Gaussian 09 GINC-KIMIK2064 CBGUSER 000125540 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 307.6211999999998 0 1 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20372.inp" -scrdir="/scratch/" chk=000125540.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000125540 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 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 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 R36 R37 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 18 20 20 21 21 17 8 13 9 14 33 19 34 22 35 8 9 12 23 10 24 11 15 16 13 14 25 26 27 17 18 20 28 21 29 19 19 30 22 31 22 32 1.7323 1.4366 1.3712 1.226 1.3622 0.9692 1.3637 0.9725 1.3611 0.9726 1.5396 1.5161 1.5286 1.0976 1.5181 1.1015 1.479 1.394 1.3942 1.398 1.3972 1.0952 1.094 1.0961 1.3952 1.3953 1.3949 1.0866 1.3948 1.0865 1.3951 1.3953 1.0877 1.3949 1.0867 1.3948 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A58 A59 A60 A61 8 14 19 22 8 8 8 9 9 12 2 2 2 7 7 10 3 3 7 8 8 15 9 9 13 7 7 7 25 25 26 2 2 11 4 4 11 10 10 20 10 10 21 1 1 13 14 14 19 5 5 17 15 15 22 16 16 22 6 6 20 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 13 33 34 35 9 12 23 12 23 23 7 10 24 10 24 24 7 11 11 15 16 16 13 14 14 25 26 27 26 27 27 11 17 17 11 18 18 20 28 28 21 29 29 13 19 19 19 30 30 17 18 18 22 31 31 22 32 32 20 21 21 112.8092 110.5671 109.2477 108.9115 107.7465 114.8083 108.9687 108.5169 107.3943 109.1534 111.3017 110.2338 106.3896 112.6012 109.3443 106.6702 122.4388 121.1684 116.3305 119.9562 119.9294 120.1144 119.2402 120.4427 120.2846 112.0393 111.301 110.6138 108.3371 107.1126 107.2212 123.3795 116.7431 119.8619 122.7022 117.709 119.5871 119.938 120.7498 119.3121 119.9381 121.3624 118.6984 120.5987 119.486 119.9128 120.2065 119.4793 120.3125 121.3819 118.4916 120.1265 120.008 119.2752 120.7168 120.0085 119.6645 120.327 119.9571 120.0498 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 8 8 33 33 34 34 35 35 9 9 9 12 12 12 23 23 23 8 8 12 12 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 3 3 7 7 8 8 16 16 8 8 15 15 9 9 14 14 9 9 13 13 2 2 11 11 4 4 11 11 10 10 28 28 10 10 29 29 1 1 13 13 14 14 30 30 15 15 31 31 16 16 32 32 2 2 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 8 8 8 13 13 14 14 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 7 10 24 11 17 11 18 17 18 20 21 2 10 24 2 10 24 2 10 24 3 11 3 11 3 11 25 26 27 25 26 27 25 26 27 15 16 15 16 15 16 13 14 13 14 20 28 20 28 21 29 21 29 2 17 2 17 4 18 4 18 1 19 1 19 19 30 19 30 22 31 22 31 22 32 22 32 5 18 5 18 5 17 5 17 6 21 6 21 6 20 6 20 56.8087 -177.5048 -62.2218 -25.1992 156.2418 4.4399 -176.0343 -179.9919 -0.0467 -0.0426 -179.9846 -59.585 176.0537 57.6644 61.4315 -62.9298 178.681 -175.8106 59.8281 -58.5612 -150.6659 32.1754 84.4591 -92.6995 -33.4139 149.4274 -53.2465 68.2292 -172.6817 67.3469 -171.1773 -52.0882 -175.905 -54.4292 64.6598 145.8182 -34.1359 -89.2346 90.8112 30.7122 -149.2419 179.6451 -2.4215 -3.1574 174.776 -179.9546 0.1896 -0.0005 -179.8563 179.9643 -0.4124 0.0102 179.6335 -2.2205 176.2957 179.8428 -1.6411 2.2819 -177.2354 -179.8063 0.6763 -0.4199 -179.8447 -179.0324 1.5428 -179.1578 0.3736 0.3834 179.9148 -0.0017 -179.9563 179.8562 -0.0984 -0.0177 179.8997 -179.651 0.2663 0.0236 -179.9207 179.4549 -0.4895 179.5764 -0.4777 0.0489 179.9948 -179.9478 -0.0058 0.0061 179.9481 179.9575 0.0155 0.0407 -179.9013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 210 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 11301 LenP2D= 36258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 1.81D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00386 0.00706 0.01288 0.01509 0.01750 0.01867 0.02099 0.02129 0.02150 0.02151 0.02152 0.02153 0.02156 0.02157 0.02158 0.02159 0.02161 0.02163 0.02165 0.02166 0.02167 0.02198 0.02207 0.02877 0.04316 0.04609 0.04942 0.05563 0.05648 0.05700 0.06034 0.08580 0.09214 0.13234 0.15033 0.15813 0.15895 0.15991 0.15999 0.16002 0.16008 0.16009 0.16020 0.16093 0.16806 0.18724 0.18962 0.21512 0.21654 0.21836 0.22354 0.23409 0.23950 0.24493 0.24905 0.24992 0.25060 0.25092 0.25375 0.26730 0.27316 0.29596 0.30210 0.31046 0.31477 0.33227 0.33598 0.34025 0.34124 0.34239 0.34347 0.34696 0.35109 0.35199 0.35212 0.35257 0.35508 0.39346 0.40035 0.42234 0.42354 0.42753 0.44999 0.45636 0.46295 0.46366 0.46465 0.46619 0.46812 0.49214 0.49942 0.52507 0.52805 0.52915 0.53600 0.62305 0.74402 0.85547 RFO step: Lambda=-1.19955135D-07. 1 2 3 0.00206081 0.00000250 0.00000000 0.00000155 0.00000001 0.00000001 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 R36 R37 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 A58 A59 A60 A61 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.40475 2.83059 2.62461 2.44535 2.59248 1.96136 2.62652 1.87094 2.65455 1.86960 2.93889 2.88151 2.93214 2.08993 2.86429 2.09993 2.74297 2.67484 2.67888 2.71268 2.72398 2.08666 2.08472 2.08462 2.65479 2.65814 2.66604 2.07362 2.66103 2.06624 2.68999 2.67278 2.06879 2.67643 2.07425 2.67176 2.06700 2.01109 1.87149 1.93775 1.93880 1.89862 1.98129 1.88860 1.91165 1.88102 1.90005 1.92029 1.87540 1.85638 1.99763 1.88740 1.92180 2.11261 2.12265 2.04650 2.07771 2.13030 2.07488 2.10564 2.09782 2.07657 1.94194 1.92314 1.91942 1.88792 1.89505 1.89535 2.11917 2.06218 2.10176 2.09706 2.08511 2.10085 2.11102 2.09554 2.07661 2.10750 2.08218 2.09325 2.10050 2.09791 2.08462 2.08533 2.07727 2.12051 2.03600 2.13029 2.11683 2.08416 2.09531 2.10366 2.08994 2.11792 2.07531 2.14554 2.03885 2.09878 0.90476 3.08996 -1.13546 -0.34579 2.80849 -0.02210 3.10010 -3.12557 0.00390 -0.00854 3.12633 -1.00231 -3.11578 1.01845 1.13074 -0.98273 -3.13168 -3.04135 1.12837 -1.02059 -2.60602 0.59198 1.50246 -1.58272 -0.56214 2.63586 -0.99785 1.09611 -3.09827 1.12797 -3.06126 -0.97246 -3.10249 -1.00853 1.08027 2.77058 -0.39721 -1.37457 1.74083 0.75572 -2.41206 -3.13495 -0.07942 -0.05011 3.00542 3.10221 -0.04535 -0.01403 3.12159 -3.10776 0.05781 0.00768 -3.10993 -0.10270 3.02592 3.12392 -0.03064 0.08212 -3.03990 3.13907 0.01705 -0.01097 -3.13328 -3.14001 0.02086 -3.11611 0.01252 0.00604 3.13467 0.00930 3.14009 -3.12639 0.00441 0.00328 -3.13210 3.12074 -0.01465 0.01006 -3.11951 3.13240 0.00284 3.13795 -0.01632 0.00966 3.13857 3.13657 0.00192 0.00583 -3.12882 3.13998 -0.00814 -0.00767 3.12739 0.00000 0.00005 0.00001 -0.00002 0.00004 -0.00016 -0.00001 -0.00001 0.00006 -0.00001 -0.00001 -0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00008 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00005 -0.00002 -0.00001 -0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00007 -0.00010 0.00017 0.00000 -0.00011 0.00011 0.00000 -0.00019 0.00019 0.00012 0.00004 -0.00016 -0.00008 -0.00001 0.00009 -0.00001 0.00011 -0.00010 -0.00007 -0.00003 0.00010 0.00020 -0.00005 0.00008 -0.00018 -0.00014 -0.00010 -0.00016 -0.00027 -0.00029 0.00029 0.00033 -0.00012 0.00005 -0.00002 -0.00009 0.00008 0.00001 -0.00015 0.00002 -0.00005 -0.00016 -0.00006 0.00000 0.00011 -0.00017 -0.00006 -0.00021 -0.00025 -0.00025 -0.00028 -0.00032 -0.00031 -0.00011 -0.00015 -0.00015 0.00339 0.00357 0.00328 0.00345 0.00332 0.00349 0.00014 0.00014 0.00004 0.00004 0.00032 0.00023 0.00015 0.00006 -0.00017 -0.00038 0.00001 -0.00020 0.00008 0.00003 0.00007 0.00002 -0.00007 0.00000 -0.00006 0.00001 -0.00006 -0.00009 -0.00002 -0.00005 0.00006 0.00006 0.00000 -0.00001 -0.00022 -0.00015 -0.00013 -0.00005 -0.00010 -0.00009 0.00011 0.00011 0.00001 0.00002 0.00004 0.00006 -0.00001 -0.00003 0.00000 -0.00002 0.00018 0.00013 0.00010 0.00006 -0.00002 0.00002 -0.00002 0.00002 3.40483 2.83050 2.62474 2.44527 2.59265 1.96080 2.62654 1.87093 2.65477 1.86960 2.93891 2.88139 2.93213 2.08990 2.86427 2.09994 2.74302 2.67479 2.67889 2.71270 2.72375 2.08662 2.08470 2.08459 2.65463 2.65816 2.66604 2.07361 2.66097 2.06621 2.68996 2.67269 2.06876 2.67633 2.07420 2.67172 2.06698 2.01099 1.87165 1.93769 1.93871 1.89859 1.98110 1.88859 1.91178 1.88107 1.90011 1.92033 1.87535 1.85642 1.99744 1.88746 1.92191 2.11264 2.12263 2.04650 2.07768 2.13027 2.07494 2.10566 2.09799 2.07639 1.94190 1.92308 1.91943 1.88794 1.89510 1.89538 2.11913 2.06215 2.10183 2.09717 2.08483 2.10102 2.11101 2.09551 2.07665 2.10743 2.08208 2.09343 2.10050 2.09780 2.08473 2.08534 2.07708 2.12069 2.03612 2.13033 2.11666 2.08409 2.09530 2.10375 2.08993 2.11803 2.07521 2.14547 2.03882 2.09888 0.90495 3.08991 -1.13538 -0.34597 2.80835 -0.02220 3.09994 -3.12584 0.00361 -0.00826 3.12666 -1.00243 -3.11573 1.01843 1.13065 -0.98265 -3.13167 -3.04150 1.12839 -1.02064 -2.60618 0.59193 1.50246 -1.58262 -0.56231 2.63580 -0.99805 1.09586 -3.09852 1.12769 -3.06158 -0.97277 -3.10260 -1.00868 1.08012 2.77397 -0.39364 -1.37129 1.74428 0.75904 -2.40857 -3.13480 -0.07928 -0.05007 3.00545 3.10254 -0.04512 -0.01387 3.12165 -3.10793 0.05744 0.00769 -3.11013 -0.10262 3.02595 3.12399 -0.03062 0.08205 -3.03990 3.13901 0.01706 -0.01103 -3.13338 -3.14003 0.02081 -3.11605 0.01257 0.00604 3.13466 0.00907 3.13995 -3.12652 0.00435 0.00318 -3.13220 3.12085 -0.01453 0.01006 -3.11949 3.13244 0.00289 3.13794 -0.01635 0.00965 3.13855 3.13675 0.00205 0.00593 -3.12877 3.13996 -0.00811 -0.00769 3.12742 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000163 0.000019 0.008258 0.002061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.456985e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 3 4 4 5 5 6 6 7 7 7 7 8 8 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 18 20 20 21 21 17 8 13 9 14 33 19 34 22 35 8 9 12 23 10 24 11 15 16 13 14 25 26 27 17 18 20 28 21 29 19 19 30 22 31 22 32 1.8017 1.4979 1.3889 1.294 1.3719 1.0379 1.3899 0.9901 1.4047 0.9894 1.5552 1.5248 1.5516 1.1059 1.5157 1.1112 1.4515 1.4155 1.4176 1.4355 1.4415 1.1042 1.1032 1.1031 1.4049 1.4066 1.4108 1.0973 1.4082 1.0934 1.4235 1.4144 1.0948 1.4163 1.0976 1.4138 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-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 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 A58 A59 A60 A61 8 14 19 22 8 8 8 9 9 12 2 2 2 7 7 10 3 3 7 8 8 15 9 9 13 7 7 7 25 25 26 2 2 11 4 4 11 10 10 20 10 10 21 1 1 13 14 14 19 5 5 17 15 15 22 16 16 22 6 6 20 2 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 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 13 33 34 35 9 12 23 12 23 23 7 10 24 10 24 24 7 11 11 15 16 16 13 14 14 25 26 27 26 27 27 11 17 17 11 18 18 20 28 28 21 29 29 13 19 19 19 30 30 17 18 18 22 31 31 22 32 32 20 21 21 115.2272 107.2287 111.025 111.0853 108.7827 113.5194 108.2089 109.5296 107.7744 108.8651 110.0246 107.4526 106.363 114.4557 108.1398 110.1109 121.0439 121.619 117.2555 119.0442 122.0572 118.882 120.6442 120.1965 118.9788 111.2652 110.1878 109.9748 108.1699 108.5781 108.5955 121.4197 118.1543 120.4219 120.1525 119.4681 120.37 120.9523 120.0657 118.9811 120.7511 119.3 119.9346 120.3495 120.2014 119.4398 119.4809 119.0188 121.496 116.6543 122.0568 121.2852 119.4136 120.0524 120.5311 119.7448 121.3479 118.9063 122.9304 116.8173 120.2512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 13 13 13 8 8 33 33 34 34 35 35 9 9 9 12 12 12 23 23 23 8 8 12 12 23 23 8 8 8 9 9 9 23 23 23 2 2 7 7 24 24 3 3 7 7 8 8 16 16 8 8 15 15 9 9 14 14 9 9 13 13 2 2 11 11 4 4 11 11 10 10 28 28 10 10 29 29 1 1 13 13 14 14 30 30 15 15 31 31 16 16 32 2 2 2 2 2 4 4 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 8 8 8 13 13 14 14 19 19 22 22 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 7 10 24 11 17 11 18 17 18 20 21 2 10 24 2 10 24 2 10 24 3 11 3 11 3 11 25 26 27 25 26 27 25 26 27 15 16 15 16 15 16 13 14 13 14 20 28 20 28 21 29 21 29 2 17 2 17 4 18 4 18 1 19 1 19 19 30 19 30 22 31 22 31 22 32 22 32 5 18 5 18 5 17 5 17 6 21 6 21 6 20 6 51.8388 177.0415 -65.0569 -19.8123 160.9145 -1.266 177.6226 -179.082 0.2234 -0.4894 179.1257 -57.4283 -178.5213 58.3528 64.7869 -56.3061 -179.432 -174.2564 64.6506 -58.4753 -149.3137 33.9181 86.0847 -90.6835 -32.2084 151.0234 -57.1723 62.8025 -177.518 64.6278 -175.3974 -55.7178 -177.7596 -57.7848 61.8948 158.7425 -22.7582 -78.757 99.7424 43.2997 -138.201 -179.6192 -4.5505 -2.8709 172.1978 177.7438 -2.5984 -0.8037 178.8542 -178.0616 3.3125 0.44 -178.1859 -5.8845 173.3724 178.9876 -1.7555 4.7049 -174.1736 179.8552 0.9768 -0.6284 -179.524 -179.9092 1.1953 -178.54 0.7171 0.3461 179.6032 0.5328 179.914 -179.1287 0.2525 0.1878 -179.4564 178.805 -0.8392 0.5764 -178.7348 179.4736 0.1624 179.7914 -0.935 0.5533 179.8269 179.7121 0.1098 0.3339 -179.2684 179.9077 -0.4663 -0.