Gaussian 09 GINC-KIMIK2032 CBGUSER 000212279 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 353.09879999999976 0 1 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14411.inp" -scrdir="/scratch/" chk=000212279.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 000212279 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 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 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 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 3 3 4 5 5 5 6 6 7 7 8 8 10 10 10 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 23 21 22 11 18 12 12 13 26 8 24 9 24 9 35 11 12 14 15 19 20 16 25 17 27 17 28 31 24 29 30 22 32 21 33 23 23 34 1.8247 1.8243 1.4236 1.4804 1.2714 1.3893 1.416 1.0308 1.3677 1.3674 1.3542 1.3952 1.3897 1.0205 1.4386 1.5246 1.421 1.4126 1.4228 1.4251 1.4056 1.095 1.4088 1.0945 1.4112 1.0943 1.0952 1.4979 1.1016 1.1008 1.404 1.0905 1.4015 1.0939 1.4095 1.4083 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 12 13 8 9 6 6 9 7 11 11 12 3 3 10 4 4 5 5 5 19 10 10 16 11 11 17 14 14 17 15 15 16 3 3 3 24 24 29 13 13 22 13 13 21 1 1 20 2 2 19 21 21 22 6 6 7 3 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 26 26 24 24 9 35 35 8 12 14 14 10 15 15 5 10 10 19 20 20 16 25 25 17 27 27 17 28 28 16 31 31 24 29 30 29 30 30 22 32 32 21 33 33 20 23 23 19 23 23 22 34 34 7 18 18 120.1947 127.1265 115.4602 117.4042 101.1018 107.4176 114.8339 122.8269 122.3368 104.1689 129.6412 116.9394 113.419 118.6907 120.3007 120.8595 122.3216 119.1117 118.5605 122.8846 116.9651 120.1483 122.419 116.1382 121.4428 120.287 120.824 118.8738 119.4386 120.1517 120.4088 120.048 119.3963 120.5514 110.1608 104.7718 112.2442 110.8191 109.3024 109.4844 118.0566 119.8957 122.0468 118.7045 120.537 120.7292 118.6386 118.248 123.1127 118.265 117.9918 123.7431 116.229 121.8515 121.9189 112.476 124.2065 123.3166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 11 13 13 26 26 12 12 26 26 24 24 8 8 24 9 9 6 35 12 12 14 14 11 11 14 14 11 11 12 12 3 3 10 10 5 5 20 20 5 5 19 19 10 10 25 25 11 11 27 27 14 14 28 28 3 3 29 29 30 30 13 13 32 32 13 13 33 33 1 1 20 20 2 2 19 19 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 11 11 18 18 18 12 12 12 12 13 13 13 13 8 8 24 24 9 24 24 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 24 24 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 23 10 15 24 29 30 4 10 4 10 19 20 19 20 9 35 7 18 8 6 18 7 7 3 15 3 15 4 5 4 5 16 25 16 25 17 27 17 27 22 32 22 32 21 33 21 33 17 28 17 28 16 31 16 31 15 31 15 31 6 7 6 7 6 7 2 23 2 23 1 23 1 23 22 34 22 34 21 34 21 34 152.8064 -31.5945 -98.1068 142.6596 23.9395 -0.0488 -179.1318 -178.9146 2.0024 -6.1015 174.4094 172.745 -6.7441 0.3669 179.8136 -0.1519 -179.8303 0.3079 -0.1044 179.5772 -0.4414 -179.8911 -3.7619 -179.3354 175.9698 0.3962 176.0768 -4.8103 -3.6625 175.4505 0.4447 -179.6532 -179.7805 0.1216 -176.4819 2.0831 -0.9794 177.5856 -178.7961 1.5248 0.6773 -179.0017 178.6332 -3.3195 -0.8707 177.1766 -0.6989 179.6452 179.4041 -0.2518 0.7235 179.9703 -177.8692 1.3775 0.1024 -179.1355 179.7574 0.5194 120.2083 -59.4359 -124.3118 56.0439 -3.5626 176.7931 179.8558 -0.0205 -0.4725 179.6512 -179.8872 0.4202 2.0695 -177.6232 -179.4833 0.2286 0.2104 179.9223 179.7059 -0.0058 -0.4175 179.8709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 210 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= 77563 LenC2= 12437 LenP2D= 38438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.93D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00300 0.00761 0.00998 0.01354 0.01474 0.01588 0.01615 0.01704 0.01762 0.01844 0.01896 0.01902 0.01922 0.01928 0.01954 0.01965 0.01970 0.01973 0.01988 0.01998 0.02012 0.02024 0.02043 0.02485 0.03282 0.04259 0.04629 0.05049 0.05737 0.06955 0.07445 0.11872 0.14107 0.15499 0.15991 0.16001 0.16007 0.16008 0.16022 0.16041 0.16120 0.16266 0.19852 0.21748 0.22032 0.22869 0.23443 0.23540 0.23583 0.24055 0.24292 0.24300 0.24377 0.24983 0.25001 0.25085 0.25628 0.25740 0.27561 0.30024 0.30903 0.33241 0.33565 0.33778 0.34014 0.34224 0.34256 0.34325 0.34337 0.34495 0.34626 0.35098 0.36585 0.36923 0.39424 0.39671 0.40273 0.41340 0.42099 0.42560 0.42728 0.42987 0.43351 0.43473 0.43978 0.44282 0.44444 0.44665 0.45262 0.45672 0.46662 0.48623 0.50225 0.53034 0.55080 0.57841 0.76058 0.89019 RFO step: Lambda=-9.52324816D-08. 