Gaussian 09 GINC-KIMIK2080 CBGUSER 000271801 EM64L-G09RevD.01 15-Mar-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 243.58229999999986 0 1 AuxInfo=1/0/N:16,8,9,11,12,17,15,14,7,10,13,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:8.3,11.3,15.1,16.1/rA:36ClOO1O1NNCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5s6;s2s4;s6;s14;s1s15;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24164.inp" -scrdir="/scratch/" chk=000271801.chk nprocshared=4 mem=3GB #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 000271801 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 16 17 17 17 10 14 13 14 7 13 28 13 15 29 8 9 18 11 19 20 12 21 22 11 12 23 24 25 26 27 16 17 30 31 32 33 34 35 36 1.7934 1.4751 1.376 1.2234 1.2085 1.4936 1.4115 1.0192 1.4273 1.4827 1.0235 1.5434 1.5421 1.1276 1.5292 1.1086 1.1091 1.5307 1.1092 1.1086 1.5306 1.5307 1.1115 1.1069 1.1093 1.1076 1.1082 1.4888 1.5268 1.1211 1.1151 1.1015 1.1014 1.1016 1.1057 1.1088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 11 11 19 7 7 7 12 12 21 2 2 2 11 11 12 8 8 8 10 10 24 9 9 9 10 10 26 3 3 5 2 2 4 6 6 6 17 17 30 14 14 14 32 32 33 1 1 1 15 15 35 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 13 28 28 15 29 29 8 9 18 9 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 5 6 6 4 16 16 17 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 118.3317 117.8488 114.7327 119.3486 116.2134 118.0675 113.4342 111.9485 108.6627 107.0169 111.562 108.4212 109.0939 113.0115 108.7999 109.6712 109.862 109.9701 105.2276 113.3267 109.7042 108.4002 109.5775 109.8396 105.7061 107.2993 102.787 108.1827 113.4371 111.871 112.5853 110.5181 110.9097 110.2013 109.97 109.6581 105.4644 110.7458 110.3603 110.9571 109.9293 109.6621 105.0384 122.7716 122.0117 115.2161 121.8161 109.1061 129.0776 113.2282 108.7748 107.3841 109.1333 110.959 107.1594 110.7087 112.5132 110.68 107.8504 107.0243 107.8469 109.1508 107.7687 107.7285 111.8213 112.0038 108.1984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 14 14 14 10 10 13 13 13 28 28 28 7 7 28 28 15 15 29 29 13 13 13 29 29 29 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 2 2 2 4 4 4 6 6 6 30 30 30 31 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 10 10 10 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 11 12 23 4 16 8 9 18 8 9 18 3 6 3 6 3 5 3 5 17 30 31 17 30 31 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 32 33 34 32 33 34 1 35 36 1 35 36 1 35 36 87.3036 -152.8374 -33.5582 0.1332 179.9832 -82.3518 153.984 36.3092 66.262 -57.4023 -175.0771 -14.0807 165.6508 -161.2143 18.5172 -13.6002 166.666 -153.4981 26.7682 -79.9441 41.5639 157.2189 61.7767 -176.7152 -61.0602 -70.3399 167.3492 52.745 51.6793 -70.6316 174.7642 171.8344 49.5235 -65.0807 72.846 -49.9766 -164.9482 -51.0488 -173.8714 71.157 -170.8075 66.3699 -48.6017 -53.2682 68.964 -174.6301 68.4467 -169.321 -52.9152 -176.1872 -53.9549 62.4509 52.0198 173.9816 -70.0102 174.9125 -63.1257 52.8824 -69.3812 52.5806 168.5887 167.7872 45.0053 -70.5298 54.9773 -67.8046 176.6603 -73.7102 163.508 47.9729 -169.8277 67.9584 -47.0425 -54.3137 -176.5276 68.4714 74.0068 -48.2071 -163.208 120.3355 -0.4237 -121.1582 -59.8287 179.4121 58.6776 -63.5378 177.3161 55.6717 175.1557 56.0097 -65.6348 57.2968 -61.8493 176.5063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 216 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8888 LenP2D= 28275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.57D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00030 0.00129 0.00150 0.00354 0.00468 0.00497 0.00531 0.00602 0.00647 0.00832 0.01102 0.01671 0.01902 0.02100 0.02417 0.03717 0.03917 0.04136 0.04341 0.04394 0.04572 0.04709 0.04795 0.04829 0.05094 0.05341 0.05436 0.05495 0.05563 0.05726 0.05925 0.06119 0.06349 0.06499 0.07586 0.07718 0.07913 0.07957 0.08206 0.08310 0.08403 0.09165 0.09413 0.12067 0.12635 0.13245 0.14340 0.14599 0.15461 0.15520 0.15822 0.16015 0.16110 0.16242 0.16912 0.18058 0.19166 0.20765 0.21871 0.22255 0.22633 0.23087 0.24545 0.24666 0.25522 0.26290 0.27022 0.27446 0.27735 0.28246 0.29132 0.29288 0.29926 0.30334 0.31055 0.31902 0.32239 0.32439 0.32559 0.32671 0.32698 0.32733 0.32774 0.32799 0.32806 0.32882 0.32950 0.33010 0.33082 0.33353 0.33501 0.33682 0.33980 0.34609 0.35972 0.40463 0.43779 0.44588 0.44754 0.48117 0.86212 0.98270 RFO step: Lambda=-6.93868620D-09. 