Gaussian 09 GINC-KIMIK2029 CBGUSER 000241462 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 367.97799999999984 0 1 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3569.inp" -scrdir="/scratch/" chk=000241462.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 000241462 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 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 17 18 19 20 21 34 22 35 8 9 12 10 23 24 11 25 26 13 15 14 16 27 28 29 19 30 20 31 17 32 18 33 21 22 21 22 1.7165 1.7165 1.7085 1.7085 1.3616 0.9966 1.3616 0.9966 1.5026 1.5026 1.492 1.5095 1.1128 1.117 1.5095 1.117 1.1128 1.4079 1.4 1.4079 1.4 1.1033 1.0991 1.1033 1.3907 1.0954 1.3907 1.0954 1.3968 1.091 1.3968 1.091 1.4038 1.4038 1.4124 1.4124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 22 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 13 9 9 14 7 7 7 27 27 28 10 10 19 11 11 20 10 10 17 11 11 18 1 1 15 2 2 16 3 3 13 4 4 14 5 5 17 6 6 18 5 6 7 7 7 8 8 8 8 8 8 9 9 9 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 34 35 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 19 30 30 20 31 31 17 32 32 18 33 33 15 21 21 16 22 22 13 21 21 14 22 22 17 19 19 18 20 20 112.8166 112.8165 109.8706 110.9642 110.9635 110.1938 112.9185 108.1725 110.786 108.1758 106.3819 110.1943 108.1744 112.9178 108.1748 110.7854 106.3818 119.9815 119.9856 120.0185 119.9833 119.984 120.0184 108.9757 115.0056 108.9746 108.3295 106.9297 108.3296 120.0408 119.6254 120.3289 120.0409 119.6256 120.3287 119.7187 120.8679 119.4134 119.7188 120.8679 119.4134 119.9995 119.1799 120.8205 119.9995 119.1799 120.8206 120.7435 118.8573 120.3991 120.7434 118.8574 120.3992 124.9683 116.0305 119.0012 124.9682 116.0306 119.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 34 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 23 23 24 24 7 7 25 25 26 26 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 1 1 15 15 2 2 16 16 3 3 13 13 4 4 14 14 5 5 6 6 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 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 19 19 19 19 20 20 20 20 21 21 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 17 19 18 20 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 13 15 13 15 13 15 14 16 14 16 14 16 19 30 19 30 17 32 17 32 20 31 20 31 18 33 18 33 3 21 3 21 4 22 4 22 1 21 1 21 2 22 2 22 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 18 -0.123 179.9296 0.129 -179.9243 -168.7919 66.7338 -50.7223 68.1243 -56.35 -173.8061 168.777 50.7071 -66.7498 -68.1388 173.7914 56.3345 -176.9579 61.2168 -60.6079 60.5903 -61.235 176.9403 46.8069 -134.5697 172.4989 -8.8777 -71.2607 107.3627 -46.7759 134.6025 71.2937 -107.3279 -172.4667 8.9116 178.4065 -2.3931 -0.2165 178.9839 -178.2405 1.7371 0.3824 -179.64 -178.4056 2.3934 0.2155 -178.9854 178.2397 -1.7381 -0.3814 179.6407 179.9584 -0.0853 0.7636 -179.28 -179.9582 0.0855 -0.763 179.2808 179.8352 -0.2495 -0.1427 179.7726 -179.8353 0.2493 0.1428 -179.7726 -0.0794 179.8666 -179.9953 -0.0493 0.078 -179.8673 179.9941 0.0488 0.1251 -179.8256 -179.832 0.2172 -0.1239 179.8262 179.8332 -0.2167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 187 210 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= 15225 NPrTT= 74417 LenC2= 11728 LenP2D= 35725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 3.80D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00335 0.00474 0.00640 0.00782 0.01478 0.01501 0.01908 0.01985 0.01988 0.02027 0.02039 0.02057 0.02059 0.02075 0.02076 0.02090 0.02090 0.02095 0.02106 0.02110 0.02111 0.02124 0.02134 0.02199 0.02200 0.04686 0.05004 0.06337 0.06344 0.06963 0.07303 0.09717 0.10003 0.13276 0.13314 0.15280 0.15919 0.15973 0.15998 0.16000 0.16000 0.16000 0.16120 0.16296 0.17533 0.17974 0.19881 0.21973 0.23012 0.23475 0.23497 0.23655 0.24005 0.24265 0.24972 0.24973 0.24999 0.24999 0.25000 0.25000 0.25049 0.26254 0.27752 0.30548 0.31399 0.31872 0.31923 0.32104 0.32189 0.32308 0.32494 0.33316 0.33435 0.33620 0.33980 0.34068 0.34137 0.34199 0.34478 0.34697 0.34744 0.34885 0.41120 0.41248 0.41519 0.41630 0.44284 0.44540 0.44727 0.45199 0.45518 0.45676 0.46822 0.47342 0.48289 0.48892 0.51222 0.52627 RFO step: Lambda=-1.36480399D-07. 1 2 0.00061255 0.00000024 0.00000012 0.00000008 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 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 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 3.46957 3.46957 3.42079 3.42079 2.62157 1.87989 2.62157 1.87989 2.79719 2.79720 2.79734 2.88394 2.11584 2.09553 2.88395 2.09553 2.11585 2.67768 2.67293 2.67768 2.67293 2.08360 2.11242 2.08360 2.65153 2.06689 2.65154 2.06689 2.65165 2.06833 2.65165 2.06833 2.67795 2.67795 2.68050 2.68050 1.91950 1.91950 1.96760 1.96857 1.96859 1.97247 1.95881 1.87240 1.89702 1.90035 1.85846 1.97248 1.87240 1.95882 1.90034 1.89702 1.85846 2.10271 2.10165 2.07791 2.10271 2.10165 2.07791 1.91555 1.96237 1.91555 1.89083 1.88699 1.89083 2.10308 2.07707 2.10294 2.10308 2.07707 2.10294 2.08120 2.10766 2.09433 2.08120 2.10766 2.09433 2.09525 2.04040 2.14750 2.09525 2.04040 2.14750 2.08995 2.06947 2.12377 2.08995 2.06947 2.12377 2.16446 2.08585 2.03287 2.16446 2.08585 2.03287 -0.00108 -3.13826 0.00108 3.13826 -2.83288 1.29743 -0.73806 1.19583 -0.95705 -2.99253 2.83273 0.73792 -1.29757 -1.19598 2.99239 0.95691 -3.05032 1.12699 -0.97888 0.97889 -1.12698 3.05034 0.66786 -2.52024 2.85452 -0.33358 -1.41087 1.68421 -0.66782 2.52029 1.41091 -1.68416 -2.85449 0.33362 3.09170 -0.06493 -0.00402 3.12254 -3.08597 0.05595 0.00978 -3.13149 -3.09169 0.06493 0.00401 -3.12255 3.08596 -0.05596 -0.00977 3.13150 3.13845 -0.00395 0.01212 -3.13028 -3.13845 0.00395 -0.01211 3.13029 -3.14065 -0.00806 0.00062 3.13321 3.14065 0.00806 -0.00062 -3.13322 -0.00417 3.13313 -3.13703 0.00027 0.00417 -3.13313 3.13703 -0.00027 0.00088 -3.13663 -3.13992 0.00576 -0.00088 3.13663 3.13991 -0.00576 0.00001 0.00001 0.00008 0.00008 0.00015 0.00003 0.00015 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00021 0.00039 0.00003 0.00039 0.00003 0.00020 0.00020 0.00012 -0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 0.00003 0.00000 0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00011 -0.00011 -0.00026 -0.00026 -0.00004 -0.00007 -0.00006 -0.00008 -0.00012 -0.00005 0.00009 0.00010 0.00007 -0.00008 -0.00005 -0.00011 0.00010 0.00009 0.00007 -0.00006 0.00007 -0.00002 -0.00006 0.00007 -0.00002 -0.00004 -0.00009 -0.00004 -0.00001 0.00021 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00006 -0.00003 -0.00003 0.00006 -0.00003 -0.00003 0.00003 0.00010 -0.00013 0.00003 0.00010 -0.00013 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00010 -0.00003 0.00013 -0.00010 -0.00003 0.00013 0.00008 0.00004 -0.00008 -0.00004 0.00018 0.00022 0.00023 0.00036 0.00040 0.00041 -0.00026 -0.00030 -0.00029 -0.00044 -0.00048 -0.00047 -0.00018 -0.00008 0.00002 -0.00001 0.00009 0.00020 0.00004 -0.00007 -0.00010 -0.00022 0.00009 -0.00003 -0.00006 0.00006 -0.00010 0.00002 0.00008 0.00020 0.00002 -0.00003 0.00013 0.00008 0.00000 0.00006 -0.00011 -0.00006 -0.00002 0.00003 -0.00013 -0.00009 0.00000 -0.00006 0.00012 0.00006 -0.00008 -0.00004 -0.00003 0.00001 0.00008 0.00004 0.00003 -0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00003 -0.00001 0.00002 0.00004 0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00006 -0.00004 -0.00008 0.00001 -0.00002 -0.00002 -0.00006 -0.00001 0.00003 0.00002 0.00006 0.00000 0.00000 0.00012 0.00012 0.00008 0.00005 0.00008 0.00005 -0.00008 -0.00010 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00008 -0.00008 -0.00010 -0.00005 -0.00010 -0.00003 0.00007 -0.00001 0.00004 -0.00007 0.00001 -0.00006 0.00001 0.00005 -0.00004 0.00003 0.00002 0.00006 -0.00010 0.00005 0.00006 -0.00009 0.00005 -0.00003 0.00011 -0.00001 0.00000 -0.00007 0.00000 -0.00008 0.00001 0.00008 -0.00008 0.00001 0.00008 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00007 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00008 0.00001 -0.00008 0.00007 0.00000 -0.00004 0.00034 0.00027 0.00023 0.00043 0.00051 0.00046 0.00018 0.00027 0.00022 -0.00012 -0.00016 -0.00023 0.00015 0.00011 0.00004 -0.00073 -0.00042 -0.00064 -0.00033 -0.00065 -0.00034 0.00077 0.00042 0.00071 0.00036 0.00072 0.00037 0.00003 0.00019 -0.00027 -0.00011 -0.00002 -0.00017 0.00028 0.00013 -0.00005 -0.00020 0.00029 0.00014 0.00004 0.00019 -0.00030 -0.00015 0.00018 0.00006 0.00003 -0.00010 -0.00019 -0.00007 -0.00004 0.00009 -0.00015 -0.00009 -0.00001 0.00006 0.00015 0.00009 0.00001 -0.00005 0.00003 -0.00006 -0.00004 -0.00012 -0.00002 0.00007 0.00003 0.00012 -0.00007 0.00001 0.00006 0.00014 0.00008 -0.00001 -0.00005 -0.00014 0.00001 0.00001 0.00033 0.00033 0.00047 0.00008 0.00047 0.00008 0.00012 0.00010 0.00012 -0.00005 -0.00003 -0.00003 -0.00005 -0.00003 -0.00003 0.00001 0.00003 0.00001 0.00003 -0.00003 0.00003 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00014 -0.00014 -0.00034 -0.00035 -0.00014 -0.00012 -0.00016 -0.00012 -0.00005 -0.00006 0.00012 0.00003 0.00008 -0.00014 -0.00004 -0.00006 0.00006 0.00012 0.00008 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00007 0.00002 -0.00005 -0.00002 0.00014 -0.00001 -0.00008 -0.00001 0.00009 -0.00008 -0.00001 0.00009 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00012 -0.00012 0.00000 0.00012 -0.00012 -0.00007 0.00004 0.00002 -0.00007 0.00004 0.00002 -0.00010 0.00000 0.00011 -0.00011 0.00000 0.00011 0.00008 0.00012 -0.00007 -0.00012 0.00026 0.00022 0.00019 0.00071 0.00067 0.00064 0.00017 0.00021 0.00017 -0.00026 -0.00022 -0.00026 -0.00030 -0.00025 -0.00021 0.00015 0.00020 0.00024 -0.00069 -0.00049 -0.00074 -0.00055 -0.00056 -0.00037 0.00071 0.00048 0.00061 0.00038 0.00080 0.00057 0.00005 0.00016 -0.00014 -0.00003 -0.00002 -0.00012 0.00017 0.00007 -0.00007 -0.00017 0.00016 0.00005 0.00004 0.00013 -0.00018 -0.00009 0.00011 0.00001 0.00000 -0.00010 -0.00012 -0.00002 -0.00001 0.00008 -0.00012 -0.00008 -0.00003 0.00001 0.00012 0.00008 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00001 0.00000 0.00005 -0.00006 -0.00002 0.00003 0.00008 0.00006 0.00001 -0.00003 -0.00008 3.46958 3.46958 3.42112 3.42112 2.62205 1.87997 2.62205 1.87997 2.79731 2.79730 2.79746 2.88389 2.11582 2.09550 2.88389 2.09550 2.11581 2.67769 2.67296 2.67769 2.67296 2.08358 2.11246 2.08357 2.65154 2.06687 2.65154 2.06687 2.65164 2.06833 2.65164 2.06833 2.67793 2.67794 2.68036 2.68036 1.91916 1.91916 1.96745 1.96845 1.96843 1.97235 1.95876 1.87235 1.89715 1.90038 1.85854 1.97234 1.87236 1.95876 1.90039 1.89714 1.85854 2.10271 2.10163 2.07793 2.10271 2.10163 2.07793 1.91548 1.96239 1.91549 1.89081 1.88713 1.89081 2.10300 2.07706 2.10303 2.10300 2.07706 2.10303 2.08123 2.10763 2.09433 2.08123 2.10763 2.09433 2.09524 2.04053 2.14739 2.09524 2.04052 2.14739 2.08988 2.06951 2.12379 2.08988 2.06951 2.12379 2.16436 2.08584 2.03298 2.16436 2.08584 2.03298 -0.00101 -3.13814 0.00101 3.13813 -2.83262 1.29765 -0.73787 1.19654 -0.95637 -2.99190 2.83291 0.73814 -1.29739 -1.19624 2.99217 0.95665 -3.05062 1.12674 -0.97908 0.97904 -1.12678 3.05058 0.66717 -2.52073 2.85378 -0.33413 -1.41144 1.68384 -0.66711 2.52078 1.41152 -1.68378 -2.85369 0.33419 3.09175 -0.06477 -0.00415 3.12251 -3.08599 0.05583 0.00994 -3.13142 -3.09176 0.06476 0.00417 -3.12250 3.08600 -0.05582 -0.00996 3.13141 3.13856 -0.00394 0.01211 -3.13038 -3.13856 0.00393 -0.01212 3.13037 -3.14077 -0.00814 0.00060 3.13323 3.14077 0.00814 -0.00060 -3.13322 -0.00413 3.13312 -3.13703 0.00023 0.00414 -3.13312 3.13703 -0.00023 0.00082 -3.13664 -3.13988 0.00584 -0.00082 3.13664 3.13989 -0.00584 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000151 0.000021 0.002890 0.000613 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.473612e-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 1 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 20 17 18 19 20 21 34 22 35 8 9 12 10 23 24 11 25 26 13 15 14 16 27 28 29 19 30 20 31 17 32 18 33 21 22 21 22 1.836 1.836 1.8102 1.8102 1.3873 0.9948 1.3873 0.9948 1.4802 1.4802 1.4803 1.5261 1.1197 1.1089 1.5261 1.1089 1.1197 1.417 1.4145 1.417 1.4145 1.1026 1.1178 1.1026 1.4031 1.0937 1.4031 1.0937 1.4032 1.0945 1.4032 1.0945 1.4171 1.4171 1.4185 1.4185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 22 8 8 9 7 7 7 10 10 23 7 7 7 11 11 25 8 8 13 9 9 14 7 7 7 27 27 28 10 10 19 11 11 20 10 10 17 11 11 18 1 1 15 2 2 16 3 3 13 4 4 14 5 5 17 6 6 18 5 6 7 7 7 8 8 8 8 8 8 9 9 9 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 34 35 9 12 12 10 23 24 23 24 24 11 25 26 25 26 26 13 15 15 14 16 16 27 28 29 28 29 29 19 30 30 20 31 31 17 32 32 18 33 33 15 21 21 16 22 22 13 21 21 14 22 22 17 19 19 18 20 20 109.9794 109.9794 112.7351 112.7909 112.7916 113.0141 112.2318 107.2808 108.6914 108.8819 106.482 113.0146 107.2807 112.232 108.8813 108.6915 106.4819 