1 2 3 0.00167363 0.00000125 0.00000000 0.00000064 0.00000002 0.00000002 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 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 3.44542 3.44471 2.68544 2.79319 2.40335 2.63354 2.67186 1.94926 2.57850 2.58840 2.55810 2.64028 2.63239 1.92853 2.70151 2.86352 2.68162 2.67127 2.68959 2.69265 2.65932 2.06911 2.66768 2.06497 2.66913 2.06778 2.06992 2.82985 2.08003 2.08488 2.65371 2.06031 2.64949 2.06828 2.66226 2.66259 2.06296 2.10131 2.23305 2.00324 2.04678 1.76765 1.87308 2.00202 2.14506 2.13609 1.82056 2.22196 2.05023 2.01100 2.03670 2.13271 2.11377 2.15010 2.10126 2.03171 2.15299 2.03722 2.09297 2.12959 2.03065 2.12293 2.08940 2.11238 2.08079 2.08306 2.09734 2.10276 2.10011 2.08006 2.10299 1.96534 1.81444 1.92310 1.90258 1.94178 1.91192 2.06078 2.09114 2.13126 2.07753 2.10705 2.09857 2.06938 2.06864 2.14516 2.06359 2.05844 2.16115 2.02876 2.12678 2.12764 1.96145 2.17666 2.14507 -2.96701 0.17049 -1.52119 2.70521 0.65791 0.00162 -3.12424 -3.12346 0.03386 -0.03020 3.11326 3.09453 -0.04520 -0.00125 3.13506 0.00313 -3.14030 0.00289 -0.00400 3.13940 -0.00106 -3.13741 -0.02328 3.12236 3.11778 -0.01977 3.07005 -0.08680 -0.07101 3.05532 0.00489 -3.13126 -3.13718 0.00987 -3.11669 0.06290 0.02063 -3.08296 -3.13670 0.00661 0.00297 -3.13691 3.13583 -0.01538 -0.00397 3.12802 0.00903 -3.13961 -3.13830 -0.00376 -0.00615 -3.13994 3.09813 -0.03565 -0.00845 3.12523 3.14022 -0.00929 1.67742 -1.46620 -2.60170 0.53787 -0.49143 2.64814 3.14076 0.00002 -0.00259 3.13986 -3.14060 0.00203 0.01056 -3.13000 -3.13970 0.00030 0.00086 3.14085 3.14053 0.00053 -0.00192 3.14127 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00011 0.00003 -0.00002 -0.00001 -0.00006 0.00001 0.00007 -0.00003 -0.00004 -0.00005 -0.00001 -0.00001 0.00003 0.00002 -0.00006 0.00004 0.00003 0.00001 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00005 0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00009 0.00001 0.00001 -0.00001 0.00004 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00002 0.00000 0.00000 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0.00012 0.00003 0.00003 0.00005 0.00005 0.00116 0.00120 0.00116 0.00120 0.00118 0.00122 0.00003 0.00003 -0.00001 -0.00001 0.00005 0.00004 0.00006 0.00006 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00004 -0.00002 -0.00004 0.00002 -0.00002 0.00009 0.00007 -0.00001 -0.00004 -0.00001 0.00002 -0.00007 0.00001 -0.00001 -0.00003 -0.00003 0.00000 -0.00003 -0.00002 0.00004 0.00002 -0.00002 0.00002 -0.00004 0.00000 -0.00003 0.00001 0.00004 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00013 0.00005 -0.00001 -0.00003 -0.00023 -0.00005 0.00023 -0.00011 -0.00012 -0.00011 0.00000 -0.00005 0.00004 0.00001 -0.00012 0.00012 0.00007 0.00000 -0.00006 -0.00003 -0.00003 0.00005 -0.00005 0.00000 0.00005 -0.00010 -0.00010 0.00020 0.00006 0.00002 -0.00009 0.00001 0.00007 -0.00009 -0.00017 0.00003 -0.00004 -0.00016 0.00023 0.00010 -0.00001 -0.00001 0.00002 -0.00006 -0.00001 0.00007 0.00003 -0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00016 0.00002 -0.00018 0.00117 0.00133 -0.00144 -0.00118 -0.00129 0.00075 0.00075 0.00005 0.00006 -0.00155 -0.00149 -0.00084 -0.00078 -0.00026 0.00005 0.00007 0.00033 -0.00027 0.00014 -0.00012 0.00035 0.00004 -0.00037 -0.00052 -0.00018 -0.00033 0.00034 0.00034 0.00016 0.00015 0.00011 0.00004 0.00028 0.00021 0.00018 0.00045 0.00034 0.00061 0.00001 0.00018 -0.00005 0.00012 -0.00006 -0.00010 0.00000 -0.00005 0.00010 0.00008 0.00017 0.00015 -0.00012 -0.00004 -0.00039 -0.00031 -0.00010 -0.00018 -0.00008 -0.00015 -0.00131 -0.00102 -0.00147 -0.00118 -0.00131 -0.00102 -0.00002 0.00008 -0.00019 -0.00009 -0.00007 0.00003 -0.00003 0.00007 0.00010 0.00006 0.00000 -0.00004 0.00004 0.00009 -0.00006 -0.00002 0.00006 0.00000 0.00018 0.00008 0.00001 -0.00005 0.00003 0.00002 -0.00005 0.00000 -0.00001 -0.00004 -0.00004 -0.00001 -0.00012 -0.00001 0.00007 0.00002 -0.00003 0.00004 -0.00005 0.00000 -0.00004 0.00002 0.00007 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00020 0.00005 -0.00003 -0.00001 -0.00021 0.00000 0.00023 -0.00009 -0.00013 -0.00014 0.00000 -0.00005 0.00005 0.00004 -0.00021 0.00018 0.00009 -0.00001 -0.00008 -0.00006 -0.00005 0.00010 -0.00007 -0.00002 0.00009 -0.00014 -0.00009 0.00022 0.00008 0.00004 -0.00011 0.00000 0.00010 -0.00011 -0.00023 -0.00002 0.00005 -0.00003 0.00012 0.00010 -0.00004 0.00000 0.00004 -0.00010 -0.00006 0.00016 0.00004 -0.00008 0.00003 0.00002 0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00012 -0.00012 0.00000 0.00138 0.00166 -0.00151 -0.00135 -0.00148 0.00084 0.00094 0.00028 0.00037 -0.00178 -0.00170 -0.00120 -0.00112 -0.00020 0.00008 0.00004 0.00035 -0.00023 0.00013 -0.00017 0.00028 0.00001 -0.00022 -0.00050 -0.00001 -0.00028 0.00024 0.00014 0.00003 -0.00006 0.00011 0.00008 0.00029 0.00026 -0.00001 0.00015 0.00028 0.00045 0.00004 0.00025 -0.00005 0.00016 -0.00012 -0.00018 -0.00004 -0.00010 0.00007 0.00002 0.00010 0.00005 -0.00010 -0.00002 -0.00026 -0.00019 -0.00007 -0.00015 -0.00003 -0.00010 -0.00015 0.00019 -0.00032 0.00002 -0.00013 0.00021 0.00001 0.00011 -0.00020 -0.00010 -0.00003 0.00007 0.00003 0.00013 0.00008 0.00006 -0.00001 -0.00004 0.00002 0.00004 -0.00008 -0.00005 3.44547 3.44471 2.68562 2.79327 2.40335 