1 2 3 0.00243889 0.00000468 0.00000000 0.00000336 0.00000012 0.00000012 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 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.60050 2.83854 2.64554 2.40702 2.36721 2.79597 2.62783 1.92866 2.64882 2.76144 1.93038 2.93677 2.92584 2.08855 2.92405 2.09570 2.08621 2.93287 2.09049 2.09253 2.90785 2.90049 2.09333 2.09324 2.08726 2.08854 2.09617 2.86080 2.89070 2.09229 2.09043 2.08930 2.08075 2.07948 2.07937 2.07728 2.03948 2.11097 2.06772 2.10045 2.10498 2.11329 2.04924 1.95580 1.91766 1.85697 1.92940 1.88690 1.91528 1.95731 1.89062 1.90060 1.91530 1.93122 1.86610 1.96825 1.92055 1.88233 1.92307 1.90081 1.86540 1.91820 1.85292 1.87934 1.96026 1.91292 1.93769 1.92453 1.91887 1.92368 1.90249 1.91538 1.87819 1.92603 1.92214 1.94220 1.91885 1.89690 1.85639 2.13949 2.13476 2.00893 2.15350 1.92925 2.20033 1.97967 1.85644 1.92962 1.88893 1.91480 1.89119 1.90783 1.93782 1.91442 1.88280 1.88969 1.93027 1.91877 1.83185 1.83602 1.96021 1.96243 1.94559 1.48129 -2.67793 -0.60147 0.03501 -3.09137 -1.37777 2.75328 0.68104 1.66756 -0.48457 -2.55681 -0.00175 3.13864 -3.04529 0.09510 -0.03045 3.11234 -2.97787 0.16492 -1.85895 0.21539 2.26499 1.09539 -3.11345 -1.06386 -1.20577 2.96106 0.93755 0.93974 -1.17661 3.08306 3.03649 0.92014 -1.10337 1.23912 -0.91577 -2.94457 -0.92842 -3.08331 1.17107 -3.00808 1.12022 -0.90858 -0.96996 1.12823 -3.08732 1.13214 -3.05286 -0.98521 -3.09587 -0.99768 1.06996 0.94582 3.06748 -1.16152 3.09931 -1.06221 0.99197 -1.14303 0.97864 3.03282 3.05044 0.94241 -1.11046 0.99186 -1.11616 3.11414 -1.17064 3.00452 0.95164 -3.07234 1.08723 -0.93813 -0.97548 -3.09910 1.15873 1.17316 -0.95045 -2.97581 1.49254 -0.58256 -2.72123 -1.63334 2.57475 0.43607 -1.10596 -3.13863 0.93326 3.12166 1.08899 -1.12231 1.06136 -0.97131 3.10058 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00001 0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00002 -0.00007 -0.00009 -0.00006 -0.00007 -0.00008 -0.00005 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 0.00005 0.00002 0.00005 0.00010 0.00011 0.00007 0.00009 0.00009 0.00005 0.00015 0.00016 0.00012 -0.00018 -0.00015 -0.00019 -0.00009 -0.00005 -0.00009 -0.00016 -0.00013 -0.00017 -0.00014 -0.00012 -0.00011 -0.00011 -0.00010 -0.00008 -0.00007 0.00000 -0.00011 -0.00001 0.00007 -0.00005 0.00001 0.00009 -0.00003 0.00003 0.00000 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00000 0.00008 0.00002 0.00000 -0.00002 0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00014 -0.00013 0.00004 0.00005 -0.00010 0.00012 0.00004 -0.00004 -0.00006 0.00002 -0.00006 -0.00003 0.00000 0.00005 0.00002 0.00002 0.00002 -0.00003 0.00002 -0.00002 -0.00002 0.00008 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00011 0.00000 -0.00010 -0.00015 0.00008 0.00005 -0.00003 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 -0.00030 -0.00031 -0.00034 -0.00002 -0.00003 0.00181 0.00180 0.00186 0.00161 0.00160 0.00166 0.00053 0.00047 0.00073 0.00067 0.00014 0.00021 0.00154 0.00160 0.00251 0.00239 0.00240 0.00115 0.00103 0.00104 -0.00005 -0.00002 0.00001 -0.00012 -0.00009 -0.00006 -0.00020 -0.00017 -0.00014 0.00015 0.00010 0.00013 0.00013 0.00008 0.00010 0.00020 0.00014 0.00017 -0.00001 -0.00001 0.00001 -0.00007 -0.00008 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00002 