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 307.6211999999998 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.906311 0.000000 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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6.382487 8.927912 10.768227 10.911995 0.000000 5.389583 2.501525 2.456566 4.381653 6.490434 6.522939 0.000000 4.436962 1.497882 3.668295 5.082631 6.069814 5.752983 1.555193 0.000000 5.291687 2.902752 1.294025 2.863203 5.667274 7.993151 1.524831 2.504162 0.000000 5.074116 2.429586 4.964143 6.574264 7.201868 4.237807 2.582201 1.515718 3.888242 0.000000 4.129557 2.463393 2.398100 2.438550 4.220263 8.487780 2.541504 2.813803 1.451520 4.289206 0.000000 5.725291 3.085514 3.239592 5.045992 6.913944 6.430994 1.551620 2.598474 2.512863 3.098441 3.344133 0.000000 2.788839 1.388885 3.694605 3.734965 3.684169 7.763115 2.884755 2.438445 2.508310 3.711068 1.435488 3.532588 0.000000 4.647402 3.761797 2.860088 1.371882 3.723165 9.923321 3.873080 4.239659 2.507883 5.723668 1.441469 4.551443 2.478602 0.000000 6.347917 3.728655 5.519386 7.398186 8.430163 3.748513 3.310016 2.526676 4.653467 1.415463 5.293767 3.961997 4.914652 6.702586 0.000000 4.853367 2.775459 5.953834 7.373795 7.317535 3.697784 3.535923 2.566690 4.804862 1.417604 4.995481 3.506939 4.142828 6.394630 2.439571 0.000000 1.801715 2.396650 4.859614 4.217681 2.394414 8.622258 4.281674 3.712080 3.790203 4.814206 2.465066 4.773242 1.404852 2.845910 6.064644 4.996381 0.000000 4.127834 4.236994 4.264168 2.399847 2.453369 10.606480 5.002884 5.077887 3.792896 6.491006 2.471168 5.575345 2.848498 1.406625 7.582505 6.976906 2.473414 0.000000 2.802280 3.699870 5.075849 3.687499 1.389895 10.018670 5.155768 4.859464 4.279083 6.105150 2.831503 5.654863 2.442483 2.436643 7.304451 6.375508 1.423479 1.414372 0.000000 7.257569 4.864270 6.838559 8.775353 9.580551 2.478360 4.574798 3.834128 5.993518 2.459281 6.632511 4.935185 6.148631 8.057474 1.410807 2.826014 7.215744 8.894973 8.522235 0.000000 5.980030 4.169713 7.195114 8.752625 8.606879 2.400872 4.740828 3.857204 6.110992 2.456394 6.392706 4.576788 5.543330 7.798817 2.821455 1.408157 6.334061 8.378023 7.731584 2.454067 0.000000 7.094468 5.035437 7.575877 9.375743 9.654697 1.404728 5.163134 4.349396 6.613228 2.834467 7.097072 5.189869 6.406397 8.533699 2.441086 2.440769 7.326254 9.241740 8.704739 1.416304 1.413833 0.000000 6.382738 3.442714 2.600413 4.901323 7.469443 6.452171 1.105943 2.171783 2.139584 2.856278 3.396831 2.177232 3.881128 4.622085 3.087787 4.005563 5.285837 5.852191 6.116810 4.316195 5.017528 5.141304 0.000000 4.685278 2.101511 3.728719 5.005159 6.116797 6.233255 2.174757 1.111237 2.705870 2.165760 2.937711 3.534983 2.712831 4.226945 2.724486 3.380119 3.893477 5.060777 4.919606 4.100277 4.560510 4.845763 2.471148 0.000000 4.987327 2.760188 3.701269 4.979846 6.183229 6.730977 2.206717 2.849604 2.813805 3.407271 3.166795 1.104213 3.094390 4.292799 4.537145 3.483035 4.131884 5.098996 5.018815 5.474169 4.633179 5.508827 3.104999 3.858070 0.000000 6.203801 3.528822 4.186896 6.124105 7.741500 5.508027 2.192252 2.876345 3.473824 2.798189 4.314326 1.103186 4.293968 5.594558 3.491706 3.019750 5.508520 6.577705 6.530398 4.214840 3.832914 4.355477 2.501146 3.865108 1.787745 0.000000 6.582627 4.052662 3.007010 4.926620 7.422177 7.275556 2.189487 3.544041 2.721489 4.122625 3.733442 1.103134 4.248026 4.712945 4.823704 4.577291 5.459863 5.836772 6.139909 5.769902 5.566290 6.091276 2.524657 4.350082 1.792304 1.791666 0.000000 6.812556 4.112765 5.161986 7.121677 8.620606 4.638925 3.299560 2.727507 4.471135 2.182639 5.240209 4.254635 5.098383 6.572836 1.097310 3.438292 6.314606 7.550667 7.435092 2.166711 3.918645 3.430896 2.802622 2.560672 4.969569 3.955773 4.974994 0.000000 4.055946 2.402871 5.950702 7.064203 6.550057 4.570788 3.683826 2.777730 4.736413 2.173071 4.675291 3.467020 3.662494 5.987625 3.429027 1.093405 4.321702 6.412345 5.697742 3.919230 2.171425 3.432316 4.402757 3.683559 3.099548 3.189676 4.539260 4.341049 0.000000 4.996883 5.331741 4.916521 2.623337 2.734984 11.699452 5.976643 6.140105 4.665366 7.571576 3.457505 6.520071 3.943221 2.161270 8.636287 8.068833 3.471431 1.094754 2.194724 9.963890 9.469848 10.332624 6.772935 6.075485 6.050450 7.555420 6.669859 8.555401 7.489811 0.000000 8.260087 5.842467 7.446341 9.489761 10.529292 2.747505 5.338506 4.704578 6.722428 3.451212 7.459946 5.776181 7.077271 8.860705 2.178581 3.923627 8.175869 9.756348 9.449323 1.097644 3.451130 2.188659 4.892279 4.813263 6.420047 5.045745 6.513083 2.492192 5.016782 10.806699 0.000000 6.202870 4.813620 8.035386 9.471578 8.935530 2.593272 5.602701 4.750556 6.923394 3.454532 7.097392 5.240561 6.145708 8.460001 3.915043 2.186759 6.777348 8.928878 8.175808 3.436738 1.093810 2.165734 5.971652 5.509981 5.129877 4.483372 6.204367 5.012114 2.522889 10.009298 4.343922 0.000000 6.410201 4.794594 1.614201 1.037906 5.654394 10.259115 3.762225 4.687634 2.270064 6.132523 2.416974 4.462763 3.845222 1.950072 6.834963 7.029531 4.633924 3.245214 4.386071 8.200256 8.362630 8.878095 4.121498 4.632237 4.602008 5.512230 4.239740 6.494485 6.843293 3.626571 8.856546 9.139554 0.000000 3.959995 5.620234 6.746084 4.828508 0.990060 11.836792 7.106522 6.821178 6.123618 8.033986 