2.63349 2.67188 1.94928 2.57845 2.58841 2.55809 2.64024 2.63236 1.92852 2.70139 2.86351 2.68169 2.67129 2.68956 2.69269 2.65927 2.06912 2.66764 2.06499 2.66920 2.06779 2.06992 2.82982 2.08003 2.08488 2.65372 2.06031 2.64946 2.06828 2.66228 2.66258 2.06296 2.10111 2.23310 2.00321 2.04677 1.76744 1.87308 2.00225 2.14497 2.13595 1.82043 2.22197 2.05017 2.01104 2.03673 2.13250 2.11394 2.15019 2.10125 2.03164 2.15293 2.03718 2.09307 2.12952 2.03063 2.12302 2.08927 2.11229 2.08100 2.08314 2.09738 2.10265 2.10011 2.08017 2.10288 1.96511 1.81443 1.92315 1.90255 1.94190 1.91202 2.06074 2.09114 2.13131 2.07743 2.10699 2.09872 2.06942 2.06856 2.14520 2.06361 2.05844 2.16113 2.02879 2.12675 2.12764 1.96157 2.17654 2.14507 -2.96564 0.17214 -1.52270 2.70386 0.65643 0.00247 -3.12330 -3.12319 0.03423 -0.03199 3.11156 3.09333 -0.04631 -0.00145 3.13514 0.00317 -3.13996 0.00266 -0.00387 3.13922 -0.00078 -3.13740 -0.02350 3.12186 3.11777 -0.02006 3.07029 -0.08666 -0.07098 3.05526 0.00499 -3.13118 -3.13689 0.01013 -3.11670 0.06305 0.02091 -3.08252 -3.13666 0.00685 0.00292 -3.13675 3.13571 -0.01556 -0.00400 3.12792 0.00910 -3.13959 -3.13820 -0.00370 -0.00625 -3.13996 3.09787 -0.03585 -0.00852 3.12509 3.14019 -0.00939 1.67727 -1.46601 -2.60201 0.53789 -0.49156 2.64835 3.14077 0.00013 -0.00279 3.13976 -3.14063 0.00210 0.01059 -3.12987 -3.13962 0.00036 0.00084 3.14082 3.14055 0.00058 -0.00199 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000108 0.000017 0.009769 0.001674 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663665e-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 3 3 4 5 5 5 6 6 7 7 8 8 10 10 10 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 20 20 21 22 23 21 22 11 18 12 12 13 26 8 24 9 24 9 35 11 12 14 15 19 20 16 25 17 27 17 28 31 24 29 30 22 32 21 33 23 23 34 1.8232 1.8229 1.4211 1.4781 1.2718 1.3936 1.4139 1.0315 1.3645 1.3697 1.3537 1.3972 1.393 1.0205 1.4296 1.5153 1.4191 1.4136 1.4233 1.4249 1.4073 1.0949 1.4117 1.0927 1.4124 1.0942 1.0954 1.4975 1.1007 1.1033 1.4043 1.0903 1.4021 1.0945 1.4088 1.409 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 12 13 8 9 6 6 9 7 11 11 12 3 3 10 4 4 5 5 5 19 10 10 16 11 11 17 14 14 17 15 15 16 3 3 3 24 24 29 13 13 22 13 13 21 1 1 20 2 2 19 21 21 22 6 6 7 3 5 5 5 6 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 18 13 26 26 24 24 9 35 35 8 12 14 14 10 15 15 5 10 10 19 20 20 16 25 25 17 27 27 17 28 28 16 31 31 24 29 30 29 30 30 22 32 32 21 33 33 20 23 23 19 23 23 22 34 34 7 18 18 120.3964 127.9442 114.7775 117.272 101.2791 107.3195 114.7076 122.9029 122.3888 104.3106 127.309 117.4694 115.2215 116.6942 122.1955 121.1099 123.1918 120.3934 116.4086 123.3574 116.7242 119.9184 122.0168 116.3475 121.6349 119.7141 121.0303 119.2203 119.3504 120.1689 120.4794 120.3274 119.1789 120.4922 112.6059 103.96 110.1855 109.0096 111.2557 109.5449 118.0742 119.8132 122.1125 119.0337 120.7249 120.2391 118.567 118.5242 122.9088 118.235 117.9399 123.825 116.2396 121.8554 121.9049 112.3828 124.7135 122.9036 -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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 11 11 11 13 13 26 26 12 12 26 26 24 24 8 8 24 9 9 6 35 12 12 14 14 11 11 14 14 11 11 12 12 3 3 10 10 5 5 20 20 5 5 19 19 10 10 25 25 11 11 27 27 14 14 28 28 3 3 29 29 30 30 13 13 32 32 13 13 33 33 1 1 20 20 2 2 19 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 8 8 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 11 11 18 18 18 12 12 12 12 13 13 13 13 8 8 24 24 9 24 24 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 19 19 19 19 20 20 20 20 16 16 16 16 17 17 17 17 17 17 17 17 24 24 24 24 24 24 22 22 22 22 21 21 21 21 23 23 23 23 23 23 23 10 15 24 29 30 4 10 4 10 19 20 19 20 9 35 7 18 8 6 18 7 7 3 15 3 15 4 5 4 5 16 25 16 25 17 27 17 27 22 32 22 32 21 33 21 33 17 28 17 28 16 31 16 31 15 31 15 31 6 7 6 7 6 7 2 23 2 23 1 23 1 23 22 34 22 34 21 34 21 -169.9973 9.7683 -87.1578 154.9974 37.6956 0.093 -179.0057 -178.9612 1.9401 -1.7305 178.3765 177.3034 -2.5896 -0.0715 179.6259 0.1792 -179.9261 0.1655 -0.229 179.8741 -0.061 -179.7602 -1.3338 178.8979 178.6354 -1.1329 175.9011 -4.9734 -4.0687 175.0568 0.28 -179.4077 -179.7471 0.5652 -178.5734 3.6038 1.1821 -176.6408 -179.7196 0.3786 0.1702 -179.7316 179.6696 -0.8809 -0.2274 179.2221 0.5176 -179.8864 -179.8112 -0.2152 -0.3527 -179.9052 177.5098 -2.0428 -0.4839 179.0627 179.9213 -0.532 96.109 -84.007 -149.0662 30.8177 -28.1567 151.7273 179.9522 0.0012 -0.1484 179.9006 -179.943 0.1163 0.6048 -179.3359 -179.8916 0.0169 0.0491 179.9576 179.939 0.0305 -0.1099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 353.09879999999976 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.552895 0.000000 6.823609 8.108501 0.000000 7.021176 4.993446 4.353258 0.000000 5.199433 5.272113 2.859695 2.331393 0.000000 