0.00007 0.00001 0.00000 0.00005 0.00014 0.00014 0.00010 0.00013 0.00014 0.00010 0.00017 0.00018 0.00014 -0.00018 -0.00015 -0.00020 -0.00012 -0.00009 -0.00013 -0.00016 -0.00013 -0.00017 0.00023 0.00022 0.00021 0.00022 0.00021 0.00020 -0.00028 -0.00026 -0.00027 -0.00025 -0.00023 -0.00024 -0.00027 -0.00025 -0.00026 3.60053 2.83854 2.64556 2.40703 2.36719 2.79600 2.62779 1.92866 2.64890 2.76146 1.93039 2.93674 2.92585 2.08858 2.92403 2.09570 2.08619 2.93289 2.09050 2.09252 2.90785 2.90048 2.09334 2.09324 2.08726 2.08853 2.09616 2.86081 2.89070 2.09228 2.09040 2.08931 2.08075 2.07947 2.07936 2.07727 2.03947 2.11097 2.06773 2.10042 2.10484 2.11316 2.04929 1.95585 1.91756 1.85709 1.92944 1.88686 1.91522 1.95733 1.89056 1.90057 1.91529 1.93126 1.86612 1.96827 1.92057 1.88230 1.92309 1.90080 1.86539 1.91828 1.85290 1.87933 1.96023 1.91291 1.93768 1.92451 1.91888 1.92366 1.90250 1.91540 1.87822 1.92599 1.92213 1.94221 1.91886 1.89688 1.85643 2.13947 2.13476 2.00895 2.15347 1.92927 2.20033 1.97979 1.85645 1.92952 1.88878 1.91488 1.89124 1.90780 1.93784 1.91443 1.88282 1.88968 1.93027 1.91877 1.83182 1.83605 1.96023 1.96239 1.94561 1.48099 -2.67824 -0.60181 0.03499 -3.09140 -1.37596 2.75507 0.68290 1.66917 -0.48298 -2.55515 -0.00122 3.13911 -3.04456 0.09578 -0.03031 3.11254 -2.97633 0.16652 -1.85644 0.21779 2.26739 1.09654 -3.11242 -1.06282 -1.20582 2.96104 0.93755 0.93963 -1.17670 3.08300 3.03630 0.91997 -1.10352 1.23927 -0.91567 -2.94445 -0.92829 -3.08323 1.17117 -3.00788 1.12037 -0.90841 -0.96997 1.12821 -3.08731 1.13208 -3.05293 -0.98527 -3.09589 -0.99771 1.06996 0.94580 3.06745 -1.16150 3.09934 -1.06220 0.99204 -1.14302 0.97863 3.03286 3.05057 0.94256 -1.11036 0.99199 -1.11602 3.11425 -1.17047 3.00470 0.95178 -3.07252 1.08707 -0.93833 -0.97560 -3.09919 1.15859 1.17301 -0.95058 -2.97599 1.49276 -0.58234 -2.72103 -1.63313 2.57496 0.43627 -1.10624 -3.13889 0.93299 3.12141 1.08875 -1.12255 1.06109 -0.97156 3.10032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.012176 0.002440 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.636631e-08 Optimization completed on the basis of negligible forces. -- 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 14 15 15 15 16 16 16 17 17 17 10 14 13 14 7 13 28 13 15 29 8 9 18 11 19 20 12 21 22 11 12 23 24 25 26 27 16 17 30 31 32 33 34 35 36 1.9053 1.5021 1.4 1.2737 1.2527 1.4796 1.3906 1.0206 1.4017 1.4613 1.0215 1.5541 1.5483 1.1052 1.5473 1.109 1.104 1.552 1.1062 1.1073 1.5388 1.5349 1.1077 1.1077 1.1045 1.1052 1.1092 1.5139 1.5297 1.1072 1.1062 1.1056 1.1011 1.1004 1.1004 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 10 7 7 13 13 13 15 5 5 5 8 8 9 7 7 7 11 11 19 7 7 7 12 12 21 2 2 2 11 11 12 8 8 8 10 10 24 9 9 9 10 10 26 3 3 5 2 2 4 6 6 6 17 17 30 14 14 14 32 32 33 1 1 1 15 15 35 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 13 28 28 15 29 29 8 9 18 9 18 18 11 19 20 19 20 20 12 21 22 21 22 22 11 12 23 12 23 23 10 24 25 24 25 25 10 26 27 26 27 27 5 6 6 4 16 16 17 30 31 30 31 31 32 33 34 33 34 34 15 35 36 35 36 36 116.8537 120.9497 118.4714 120.3469 120.6065 121.0826 117.4131 112.059 109.8739 106.3967 110.5463 108.1113 109.7374 112.1454 108.3247 108.8961 109.7384 110.6505 106.9198 112.7724 110.0395 107.8494 110.184 108.9085 106.8798 109.9049 106.1648 107.6781 112.3144 109.6021 111.0217 110.2677 109.9434 110.2186 109.0049 109.7433 107.6126 110.3533 110.1307 111.2796 109.9418 108.6842 106.3635 122.5837 122.313 115.1033 123.3862 110.538 126.0693 113.4269 106.3663 110.5591 108.2275 109.7101 108.3571 109.3108 111.029 109.6882 107.8768 108.2711 110.5964 109.9372 104.9572 105.1964 112.312 112.4392 111.