120.4761 120.4159 119.0553 120.4764 120.4156 119.0553 109.753 112.4352 109.7527 108.3365 108.1166 108.3365 120.4975 119.0074 120.4894 120.4975 119.0074 120.4895 119.2438 120.7602 119.996 119.2438 120.7602 119.996 120.0488 116.9065 123.0428 120.0488 116.9065 123.0429 119.7452 118.5717 121.683 119.7452 118.5717 121.6831 124.0145 119.5102 116.4748 124.0145 119.5103 116.4748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 34 35 35 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 23 23 24 24 7 7 25 25 26 26 8 8 15 15 8 8 13 13 9 9 16 16 9 9 14 14 10 10 30 30 11 11 31 31 10 10 32 32 11 11 33 33 1 1 15 15 2 2 16 16 3 3 13 13 4 4 14 5 5 6 6 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 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 19 19 19 19 20 20 20 21 21 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 17 19 18 20 10 23 24 10 23 24 11 25 26 11 25 26 27 28 29 27 28 29 13 15 13 15 13 15 14 16 14 16 14 16 19 30 19 30 17 32 17 32 20 31 20 31 18 33 18 33 3 21 3 21 4 22 4 22 1 21 1 21 2 22 2 22 5 19 5 19 6 20 6 20 5 17 5 17 6 18 6 -0.062 -179.809 0.0617 179.8089 -162.3118 74.3373 -42.2876 68.5162 -54.8347 -171.4596 162.3035 42.2797 -74.345 -68.5248 171.4514 54.8266 -174.7707 64.5718 -56.0856 56.0864 -64.5711 174.7716 38.2656 -144.399 163.552 -19.1125 -80.8371 96.4983 -38.2632 144.4021 80.8393 -96.4954 -163.5502 19.115 177.1412 -3.7202 -0.2301 178.9085 -176.8129 3.2056 0.5601 -179.4214 -177.1409 3.7203 0.2298 -178.9091 176.8125 -3.206 -0.5598 179.4217 179.82 -0.2262 0.6943 -179.352 -179.8198 0.2265 -0.6937 179.3525 -179.9459 -0.4617 0.0357 179.52 179.946 0.4616 -0.0356 -179.52 -0.2391 179.5149 -179.7385 0.0155 0.2391 -179.5151 179.7385 -0.0156 0.0503 -179.7154 -179.904 0.3303 -0.0505 179.7154 179.9039 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 367.97799999999984 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.336192 0.000000 5.378148 10.847671 0.000000 10.847027 5.378147 7.193509 0.000000 3.045236 12.363381 2.847593 9.582646 0.000000 12.363037 3.045236 9.583037 2.847594 11.638557 0.000000 6.286514 6.286756 5.389028 5.388808 6.355129 6.355151 0.000000 5.217119 7.587102 5.221815 6.705231 5.677914 7.801718 1.502609 0.000000 7.586899 5.217100 6.705501 5.221839 7.801750 5.677920 1.502608 2.459782 0.000000 4.000018 8.750286 4.004388 7.165872 4.169124 8.632583 2.470311 1.509517 3.788814 0.000000 8.750019 4.000020 7.166181 4.004387 8.632591 4.169127 2.470319 3.788795 1.509520 4.909539 0.000000 6.194515 6.195243 5.728758 5.728511 6.416472 6.416749 1.492027 2.467436 2.467424 3.003043 3.003193 0.000000 4.513291 8.986482 2.698553 6.518577 3.637922 8.378800 2.929890 2.526827 4.292532 1.407892 5.100417 3.498189 0.000000 8.986018 4.513291 6.518725 2.698554 8.378601 3.637925 2.929701 4.292336 2.526848 5.100220 1.407889 3.498012 4.894776 0.000000 2.700929 9.813158 4.512894 8.500657 3.710827 9.886208 3.647059 2.520148 4.908874 1.400023 6.113911 3.836245 2.431956 6.420785 0.000000 9.813057 2.700928 8.501142 4.512891 9.886407 3.710826 3.647245 4.909013 2.520132 6.114086 1.400026 3.836782 6.421147 2.431954 7.214712 0.000000 1.716460 10.960580 3.991661 9.179473 2.452701 10.796903 4.787258 3.802221 6.150014 2.418721 7.244780 4.857653 2.796857 7.370026 1.396847 8.395649 0.000000 10.960434 1.716461 9.179982 3.991659 10.797087 2.452701 4.787411 6.150117 3.802211 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.74381 1.22405 0.97443 1.00971 1.08615 0.93174 1.78979 1.79793 1.80132 0.22778 0.22730 0.22754 0.76502 0.86644 0.90437 0.65636 0.84402 0.92831 0.74381 1.22405 0.97443 1.00971 1.08615 0.93174 1.78978 1.79793 1.80132 0.22778 0.22730 0.22754 0.76497 0.86644 0.90441 0.65628 0.84403 0.92838 0.74382 1.22404 0.97446 1.00955 1.09206 0.91596 1.80402 1.78252 1.80236 0.22667 0.22835 0.22741 0.94609 0.67317 0.91809 0.93746 0.50377 0.95050 0.74382 1.22404 0.97446 1.00955 1.09206 0.91596 1.80402 1.78252 1.80236 0.22667 0.22835 0.22741 0.94610 0.67317 0.91809 0.93746 0.50377 0.95051 1.13226 0.85947 0.94776 0.88671 1.01802 1.17851 1.27769 0.22153 0.38745 0.48342 1.13226 0.85947 0.94776 0.88671 1.01799 1.17851 1.27773 0.22148 0.38745 0.48347 1.15956 0.83072 0.84263 0.77551 0.88106 1.18144 0.90225 0.09176 0.41683 0.02981 1.17431 0.81411 0.72798 0.69656 0.82457 0.90601 0.91265 0.05636 0.20186 0.19021 1.17431 0.81411 0.72798 0.69655 0.82456 0.90599 0.91268 0.05636 0.20182 0.19022 1.17434 0.81396 0.75416 0.37805 0.89925 0.91263 0.79606 -0.14810 -0.31891 0.17920 1.17434 0.81396 0.75417 0.37804 0.89926 0.91263 0.79605 -0.14813 -0.31893 0.17927 1.17426 0.81431 0.73213 0.70572 0.96248 0.93936 0.78663 0.23082 0.21453 0.08514 1.17433 0.81394 0.74790 0.54018 0.92145 0.92322 0.79080 0.13500 0.09792 0.21284 1.17433 0.81394 0.74790 0.54020 0.92148 0.92322 0.79078 0.13499 0.09795 0.21283 1.17432 0.81400 0.74757 0.53220 0.89551 0.94346 0.80133 0.15249 0.22894 0.21897 1.17432 0.81400 0.74757 0.53221 0.89553 0.94346 0.80132 0.15249 0.22893 0.21897 1.17425 0.81395 0.73736 0.65145 0.84578 0.90059 0.88716 0.06411 -0.02002 0.25713 1.17425 0.81395 0.73736 0.65146 0.84575 0.90060 0.88718 0.06405 -0.02002 0.25717 1.17428 0.81391 0.74128 0.66690 0.94645 0.80679 0.87283 0.08157 -0.05120 0.25006 1.17428 0.81391 0.74128 0.66689 0.94646 0.80679 0.87283 0.08153 -0.05120 0.25009 1.17432 0.81391 0.76976 0.23199 0.83154 0.89431 0.84844 -0.04177 -0.14660 0.14854 1.17432 0.81391 0.76976 0.23198 0.83155 0.89431 0.84843 -0.04181 -0.14660 0.14859 0.51444 0.28445 0.50976 0.26437 0.50976 0.26437 0.51444 0.28445 0.51201 0.23793 0.51535 0.28447 0.51201 0.23792 0.50766 0.21105 0.50766 0.21104 0.51413 0.22374 0.51413 0.22375 0.47173 0.16048 0.47173 0.16048 0.0001 -4.8857 -0.0117 4.8857 -146.6350 -161.0623 -154.5635 -0.0007 -0.0044 -1.3041 7.4519 -6.9754 -0.4765 -0.0007 -0.0044 -1.3041 -0.0821 -94.7768 9.9654 -0.0229 -62.4080 -50.0004 -0.0166 -18.2126 8.7308 -0.0060 -14246.6503 -2794.7927 -494.8492 -0.1344 -0.2307 -0.0225 -73.8681 -0.0716 -89.0392 -3421.3281 -2739.4664 -564.8375 -62.7220 -0.0405 -0.0025 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 0 367.97799999999984 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.002606 0.000000 5.552406 10.932379 0.000000 10.932387 5.552406 6.820770 0.000000 3.063044 12.779490 2.992090 9.471084 0.000000 12.779498 3.063044 9.471067 2.992090 11.838644 0.000000 6.518191 6.518217 5.479666 5.479669 6.514385 6.514404 0.000000 