7.751137 10.136865 3.535824 6.818214 5.292420 0.000000 5.482245 8.411710 3.056125 5.980951 3.939015 2.296719 0.000000 7.206548 9.916811 4.402853 7.162602 5.536626 1.367703 2.164778 0.000000 5.834662 8.907248 4.246941 6.732497 4.854763 2.323436 1.354165 1.389681 0.000000 7.654003 7.143923 2.462266 2.413916 2.505969 5.080814 4.814218 5.800428 5.710725 0.000000 7.822753 8.219815 1.423629 3.779663 3.110178 4.101400 4.130540 5.052275 5.124056 1.438605 0.000000 6.530349 5.628516 3.096656 1.271394 1.389292 5.681166 4.831162 6.104537 5.689662 1.524614 2.681904 0.000000 4.110351 4.101244 4.113645 2.924244 1.416001 6.215561 4.499740 6.200571 5.267478 3.863793 4.519913 2.511961 0.000000 8.926240 7.708676 3.737673 2.715891 3.734086 6.035485 6.098021 6.804770 6.881608 1.420954 2.437401 2.462852 4.971795 0.000000 9.167903 9.550585 2.459948 4.885641 4.515695 4.343612 5.002492 5.510053 5.892422 2.479856 1.412581 3.940724 5.928563 2.807462 0.000000 10.123932 9.110641 4.249895 4.117860 4.967064 6.201451 6.718543 7.147148 7.467502 2.477129 2.827885 3.796812 6.279014 1.405560 2.442797 0.000000 10.228969 9.946485 3.748191 5.021584 5.279713 5.441063 6.244139 6.560393 7.026887 2.861131 2.446915 4.375033 6.680207 2.432471 1.408801 1.411216 0.000000 7.231570 9.297538 1.480364 5.744462 4.099570 2.533034 2.546701 3.574311 3.654026 3.778227 2.517553 4.483168 5.210154 4.929702 2.960669 5.176612 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4.986092 4.001198 1.103269 7.082861 5.908172 7.228087 8.186656 8.303624 2.158146 5.977566 3.786510 2.193419 5.999914 1.800355 0.000000 11.059806 11.085006 4.644905 6.122348 6.284018 4.717340 6.509275 5.814677 6.821723 3.947324 3.431240 5.456421 7.694995 3.431572 2.168036 2.182860 1.095353 4.977257 8.501988 8.493337 9.879986 9.885810 10.554264 5.252391 4.356597 5.949487 2.479379 2.523285 6.015810 4.495833 0.000000 5.728699 2.926914 5.359800 2.155566 2.752821 8.539403 7.804931 9.212928 8.855374 4.270676 5.368544 2.773370 2.181140 4.901876 6.682782 6.308354 7.076664 6.729205 1.090270 3.452199 3.905491 2.188252 3.470948 7.590887 4.464973 3.770043 7.555198 6.947509 6.710998 7.318322 8.164081 0.000000 2.900218 5.712020 3.626580 4.886506 2.639669 6.107640 4.488949 6.488855 5.685557 4.841360 4.749789 4.030447 2.195857 6.218216 6.045559 7.261834 7.182398 4.230050 3.462004 1.094487 2.170081 3.889188 3.452624 4.810124 6.579332 2.323263 6.337629 8.287278 3.686391 5.171733 8.163164 4.363439 0.000000 2.934234 2.921160 7.587146 6.337071 5.363271 10.372894 8.734931 10.691300 9.804786 7.769064 8.326610 6.357876 3.951353 8.818873 9.736360 10.159504 10.566499 8.472082 3.470153 3.460134 2.190860 2.191537 1.091669 9.125801 8.644853 5.869254 10.292606 10.979200 7.934619 9.312601 11.645848 4.373386 4.354498 0.000000 9.785513 12.409106 5.288427 8.888745 7.471177 2.101463 3.145819 1.020532 2.122485 6.815312 5.603554 7.738211 8.466954 7.492123 5.142644 7.176209 6.043929 4.527071 9.757088 8.331797 9.514142 10.747098 10.689717 3.101981 8.477448 6.599743 4.352764 7.977940 5.187038 4.810283 6.071020 10.058177 7.463181 11.613881 0.000000 0.2571327 0.1083460 0.0787602 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= 261 261 261 261 261 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 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 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= 77563 LenC2= 12208 LenP2D= 37749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.88D-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= 260 260 260 260 260 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1920.66854151136 -1919.96902777641 0.699513734954 -1920.60099830314 -0.631970526733 -1920.97452135647 -0.373523053328 -1920.99264021777 -0.018118861296 -1921.02521827460 -0.032578056830 -1921.02973376425 -0.004515489657 -1921.03054217075 -0.000808406494 -1921.03061468884 -0.000072518092 -1921.03062174354 -0.000007054704 -1921.03064873067 -0.000026987125 -1921.03064598203 0.000002748636 -1921.03064961307 -0.000003631034 -1921.03064957574 0.000000037331 -1921.03064965790 -0.000000082161 -1921.03064966080 -0.000000002899 -1921.03064966144 -0.000000000642 -1921.03064966140 0.000000000032 -1921.03064966150 -0.000000000097 -1921.03064966 19 1.913870113955e+03 -8.819628825413e+03 2.835054247844e+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. -2.64476978e+00 2.53543144e+00 -5.42361310e-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 17 8 8 7 7 7 7 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 -0.000256431 -0.000187091 -0.000102602 -0.000226310 0.000253345 0.000028648 0.006189973 -0.005245912 -0.001683938 -0.000138125 -0.001689420 -0.000446706 -0.005813347 0.006661846 0.001735200 -0.000384988 0.000166286 -0.000758873 0.002384453 -0.001322327 0.001117815 -0.000655223 0.000599685 -0.001045073 -0.000216480 -0.000183304 0.000342833 -0.000409302 0.005028055 0.001777548 0.002866014 -0.003035421 -0.000470738 -0.003310556 0.000193050 -0.000170672 0.001140192 0.000778000 0.000482143 -0.000991403 -0.000130736 -0.000240152 -0.001380543 -0.001357461 -0.000862012 -0.000417354 -0.000791001 -0.000407687 -0.001360219 0.000424189 -0.000003099 0.000748674 -0.000084274 0.000158854 0.000799141 -0.000803360 0.000104248 -0.001063099 -0.000469212 -0.000970433 0.000931065 0.000391590 0.000136870 0.000367875 0.000205048 0.000038669 -0.000220657 0.000187653 0.000022222 0.000007066 -0.000779128 0.000699738 -0.000221624 0.000265286 0.000073446 0.000286559 -0.000031616 -0.000510867 -0.000200583 -0.000972272 -0.000209480 0.000069790 -0.000076925 -0.000017315 0.000411008 -0.000148172 -0.000102984 0.000979948 0.000842730 0.000308004 -0.000148001 -0.000049247 -0.000021556 0.000583537 0.000589911 0.000179250 -0.000262726 0.000717061 0.000689867 0.000050680 0.000085922 0.000025830 -0.000139006 -0.000032779 0.000103000 0.006661846 0.001526093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1921.03493511275 -1921.03501463180 -0.000079519058 -1921.03501409454 0.000000537265 -1921.03508856501 -0.000074470466 -1921.03508628218 0.000002282821 -1921.03508933561 -0.000003053429 -1921.03508922321 0.000000112400 -1921.03508939663 -0.000000173422 -1921.03508939766 -0.000000001024 -1921.03508939809 -0.000000000429 -1921.03508939812 -0.000000000034 -1921.03508939815 -0.000000000028 -1921.03508940 12 1.913914225072e+03 -8.758495020243e+03 2.804262399359e+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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97466 1.01025 1.08886 0.93023 1.79479 1.79054 1.80216 0.22789 0.22822 0.22788 0.82237 0.76824 0.91022 0.80968 0.73133 0.97315 0.74384 1.22402 0.97469 1.01017 1.08938 0.92974 1.80087 1.78410 1.80249 0.22739 0.22875 0.22786 0.90018 0.68604 0.91438 0.92011 0.61070 0.98004 1.13229 0.85944 0.93418 0.91903 1.15222 0.99871 1.28789 0.38174 0.22815 0.46669 1.13251 0.85920 0.97068 0.86694 1.30955 1.03009 1.04102 0.45205 0.22146 0.39350 1.15913 0.83106 0.82253 0.76933 0.96643 1.02496 1.13478 0.11823 0.20791 0.45968 1.16010 0.82991 0.91801 0.81737 1.11637 0.85706 0.84332 0.24892 0.16389 0.07614 1.16013 0.82986 0.92364 0.80698 1.11813 0.84570 0.85375 0.28718 0.17161 0.11397 1.15945 0.83083 0.86950 0.69186 0.94424 1.05092 1.03023 0.18262 0.31826 0.27654 1.16046 0.82958 0.95326 0.84448 0.83154 0.93415 0.94654 0.07579 0.23081 0.18127 1.17431 0.81385 0.74627 0.51379 0.90229 0.89301 0.82318 -0.00963 -0.13647 0.22818 1.17447 0.81379 0.77194 0.34592 0.84272 0.86054 0.81808 -0.00507 -0.11897 0.17861 1.17451 0.81395 0.78677 0.25535 0.88330 0.85480 0.75339 0.10100 0.06639 0.16820 1.17440 0.81411 0.76788 0.29801 0.82532 0.94401 0.80038 -0.09931 -0.25042 0.19450 1.17441 0.81398 0.75680 0.56941 0.90856 0.95907 0.73532 -0.00428 0.17848 0.20365 1.17430 0.81409 0.74911 0.52190 0.89047 0.95025 0.80294 0.03097 0.15454 0.25497 1.17438 0.81415 0.75233 0.53751 0.92376 0.91773 0.77579 0.08037 0.03416 0.24003 1.17443 0.81410 0.75752 0.54122 0.93000 0.91589 0.75055 0.13847 -0.01245 0.22732 1.17435 0.81418 0.74452 0.65691 1.00823 0.70190 0.90367 0.21950 0.02764 0.11950 1.17431 0.81403 0.74913 0.55199 0.91815 0.93238 0.78908 -0.00411 0.16955 0.21607 1.17429 0.81407 0.74356 0.55726 0.89581 0.93231 0.81603 0.08450 0.20056 0.24265 1.17450 0.81396 0.75161 0.62956 0.87486 0.83293 0.82632 -0.06601 -0.05551 0.24138 1.17450 0.81391 0.74893 0.66998 0.93457 0.77285 0.82352 -0.07224 -0.05641 0.24716 1.17433 0.81408 0.74901 0.52905 0.94725 0.87959 0.80727 0.17950 -0.02031 0.22067 1.17443 0.81404 0.79400 0.29784 0.80696 0.86769 0.88800 0.09277 0.10689 0.01661 0.50702 0.20678 0.47535 0.13579 0.51310 0.22241 0.51468 0.24666 0.50862 0.22927 0.50838 0.24502 0.51507 0.25046 0.49850 0.16222 0.51039 0.22944 0.50692 0.21056 0.48038 0.14866 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 O O N N N N 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 -0.058316 -0.054733 -0.360334 -0.276988 -0.494029 -0.031102 -0.110949 -0.354445 0.012123 0.051235 0.317969 0.142351 0.531120 -0.295403 -0.343551 -0.250205 -0.237050 -0.370397 -0.310565 -0.461031 -0.023607 -0.056779 -0.280436 0.140781 0.286198 0.388861 0.264489 0.238658 0.262111 0.246604 0.234477 0.339284 0.260162 0.282529 0.370968 0.00000 -2.85835568e+00 2.46561759e+00 -3.12825354e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -7.2652 6.2670 -0.7951 9.6276 -144.1005 -154.0839 -148.1796 -12.5148 7.2337 -2.4013 4.6875 -5.2959 0.6084 -12.5148 7.2337 -2.4013 -294.3871 225.6689 -64.3992 -183.1397 59.2138 -53.9766 -90.4760 75.7843 -57.9767 33.7294 -8907.5974 -6442.5510 -806.3594 1420.4432 -759.8307 1190.4492 420.4765 -850.3233 497.5727 -2492.0908 -1671.4753 -1070.7490 108.1941 -72.6973 