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 14 14 14 10 10 13 13 13 28 28 28 7 7 28 28 15 15 29 29 13 13 13 29 29 29 5 5 5 9 9 9 18 18 18 5 5 5 8 8 8 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 2 2 2 12 12 12 23 23 23 2 2 2 11 11 11 23 23 23 2 2 2 4 4 4 6 6 6 30 30 30 31 31 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 15 15 15 15 10 10 10 14 14 7 7 7 7 7 7 13 13 13 13 13 13 13 13 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 11 12 23 4 16 8 9 18 8 9 18 3 6 3 6 3 5 3 5 17 30 31 17 30 31 11 19 20 11 19 20 11 19 20 12 21 22 12 21 22 12 21 22 10 24 25 10 24 25 10 24 25 10 26 27 10 26 27 10 26 27 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 32 33 34 32 33 34 1 35 36 1 35 36 1 35 84.8716 -153.4339 -34.4618 2.0062 -177.1224 -78.9405 157.7511 39.0208 95.5444 -27.7641 -146.4943 -0.1003 179.8309 -174.4822 5.4491 -1.7449 178.3237 -170.6193 9.4493 -106.51 12.3411 129.7742 62.7612 -178.3877 -60.9546 -69.0856 169.6564 53.7175 53.8433 -67.4147 176.6465 173.9783 52.7203 -63.2185 70.9965 -52.4695 -168.7115 -53.1947 -176.6608 67.0973 -172.35 64.1839 -52.058 -55.5746 64.6426 -176.8901 64.867 -174.9158 -56.4486 -177.3802 -57.1629 61.3043 54.1914 175.7538 -66.5502 177.5773 -60.8603 56.8357 -65.4908 56.0717 173.7676 174.7771 53.9964 -63.6249 56.8292 -63.9514 178.4272 -67.073 172.1464 54.525 -176.0322 62.2934 -53.7511 -55.891 -177.5654 66.3901 67.2174 -54.4569 -170.5015 85.516 -33.3781 -155.9153 -93.5838 147.5221 24.9849 -63.3669 -179.8303 53.4717 178.8579 62.3945 -64.3035 60.8114 -55.6521 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 243.58229999999986 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7.158142 8.233466 6.619843 4.519648 2.523060 1.794724 0.000000 10.956677 2.865901 8.742398 3.015758 7.081090 8.455404 6.902185 6.100259 6.639131 4.220014 4.560896 5.255823 8.046064 2.149691 9.651018 1.105612 10.910873 7.944831 6.471678 6.602400 7.427082 6.998527 4.617597 4.438783 4.227683 5.439918 5.145809 6.634649 8.210171 9.888965 9.591704 0.000000 10.898727 2.507053 9.002513 3.292617 7.027964 8.604969 6.801288 6.328256 6.156911 3.990851 4.870790 4.639047 8.185890 2.168063 9.931729 1.101087 11.029149 7.852772 6.661014 7.057030 6.785150 6.488739 4.354970 4.826883 4.869189 4.484000 4.547180 6.455979 8.227189 10.273478 9.993065 1.783863 0.000000 12.243687 3.303994 9.732432 2.659411 7.996450 9.678500 7.539144 6.750132 7.008491 4.589596 5.315809 5.629396 9.100888 2.150624 10.956288 1.100413 12.163884 8.517038 6.863243 7.420095 7.806317 7.124722 4.606190 5.513732 4.954342 5.522784 5.794896 7.603970 9.450952 11.146755 11.020658 1.787776 1.809911 0.000000 2.433755 10.061088 4.499165 11.656291 5.617540 3.457870 6.819191 7.600935 7.900264 9.239344 8.339106 8.634227 4.404583 11.231169 2.197451 12.052805 1.100354 6.633542 8.443328 7.064431 7.624031 8.721788 10.022760 7.730583 9.067588 9.522530 8.097919 5.880292 3.850914 2.532075 2.511837 11.799253 12.004059 13.103113 0.000000 2.436500 9.079893 3.568707 10.713658 4.428650 2.758728 5.523337 6.557176 6.460362 8.130887 7.419170 7.354231 3.387884 10.314615 2.198176 11.242751 1.099249 5.241922 7.325204 6.212318 6.060613 7.232292 8.842686 6.951899 8.269974 8.167048 6.920897 4.750085 3.141310 2.545860 3.102342 11.146328 11.149824 12.274765 1.817890 0.000000 0.8356043 0.1306298 0.1240986 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= 206 206 206 206 206 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 51773 LenC2= 8824 LenP2D= 27987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.61D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.37817969956 -1224.30348724065 0.074692458901 -1224.63902957995 -0.335542339295 -1224.60705051788 0.031979062072 -1224.73770759657 -0.130657078690 -1224.78072098144 -0.043013384874 -1224.78159475470 -0.000873773256 -1224.78188167503 -0.000286920335 -1224.78189663683 -0.000014961799 -1224.78197338494 -0.000076748108 -1224.78197387603 -0.000000491093 -1224.78197387865 -0.000000002619 -1224.78197404322 -0.000000164564 -1224.78197405797 -0.000000014750 -1224.78197405958 -0.000000001611 -1224.78197405969 -0.000000000111 -1224.78197405972 -0.000000000034 -1224.78197405969 0.000000000026 -1224.78197406 18 1.220409398739e+03 -5.563889913529e+03 1.776485412255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35381762e-01 -8.93913080e-01 1.40203473e-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 36 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002589643 -0.033434779 0.019352514 -0.007130988 -0.014840385 0.008104990 -0.022116286 0.058303737 -0.007802745 0.033345738 0.057803014 -0.022744421 -0.002826050 0.009567846 -0.008389891 -0.004032027 0.010085296 0.005666215 -0.012408103 0.005325178 0.008761494 -0.005552755 0.009922429 -0.007012083 -0.004332637 0.007238469 0.010446488 0.000253964 -0.007059460 0.002093379 0.004001661 0.003564074 -0.006464934 0.001338674 0.000868364 0.004103253 0.022730483 -0.060810634 0.006929772 -0.022082530 -0.043019842 0.015209517 0.006239620 0.003647588 -0.016489873 0.009811133 -0.018118202 -0.002952202 -0.005136862 0.033154607 -0.009519295 0.005522089 -0.013466138 -0.003695632 0.000956638 -0.000236879 0.001906334 -0.000252093 -0.000416269 0.002419444 -0.000447288 0.001220649 -0.002565366 0.001348317 0.000158390 -0.001569723 -0.004718351 0.000069521 -0.000894303 -0.000631787 -0.001925806 0.003352437 -0.000775607 0.000038062 0.002385740 0.000116393 0.000921427 -0.001431383 0.000130745 0.000431906 -0.003125306 -0.001965300 -0.005074715 -0.000079084 0.003539533 -0.001893355 -0.000286698 0.002903996 -0.008220469 0.007002640 -0.001065599 0.004077969 0.005045022 0.001388905 0.001577147 -0.002261554 -0.001357597 0.003200823 0.000431272 0.002360362 0.001787705 -0.000222964 0.002561351 -0.001364215 -0.000903909 0.000871902 -0.003083055 -0.004799145 0.060810634 0.014022864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1224.79990595812 -1224.79994817067 -0.000042212551 -1224.79994745843 0.000000712240 -1224.80019369381 -0.000246235380 -1224.80019328132 0.000000412496 -1224.80019402622 -0.000000744900 -1224.80019442017 -0.000000393954 -1224.80019444160 -0.000000021430 -1224.80019444550 -0.000000003903 -1224.80019444568 -0.000000000177 -1224.80019444572 -0.000000000044 -1224.80019445 11 1.219832257904e+03 -5.520242125515e+03 1.755045124221e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 402653184 MDV= 127857237 LenX= 127857237 LenY= 127810140 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= 23436 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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-0.22984 -0.30056 -0.37612 0.39819 -0.03467 0.08519 0.42331 0.35768 -0.07567 0.37695 0.04046 -0.05607 0.04042 -0.16305 0.15912 0.08017 0.36933 0.03616 0.20032 0.39522 0.14478 0.10418 0.65188 0.21409 -0.50924 0.18124 0.07992 -0.20752 -0.55684 0.42656 0.00023 -0.09863 -0.42318 0.41976 0.00170 -1.08199 0.03960 -0.46693 0.35689 -0.97353 -0.04720 -0.20548 0.14335 -0.02684 0.02438 -0.13463 0.89008 -0.15085 -1.07926 0.03964 -1.09140 -1.45663 -0.00615 1.06566 0.61664 -0.29435 0.52619 0.42410 -0.10048 0.02857 -0.02346 -0.12479 0.40688 0.15522 -0.25271 0.52949 0.04026 -0.37898 0.00583 0.10126 0.00031 0.17410 0.09681 -0.03048 0.02341 0.00252 -0.04607 -0.03196 -0.13256 0.00818 0.10717 -0.01956 0.01807 0.00832 -0.00864 0.00015 -0.01127 -0.04634 -0.00045 0.00130 0.00906 0.00676 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 0.74383 1.22405 0.97381 1.01276 1.07834 0.93194 1.80233 1.78612 1.79904 0.22792 0.22910 0.22825 0.91141 0.70658 0.86906 0.99074 0.65331 0.92085 1.13243 0.85925 0.95059 0.91152 1.05366 1.15168 1.20476 0.23170 0.36997 0.41496 1.13250 0.85924 0.96861 0.85849 1.24002 1.04783 1.09950 0.44071 0.27234 0.40069 1.13254 0.85917 0.97586 0.85819 1.21966 1.10063 1.05593 0.41102 0.25165 0.38576 1.15911 0.83122 0.81711 0.71810 0.99777 0.97192 1.15294 0.21955 