623077 2.913540 10.091219 10.032558 9.304554 2.351294 3.738866 3.770382 5.632334 4.472972 8.348379 6.605833 4.663644 5.096845 7.177307 5.543301 5.747694 6.728273 3.450446 7.886627 6.939510 7.771933 2.176346 3.921597 9.233397 1.092538 2.721030 3.448002 2.178791 5.128040 8.668591 5.014696 0.000000 7.642402 2.921273 10.499124 9.832816 10.092983 6.104806 6.087802 6.159557 4.179677 4.962500 8.701309 6.748479 4.645665 4.757857 7.431659 5.622834 5.752384 6.947084 3.444101 8.141786 7.058815 8.061532 3.924731 2.180307 9.548859 3.447338 5.432207 1.093172 2.177698 5.153210 9.024986 2.516452 4.348059 0.000000 C14H5Cl2F6N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.0639191999999 AuxInfo=1/0/N:28,24,26,22,29,23,20,19,18,21,16,17,27,25,2,1,6,7,8,3,4,5,13,15,14,11,12,9,10/E:(17,18,19)(20,21,22)(26,27)(28,29)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,26.1,27.1,28.1,29.1/rA:34ClClFFFFFFO1O1O1O1NNNC3C3C3C3C3C3C3C3C3CC3CC3C3HHHHH/rB:;;;;;;;;;;;;s9s10;s11s12;s13;s14s16;s15s16;s13;;s1s17s20;s18s20;s19;s19;s3s4s5s20;s23;s6s7s8s23;s24;s2s26s28;s13;s22;s24;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2426175 0.0897611 0.0779849 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= 18528 NPrTT= 96763 LenC2= 14665 LenP2D= 45443. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 2.02D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 292 292 292 292 292 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2518.02252687458 -2518.24459413091 -0.222067256327 -2518.35777037931 -0.113176248399 -2513.70990021713 4.647870162177 -2517.39813454291 -3.688234325779 -2518.21177528832 -0.813640745409 -2518.44693904083 -0.235163752513 -2518.68257893050 -0.235639889673 -2518.72888221562 -0.046303285111 -2518.74315068767 -0.014268472056 -2518.74456116898 -0.001410481309 -2518.74500923385 -0.000448064868 -2518.74503206643 -0.000022832584 -2518.74504208035 -0.000010013913 -2518.74498694005 0.000055140298 -2518.74499028826 -0.000003348211 -2518.74497598732 0.000014300938 -2518.74499094309 -0.000014955765 -2518.74499190846 -0.000000965377 -2518.74499195899 -0.000000050524 -2518.74499196815 -0.000000009167 -2518.74499196832 -0.000000000166 -2518.74499196837 -0.000000000054 -2518.74499196837 -0.000000000002 -2518.74499197 24 2.509470132616e+03 -1.260330113571e+04 4.246609093528e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322486 IEndB= 322486 NGot= 939524096 MDV= 939318423 LenX= 939318423 LenY= 939218126 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523436 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= 690000000 NMat= 105 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.31D-14 1.00D-09 XBig12= 8.10D+02 1.12D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 1.20D+03 1.10D+01. 102 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 2.39D+00 2.33D-01. 102 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 5.64D-03 8.05D-03. 102 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 3.53D-06 1.53D-04. 48 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 4.26D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 1.13D-13 5.25D-08. 3 vectors produced by pass 7 Test12= 2.31D-14 1.00D-09 XBig12= 3.93D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 564 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 312.469 -31.122 224.661 -9.752 -11.496 151.072 605.268 -78.751 496.757 -24.854 -37.724 373.