4.695261 7.542437 4.412277 3.906722 9.234714 8.217999 3.241236 2.510856 1.974698 10.430021 9.531422 10.558807 8.051456 6.818780 6.838592 8.435929 7.944773 9.357043 7.464869 2.368041 11.358947 9.881592 5.739782 0.000000 8.984672 6.995519 9.258542 11.208844 11.600422 0.989352 6.927758 6.207433 8.403101 4.715597 8.994091 6.947627 8.359431 10.432597 3.942795 4.423753 9.283911 11.183919 10.662912 2.544506 3.244420 1.987973 6.708133 6.571397 7.367767 6.020355 7.736832 4.660992 5.379491 12.271387 2.391432 3.566079 10.644899 12.509721 0.000000 0.4486161 0.1526084 0.1195975 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 13203 NPrTT= 67661 LenC2= 11255 LenP2D= 35960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 245 245 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1451.98602745500 -1452.03226202976 -0.046234574765 -1452.24101925953 -0.208757229762 -1452.26757468089 -0.026555421367 -1452.33940337650 -0.071828695607 -1452.34230182916 -0.002898452664 -1452.34279052784 -0.000488698674 -1452.34284354003 -0.000053012194 -1452.34284875561 -0.000005215575 -1452.34288990408 -0.000041148473 -1452.34289833272 -0.000008428637 -1452.34289543913 0.000002893586 -1452.34289883406 -0.000003394930 -1452.34289893060 -0.000000096543 -1452.34289893200 -0.000000001393 -1452.34289893212 -0.000000000121 -1452.34289893213 -0.000000000011 -1452.34289893 17 1.448002559384e+03 -7.237780667240e+03 2.424845935102e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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. 5.06612848e-01 -5.70320910e-01 6.42394496e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014908902 0.031902005 -0.002507617 0.002192116 0.014759003 -0.010670633 -0.026990153 -0.072944195 0.006385709 -0.031006570 0.012408596 0.002229458 0.008787714 0.025815751 -0.001770606 0.023429100 0.013415843 -0.015967731 -0.005241988 -0.001127964 0.004787547 0.029371906 -0.016710975 0.012843098 0.014121210 0.065634119 -0.003885193 -0.027224816 0.000930628 -0.002030043 0.030401286 -0.027751792 0.001250950 0.001889552 -0.001255349 -0.007720023 -0.008834307 0.020583654 -0.004467714 -0.021367391 0.005896399 0.002274514 0.001170307 -0.003384703 0.005887575 0.005140652 0.004170222 -0.008950200 -0.001552964 -0.004063638 -0.000082321 -0.006526350 -0.010235347 0.000500944 -0.007623550 -0.015602726 -0.000160347 -0.003990004 -0.008405509 0.010225722 0.001379025 0.007958208 -0.013374778 -0.012571683 -0.003560449 0.002690805 0.003263190 -0.003139855 0.002481498 -0.003774136 -0.004886043 0.006371367 -0.002027762 0.005793306 -0.002038751 0.006086306 0.001500644 -0.000623077 -0.002157989 -0.005291297 -0.000399085 -0.003178259 -0.002675232 0.005427032 -0.005325688 0.002023955 -0.001115083 -0.005210385 -0.002842903 0.000694800 0.005898365 -0.002114631 0.005400825 0.004538708 0.002679440 -0.002889866 0.025127454 -0.025438416 -0.002117968 -0.015728688 -0.000223666 0.001423783 0.012626888 -0.003817081 0.009895412 0.072944195 0.014937166 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1452.36802991532 -1452.36811044167 -0.000080526348 -1452.36811010903 0.000000332647 -1452.36811069855 -0.000000589528 -1452.36811088271 -0.000000184155 -1452.36811089957 -0.000000016857 -1452.36811090046 -0.000000000893 -1452.36811090055 -0.000000000089 -1452.36811090058 -0.000000000031 -1452.36811090 9 1.446469776029e+03 -7.182042127648e+03 2.397977695753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 215216 IEndB= 215216 NGot= 402653184 MDV= 402519379 LenX= 402519379 LenY= 402454422 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.706906 -18.822687 -18.818808 -18.802266 -18.789877 -18.776408 -10.008324 -10.006433 -10.001915 -9.997355 -9.987977 -9.979402 -9.971369 -9.936845 -9.936506 -9.925921 -9.924914 -9.924318 -9.922577 -9.915887 -9.913144 -9.901649 -9.185537 -7.012065 -6.997394 -6.996597 -1.005524 -1.001391 -0.987500 -0.980108 -0.955067 -0.818466 -0.794026 -0.776200 -0.756240 -0.723626 -0.693162 -0.690416 -0.680894 -0.644813 -0.612799 -0.602167 -0.576451 -0.566034 -0.548809 -0.527722 -0.513428 -0.504943 -0.499627 -0.462706 -0.461177 -0.454481 -0.448025 -0.426855 -0.422647 -0.410750 -0.405300 -0.397700 -0.391490 -0.388540 -0.382505 -0.378939 -0.366148 -0.361372 -0.356223 -0.348877 -0.336604 -0.335811 -0.333189 -0.329450 -0.324475 -0.317792 -0.307862 -0.299008 -0.296022 -0.286725 -0.266587 -0.256301 -0.240135 -0.229147 -0.225358 -0.205936 -0.203254 -0.106803 -0.052517 -0.046109 -0.039509 -0.027476 -0.016073 0.016370 0.023408 0.035776 0.074875 0.075272 0.082903 0.089815 0.098717 0.105927 0.112240 0.121300 0.129171 0.132556 0.139681 0.143186 0.151380 0.155125 0.162518 0.167152 0.171695 0.176213 0.191281 0.197852 0.203670 0.210841 0.212614 0.223226 0.223359 0.236889 0.241043 0.255600 0.260967 0.272556 0.279195 0.285798 0.290243 0.295683 0.302929 0.305602 0.314573 0.321126 0.329402 0.330639 0.334848 0.340256 0.342732 0.356661 0.362118 0.368884 0.371195 0.373706 0.380541 0.387249 0.390214 0.396133 0.398284 0.407441 0.411553 0.412557 0.413984 0.427755 0.443132 0.451204 0.453309 0.455029 0.469064 0.478087 0.494339 0.500673 0.509124 0.509703 0.526630 0.536139 0.542472 0.547995 0.557434 0.576434 0.586479 0.600204 0.616850 0.638145 0.640370 0.649833 0.660896 0.667774 0.676695 0.691436 0.694246 0.709537 0.721979 0.725605 0.734036 0.747021 0.749348 0.788182 0.806517 0.808979 0.822329 0.844075 0.860510 0.869691 0.884759 0.897415 0.909924 0.920809 0.946392 0.961936 0.969313 0.986392 0.990619 1.001662 1.020592 1.033402 1.035381 1.049009 1.049839 1.074743 1.077630 1.081200 1.109030 1.112959 1.123402 1.150212 1.162152 1.174302 1.180478 1.192212 1.253811 1.266312 1.291462 1.339833 1.389060 1.392409 1.470060 1.652116 1.688430 1.712329 1.760298 1.842872 5.880227 5.911430 5.918460 8.857959 22.240431 22.346269 22.488300 22.513439 22.534968 22.557562 22.565746 22.586978 22.615268 22.648272 22.660432 22.674674 