0.16014 0.41019 1.15910 0.83127 0.81651 0.70456 1.00187 0.98453 1.13868 0.21995 0.16023 0.38695 1.17437 0.81415 0.73002 0.59642 0.84890 0.85106 0.88217 0.04284 0.07760 0.02088 1.17429 0.81419 0.72232 0.64675 0.88615 0.88189 0.89336 0.13461 0.13650 0.14613 1.17428 0.81420 0.72018 0.65805 0.88725 0.88859 0.88815 0.13916 0.15425 0.14078 1.17448 0.81403 0.74581 0.55268 0.84917 0.78121 0.90203 0.03936 0.05222 0.03494 1.17427 0.81421 0.72352 0.63125 0.88847 0.89931 0.88433 0.13457 0.15484 0.14640 1.17427 0.81419 0.72252 0.63703 0.88634 0.88985 0.89241 0.14583 0.14522 0.17176 1.17449 0.81448 0.79287 0.11498 0.84216 0.85384 0.79774 0.10433 0.05362 0.14464 1.17469 0.81404 0.81362 0.22385 0.78490 0.90790 0.72969 0.08637 0.03711 0.14141 1.17428 0.81432 0.73209 0.60572 0.78121 0.98593 0.88123 0.01740 0.23852 0.10616 1.17417 0.81433 0.72714 0.71565 0.92805 0.87929 0.93786 0.20525 0.16503 0.21534 1.17451 0.81409 0.73982 0.75612 0.94181 0.72561 0.90404 0.17460 0.12115 0.19590 0.51402 0.22265 0.51253 0.28261 0.51115 0.23500 0.51294 0.26259 0.51229 0.27643 0.51205 0.24669 0.51136 0.27683 0.51262 0.24895 0.51288 0.26165 0.51362 0.28829 0.49826 0.21265 0.49360 0.21265 0.50031 0.23216 0.51177 0.24749 0.50240 0.25022 0.50528 0.24732 0.50481 0.24905 0.50967 0.22496 0.50887 0.21005 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 36 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.089412 -0.280514 -0.319941 -0.250385 -0.438056 -0.403644 -0.038413 -0.436183 -0.464886 0.054059 -0.451171 -0.479419 0.306848 0.286413 -0.336851 -0.762099 -0.547651 0.263324 0.204861 0.253843 0.224471 0.211279 0.241257 0.211809 0.238431 0.225465 0.198083 0.289087 0.293748 0.267531 0.240743 0.247380 0.247395 0.246140 0.265370 0.281087 0.00000 2.90002139e-02 -9.76888643e-01 4.69943157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0737 -2.4830 1.1945 2.7564 -118.6581 -113.4539 -107.2005 -10.0938 7.9712 7.1914 -5.5539 -0.3497 5.9037 -10.0938 7.9712 7.1914 93.9855 38.7774 9.5881 97.7912 -2.3701 -22.3132 46.8665 11.2131 6.8393 0.4250 -9217.7429 -1168.5930 -661.7380 -914.2184 460.9276 -237.1807 12.8489 121.5257 3.0768 -1846.1430 -1625.2024 -299.9231 145.9845 14.0422 -84.8563 0 -1224.8001944 8.897E-9 4.974E-6 -4.1292206,-0.2600118,4.3892324,-7.5045196,5.9264032,5.3466642 C01 [X(C11H19Cl1N2O3)] 0.0290002 -0.9768886 0.4699432 @ -0.000001611 -0.000007226 0.000007131 -0.000006903 -0.000001232 0.000012859 0.000003067 -0.000002633 -0.000000927 -0.000007837 -0.000015949 0.000003863 0.000001048 0.000004690 0.000000721 -0.000008629 -0.000012366 -0.000004329 -0.000001479 0.000002777 -0.000012664 -0.000002204 -0.000001845 -0.000001409 -0.000001227 0.000001210 0.000003555 0.000000975 -0.000002163 -0.000006930 0.000000203 0.000001468 -0.000003279 0.000002432 -0.000004512 0.000001559 0.000006399 0.000010864 0.000002729 0.000014323 0.000018472 -0.000009992 -0.000000863 -0.000006506 0.000003355 0.000002122 -0.000005539 0.000001808 -0.000000165 0.000018330 -0.000006700 0.000001795 0.000002875 0.000001410 0.000000834 -0.000000108 -0.000000837 0.000001016 -0.000001968 -0.000000807 -0.000000264 0.000002864 -0.000000609 0.000000345 0.000001022 -0.000002551 -0.000000038 0.000002273 0.000000446 -0.000000946 -0.000001468 0.000001160 -0.000001610 -0.000000770 -0.000000109 -0.000000730 0.000003491 -0.000000986 -0.000000317 0.000002532 -0.000000072 -0.000001816 -0.000001485 0.000000417 0.000000054 0.000002287 0.000005143 0.000001835 -0.000001944 -0.000000840 -0.000000940 -0.000001298 0.000000210 -0.000000980 -0.000002019 0.000002690 -0.000000669 -0.000000353 0.000001869 -0.000000450 -0.000001145 0.000001816 0.000000668 -0.000002627 0.000001473 0.000002564 0.000000000 -0.000001172 243.58229999999986 