5.361894 7.797420 5.335054 6.728640 5.778918 7.910522 1.480210 0.000000 7.797401 5.361890 6.728720 5.335059 7.910554 5.778919 1.480212 2.464870 0.000000 4.129565 9.016468 4.113553 7.114851 4.254048 8.751525 2.507266 1.526117 3.808875 0.000000 9.016455 4.129565 7.114889 4.113553 8.751538 4.254049 2.507275 3.808858 1.526118 4.940800 0.000000 6.600780 6.600943 5.757650 5.757821 6.646427 6.646623 1.480289 2.465733 2.465744 3.074953 3.075064 0.000000 4.623969 9.138364 2.786751 6.352676 3.718180 8.389974 2.950738 2.555452 4.278801 1.416966 5.061209 3.474313 0.000000 9.138358 4.623969 6.352712 2.786751 8.389993 3.718180 2.950742 4.278744 2.555456 5.061189 1.416966 3.474456 4.778162 0.000000 2.814252 10.238279 4.626314 8.499091 3.763287 10.118798 3.742193 2.552530 4.988471 1.414452 6.230733 4.057859 2.440326 6.447049 0.000000 10.238269 2.814252 8.499113 4.626314 10.118801 3.763287 3.742213 4.988483 2.552527 6.230744 1.414452 4.057987 6.447067 2.440326 7.452524 0.000000 1.836019 11.391608 4.083179 9.109154 2.476331 11.009774 4.884414 3.834133 6.217833 2.430810 7.344256 5.085766 2.788167 7.363568 1.403195 8.626389 0.000000 11.391605 1.836020 9.109159 4.083179 11.009774 2.476332 4.884435 6.217832 3.834130 7.344260 2.430810 5.085930 7.363572 2.788167 8.626390 1.403194 9.720953 0.000000 4.092261 10.429066 1.810203 7.179626 2.423871 9.468715 4.323640 3.846539 5.678023 2.448385 6.400042 4.644505 1.403132 5.981947 2.816128 7.789214 2.410902 8.637545 0.000000 10.429067 4.092261 7.179637 1.810203 9.468727 2.423871 4.323649 5.677969 3.846542 6.400020 2.448385 4.644679 5.981933 1.403132 7.789200 2.816128 8.637543 2.410901 7.076953 0.000000 2.781009 11.527326 2.782966 8.566930 1.387277 10.764156 5.171608 4.392396 6.558718 2.867283 7.468249 5.379540 2.464036 7.215232 2.479042 8.824595 1.417108 9.775928 1.418458 8.374073 0.000000 11.527328 2.781009 8.566928 2.782966 10.764159 1.387278 5.171626 6.558690 4.392397 7.468240 2.867283 5.379724 7.215222 2.464036 8.824590 2.479042 9.775927 1.417108 8.374069 1.418457 9.624629 0.000000 5.273741 8.062607 6.220534 7.629225 6.249030 8.538969 2.167664 1.119656 2.881670 2.162836 4.337112 2.728402 3.446636 5.054372 2.633123 5.315146 4.028273 6.635747 4.603223 6.436817 4.879348 7.165094 0.000000 5.813076 7.854339 5.648722 6.822140 6.193411 7.984912 2.096634 1.108906 2.553145 2.157321 3.905776 3.394183 2.993836 4.383458 3.105489 5.063053 4.322781 6.288387 4.255509 5.770018 4.837771 6.637342 1.785446 0.000000 7.854338 5.813036 6.822364 5.648739 7.985038 6.193398 2.096634 2.553092 1.108906 3.905815 2.157315 3.394180 4.383604 2.993849 5.063043 3.105457 6.288426 4.322752 5.770177 4.255513 6.637451 4.837758 3.053637 2.145648 0.000000 8.062576 5.273744 7.629262 6.220534 8.538967 6.249032 2.167668 2.881736 1.119657 4.337141 2.162838 2.728361 5.054414 3.446637 5.315142 2.633126 6.635738 4.028275 6.436843 4.603224 7.165098 4.879349 2.860428 3.053830 1.785446 0.000000 7.584021 5.857087 6.104626 5.009127 7.353500 5.739406 2.123722 3.412704 2.691835 4.017751 2.705927 1.102594 4.143231 2.938853 5.085089 3.543147 6.025646 4.353727 5.269047 3.889717 6.151951 4.545922 3.764095 4.209610 3.726958 3.010185 0.000000 6.721452 6.721695 6.691117 6.691323 7.222798 7.223061 2.168839 2.805499 2.805507 3.579568 3.579708 1.117847 4.290124 4.290287 4.285951 4.286136 5.414291 5.414522 5.421583 5.421796 5.946978 5.947221 2.602439 3.747129 3.747088 2.602397 1.800222 0.000000 5.856897 7.584183 5.008856 6.104793 5.739135 7.353693 2.123720 2.691811 3.412711 2.705769 4.017841 1.102595 2.938620 4.143355 3.542989 5.085205 4.353514 6.025801 3.889447 5.269209 4.545661 6.152126 3.010254 3.726916 4.209606 3.764064 1.785353 1.800222 0.000000 5.717625 8.335444 2.924715 5.277472 4.595655 7.390194 2.637647 2.745872 3.809729 2.169597 4.322768 3.288551 1.093749 3.836036 3.427569 5.730083 3.881842 6.524743 2.173105 4.974448 3.453568 6.257639 3.790648 3.064183 3.932022 4.739446 3.714746 4.272963 2.957666 0.000000 8.335438 5.717625 5.277528 2.924716 7.390225 4.595656 2.637639 3.809641 2.745878 4.322734 2.169596 3.288667 3.836034 1.093749 5.730055 3.427568 6.524738 3.881842 4.974471 2.173106 6.257656 3.453569 4.739380 3.931819 3.064212 3.790648 2.957871 4.273080 3.714845 2.829305 0.000000 2.940541 10.391037 5.720637 9.210279 4.642847 10.582593 4.075403 2.773119 5.149668 2.186825 6.521101 4.344734 3.440494 6.952490 1.094511 7.624148 2.168534 8.885987 3.910463 8.327804 3.460759 9.246578 2.402788 3.283022 5.212316 5.255861 5.434894 4.298181 3.987469 4.341944 6.361229 0.000000 10.391024 2.940540 9.210302 5.720636 10.582593 4.642848 4.075425 5.149707 2.773113 6.521124 2.186825 4.344829 6.952518 3.440494 7.624154 1.094511 8.885987 2.168534 8.327821 3.910462 9.246584 3.460759 5.255879 5.212398 3.282978 2.402792 3.987563 4.298335 5.434985 6.361271 4.341944 7.638986 0.000000 2.459784 13.458516 3.986337 10.379468 0.994796 12.664835 7.078774 6.212684 8.472737 4.706923 9.417191 7.168137 4.426444 9.161436 3.928842 10.760329 2.531291 11.717547 3.254387 10.289944 1.963986 11.552219 6.532341 6.637334 8.540856 9.010399 7.949795 7.622552 6.257735 5.389018 8.193813 4.632228 11.149757 0.000000 13.458524 2.459785 10.379448 3.986337 12.664831 0.994796 7.078796 8.472719 6.212684 9.417185 4.706924 7.168331 9.161421 4.426444 10.760330 3.928842 11.717548 2.531292 10.289931 3.254387 11.552214 1.963986 9.010411 8.540760 6.637313 6.532343 6.257990 7.622821 7.949988 8.193788 5.389019 11.149763 4.632228 13.465087 0.000000 0.3995607 0.0705067 0.0609163 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= 248 248 248 248 251 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 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= 15225 NPrTT= 74417 LenC2= 11649 LenP2D= 35354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 246 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2623.01523813150 -2623.05275605653 -0.037517925032 -2623.36619809550 -0.313442038970 -2623.36231138125 0.003886714247 -2623.42582712715 -0.063515745894 -2623.42695952880 -0.001132401651 -2623.42713549866 -0.000175969863 -2623.42715270736 -0.000017208698 -2623.42737888305 -0.000226175690 -2623.42737860843 0.000000274617 -2623.42737885002 -0.000000241587 -2623.42737934048 -0.000000490463 -2623.42737935986 -0.000000019380 -2623.42737936057 -0.000000000708 -2623.42737936059 -0.000000000022 -2623.42737936063 -0.000000000038 -2623.42737936 16 2.615695830407e+03 -1.061110563240e+04 3.165923867158e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.11504078e-05 -1.92216917e+00 -4.59703563e-03 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 17 17 17 8 8 7 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 0.044495221 -0.023494941 -0.015556387 -0.044501312 -0.023493037 -0.015542315 -0.000809361 0.048672730 0.001564551 0.000815841 0.048673467 0.001552780 0.026554763 0.009296852 -0.008588602 -0.026556568 0.009298604 -0.008585297 -0.000001858 -0.019655948 0.006224334 -0.007322669 0.009299099 0.005481604 0.007323194 0.009297366 0.005480462 -0.003232089 -0.006769848 0.001309775 0.003229287 -0.006771323 0.001305287 -0.000000764 0.017437120 0.001251313 -0.007912870 0.000541011 0.003557779 0.007913717 0.000545593 0.003557445 -0.000590899 -0.003686253 0.000359387 0.000590878 -0.003685232 0.000358926 -0.033261246 0.017249681 0.011815967 0.033265790 0.017247581 0.011806672 -0.000806186 -0.037257744 -0.000844644 0.000801635 -0.037260902 -0.000835342 -0.008436584 -0.000629284 0.002950037 0.008437585 -0.000628928 0.002948552 0.000287164 -0.001984293 -0.002442933 -0.003514179 -0.000442233 -0.004793604 0.003517616 -0.000440415 -0.004792201 -0.000286744 -0.001982905 -0.002440127 -0.000476280 -0.000791778 0.000414300 0.000001686 -0.010989175 0.000815280 0.000475614 -0.000793543 0.000411883 0.000478557 -0.001327258 -0.000746791 -0.000479351 -0.001330308 -0.000747791 -0.000708252 -0.002500667 0.000055997 0.000707898 -0.002500866 0.000055780 -0.004049858 0.000428981 0.001319923 0.004050622 0.000428799 0.001318000 0.048673467 0.013692372 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2623.45319866669 -2623.45324656241 -0.000047895717 -2623.45324530113 0.000001261275 -2623.45325251295 -0.000007211820 -2623.45325302092 -0.000000507964 -2623.45325293940 0.000000081518 -2623.45325306566 -0.000000126267 -2623.45325307083 -0.000000005162 -2623.45325307163 -0.000000000802 -2623.45325307162 0.000000000005 -2623.45325307168 -0.000000000060 -2623.45325307 11 2.614521038641e+03 -1.053378254857e+04 3.127718403610e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114859. IVT= 253808 IEndB= 253808 NGot= 939524096 MDV= 187267918 LenX= 187267918 LenY= 187190193 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.733067 -100.733066 -100.708435 -100.708434 -18.814474 -18.814473 -14.014629 -10.002463 -10.002461 -9.987210 -9.987207 -9.979667 -9.979663 -9.947645 -9.947636 -9.938129 -9.938122 -9.936240 -9.936238 -9.928279 -9.928269 -9.920931 -9.211864 -9.211862 -9.187257 -9.187254 -7.037376 -7.037375 -7.024282 -7.024281 -7.023466 -7.023465 -7.013450 -7.013449 -6.999271 -6.999270 -6.998503 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0.314584 0.315273 0.318964 0.321021 0.330956 0.331729 0.338147 0.342929 0.350010 0.355202 0.361455 0.371509 0.372163 0.375217 0.377649 0.378784 0.383264 0.392764 0.396736 0.404012 0.407272 0.414273 0.426099 0.430342 0.440884 0.472121 0.474956 0.479113 0.489257 0.495749 0.498453 0.503765 0.505918 0.516796 0.532269 0.536223 0.547071 0.564713 0.580621 0.609103 0.611800 0.629467 0.631410 0.635935 0.647798 0.656757 0.662792 0.675071 0.677285 0.688236 0.688875 0.710954 0.719435 0.729425 0.735861 0.744951 0.745548 0.761401 0.778365 0.780612 0.809943 0.810040 0.825210 0.838266 0.855393 0.857613 0.890693 0.906053 0.921223 0.936412 0.942949 0.961699 0.965558 0.974280 0.988759 1.003567 1.011541 1.014392 1.045061 1.054100 1.055739 1.088654 1.092751 1.100141 1.122501 1.138749 1.146572 1.153092 1.158838 1.178706 1.202307 1.301218 1.321565 1.335026 1.359825 1.372976 1.418979 1.525266 1.714405 1.716457 5.848603 5.848621 5.874497 5.874575 5.881578 5.883117 5.895660 5.896220 5.907347 5.908241 5.911640 5.912806 8.777181 8.787431 8.841697 8.846881 22.239037 22.294569 22.506613 22.527636 22.534135 22.538437 22.548556 22.611486 22.617168 22.629665 22.648582 22.678971 22.697297 22.759502 22.778856 31.510631 41.500830 41.500841 217.674237 217.686182 217.750931 217.756870 137.016905 137.016905 137.016893 137.016893 29.116447 29.116447 22.049559 15.955439 15.955626 15.955166 15.955479 15.955190 15.955522 15.956810 15.957830 15.954596 15.955410 15.953875 15.953989 15.952801 15.953940 15.957206 21.398427 21.398425 21.398385 21.398379 20.479850 20.479850 20.496749 20.496749 20.498459 20.498459 20.478779 20.478779 20.497811 20.497811 20.498447 20.498447 2.562104 2.562134 1.717845 1.974448 2.043074 2.523341 2.518074 2.315432 2.427752 1.957610 1.960131 2.110897 2.102076 1.497154 1.705616 1.709100 1.797953 1.779228 1.859756 1.638702 1.642213 1.600406 1.372505 1.315320 1.543162 1.190954 1.808043 1.353828 1.694733 1.748681 1.722514 1.832226 1.251744 1.297441 1.467566 1.355029 1.392086 1.796794 1.772588 1.398967 1.239434 1.680636 1.873177 1.873566 2.093211 2.078660 1.790939 1.779865 2.407617 2.366644 1.920580 1.941518 2.449037 2.446526 1.732587 1.738818 1.842893 1.837268 1.675580 1.558797 1.562441 2.117766 2.325747 2.738441 1.777081 2.692073 2.752715 1.769062 1.781856 1.641999 1.452822 1.906555 1.351116 1.315497 1.388338 1.276267 1.256540 1.352217 1.433002 1.569651 1.030358 2.200092 2.132212 1.796720 1.457302 1.089362 1.367102 1.536800 1.585197 1.471347 1.710906 1.276323 1.238664 1.442292 1.397272 1.321288 1.622115 1.402710 1.673648 1.300793 1.658721 1.496917 1.787686 1.426006 1.552268 2.017486 1.734251 1.792312 1.798943 1.721932 1.833659 2.500559 2.004274 1.907952 2.216653 2.378447 1.923310 1.843216 2.027212 2.352474 1.890360 2.353266 2.411660 1.673269 1.734833 1.930161 1.661424 1.987821 2.151457 2.477164 1.920766 2.147112 2.424482 2.078062 2.688564 2.479242 2.162385 1.774110 2.499572 2.634023 3.080784 2.882578 2.712560 2.952254 3.030863 3.020698 2.903682 2.826840 2.962358 2.866685 2.678302 3.171916 3.160187 2.860806 2.713799 2.742115 2.709026 2.807415 2.778646 2.533315 2.441214 2.523577 2.760806 2.565018 2.850942 3.003104 2.844562 3.062054 2.725806 2.940787 2.712514 2.801497 2.734922 2.975680 2.864888 3.030834 2.833087 2.911485 2.949457 2.980526 2.776620 2.833467 3.243910 2.755880 2.866469 3.079112 3.255534 3.359031 3.044541 3.362095 2.709632 3.257924 3.378201 2.934724 2.881549 3.297897 2.957587 2.946991 2.952083 3.752166 5.066063 5.042774 16.516504 16.516501 16.517073 16.517150 16.576133 16.575822 16.516031 16.515974 16.568658 16.566638 16.524296 16.525612 34.848096 34.854598 