22.691800 22.698841 22.766678 22.770181 41.481773 41.509209 41.530457 41.539201 41.570431 217.765418 137.016920 29.116420 29.115325 29.116899 29.115875 29.117252 15.956493 15.955201 15.954261 15.955596 15.958386 15.957383 15.953985 15.951159 15.955705 15.953822 15.952876 15.954853 15.954751 15.954497 15.954468 15.956426 21.398704 20.478674 20.498234 20.498980 2.562221 2.486409 2.471818 2.582825 2.695208 1.929777 1.579861 2.178673 1.771886 1.779770 1.633059 1.711493 2.143878 1.641117 1.802943 1.522169 1.553248 1.808708 1.696070 1.975507 1.533311 1.549265 1.398541 1.456271 1.591069 1.811766 1.553721 1.258844 1.526546 1.632074 1.255585 1.568682 2.006955 1.285063 1.713154 1.562342 1.315562 1.755450 1.574185 1.518358 2.061841 1.554988 1.698425 1.762972 1.959846 1.781694 1.914056 1.812546 1.902613 2.038580 2.466676 2.087183 1.149709 2.382590 1.843741 1.712911 1.957985 2.054484 1.404249 1.752424 1.745415 2.642865 1.949130 1.560360 1.484893 2.363550 1.596176 1.794340 1.525591 1.711138 1.633219 1.490205 1.409362 1.648805 2.015800 1.732689 1.456025 1.354948 1.461692 1.779960 1.663180 1.460451 1.746260 2.188153 1.576551 1.932269 1.753348 1.399488 1.379655 1.791955 1.708350 1.340828 1.295949 2.028434 1.369178 1.501267 1.731685 1.533594 1.568425 1.702744 1.405578 1.449858 1.782801 1.580840 1.669922 1.963786 1.521611 1.888753 1.916406 2.170112 1.770126 1.808562 2.087738 2.134192 1.684685 2.220342 2.341197 2.185165 2.124712 1.917861 1.727516 2.043346 2.156501 2.116835 2.325446 1.891532 2.121727 2.157367 1.967475 1.995201 1.970701 2.109838 1.952775 1.866344 2.549667 2.508566 2.158591 2.605114 1.876912 2.503127 2.517072 2.663167 3.323400 2.360492 2.683566 2.659522 2.593333 2.119358 2.795672 2.612726 2.577436 2.520687 2.447114 2.579677 2.748157 2.472950 2.412144 2.600179 2.427450 2.403734 2.586963 2.963386 2.849232 2.908272 2.760478 2.815269 2.753860 2.665859 2.831319 2.964367 2.846263 2.801195 2.821218 2.980081 2.841291 2.792728 2.999032 2.886335 2.909291 2.957744 2.833922 2.959614 2.796531 2.888567 2.895663 2.739258 3.147519 2.840256 2.855482 2.871754 3.363307 2.935666 2.813375 2.947637 3.048737 3.012818 2.990356 5.159430 5.110628 5.061870 5.152673 5.457502 16.516185 16.583483 16.508084 34.885572 57.410037 57.406901 57.413768 57.409504 57.406782 57.404519 57.408370 57.406312 57.397480 57.387109 57.396342 57.396012 57.395390 57.397125 57.384290 57.384502 105.846474 105.845657 105.841962 105.846032 105.840117 561.985716 1.446469776029D+03 PT6201.800S Sun Jul 2 09:12:37 2017 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 35 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.053427 -0.232268 -0.249814 -0.390388 -0.387828 -0.406790 -0.211823 -0.241132 0.174234 0.478131 0.015613 -0.748339 0.449595 0.151999 -0.434327 -0.342844 -0.717390 -0.636090 0.568263 -0.433347 -0.374367 0.313814 0.269962 0.243151 0.235369 0.255578 0.250603 0.240382 0.260962 0.253907 0.222930 0.256043 0.386510 0.370654 0.355619 0.00000 -18.77641 -10.00832 -10.00643 -10.00191 -9.99735 -9.98798 -9.97940 -9.97137 -9.93684 -9.93651 -9.92592 -9.92491 -9.92432 -9.92258 -9.91589 -9.91314 -9.90165 -9.18554 -7.01207 -6.99739 -6.99660 -1.00552 -1.00139 -0.98750 -0.98011 -0.95507 -0.81847 -0.79403 -0.77620 -0.75624 -0.72363 -0.69316 -0.69042 -0.68089 -0.64481 -0.61280 -0.60217 -0.57645 -0.56603 -0.54881 -0.52772 -0.51343 -0.50494 -0.49963 -0.46271 -0.46118 -0.45448 -0.44803 -0.42686 -0.42265 -0.41075 -0.40530 -0.39770 -0.39149 -0.38854 -0.38251 -0.37894 -0.36615 -0.36137 -0.35622 -0.34888 -0.33660 -0.33581 -0.33319 -0.32945 -0.32447 -0.31779 -0.30786 -0.29901 -0.29602 -0.28672 -0.26659 -0.25630 -0.24013 -0.22915 -0.22536 -0.20594 -0.20325 -0.10680 -0.05252 -0.04611 -0.03951 -0.02748 -0.01607 0.01637 0.02341 0.03578 0.07488 0.07527 0.08290 0.08981 0.09872 0.10593 0.11224 0.12130 0.12917 0.13256 0.13968 0.14319 0.15138 0.15513 0.16252 0.16715 0.17170 0.17621 0.19128 0.19785 0.20367 0.21084 0.21261 0.22323 0.22336 0.23689 0.24104 0.25560 0.26097 0.27256 0.27919 0.28580 0.29024 0.29568 0.30293 0.30560 0.31457 0.32113 0.32940 0.33064 0.33485 0.34026 0.34273 0.35666 0.36212 0.36888 0.37119 0.37371 0.38054 0.38725 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6PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74384 1.22401 0.97489 1.00963 1.09476 0.91777 1.80017 1.78446 1.80256 0.22718 0.22875 0.22773 0.89460 0.69090 0.91668 0.86965 0.60500 0.96660 1.13235 0.85928 0.94578 0.92772 0.99219 1.16940 1.26080 0.19789 0.35064 0.42714 1.13249 0.85923 0.96399 0.89536 1.25362 1.09106 1.03346 0.40612 0.27473 0.39598 1.13230 0.85943 0.94803 0.89878 1.20781 1.00214 1.24600 0.39717 0.20781 0.49735 1.13232 0.85941 0.95263 0.89488 1.01966 1.13412 1.29948 0.21801 0.36960 0.51446 1.13231 0.85944 0.94901 0.89879 0.98680 1.24643 1.22060 0.23488 0.46452 0.43661 1.17429 0.81396 0.72192 0.63439 0.86718 0.88938 0.88305 0.09266 0.10151 0.03478 1.17447 0.81388 0.74024 0.66792 0.85546 0.76799 0.91714 0.06379 0.02676 0.18471 1.17460 0.81374 0.78568 0.32268 0.92966 0.86000 0.68230 -0.01127 0.06220 0.17526 1.17432 0.81393 0.74836 0.43098 0.88356 0.85945 0.86703 -0.15869 -0.00538 -0.04626 1.17413 0.81395 0.73535 0.44510 0.90030 0.89259 0.88667 -0.07592 -0.08137 0.30742 1.17422 0.81431 0.72303 0.71873 0.93554 0.93985 0.83786 0.22844 0.22314 0.12453 1.17439 0.81376 0.76957 0.29897 0.78547 0.95057 0.81021 -0.03464 -0.16359 0.16124 1.17446 0.81384 0.77489 0.32673 0.92030 0.83409 0.77130 0.01041 0.00232 0.17269 1.17437 0.81404 0.74995 0.55218 0.91383 0.84165 0.86019 0.06276 0.22180 0.19962 1.17439 0.81400 0.75188 0.56712 0.93429 0.83377 0.84363 0.07197 0.17422 0.18983 1.17426 0.81397 0.71645 0.80904 0.89419 0.79372 0.91366 0.18637 0.03945 0.27769 1.17420 0.81414 0.73390 0.57075 0.93090 0.88352 0.86156 0.20065 0.13459 0.28417 1.17446 0.81390 0.77754 0.28846 0.89177 0.83650 0.79468 -0.16526 -0.07060 0.18473 1.17432 0.81414 0.74327 0.53955 0.92367 