342.5292 0 -1921.0350894 4.113E-9 2.454E-5 3.4850397,-3.9373615,0.4523218,-9.3044247,5.3780494,-1.7853207 C01 [X(C15H11Cl2N5O2)] -2.8583557 2.4656176 -0.3128254 @ 0.000006824 0.000005065 0.000003002 -0.000003157 0.000006645 0.000004546 0.000052973 0.000019213 -0.000000362 -0.000005168 0.000003452 -0.000001912 -0.000023381 -0.000022856 0.000046364 -0.000070916 0.000026682 0.000005205 -0.000032108 -0.000037165 0.000014316 0.000064215 -0.000085572 0.000060070 -0.000005618 0.000064003 -0.000032730 0.000037631 0.000011738 0.000005661 -0.000039940 -0.000047195 0.000000666 0.000023995 0.000011228 -0.000026796 0.000009055 -0.000007123 -0.000030123 -0.000044151 -0.000019592 -0.000007088 -0.000039915 0.000026178 -0.000000980 0.000039837 -0.000014923 -0.000001940 0.000022748 0.000020613 0.000006495 -0.000051260 0.000005024 -0.000010984 -0.000010269 0.000005400 0.000024095 0.000012480 0.000021044 -0.000006941 -0.000025340 0.000003392 0.000002856 0.000017885 -0.000003316 -0.000000170 -0.000002323 -0.000011378 0.000004390 0.000052628 0.000023439 -0.000038368 0.000006309 -0.000000571 -0.000003385 -0.000004774 -0.000000273 0.000006927 0.000030025 0.000019064 -0.000012805 -0.000006285 0.000003220 0.000000393 0.000005397 0.000000703 -0.000008530 -0.000014313 -0.000016631 0.000009054 -0.000003728 -0.000012477 -0.000003973 0.000000100 0.000001904 -0.000006477 -0.000005089 -0.000000891 -0.000000009 0.000001170 0.000005790 0.000002231 0.000004463 -0.000003835 -0.000002700 353.09879999999976 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000212279 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H11Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 353.09879999999976 0 1 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15921.inp" -scrdir="/scratch/" chk=000212279-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 000212279 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 16 16 14 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 2 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 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| 0.000123 0.000040 0.051885 0.014261 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.322218e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2119.2832887314 278 644 278 93 93 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 0 353.09879999999976 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.553899 0.000000 6.513242 7.905142 0.000000 7.063939 5.055287 4.252471 0.000000 5.191637 5.274955 2.655025 2.345244 0.000000 8.701913 11.019062 3.399201 7.291007 5.854089 0.000000 6.732492 9.869775 3.298845 7.118841 5.158948 2.299073 0.000000 8.848659 11.535171 4.376909 8.123220 6.577496 1.364482 2.169134 0.000000 7.779939 10.927708 4.395885 8.077626 6.269144 2.321902 1.353691 1.393003 0.000000 7.598948 7.168637 2.426603 2.421503 2.473217 5.102123 5.446852 6.089498 6.319787 0.000000 7.640501 8.164074 1.421075 3.759892 3.005468 3.758529 4.325473 4.849722 5.185326 1.429578 0.000000 6.535551 5.655719 2.987249 1.271797 1.393607 6.085026 5.885883 6.933986 6.880368 1.515312 2.639290 0.000000 4.110934 4.100317 3.872373 2.959669 1.413887 6.964353 5.890349 7.549072 7.023805 3.838881 4.406425 2.522775 0.000000 8.913548 7.819563 3.715580 2.771028 3.729012 5.891334 6.600407 6.901317 7.325946 1.419053 2.434941 2.478399 4.992003 0.000000 8.945598 9.526361 2.481585 4.894875 4.415183 3.358589 4.665157 4.565042 5.266845 2.475909 1.413576 3.912891 5.818393 2.815049 0.000000 10.058782 9.226814 4.245713 4.176831 4.937960 5.664089 6.844925 6.725375 7.403663 2.472149 2.825569 3.804619 6.273914 1.407251 2.449784 0.000000 10.067593 9.995022 3.759902 5.056074 5.208018 4.502156 5.986162 5.631739 6.458878 2.852053 2.443210 4.361477 6.615852 2.433896 1.411678 1.412441 0.000000 6.942976 9.129764 1.478094 5.715761 3.997491 2.540628 2.543176 3.577320 3.651242 3.790322 2.515913 4.454311 5.048983 4.943775 2.930740 5.178865 4.337833 0.000000 4.638453 2.777924 5.131841 2.867745 2.497556 8.276365 7.278410 8.870009 8.369793 4.555249 5.426990 3.054922 1.423271 5.438108 6.812617 6.818358 7.406955 6.391531 0.000000 2.781131 4.617697 4.177636 4.362521 2.416884 6.947892 5.465763 7.377162 6.629004 4.858375 5.081429 3.755142 1.424890 6.143930 6.458786 7.327047 7.455948 5.028249 2.465565 0.000000 1.823238 4.072920 5.570170 5.329888 3.702379 8.237048 6.578719 8.568412 7.696157 6.174212 6.476027 4.949028 2.436223 7.400474 7.858687 8.638257 8.833527 6.344639 2.815232 1.402050 0.000000 4.078760 1.822860 6.293431 4.227734 3.747677 9.350922 8.102681 9.844578 9.193726 5.942382 6.739825 4.452053 2.424647 6.840793 8.141420 8.222142 8.791679 7.438080 1.404281 2.794838 2.392738 0.000000 2.786052 2.777565 6.532348 5.326779 4.271727 9.387451 7.852101 9.763074 8.947093 6.680996 7.239869 5.281747 2.859689 