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6278.500S Sat Oct 7 02:43:43 2017 -100.76240 -100.73945 -24.33486 -24.33025 -24.32941 -24.32813 -24.32339 -24.32289 -18.85150 -18.85024 -18.83748 -18.83586 -14.25933 -14.24933 -14.08918 -10.18464 -10.18268 -10.05352 -10.04776 -10.02810 -10.02306 -10.01531 -10.01480 -9.99788 -9.99285 -9.98795 -9.97294 -9.96932 -9.96877 -9.24118 -9.21840 -7.06771 -7.05311 -7.05206 -7.04443 -7.03040 -7.02979 -1.21692 -1.21268 -1.16024 -1.14523 -1.14263 -1.13743 -1.13537 -1.13140 -1.00497 -0.99043 -0.94425 -0.88911 -0.86080 -0.83906 -0.81459 -0.79951 -0.78569 -0.76495 -0.73158 -0.70460 -0.68703 -0.68084 -0.66837 -0.61768 -0.61274 -0.60958 -0.58754 -0.56499 -0.55325 -0.55006 -0.54570 -0.54298 -0.53853 -0.52987 -0.52395 -0.51974 -0.51054 -0.50633 -0.49569 -0.49192 -0.48709 -0.48423 -0.46811 -0.45691 -0.44966 -0.44358 -0.43096 -0.41658 -0.41631 -0.41526 -0.41083 -0.40830 -0.40251 -0.40184 -0.38973 -0.38451 -0.38392 -0.38268 -0.38190 -0.37389 -0.37303 -0.37026 -0.36490 -0.35994 -0.33684 -0.33457 -0.32299 -0.31558 -0.30423 -0.30308 -0.30212 -0.30009 -0.29543 -0.28915 -0.28018 -0.27740 -0.26448 -0.25573 -0.17783 -0.17375 -0.11618 -0.11288 -0.10050 -0.09682 -0.07635 -0.05000 -0.00266 0.00068 0.00369 0.00818 0.01159 0.01810 0.02603 0.04134 0.05065 0.07081 0.07510 0.07862 0.10133 0.10601 0.11328 0.11992 0.12411 0.12807 0.13447 0.13966 0.14611 0.17238 0.18485 0.18931 0.19505 0.19675 0.20486 0.20736 0.21740 0.22039 0.22597 0.23055 0.24053 0.24718 0.25447 0.26208 0.26361 0.28051 0.28400 0.28889 0.29127 0.30511 0.30646 0.30906 0.31748 0.32286 0.32632 0.33224 0.33537 0.33877 0.34414 0.35074 0.35801 0.36008 0.37008 0.37469 0.37831 0.39250 0.39756 0.40039 0.41314 0.42164 0.42745 0.43726 0.45076 0.46506 0.48303 0.48791 0.49623 0.49878 0.50604 0.51139 0.51506 0.52283 0.54090 0.55548 0.56191 0.57708 0.58063 0.59347 0.59769 0.60254 0.61523 0.62588 0.63551 0.64687 0.65810 0.66571 0.67354 0.68593 0.69221 0.69745 0.70987 0.72090 0.73117 0.73689 0.74654 0.74924 0.75474 0.76414 0.77493 0.77538 0.78253 0.80748 0.81756 0.82304 0.83511 0.85688 0.86604 0.87454 0.89215 0.90096 0.91327 0.91759 0.92459 0.93615 0.94844 0.94899 0.95640 0.96233 0.98389 0.99551 1.01186 1.02623 1.03414 1.04381 1.05386 1.07107 1.07401 1.08839 1.10465 1.11900 1.13520 1.14217 1.15089 1.16995 1.18227 1.18888 1.21232 1.23645 1.30074 1.33242 1.36614 1.37410 1.42243 1.55853 1.56473 1.65934 1.66239 1.74550 1.76501 1.77562 1.85162 1.89572 2.17509 2.19103 5.84093 5.84157 5.86137 5.87334 5.87551 5.89214 8.78634 8.83000 22.14658 22.22966 22.36914 22.37210 22.48607 22.51457 22.53463 22.53863 22.60853 22.61763 22.63103 22.64411 22.72552 22.73291 31.28494 31.31886 31.51858 41.42068 41.45221 41.48173 41.52900 52.87929 52.88300 52.91505 52.93339 53.04146 53.04423 217.69041 217.74196 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C H H H H H 0.102892 -0.004319 -0.154261 -0.149219 -0.146066 -0.146790 -0.155423 -0.155900 -0.152934 -0.124715 -0.170987 -0.237115 -0.480704 -0.032506 0.024700 0.265242 0.557882 0.277057 0.221725 0.461157 -0.547350 -0.615069 0.219210 -0.303551 0.266184 -0.310873 0.246993 -0.187046 -0.116657 0.367175 0.328757 0.282276 0.297035 0.273201 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F F F F F F O O O O N N N C C C C C C C C C C C C C C 0.102892 -0.004319 -0.154261 -0.149219 -0.146066 -0.146790 -0.155423 -0.155900 -0.152934 -0.124715 -0.170987 -0.237115 -0.113529 -0.032506 0.024700 0.265242 0.557882 0.277057 0.221725 0.461157 -0.547350 -0.286313 0.219210 -0.021275 0.266184 -0.013839 0.246993 0.086155 -0.116657 0.00000 1.32825775e+00 -3.08117629e-01 -1.01574331e+00 3.12469196e+02 -3.11220697e+01 2.24661383e+02 -9.75216282e+00 -1.14955190e+01 1.51072427e+02 -3.8365 -0.8250 0.0007 0.0015 0.0019 3.3968 9.8374 22.5079 30.4195 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4896 22.3986 30.4034 42.0019 47.4548 50.0029 63.0178 71.4863 82.4080 111.4985 117.2062 123.9256 137.0858 138.9729 155.5853 169.8522 186.6046 197.4175 241.2782 255.5592 256.2396 279.5958 287.3525 310.8820 314.3407 331.0005 335.3492 357.0413 382.9829 396.4202 419.1818 425.1856 435.7275 443.1178 468.5990 494.8075 506.4252 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