0.84979 0.86160 0.14759 0.17321 0.16523 1.17434 0.81410 0.74890 0.54657 0.91232 0.85340 0.86318 0.04032 0.20613 0.19060 1.17448 0.81404 0.77653 0.32351 0.77012 0.86577 0.88648 -0.02295 0.07971 0.04913 0.50941 0.22907 0.51351 0.24035 0.50893 0.25864 0.50886 0.24260 0.50915 0.24798 0.51569 0.25166 0.51192 0.21731 0.50661 0.23635 0.51313 0.26469 0.51068 0.23506 0.43641 0.18051 0.48079 0.14674 0.48449 0.15995 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 35 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.020833 -0.263190 -0.306047 -0.396802 -0.394559 -0.429396 -0.213129 -0.212360 0.205156 0.432705 0.001786 -0.719657 0.434054 0.198987 -0.390398 -0.355087 -0.618792 -0.588377 0.473832 -0.392374 -0.349845 0.283180 0.261522 0.246140 0.232422 0.248535 0.242868 0.232647 0.270765 0.257037 0.222173 0.254264 0.383077 0.372465 0.355565 0.00000 5.76811273e-01 -4.17382833e-01 4.84403858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4661 -1.0609 1.2312 2.1888 -106.2608 -150.3217 -131.1441 -18.6535 9.8819 -1.7661 22.9814 -21.0795 -1.9019 -18.6535 9.8819 -1.7661 19.0236 -49.9751 10.8039 36.4235 5.7090 65.9922 21.8842 -25.0001 -1.4683 -15.3973 -6168.5734 -2695.6385 -456.8285 -662.9896 460.2262 117.2682 73.8883 -20.2177 56.2501 -1838.3685 -1417.2115 -481.1462 2.2563 -16.4406 37.5293 0 -1452.3681109 8.896E-9 3.748E-5 17.0860961,-15.6720926,-1.4140035,-13.8684578,7.3469873,-1.3130537 C01 [X(C16H13Cl1O5)] 0.5768113 -0.4173828 0.4844039 @ -0.000004934 0.000006729 0.000005212 0.000009058 0.000063957 -0.000027069 0.000008206 0.000019419 -0.000012554 0.000094231 -0.000125267 0.000001294 -0.000015858 -0.000006990 0.000009382 0.000073755 0.000013366 0.000001050 -0.000033089 -0.000021541 -0.000018593 0.000028305 -0.000059851 0.000031888 0.000041650 0.000007011 0.000007396 0.000005744 -0.000032914 0.000029086 -0.000096113 -0.000042682 0.000005082 0.000008149 0.000012941 -0.000007522 -0.000035749 0.000041402 -0.000004314 0.000124382 0.000053707 -0.000007626 -0.000028661 -0.000005622 -0.000013416 0.000028998 0.000033228 -0.000020325 0.000017745 -0.000093561 0.000010216 -0.000010098 0.000050216 -0.000006264 0.000001795 0.000032991 -0.000008091 0.000057997 0.000023272 -0.000016259 -0.000034099 -0.000003367 0.000004893 -0.000107446 -0.000048333 0.000039307 -0.000003354 0.000007821 -0.000004481 -0.000001437 0.000005778 -0.000005148 0.000001716 -0.000005771 0.000005549 -0.000006191 0.000002620 0.000001580 0.000004591 0.000010110 0.000001770 -0.000006070 -0.000001874 -0.000007083 -0.000003968 -0.000010693 0.000009402 0.000010481 -0.000016606 -0.000000841 -0.000019037 -0.000000754 -0.000000502 0.000012943 -0.000006460 0.000015464 -0.000129308 0.000104366 -0.000013808 0.000016889 0.000001574 -0.000003861 -0.000011222 -0.000008222 -0.000000812 307.6211999999998 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000125540 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H13ClO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 307.6211999999998 0 1 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21145.inp" -scrdir="/scratch/" chk=000125540-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 000125540 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 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 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 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 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| 0.000142 0.000048 0.029485 0.009017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.996376e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1885.2265445595 254 592 254 83 83 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 35 35 35 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 0 307.6211999999998 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.988893 0.000000 6.474117 4.196168 0.000000 6.019179 4.900050 2.557446 0.000000 2.970111 4.790650 6.449101 4.852361 0.000000 8.241351 6.382487 8.927912 10.768227 10.911995 0.000000 5.389583 2.501525 2.456566 4.381653 6.490434 6.522939 0.000000 4.436962 1.497882 3.668295 5.082630 6.069814 5.752983 1.555192 0.000000 5.291687 2.902752 1.294025 2.863203 5.667273 7.993151 1.524831 2.504162 0.000000 5.074115 2.429586 4.964144 6.574263 7.201867 4.237807 2.582201 1.515718 3.888242 0.000000 4.129556 2.463393 2.398100 2.438549 4.220263 8.487780 2.541505 2.813803 1.451520 4.289206 0.000000 5.725291 3.085514 3.239591 5.045991 6.913943 6.430994 1.551620 2.598473 2.512863 3.098442 3.344133 0.000000 2.788839 1.388885 3.694606 3.734965 3.684169 7.763115 2.884755 2.438445 2.508310 3.711067 1.435488 3.532588 0.000000 4.647403 3.761797 2.860088 1.371881 3.723165 9.923321 3.873080 4.239659 2.507883 5.723668 1.441469 4.551443 2.478602 0.000000 6.347916 3.728655 5.519386 7.398186 8.430162 3.748513 3.310016 2.526676 4.653467 1.415463 5.293767 3.961997 4.914652 6.702587 0.000000 4.853367 2.775460 5.953834 7.373795 7.317536 3.697783 3.535922 2.566691 4.804862 1.417604 4.995481 3.506940 4.142828 6.394631 2.439571 0.000000 1.801715 2.396650 4.859615 4.217681 2.394414 8.622258 4.281674 3.712081 3.790203 4.814206 2.465066 4.773242 1.404852 2.845910 6.064644 4.996381 0.000000 4.127835 4.236994 4.264169 2.399846 2.453369 10.606480 5.002884 5.077887 3.792895 6.491006 2.471168 5.575344 2.848498 1.406625 7.582505 6.976907 2.473414 0.000000 2.802280 3.699870 5.075850 3.687499 1.389894 10.018670 5.155768 4.859464 4.279083 6.105150 2.831503 5.654863 2.442483 2.436643 7.304451 6.375509 1.423479 1.414372 0.000000 7.257569 4.864270 6.838559 8.775353 9.580551 2.478360 4.574799 3.834128 5.993519 2.459281 6.632511 4.935186 6.148631 8.057474 1.410807 2.826013 7.215744 8.894973 8.522235 0.000000 5.980029 4.169713 7.195114 8.752624 8.606878 2.400872 4.740828 3.857204 6.110992 2.456394 6.392706 4.576788 5.543329 7.798816 2.821455 1.408157 6.334060 8.378023 7.731584 2.454067 0.000000 7.094468 