7.749728 8.650557 9.080790 9.475006 7.473220 2.481947 2.469163 1.408806 1.408985 0.000000 7.383791 9.934564 2.475662 6.585409 4.853282 1.369725 1.397178 2.114013 2.216008 4.606238 3.306614 5.328269 5.847559 5.661797 3.424897 5.748295 4.773047 1.497494 7.215176 5.699779 6.964445 8.213222 8.159267 0.000000 9.099242 7.305214 4.566845 2.332346 3.963929 6.927655 7.485743 7.885819 8.233104 2.142835 3.411276 2.580321 5.032227 1.094928 3.909438 2.189881 3.439425 5.888470 5.185170 6.323885 7.465293 6.555411 7.614201 6.636263 0.000000 5.159008 6.161369 1.780194 3.219351 1.031502 4.941600 4.188021 5.670454 5.349201 2.535300 2.529343 2.052082 2.097527 3.936685 3.909758 4.943377 4.926169 3.019620 3.399351 2.552700 3.950028 4.521875 4.797777 3.869164 4.422965 0.000000 9.206999 10.331209 2.747774 5.884497 5.103562 2.524804 4.187217 3.813265 4.668748 3.469450 2.187417 4.818526 6.460904 3.907003 1.092736 3.433028 2.166333 2.612222 7.575113 6.906897 8.304296 8.849895 9.223286 2.847811 5.001426 4.425547 0.000000 11.045027 9.822541 5.339732 4.792769 5.880874 6.585852 7.878834 7.615122 8.364982 3.458388 3.919774 4.651848 7.164407 2.173794 3.443256 1.094223 2.181786 6.249559 7.570576 8.289931 9.566005 8.966896 9.915239 6.776870 2.531488 5.974195 4.337429 0.000000 6.199100 8.870949 2.044821 6.017792 4.044270 3.362970 2.683380 4.193179 3.956313 4.416663 3.328885 4.775291 4.848931 5.682842 3.949589 6.076712 5.338110 1.100704 6.227721 4.574919 5.788033 7.126645 6.994118 2.127869 6.540168 3.049708 3.685085 7.157373 0.000000 7.868726 9.818669 2.127762 6.113162 4.674723 2.729922 3.408007 3.972646 4.343444 4.021895 2.685374 4.905926 5.809670 4.976977 2.683570 4.986092 4.001198 1.103269 7.082861 5.908172 7.228086 8.186656 8.303624 2.158146 5.977567 3.786510 2.193419 5.999914 1.800355 0.000000 11.059806 11.085006 4.644905 6.122348 6.284018 4.717341 6.509275 5.814678 6.821723 3.947324 3.431240 5.456420 7.694995 3.431572 2.168036 2.182859 1.095353 4.977257 8.501988 8.493337 9.879986 9.885810 10.554264 5.252392 4.356596 5.949487 2.479380 2.523285 6.015811 4.495833 0.000000 5.728699 2.926913 5.359801 2.155567 2.752821 8.539403 7.804930 9.212929 8.855374 4.270677 5.368544 2.773370 2.181139 4.901877 6.682783 6.308355 7.076664 6.729205 1.090269 3.452199 3.905491 2.188252 3.470947 7.590887 4.464974 3.770043 7.555198 6.947509 6.710997 7.318322 8.164081 0.000000 2.900218 5.712020 3.626580 4.886505 2.639668 6.107640 4.488949 6.488855 5.685557 4.841360 4.749789 4.030447 2.195857 6.218216 6.045559 7.261835 7.182398 4.230050 3.462003 1.094487 2.170080 3.889187 3.452623 4.810124 6.579332 2.323263 6.337629 8.287278 3.686392 5.171733 8.163164 4.363438 0.000000 2.934235 2.921160 7.587146 6.337072 5.363271 10.372895 8.734931 10.691301 9.804787 7.769065 8.326610 6.357876 3.951353 8.818873 9.736361 10.159505 10.566500 8.472083 3.470153 3.460135 2.190861 2.191537 1.091670 9.125801 8.644854 5.869254 10.292606 10.979200 7.934619 9.312602 11.645848 4.373386 4.354498 0.000000 9.785513 12.409106 5.288427 8.888745 7.471177 2.101464 3.145819 1.020532 2.122486 6.815312 5.603554 7.738211 8.466955 7.492123 5.142644 7.176209 6.043930 4.527071 9.757089 8.331797 9.514142 10.747098 10.689718 3.101981 8.477448 6.599744 4.352764 7.977940 5.187038 4.810283 6.071020 10.058178 7.463182 11.613882 0.000000 C15H11Cl2N5O2 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 0 353.09879999999976 AuxInfo=1/0/N:16,17,14,15,23,19,20,18,22,21,13,10,11,24,12,2,1,5,6,7,8,9,4,3/E:(6,7)(9,10)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,22.2,23.1/rA:35ClClOO1NN2N2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;;s6;s7s8;;s3s10;s4s5s10;s5;s10;s11;s14;s15s16;s3;s13;s13;s1s20;s2s19;s21s22;s6s7s18;s14;s5;s15;s16;s18;s18;s17;s19;s20;s23;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2571327 0.1083460 0.0787602 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= 77563 LenC2= 12208 LenP2D= 37749. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 5.88D-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= 260 260 260 260 260 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1920.67425918112 -1919.96886576893 0.705393412185 -1920.62542382115 -0.656558052222 -1920.96896648428 -0.343542663126 -1920.99331430441 -0.024347820127 -1921.02895611939 -0.035641814981 -1921.03401900387 -0.005062884485 -1921.03489575810 -0.000876754224 -1921.03497908851 -0.000083330410 -1921.03498685270 -0.000007764197 -1921.03507124924 -0.000084396533 -1921.03506798715 0.000003262085 -1921.03507211953 -0.000004132380 -1921.03507207166 0.000000047872 -1921.03507215176 -0.000000080101 -1921.03507215435 -0.000000002591 -1921.03507215500 -0.000000000653 -1921.03507215496 0.000000000048 -1921.03507215497 -0.000000000010 -1921.03507215 19 1.913914180138e+03 -8.758494813745e+03 2.804262272721e+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=762871745. 