AuxInfo=1/0/N:16,8,9,11,12,17,15,14,7,10,13,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:8.3,11.3,15.1,16.1/rA:36ClOO1O1NNCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5s6;s2s4;s6;s14;s1s15;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000271801 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C11H19ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.58229999999986 0 1 AuxInfo=1/0/N:16,8,9,11,12,17,15,14,7,10,13,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:8.3,11.3,15.1,16.1/rA:36ClOO1O1NNCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5s6;s2s4;s6;s14;s1s15;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16347.inp" -scrdir="/scratch/" chk=000271801-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 000271801 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000342 0.000053 0.072512 0.024671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.849360e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1320.5645187357 216 496 216 70 70 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 36 36 36 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 0 243.58229999999986 AuxInfo=1/0/N:16,8,9,11,12,17,15,14,7,10,13,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:8.3,11.3,15.1,16.1/rA:36ClOO1O1NNCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5s6;s2s4;s6;s14;s1s15;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.230119 0.000000 5.175001 6.656836 0.000000 11.164323 2.336480 7.769926 0.000000 5.222869 4.751070 2.337496 6.321244 0.000000 3.236102 6.603583 2.344333 8.252770 2.356346 0.000000 6.612652 4.340130 2.844191 5.534289 1.479565 3.739509 0.000000 7.612178 3.856572 3.334670 4.530440 2.516214 4.471904 1.554069 0.000000 7.309468 3.821201 4.299430 5.190539 2.478674 4.795111 1.548289 2.549759 0.000000 8.629034 1.502090 5.494634 2.783693 3.704778 5.820490 2.985790 2.532124 2.534088 0.000000 8.041318 2.489564 4.469363 3.347172 3.127880 4.982994 2.573385 1.547340 2.981698 1.538767 0.000000 7.778082 2.428131 5.245018 4.184547 3.117743 5.296825 2.581889 2.988369 1.552006 1.534872 2.552869 0.000000 4.472350 5.948471 1.273739 7.382922 1.390589 1.401694 2.497818 3.249170 3.763123 4.930168 4.055021 4.496859 0.000000 10.516338 1.399962 7.658198 1.252675 5.956171 7.785379 5.406398 4.620419 4.961529 2.473045 3.224459 3.686415 7.078340 0.000000 2.820954 7.964933 2.832590 9.506189 3.717190 1.461294 4.981809 5.594607 6.153695 7.181076 6.206192 6.735935 2.487137 9.087907 0.000000 11.155314 2.395570 8.811603 2.468611 7.021668 8.635477 6.681355 5.970186 6.200101 3.796097 4.483769 4.777597 8.117061 1.513869 9.917754 0.000000 1.905302 9.072549 3.776162 10.732922 4.609027 2.500554 5.853287 6.726569 6.863255 8.248290 7.433171 7.578672 3.483349 10.279065 1.529691 11.110932 0.000000 6.702421 5.372927 2.545652 6.369061 2.081783 3.964894 1.105214 2.168984 2.185057 3.953481 3.508115 3.527423 2.620165 6.371408 5.011252 7.703229 5.729451 0.000000 8.561980 4.213326 4.021951 4.405051 3.445676 5.457028 2.174560 1.108994 2.832210 2.814242 2.187053 3.401025 4.152860 4.762571 6.523919 6.221579 7.592743 2.432692 0.000000 7.369949 4.672134 2.768511 5.230141 2.713585 4.149082 2.178331 1.103974 3.499029 3.497085 2.194968 3.988676 2.955208 5.354475 5.058455 6.631080 6.293070 2.508268 1.777990 0.000000 6.849496 4.616337 4.513734 6.177395 2.675985 4.743942 2.189703 3.511688 1.106241 3.496190 3.985615 2.194829 3.876687 5.842272 6.083465 6.971724 6.561269 2.552140 3.840238 4.340182 0.000000 8.280305 4.175088 4.878195 5.103122 3.411582 5.731579 2.162028 2.820434 1.107319 2.809621 3.391328 2.179153 4.577573 5.103266 7.024795 6.448088 7.716031 2.440621 2.651279 3.819548 1.778003 0.000000 9.533909 2.119889 6.026045 2.425795 4.446943 6.669200 3.419609 2.828549 2.851710 1.107741 2.176834 2.191518 5.639856 2.570076 7.997286 4.035390 9.043337 4.191394 2.658813 3.837040 3.859860 2.678085 0.000000 7.304744 2.676745 4.305395 3.989939 2.849616 4.338417 2.859623 