34.887728 34.890651 57.406525 57.405519 57.409101 57.414082 57.404989 57.406988 57.393591 57.401575 57.400319 57.388280 57.388664 57.399333 57.400426 57.383779 57.385150 80.072393 105.845775 105.845775 561.904982 561.919452 561.981290 561.986441 2.614521038641D+03 PT3542S 2018-01-16T00:38:12.000+01:00 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 Cl Cl Cl O O N 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 -0.006044 -0.006045 0.039690 0.039687 -0.392815 -0.392814 -0.111578 -0.504614 -0.504583 0.559362 0.559355 -0.645363 -0.357581 -0.357605 -0.508798 -0.508803 -0.311757 -0.311756 -0.302871 -0.302857 0.475565 0.475564 0.201103 0.225863 0.225867 0.201111 0.250058 0.200180 0.250066 0.281284 0.281305 0.262123 0.262119 0.367793 0.367792 0.00000 -18.81447 -14.01463 -10.00246 -10.00246 -9.98721 -9.98721 -9.97967 -9.97966 -9.94765 -9.94764 -9.93813 -9.93812 -9.93624 -9.93624 -9.92828 -9.92827 -9.92093 -9.21186 -9.21186 -9.18726 -9.18725 -7.03738 -7.03737 -7.02428 -7.02428 -7.02347 -7.02347 -7.01345 -7.01345 -6.99927 -6.99927 -6.99850 -6.99850 -0.99940 -0.99940 -0.86436 -0.83291 -0.83070 -0.80561 -0.80523 -0.77112 -0.76492 -0.71833 -0.70304 -0.68170 -0.68163 -0.65506 -0.64999 -0.59418 -0.57889 -0.56985 -0.54997 -0.53858 -0.51903 -0.51655 -0.47349 -0.47139 -0.45478 -0.44158 -0.43283 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 0.97481 1.01008 1.08769 0.93654 1.78621 1.79839 1.80268 0.22856 0.22769 0.22782 0.71288 0.86679 0.91718 0.64898 0.88883 0.97682 0.74384 1.22401 0.97481 1.01008 1.08769 0.93654 1.78621 1.79839 1.80268 0.22856 0.22769 0.22782 0.71288 0.86680 0.91718 0.64898 0.88884 0.97681 0.74384 1.22401 0.97481 1.00995 1.09298 0.92358 1.80366 1.78118 1.80244 0.22698 0.22900 0.22775 0.93791 0.64888 0.91493 0.95168 0.54759 0.96949 0.74384 1.22401 0.97481 1.00995 1.09298 0.92358 1.80366 1.78118 1.80244 0.22698 0.22900 0.22775 0.93790 0.64888 0.91493 0.95168 0.54759 0.96949 1.13231 0.85941 0.95181 0.89383 0.98920 1.16709 1.29867 0.20343 0.38144 0.50678 1.13231 0.85941 0.95181 0.89383 0.98921 1.16709 1.29867 0.20343 0.38144 0.50678 1.15938 0.83093 0.82920 0.74206 0.89056 1.20882 0.91426 0.07860 0.43276 0.03041 1.17430 0.81414 0.72850 0.68723 0.82454 0.90359 0.91689 0.05734 0.18600 0.18765 1.17430 0.81414 0.72849 0.68724 0.82453 0.90358 0.91690 0.05733 0.18600 0.18766 1.17438 0.81398 0.75443 0.39691 0.89841 0.90449 0.78533 -0.17220 -0.29467 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0.51229 0.25795 0.51229 0.25796 0.51167 0.29089 0.51238 0.23823 0.50872 0.29602 0.51238 0.23823 0.50682 0.20693 0.50682 0.20694 0.51076 0.22517 0.51076 0.22517 0.47340 0.16065 0.47340 0.16066 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 Cl Cl Cl O O N 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 -0.059795 -0.059796 -0.010648 -0.010650 -0.383984 -0.383985 -0.116979 -0.480172 -0.480173 0.522174 0.522188 -0.638447 -0.370963 -0.370971 -0.492546 -0.492539 -0.241783 -0.241783 -0.244962 -0.244956 0.449899 0.449899 0.197442 0.229760 0.229755 0.197447 0.249388 0.195267 0.249392 0.286246 0.286243 0.264071 0.264070 0.365945 0.365945 0.00000 2.44822530e-05 -2.21847346e+00 1.67263652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -5.6388 0.4251 5.6548 -154.1184 -163.1033 -156.6685 -0.0008 0.0007 -1.3593 3.8450 -5.1399 1.2949 -0.0008 0.0007 -1.3593 -0.0624 -125.5155 -16.6332 -0.0223 -71.5457 -27.0354 -0.0220 -27.9336 0.0454 0.0019 -15222.3402 -2942.3680 -363.5782 0.0142 -0.0315 0.0759 15.8700 -0.0423 14.0039 -3599.9535 -2904.1001 -565.8989 -5.8489 -0.0059 0.0212 0 -2623.4532531 5.193E-9 4.305E-5 2.8586773,-3.8214151,0.9627377,-0.0005906,0.0005494,-1.010577 C01 [X(C15H13Cl4N1O2)] 0.0000245 -2.2184735 0.1672637 @ 0.000003755 -0.000009323 0.000001286 -0.000003897 -0.000009312 0.000001167 -0.000010907 0.000078948 -0.000002959 0.000010891 0.000079063 -0.000002821 0.000102941 0.000127610 -0.000024656 -0.000103016 0.000127636 -0.000024819 -0.000000233 0.000061863 0.000000118 0.000037365 -0.000034257 0.000014201 -0.000036166 -0.000033201 0.000013770 -0.000014113 0.000005132 0.000016232 0.000013956 0.000004936 0.000015136 -0.000001111 -0.000002326 -0.000028147 -0.000019182 0.000028560 -0.000007544 0.000019853 0.000028161 -0.000007797 0.000014346 0.000002107 -0.000008445 -0.000014470 0.000002324 -0.000008936 0.000011594 0.000008719 -0.000002572 -0.000011663 0.000008856 -0.000002499 0.000053793 -0.000112286 -0.000007062 -0.000053809 -0.000112426 -0.000007124 -0.000172784 -0.000087618 0.000036998 0.000172850 -0.000087821 0.000037092 -0.000008158 0.000004309 -0.000001629 -0.000002975 0.000003697 -0.000003770 0.000003250 0.000003550 -0.000003616 0.000009113 0.000005440 -0.000001324 -0.000000332 -0.000007503 0.000007553 -0.000000009 -0.000002619 -0.000006614 -0.000000935 -0.000007938 0.000007082 0.000001104 -0.000005603 0.000001213 -0.000001098 -0.000005811 0.000000775 -0.000002571 0.000001906 0.000001964 0.000002530 0.000001786 0.000001931 0.000012534 -0.000033265 -0.000002135 -0.000012447 -0.000033296 -0.000002047 367.97799999999984 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000241462 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13Cl4NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 367.97799999999984 0 1 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25483.inp" -scrdir="/scratch/" chk=000241462-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 000241462 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 35 35 35 16 16 14 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 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 0 2 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| 0.000177 0.000045 0.009001 0.003173 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.516669e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2168.0898920054 278 628 278 97 97 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 0 367.97799999999984 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.002606 0.000000 5.552406 10.932378 0.000000 10.932387 5.552406 6.820770 0.000000 3.063044 12.779490 2.992090 9.471084 0.000000 12.779498 3.063044 9.471066 2.992090 11.838644 0.000000 6.518191 6.518216 5.479665 5.479669 6.514385 6.514403 0.000000 5.361894 7.797420 5.335054 6.728641 5.778918 7.910522 1.480211 0.000000 7.797402 5.361889 6.728720 5.335060 7.910554 5.778918 1.480213 2.464870 0.000000 4.129564 