5.035438 7.575877 9.375743 9.654697 1.404728 5.163134 4.349396 6.613228 2.834467 7.097073 5.189870 6.406396 8.533699 2.441086 2.440769 7.326253 9.241740 8.704739 1.416304 1.413834 0.000000 6.382738 3.442714 2.600414 4.901323 7.469443 6.452170 1.105943 2.171782 2.139585 2.856278 3.396832 2.177233 3.881128 4.622085 3.087786 4.005562 5.285837 5.852192 6.116811 4.316194 5.017527 5.141304 0.000000 4.685278 2.101511 3.728720 5.005159 6.116797 6.233255 2.174757 1.111237 2.705870 2.165759 2.937711 3.534983 2.712832 4.226945 2.724485 3.380119 3.893478 5.060777 4.919606 4.100277 4.560509 4.845763 2.471147 0.000000 4.987327 2.760188 3.701269 4.979846 6.183229 6.730976 2.206717 2.849604 2.813805 3.407271 3.166795 1.104212 3.094390 4.292799 4.537145 3.483035 4.131885 5.098997 5.018816 5.474169 4.633178 5.508827 3.104999 3.858070 0.000000 6.203801 3.528822 4.186896 6.124105 7.741500 5.508027 2.192252 2.876345 3.473824 2.798189 4.314326 1.103186 4.293968 5.594558 3.491706 3.019750 5.508520 6.577705 6.530398 4.214840 3.832914 4.355477 2.501146 3.865108 1.787745 0.000000 6.582627 4.052662 3.007009 4.926619 7.422177 7.275556 2.189486 3.544041 2.721488 4.122625 3.733441 1.103134 4.248025 4.712944 4.823704 4.577291 5.459863 5.836772 6.139909 5.769902 5.566291 6.091276 2.524657 4.350082 1.792304 1.791666 0.000000 6.812555 4.112765 5.161986 7.121676 8.620606 4.638926 3.299560 2.727507 4.471135 2.182639 5.240210 4.254635 5.098383 6.572836 1.097311 3.438292 6.314606 7.550667 7.435093 2.166712 3.918646 3.430897 2.802621 2.560672 4.969569 3.955773 4.974994 0.000000 4.055945 2.402871 5.950702 7.064202 6.550056 4.570787 3.683826 2.777731 4.736413 2.173071 4.675291 3.467020 3.662494 5.987625 3.429027 1.093406 4.321702 6.412345 5.697742 3.919230 2.171425 3.432317 4.402757 3.683559 3.099548 3.189676 4.539260 4.341049 0.000000 4.996883 5.331741 4.916522 2.623337 2.734984 11.699452 5.976643 6.140105 4.665366 7.571575 3.457505 6.520071 3.943221 2.161270 8.636287 8.068833 3.471431 1.094754 2.194724 9.963890 9.469847 10.332624 6.772936 6.075486 6.050451 7.555420 6.669859 8.555401 7.489811 0.000000 8.260087 5.842467 7.446341 9.489761 10.529293 2.747506 5.338506 4.704578 6.722429 3.451212 7.459946 5.776181 7.077271 8.860705 2.178581 3.923627 8.175869 9.756348 9.449323 1.097644 3.451131 2.188660 4.892278 4.813263 6.420046 5.045745 6.513083 2.492192 5.016782 10.806699 0.000000 6.202869 4.813620 8.035387 9.471578 8.935530 2.593272 5.602701 4.750556 6.923394 3.454532 7.097393 5.240561 6.145708 8.460001 3.915043 2.186759 6.777347 8.928878 8.175808 3.436738 1.093810 2.165733 5.971652 5.509981 5.129876 4.483372 6.204368 5.012115 2.522889 10.009298 4.343922 0.000000 6.410201 4.794594 1.614202 1.037906 5.654394 10.259115 3.762225 4.687634 2.270063 6.132522 2.416974 4.462763 3.845222 1.950072 6.834963 7.029531 4.633924 3.245214 4.386071 8.200256 8.362630 8.878095 4.121498 4.632237 4.602007 5.512229 4.239739 6.494484 6.843293 3.626571 8.856545 9.139554 0.000000 3.959995 5.620234 6.746085 4.828508 0.990060 11.836792 7.106522 6.821178 6.123618 8.033986 4.695261 7.542437 4.412277 3.906723 9.234714 8.217999 3.241236 2.510857 1.974698 10.430021 9.531421 10.558807 8.051457 6.818780 6.838593 8.435930 7.944773 9.357043 7.464869 2.368041 11.358948 9.881592 5.739783 0.000000 8.984672 6.995519 9.258542 11.208844 11.600422 0.989353 6.927758 6.207433 8.403101 4.715597 8.994091 6.947627 8.359431 10.432597 3.942795 4.423753 9.283910 11.183919 10.662912 2.544505 3.244421 1.987973 6.708133 6.571396 7.367767 6.020355 7.736833 4.660993 5.379491 12.271387 2.391432 3.566080 10.644899 12.509721 0.000000 C16H13ClO5 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 0 307.6211999999998 AuxInfo=1/0/N:12,15,16,20,21,18,7,10,22,14,19,11,17,9,8,13,1,6,4,5,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,21.1/rA:35ClOO1OOOCCC3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2s7;s3s7;s8;s9;s7;s2s11;s4s11;s10;s10;s1s13;s14;s5s17s18;s15;s16;s6s20s21;s7;s8;s12;s12;s12;s15;s16;s18;s20;s21;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4486161 0.1526084 0.1195975 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= 13203 NPrTT= 67661 LenC2= 11255 LenP2D= 35960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 2.21D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 244 244 244 244 244 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1452.02983480127 -1452.02018939828 0.009645402984 -1452.22565930117 -0.205469902886 -1452.28423257005 -0.058573268888 -1452.36086552276 -0.076632952710 -1452.36625563014 -0.005390107372 -1452.36782129228 -0.001565662145 -1452.36796833677 -0.000147044486 -1452.36799657171 -0.000028234939 -1452.36808444594 -0.000087874230 -1452.36809026851 -0.000005822569 -1452.36808637244 0.000003896067 -1452.36809130695 -0.000004934508 -1452.36809149487 -0.000000187925 -1452.36809149845 -0.000000003574 -1452.36809149864 -0.000000000190 -1452.36809149863 0.000000000005 -1452.36809149870 -0.000000000065 -1452.36809150 18 1.446469742169e+03 -7.182042181362e+03 2.397977803136e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 215632 IEndB= 215632 NGot= 402653184 MDV= 402518963 LenX= 402518963 LenY= 402454006 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652576 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= 760000000 NMat= 108 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= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.27D+02 1.64D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 2.04D+02 2.26D+00. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.55D+00 2.15D-01. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.07D-03 3.41D-03. 89 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 5.25D-07 7.14D-05. 21 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 5.21D-11 6.57D-07. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.42D-15 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 532 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.044 3.633 218.282 -0.448 16.209 112.583 510.578 9.212 508.860 -2.450 60.103 198.298 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4572.900S Sun Jul 2 09:32:05 2017 -100.70690 -18.82269 -18.81882 -18.80227 -18.78988 -18.77641 -10.00832 -10.00643 -10.00191 -9.99735 -9.98798 -9.97941 -9.97137 -9.93684 -9.93651 -9.92592 -9.92491 -9.92432 -9.92258 -9.91588 -9.91314 -9.90165 -9.18553 -7.01206 -6.99739 -6.99659 -1.00552 -1.00139 -0.98750 -0.98011 -0.95507 -0.81846 -0.79402 -0.77620 -0.75624 -0.72362 -0.69316 -0.69042 -0.68089 -0.64481 -0.61280 -0.60217 -0.57645 -0.56603 -0.54881 -0.52772 -0.51343 -0.50494 -0.49963 -0.46271 -0.46118 -0.45448 -0.44803 -0.42686 -0.42265 -0.41075 -0.40530 -0.39770 -0.39149 -0.38854 -0.38251 -0.37894 -0.36615 -0.36137 -0.35622 -0.34888 -0.33660 -0.33581 -0.33319 -0.32945 -0.32447 -0.31779 -0.30786 -0.29901 -0.29602 -0.28672 -0.26657 -0.25630 -0.24013 -0.22915 -0.22536 -0.20594 -0.20326 -0.10680 -0.05252 -0.04611 -0.03951 -0.02748 -0.01607 0.01637 0.02341 0.03577 0.07487 0.07527 0.08290 0.08981 0.09872 0.10593 0.11224 0.12130 0.12918 0.13256 0.13968 0.14319 0.15138 0.15512 0.16252 0.16714 0.17169 0.17621 0.19128 0.19784 0.20367 0.21083 0.21261 0.22322 0.22336 0.23688 0.24103 0.25560 0.26096 0.27255 0.27919 0.28580 0.29025 0.29569 0.30291 0.30560 0.31457 0.32113 0.32940 0.33063 0.33485 0.34026 0.34273 0.35667 0.36211 0.36889 0.37119 0.37370 0.38055 0.38725 0.39021 0.39612 0.39828 0.40744 0.41156 0.41256 0.41399 0.42775 0.44313 0.45120 0.45331 0.45503 0.46907 0.47809 0.49434 0.50069 0.50909 0.50970 0.52664 0.53615 0.54249 0.54799 0.55745 0.57643 0.58648 0.60020 0.61685 0.63815 0.64037 0.64984 0.66089 0.66778 0.67671 0.69143 0.69424 0.70954 0.72197 0.72560 0.73402 0.74702 0.74935 0.78817 0.80649 0.80898 0.82233 0.84408 0.86051 0.86968 0.88476 0.89741 0.90992 0.92081 0.94639 0.96193 0.96931 0.98639 0.99060 1.00166 1.02058 1.03339 1.03539 1.04900 1.04981 1.07473 1.07763 1.08119 1.10902 1.11295 1.12340 1.15020 1.16213 1.17430 1.18045 1.19222 1.25382 1.26630 1.29144 1.33983 1.38907 1.39239 1.47006 1.65212 1.68843 1.71234 1.76029 1.84288 5.88026 5.91145 5.91845 8.85797 22.24043 22.34627 22.48830 22.51344 22.53497 22.55756 22.56575 22.58698 22.61527 22.64827 22.66044 22.67467 22.69180 22.69884 22.76668 22.77018 41.48177 41.50921 41.53045 41.53920 41.57042 217.76543 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 35 Cl O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.020903 -0.263157 -0.306017 -0.396787 -0.394562 -0.429396 -0.213168 -0.212411 0.205029 0.432624 0.002114 -0.719674 0.434012 0.198897 -0.390438 -0.355001 -0.618969 -0.588340 0.473829 -0.392326 -0.349871 0.283148 0.261535 0.246133 0.232432 0.248564 0.242872 0.232661 0.270785 0.257025 0.222167 0.254275 0.383079 0.372468 0.355566 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 Cl O O O O O C C C C C C C C C C C C C C C C 0.020903 -0.263157 -0.306017 -0.013708 -0.022094 -0.073831 0.048367 0.033722 0.205029 0.432624 0.002114 0.004194 0.434012 0.198897 -0.157777 -0.084216 -0.618969 -0.331315 0.473829 -0.170159 -0.095596 0.283148 0.00000 -5.95853425e-01 -4.24883680e-01 -4.54050400e-01 2.94043693e+02 3.63328061e+00 2.18281957e+02 -4.48439626e-01 1.62092895e+01 1.12582548e+02 -0.0004 0.0013 0.0014 2.2539 4.4760 8.9281 27.4503 39.3640 50.4445 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3190 39.3619 50.4335 68.2111 86.9904 118.1022 131.6709 171.8980 183.9270 211.0104 227.4733 232.4395 245.4867 258.6859 281.5033 309.3934 334.6731 337.7054 358.5203 361.1120 377.4585 392.0055 407.9495 415.5499 417.4634 457.8656 508.3632 518.5314 545.8422 591.2214 598.2978 622.7443 631.8581 634.7273 656.6929 687.0470 711.8205 722.3374 764.7851 772.8201 797.2901 807.1942 824.0308 839.6052 856.2464 875.6056 912.1112 932.3238 945.1251 965.5519 976.0017 1005.1727 1022.5334 1057.4142 1073.8530 1095.6661 1106.0604 1113.5894 1143.9951 1172.8826 1181.7495 1188.5065 1214.7704 1243.2759 1250.6402 1266.6126 1282.7665 1306.1997 1311.0817 1331.9040 1360.2749 1380.4731 1392.7486 1395.1288 1400.7352 1424.6505 1430.2414 1477.2273 1479.6433 1490.9731 1507.5881 1555.4411 1568.7809 1598.0754 1630.2884 1650.0581 2745.0396 2963.2682 2996.7362 3029.4095 3097.8738 3101.3031 3110.7550 3133.5371 3157.0878 3160.2471 3179.9442 3578.3085 3582.2095 3.7877 7.4244 7.4154 3.9033 9.6994 8.1328 8.1673 6.3985 6.0701 4.3497 1.9134 5.3474 2.0027 6.8242 4.8757 5.3815 6.1454 5.3177 1.1370 6.4215 8.9233 5.0316 2.9697 1.3154 4.7707 7.7632 3.2583 6.4914 4.7407 6.1073 3.9396 7.2671 7.1586 7.4405 4.4736 4.0361 4.7918 4.0379 3.2465 4.3189 5.6379 1.4672 2.3592 2.0316 2.6077 3.9952 2.9267 1.3883 1.0734 2.0385 1.3629 2.7501 4.1279 3.6434 2.4710 4.4293 1.8025 1.7575 1.3531 1.4058 1.1130 1.7987 1.9668 1.3516 2.7907 1.8259 1.7256 1.6086 1.4682 1.8341 4.0934 2.0631 2.6411 2.6312 5.3568 3.9159 3.2135 1.1005 1.0483 3.1307 2.7951 3.7731 7.1442 6.5520 6.3491 4.3236 1.0730 1.0843 1.0347 1.0843 1.1003 1.1007 1.0870 1.0970 1.0924 1.0884 1.0971 1.0661 1.0660 0.0017 0.0068 0.0111 0.0107 0.0432 0.0668 0.0834 0.1114 0.1210 0.1141 0.0583 0.1702 0.0711 0.2691 0.2276 0.3035 0.4055 0.3573 0.0861 0.4934 0.7491 0.4556 0.2912 0.1338 0.4899 0.9589 0.4961 1.0283 0.8322 1.2578 0.8309 1.6605 1.6839 1.7662 1.1367 1.1225 1.4305 1.2413 1.1188 1.5198 2.1116 0.5632 0.9438 0.8438 1.1264 1.8047 1.4346 0.7110 0.5649 1.1197 0.7649 1.6371 2.5429 2.4002 1.6788 3.1329 1.2992 1.2841 1.0434 1.1394 0.9158 1.4970 1.7100 1.2309 2.5718 1.7258 1.6729 1.6170 1.4869 1.9170 4.4626 2.3165 3.0184 3.0174 6.1925 4.6827 3.8730 1.4150 1.3522 4.1004 3.7430 5.3784 10.3592 9.8586 9.9424 6.9358 4.7636 5.6098 5.4745 5.8631 6.2211 6.2376 6.1976 6.3464 6.4154 6.4043 6.5361 8.0426 8.0599 1.2289 0.3790 0.1034 2.0677 0.5212 0.0174 0.6697 0.2786 0.7310 0.7850 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