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= 1.72D-14 1.00D-09 XBig12= 6.67D+02 1.15D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.72D-14 1.00D-09 XBig12= 2.47D+02 3.69D+00. 105 vectors produced by pass 2 Test12= 1.72D-14 1.00D-09 XBig12= 1.31D+00 1.61D-01. 105 vectors produced by pass 3 Test12= 1.72D-14 1.00D-09 XBig12= 1.50D-03 3.80D-03. 98 vectors produced by pass 4 Test12= 1.72D-14 1.00D-09 XBig12= 4.67D-07 5.66D-05. 28 vectors produced by pass 5 Test12= 1.72D-14 1.00D-09 XBig12= 6.09D-11 7.99D-07. 3 vectors produced by pass 6 Test12= 1.72D-14 1.00D-09 XBig12= 9.32D-15 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 549 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.326 24.957 277.050 -2.889 10.628 106.568 568.492 40.684 556.839 -10.679 34.090 183.889 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3660.100S 2017-12-11T18:51:22.000+01:00 -100.70691 -100.70130 -18.83764 -18.74414 -14.15274 -14.11970 -14.10340 -14.07907 -14.04434 -10.01813 -10.01173 -10.01095 -10.00012 -9.97720 -9.97392 -9.97389 -9.94073 -9.93251 -9.93032 -9.92646 -9.92606 -9.92311 -9.92165 -9.91508 -9.18593 -9.18031 -7.01180 -7.00618 -6.99789 -6.99756 -6.99234 -6.99188 -1.09666 -1.00768 -0.95874 -0.91992 -0.87181 -0.85497 -0.82093 -0.80156 -0.78923 -0.75064 -0.73299 -0.71100 -0.68996 -0.68273 -0.67309 -0.66624 -0.61408 -0.61097 -0.57322 -0.56579 -0.56010 -0.55400 -0.52693 -0.51351 -0.49161 -0.48209 -0.47509 -0.46580 -0.46237 -0.44621 -0.43155 -0.42677 -0.42079 -0.40246 -0.40121 -0.39670 -0.39194 -0.37520 -0.36709 -0.36122 -0.35733 -0.35370 -0.35191 -0.33651 -0.33226 -0.33193 -0.31957 -0.31521 -0.31181 -0.30477 -0.30167 -0.29972 -0.28232 -0.27457 -0.26554 -0.25486 -0.24570 -0.22796 -0.22247 -0.21659 -0.20760 -0.11971 -0.09201 -0.08087 -0.05214 -0.05148 -0.04412 -0.03545 0.00579 0.00663 0.01072 0.03303 0.05350 0.07607 0.08461 0.08619 0.09424 0.09987 0.11007 0.11497 0.11797 0.12321 0.12783 0.13069 0.13602 0.14535 0.15467 0.15701 0.16529 0.17116 0.17503 0.18859 0.19778 0.20660 0.22357 0.23256 0.24151 0.24621 0.25113 0.25643 0.26356 0.26791 0.27263 0.27797 0.27951 0.28685 0.29206 0.29942 0.30646 0.31042 0.31844 0.32210 0.32808 0.33088 0.33643 0.34530 0.35262 0.35426 0.35835 0.35944 0.36288 0.37276 0.37513 0.38680 0.39054 0.39492 0.39926 0.40104 0.40545 0.40624 0.40687 0.41434 0.41660 0.42729 0.43936 0.44298 0.44590 0.45181 0.46107 0.46401 0.46618 0.47938 0.48658 0.50864 0.51258 0.51830 0.52704 0.53022 0.53616 0.54031 0.57203 0.57990 0.58296 0.59376 0.60139 0.60548 0.61128 0.62156 0.62726 0.63984 0.64058 0.66555 0.67924 0.68127 0.69308 0.70243 0.70645 0.73285 0.73943 0.75927 0.77127 0.78740 0.78825 0.79784 0.81620 0.83464 0.85569 0.87082 0.87919 0.88885 0.90573 0.91799 0.93570 0.95350 0.96604 0.97128 0.98772 0.99876 1.01260 1.02273 1.02831 1.03489 1.05039 1.09754 1.11509 1.14291 1.15296 1.16912 1.19472 1.22122 1.23458 1.24693 1.26671 1.28087 1.31305 1.32032 1.35226 1.35934 1.37305 1.41640 1.45579 1.48857 1.72780 1.77127 5.86808 5.88037 5.89803 5.90635 5.91506 5.91970 8.77464 8.86079 22.23444 22.30207 22.37787 22.49269 22.51017 22.54523 22.54674 22.56077 22.59771 22.64336 22.65249 22.67554 22.68554 22.76199 22.76703 31.24397 31.36037 31.42150 31.45494 31.51995 41.51818 41.56368 217.66935 217.77224 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 O O N N N N 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 -0.058372 -0.054740 -0.360328 -0.276991 -0.494042 -0.031119 -0.111005 -0.354490 0.012132 0.051292 0.317810 0.142334 0.531116 -0.295505 -0.343541 -0.250170 -0.237014 -0.370246 -0.310641 -0.460961 -0.023537 -0.056736 -0.280492 0.140876 0.286263 0.388844 0.264528 0.238643 0.262069 0.246572 0.234477 0.339290 0.260158 0.282556 0.370968 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl Cl O O N N N N N C C C C C C C C C C C C C C C -0.058372 -0.054740 -0.360328 -0.276991 -0.105198 -0.031119 -0.111005 0.016478 0.012132 0.051292 0.317810 0.142334 0.531116 -0.009243 -0.079014 -0.011527 -0.002537 0.138396 0.028650 -0.200802 -0.023537 -0.056736 0.002064 0.140876 0.00000 -3.73147090e+00 4.83423455e-01 4.33695913e-01 3.21325979e+02 2.49573512e+01 2.77050324e+02 -2.88905675e+00 1.06275574e+01 1.06567834e+02 -2.7695 -2.4760 0.0010 0.0028 0.0030 1.5830 12.9552 19.4204 26.4953 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 12.9323 19.4186 26.4801 40.1700 44.4337 71.1696 81.9581 125.1928 127.6003 145.1665 161.6154 167.8027 206.1908 208.9990 233.0914 243.1747 267.0742 280.9913 341.5417 355.8803 374.5274 409.1802 426.2810 440.1127 462.8643 506.6101 515.5055 521.3395 570.5036 571.9195 600.2806 647.7450 661.5232 672.0933 678.6878 679.0436 734.9536 748.8037 751.9881 765.9525 774.7441 790.4114 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