9.016468 4.113553 7.114852 4.254048 8.751525 2.507266 1.526118 3.808876 0.000000 9.016455 4.129565 7.114888 4.113553 8.751537 4.254048 2.507275 3.808858 1.526118 4.940800 0.000000 6.600780 6.600942 5.757650 5.757822 6.646427 6.646622 1.480289 2.465733 2.465745 3.074953 3.075063 0.000000 4.623969 9.138364 2.786750 6.352677 3.718180 8.389974 2.950738 2.555452 4.278801 1.416966 5.061209 3.474313 0.000000 9.138358 4.623968 6.352711 2.786751 8.389993 3.718180 2.950742 4.278744 2.555457 5.061189 1.416965 3.474456 4.778162 0.000000 2.814252 10.238278 4.626313 8.499092 3.763286 10.118798 3.742193 2.552530 4.988472 1.414452 6.230733 4.057859 2.440326 6.447049 0.000000 10.238269 2.814252 8.499112 4.626314 10.118801 3.763286 3.742213 4.988483 2.552526 6.230745 1.414452 4.057987 6.447067 2.440325 7.452524 0.000000 1.836019 11.391608 4.083179 9.109155 2.476331 11.009774 4.884415 3.834133 6.217834 2.430810 7.344256 5.085767 2.788167 7.363568 1.403195 8.626389 0.000000 11.391604 1.836020 9.109158 4.083179 11.009773 2.476332 4.884435 6.217832 3.834130 7.344260 2.430810 5.085929 7.363572 2.788167 8.626389 1.403194 9.720953 0.000000 4.092261 10.429065 1.810202 7.179626 2.423871 9.468714 4.323640 3.846539 5.678023 2.448385 6.400041 4.644505 1.403132 5.981947 2.816128 7.789213 2.410902 8.637545 0.000000 10.429068 4.092260 7.179636 1.810203 9.468728 2.423870 4.323649 5.677970 3.846542 6.400021 2.448385 4.644680 5.981933 1.403132 7.789200 2.816128 8.637544 2.410901 7.076953 0.000000 2.781010 11.527326 2.782966 8.566931 1.387277 10.764156 5.171608 4.392396 6.558719 2.867283 7.468249 5.379541 2.464035 7.215232 2.479042 8.824595 1.417108 9.775927 1.418458 8.374073 0.000000 11.527329 2.781009 8.566928 2.782966 10.764160 1.387277 5.171626 6.558691 4.392397 7.468240 2.867284 5.379724 7.215223 2.464036 8.824590 2.479043 9.775928 1.417109 8.374069 1.418457 9.624629 0.000000 5.273742 8.062606 6.220533 7.629226 6.249031 8.538968 2.167664 1.119656 2.881670 2.162836 4.337112 2.728402 3.446636 5.054372 2.633124 5.315145 4.028274 6.635746 4.603224 6.436817 4.879348 7.165094 0.000000 5.813076 7.854339 5.648722 6.822141 6.193411 7.984911 2.096634 1.108905 2.553146 2.157321 3.905776 3.394183 2.993836 4.383459 3.105489 5.063053 4.322781 6.288387 4.255509 5.770019 4.837771 6.637343 1.785446 0.000000 7.854338 5.813036 6.822364 5.648739 7.985038 6.193397 2.096634 2.553091 1.108905 3.905815 2.157315 3.394180 4.383604 2.993849 5.063043 3.105457 6.288426 4.322752 5.770177 4.255513 6.637451 4.837759 3.053637 2.145648 0.000000 8.062577 5.273743 7.629262 6.220534 8.538968 6.249031 2.167669 2.881737 1.119657 4.337142 2.162838 2.728361 5.054415 3.446637 5.315143 2.633126 6.635739 4.028274 6.436843 4.603224 7.165098 4.879349 2.860428 3.053830 1.785445 0.000000 7.584021 5.857087 6.104626 5.009127 7.353500 5.739405 2.123723 3.412705 2.691836 4.017752 2.705926 1.102595 4.143231 2.938852 5.085089 3.543147 6.025647 4.353727 5.269047 3.889717 6.151952 4.545922 3.764095 4.209611 3.726958 3.010186 0.000000 6.721452 6.721695 6.691116 6.691323 7.222798 7.223060 2.168839 2.805499 2.805507 3.579569 3.579708 1.117847 4.290124 4.290286 4.285951 4.286135 5.414292 5.414521 5.421583 5.421796 5.946978 5.947221 2.602439 3.747129 3.747087 2.602397 1.800222 0.000000 5.856898 7.584183 5.008856 6.104794 5.739135 7.353693 2.123719 2.691811 3.412712 2.705770 4.017841 1.102595 2.938620 4.143354 3.542989 5.085204 4.353515 6.025800 3.889447 5.269209 4.545662 6.152126 3.010253 3.726915 4.209605 3.764064 1.785353 1.800222 0.000000 5.717625 8.335444 2.924714 5.277472 4.595655 7.390194 2.637647 2.745872 3.809730 2.169597 4.322768 3.288551 1.093748 3.836037 3.427568 5.730083 3.881842 6.524743 2.173105 4.974449 3.453568 6.257640 3.790648 3.064183 3.932023 4.739446 3.714746 4.272964 2.957667 0.000000 8.335439 5.717625 5.277527 2.924717 7.390225 4.595656 2.637638 3.809641 2.745878 4.322735 2.169595 3.288666 3.836034 1.093748 5.730055 3.427568 6.524738 3.881841 4.974471 2.173106 6.257656 3.453569 4.739380 3.931819 3.064212 3.790647 2.957870 4.273080 3.714844 2.829306 0.000000 2.940540 10.391036 5.720636 9.210279 4.642847 10.582592 4.075403 2.773119 5.149668 2.186824 6.521100 4.344734 3.440494 6.952489 1.094512 7.624148 2.168534 8.885986 3.910463 8.327804 3.460759 9.246578 2.402789 3.283022 5.212316 5.255861 5.434894 4.298181 3.987469 4.341944 6.361229 0.000000 10.391023 2.940540 9.210301 5.720636 10.582593 4.642847 4.075424 5.149707 2.773113 6.521124 2.186825 4.344829 6.952518 3.440493 7.624154 1.094511 8.885987 2.168533 8.327821 3.910462 9.246583 3.460759 5.255879 5.212397 3.282978 2.402792 3.987562 4.298335 5.434984 6.361271 4.341943 7.638986 0.000000 2.459785 13.458516 3.986337 10.379469 0.994795 12.664835 7.078774 6.212684 8.472738 4.706923 9.417190 7.168138 4.426444 9.161436 3.928841 10.760328 2.531291 11.717546 3.254387 10.289945 1.963986 11.552219 6.532341 6.637333 8.540856 9.010399 7.949795 7.622553 6.257735 5.389017 8.193813 4.632228 11.149757 0.000000 13.458524 2.459784 10.379447 3.986338 12.664831 0.994797 7.078795 8.472719 6.212683 9.417185 4.706924 7.168330 9.161421 4.426444 10.760330 3.928842 11.717548 2.531292 10.289931 3.254387 11.552214 1.963986 9.010411 8.540760 6.637313 6.532342 6.257990 7.622821 7.949988 8.193788 5.389019 11.149763 4.632228 13.465087 0.000000 C15H13Cl4NO2 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 0 367.97799999999984 AuxInfo=1/0/N:12,13,15,14,16,8,9,10,11,19,17,20,18,21,22,3,1,4,2,7,5,6/E:(2,3,4,5)(6,7)(8,9)(10,11,12,13)(14,15)(16,17,18,19)(21,22)/CRV:2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3/rA:35ClClClClOONCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s7;s7;s8;s9;s7;s10;s11;s10;s11;s1s15;s2s16;s3s13;s4s14;s5s17s19;s6s18s20;s8;s8;s9;s9;s12;s12;s12;s13;s14;s15;s16;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3995607 0.0705067 0.0609163 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= 15225 NPrTT= 74417 LenC2= 11649 LenP2D= 35354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 4.20D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 248 248 248 248 248 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -2623.07929659739 -2622.72685617773 0.352440419661 -2623.14877237928 -0.421916201556 -2622.91665646773 0.232115911551 -2623.44293788989 -0.526281422161 -2623.44650840622 -0.003570516325 -2623.45285045615 -0.006342049937 -2623.45319358485 -0.000343128699 -2623.45323279309 -0.000039208236 -2623.45323527254 -0.000002479454 -2623.45325092666 -0.000015654121 -2623.45325122294 -0.000000296279 -2623.45325106970 0.000000153241 -2623.45325148188 -0.000000412179 -2623.45325150531 -0.000000023429 -2623.45325150611 -0.000000000799 -2623.45325150626 -0.000000000149 -2623.45325150619 0.000000000069 -2623.45325151 18 2.614521065019e+03 -1.053378265832e+04 3.127718449787e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115311. IVT= 254260 IEndB= 254260 NGot= 939524096 MDV= 187267466 LenX= 187267466 LenY= 187189741 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762871759. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.76D-14 1.00D-09 XBig12= 5.31D+02 9.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.76D-14 1.00D-09 XBig12= 1.30D+02 2.76D+00. 105 vectors produced by pass 2 Test12= 1.76D-14 1.00D-09 XBig12= 7.84D-01 1.13D-01. 105 vectors produced by pass 3 Test12= 1.76D-14 1.00D-09 XBig12= 1.20D-03 2.81D-03. 91 vectors produced by pass 4 Test12= 1.76D-14 1.00D-09 XBig12= 2.32D-07 4.49D-05. 16 vectors produced by pass 5 Test12= 1.76D-14 1.00D-09 XBig12= 2.33D-11 6.42D-07. 3 vectors produced by pass 6 Test12= 1.76D-14 1.00D-09 XBig12= 6.10D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 530 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.535 0.001 249.500 0.001 5.265 101.656 507.617 0.002 518.231 0.002 16.810 161.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3363.600S 2018-01-16T00:52:27.000+01:00 -100.73307 -100.73307 -100.70843 -100.70843 -18.81447 -18.81447 -14.01462 -10.00246 -10.00246 -9.98721 -9.98721 -9.97967 -9.97966 -9.94764 -9.94764 -9.93813 -9.93812 -9.93624 -9.93624 -9.92828 -9.92827 -9.92093 -9.21186 -9.21186 -9.18726 -9.18725 -7.03738 -7.03738 -7.02428 -7.02428 -7.02347 -7.02347 -7.01345 -7.01345 -6.99927 -6.99927 -6.99850 -6.99850 -0.99940 -0.99940 -0.86436 -0.83291 -0.83070 -0.80561 -0.80523 -0.77112 -0.76492 -0.71833 -0.70304 -0.68170 -0.68163 -0.65506 -0.64999 -0.59418 -0.57889 -0.56985 -0.54997 -0.53858 -0.51903 -0.51655 -0.47349 -0.47139 -0.45478 -0.44158 -0.43283 -0.42885 -0.41754 -0.41719 -0.40431 -0.40286 -0.39923 -0.39717 -0.39053 -0.37432 -0.35981 -0.35565 -0.35317 -0.35212 -0.34429 -0.33230 -0.32753 -0.32748 -0.32675 -0.32578 -0.31460 -0.31364 -0.30293 -0.30107 -0.28576 -0.28495 -0.26987 -0.26961 -0.23397 -0.23365 -0.21590 -0.21304 -0.18910 -0.06339 -0.06297 -0.05729 -0.05655 -0.05631 -0.04843 -0.00493 -0.00287 0.03802 0.03869 0.05905 0.07722 0.07744 0.08405 0.08494 0.09065 0.09952 0.12145 0.12253 0.13366 0.13723 0.14695 0.14924 0.15404 0.15571 0.16854 0.17769 0.18732 0.19150 0.19545 0.19596 0.20004 0.21807 0.23428 0.23511 0.24820 0.25724 0.25990 0.26738 0.27005 0.27793 0.28099 0.30611 0.31458 0.31528 0.31897 0.32102 0.33096 0.33173 0.33815 0.34293 0.35001 0.35520 0.36146 0.37151 0.37216 0.37522 0.37765 0.37879 0.38326 0.39276 0.39673 0.40401 0.40727 0.41428 0.42610 0.43034 0.44088 0.47212 0.47496 0.47912 0.48926 0.49575 0.49845 0.50376 0.50592 0.51680 0.53227 0.53622 0.54707 0.56471 0.58062 0.60911 0.61181 0.62947 0.63141 0.63593 0.64780 0.65676 0.66279 0.67507 0.67729 0.68823 0.68887 0.71095 0.71944 0.72943 0.73586 0.74495 0.74555 0.76141 0.77837 0.78061 0.80994 0.81004 0.82521 0.83826 0.85539 0.85761 0.89069 0.90605 0.92122 0.93641 0.94295 0.96170 0.96556 0.97428 0.98876 1.00357 1.01154 1.01440 1.04506 1.05410 1.05574 1.08865 1.09276 1.10014 1.12250 1.13875 1.14658 1.15310 1.15884 1.17871 1.20231 1.30122 1.32157 1.33503 1.35983 1.37298 1.41898 1.52527 1.71440 1.71646 5.84860 5.84862 5.87449 5.87457 5.88158 5.88312 5.89566 5.89622 5.90735 5.90824 5.91164 5.91281 8.77718 8.78743 8.84170 8.84688 22.23904 22.29457 22.50661 22.52764 22.53413 22.53844 22.54856 22.61149 22.61717 22.62967 22.64858 22.67897 22.69730 22.75950 22.77886 31.51064 41.50083 41.50084 217.67424 217.68618 217.75093 217.75687 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 Cl Cl Cl O O N 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 -0.059795 -0.059796 -0.010648 -0.010651 -0.383988 -0.383987 -0.116986 -0.480150 -0.480151 0.522148 0.522161 -0.638468 -0.370938 -0.370946 -0.492559 -0.492552 -0.241794 -0.241793 -0.244952 -0.244945 0.449910 0.449909 0.197440 0.229755 0.229750 0.197446 0.249393 0.195265 0.249397 0.286242 0.286240 0.264076 0.264075 0.365945 0.365945 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 Cl Cl Cl O O N C C C C C C C C C C C C C C C -0.059795 -0.059796 -0.010648 -0.010651 -0.018042 -0.018042 -0.116986 -0.052954 -0.052955 0.522148 0.522161 0.055587 -0.084696 -0.084706 -0.228483 -0.228476 -0.241794 -0.241793 -0.244952 -0.244945 0.449910 0.449909 0.00000 -4.95840964e-05 -2.22093606e+00 -1.30461069e-01 3.13534622e+02 6.94205775e-04 2.49499637e+02 1.27426888e-03 5.26455231e+00 1.01655741e+02 -0.0012 0.0012 0.0017 1.5722 2.2648 4.3292 11.0591 13.8459 21.1025 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 10.9504 13.8204 21.0331 56.6724 81.2027 81.9716 100.9131 101.3913 137.0457 170.8195 175.1246 189.7323 196.8056 204.7918 208.2799 234.4455 250.8959 254.3513 287.7357 303.3772 338.3658 345.4863 352.0921 352.2611 356.1212 397.4893 414.8650 446.6675 447.1366 447.5442 492.0921 493.3695 522.2483 541.4853 558.6340 566.0730 595.0672 640.0021 715.2702 715.8146 740.5702 740.9987 764.3841 784.5746 826.5782 858.6157 871.2889 896.3445 905.5191 914.2971 921.5754 977.6412 996.4445 1036.1679 1046.4702 1047.4439 1118.4614 1138.9786 1140.1185 1148.8934 1179.0475 1190.7780 1197.5718 1226.3305 1231.2088 1269.9169 1272.9953 1288.4349 1300.7439 1325.1109 1366.4385 1389.2826 1393.0623 1401.3006 1404.8893 1437.2192 1455.1312 1469.5729 1475.1870 1478.2046 1480.1614 1482.3994 1569.5756 1571.0924 1609.9070 1610.3336 2849.4204 2861.0630 2883.8376 2986.4323 2989.8846 3045.7734 3100.6953 3154.0991 3154.1085 3167.3098 3168.6249 3495.4382 3495.5668 20.7028 9.2443 9.7651 4.9843 3.3705 9.0508 12.7479 13.1402 17.1929 6.1162 4.5599 6.3495 10.5197 4.7476 5.1519 1.0972 5.7105 5.8016 6.1790 3.7795 5.1712 5.9082 6.6671 16.9697 2.7176 3.7531 5.6645 1.1235 1.1014 4.6852 5.4836 5.5186 5.3293 5.2165 3.7638 4.4570 5.4459 4.5470 5.3950 5.6209 9.1863 9.0656 5.4898 5.2388 3.3927 1.4561 1.5881 4.0915 1.5082 1.3362 5.0236 1.7553 2.0704 2.1465 2.7740 2.9401 1.3124 1.5021 1.5339 2.7622 1.3918 1.9469 1.8731 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