2.188721 3.386472 2.169084 1.107696 2.822873 3.674598 3.573905 5.559380 4.555966 6.832307 3.868567 3.102858 2.518285 4.211747 4.065934 3.083694 0.000000 8.917242 2.764646 5.137615 2.850700 4.125135 5.799028 3.528502 2.189881 3.980907 2.176253 1.104531 3.503073 4.885308 3.003864 6.908617 4.250771 8.225943 4.336321 2.504906 2.547198 5.028495 4.210722 2.474874 1.785324 0.000000 8.512201 2.682520 6.254221 4.344990 4.109546 6.252712 3.532550 3.981510 2.193373 2.175879 3.505922 1.105208 5.499535 3.810177 7.703649 4.776175 8.446132 4.353574 4.210450 5.027050 2.541753 2.492061 2.496390 3.829335 4.332711 0.000000 7.035949 2.592586 5.175136 4.720551 2.882354 4.746698 2.907620 3.429230 2.211044 2.162658 2.838211 1.109245 4.216046 3.985152 6.203480 4.823632 7.034801 3.926876 4.105399 4.254126 2.535823 3.109723 3.090256 2.657461 3.832790 1.772760 0.000000 5.066609 4.369979 3.244816 6.230472 1.020602 2.532900 2.161129 3.103277 2.612560 3.579892 3.251227 2.809767 2.099872 5.673463 3.992529 6.581255 4.828309 2.950443 4.069310 3.440517 2.677631 3.688127 4.477308 2.758661 4.296934 3.732338 2.241738 0.000000 2.916461 6.399886 3.254896 8.259628 2.554054 1.021516 4.030902 4.865757 4.806509 5.779174 5.139959 5.106934 2.118182 7.651861 2.133868 8.378382 2.842134 4.424041 5.890451 4.724917 4.640473 5.835884 6.712041 4.392743 6.023499 5.977021 4.387692 2.314259 0.000000 3.802582 8.177222 2.317919 9.492372 3.879795 2.067135 4.912489 5.367080 6.251079 7.270871 6.165516 6.968365 2.502962 9.215245 1.107193 10.151124 2.150664 4.780113 6.195909 4.676818 6.292449 7.001916 7.983886 5.652421 6.771923 7.981875 6.587889 4.397040 2.985032 0.000000 2.998053 8.202690 3.679156 9.749518 4.391718 2.120004 5.705204 6.139906 6.865110 7.584254 6.544850 7.251300 3.270809 9.272086 1.106208 9.972822 2.169113 5.871903 7.127971 5.549602 6.862594 7.782611 8.466347 5.768116 7.158142 8.233467 6.619843 4.519648 2.523060 1.794724 0.000000 10.956677 2.865901 8.742398 3.015758 7.081090 8.455405 6.902185 6.100260 6.639132 4.220015 4.560896 5.255823 8.046064 2.149691 9.651019 1.105612 10.910873 7.944832 6.471679 6.602401 7.427082 6.998528 4.617598 4.438784 4.227683 5.439919 5.145810 6.634649 8.210172 9.888965 9.591704 0.000000 10.898727 2.507053 9.002513 3.292618 7.027964 8.604969 6.801288 6.328256 6.156911 3.990851 4.870790 4.639047 8.185889 2.168063 9.931729 1.101087 11.029149 7.852772 6.661015 7.057030 6.785149 6.488739 4.354970 4.826883 4.869188 4.484000 4.547180 6.455978 8.227188 10.273477 9.993064 1.783863 0.000000 12.243687 3.303994 9.732432 2.659410 7.996450 9.678500 7.539144 6.750132 7.008492 4.589596 5.315809 5.629396 9.100888 2.150624 10.956289 1.100413 12.163885 8.517038 6.863244 7.420095 7.806317 7.124722 4.606190 5.513732 4.954342 5.522784 5.794897 7.603970 9.450952 11.146755 11.020658 1.787776 1.809911 0.000000 2.433755 10.061088 4.499165 11.656291 5.617540 3.457870 6.819191 7.600936 7.900264 9.239344 8.339106 8.634226 4.404584 11.231169 2.197450 12.052805 1.100354 6.633542 8.443328 7.064431 7.624032 8.721788 10.022760 7.730583 9.067587 9.522531 8.097918 5.880293 3.850914 2.532075 2.511837 11.799253 12.004059 13.103113 0.000000 2.436500 9.079893 3.568707 10.713659 4.428650 2.758728 5.523338 6.557176 6.460362 8.130888 7.419170 7.354230 3.387884 10.314615 2.198176 11.242751 1.099249 5.241921 7.325204 6.212318 6.060613 7.232292 8.842686 6.951899 8.269974 8.167048 6.920897 4.750085 3.141310 2.545860 3.102342 11.146328 11.149823 12.274765 1.817890 0.000000 C11H19ClN2O3 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 0 243.58229999999986 AuxInfo=1/0/N:16,8,9,11,12,17,15,14,7,10,13,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:8.3,11.3,15.1,16.1/rA:36ClOO1O1NNCCCCCCC3C3CCCHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s7;s7;s2;s8s10;s9s10;s3s5s6;s2s4;s6;s14;s1s15;s7;s8;s8;s9;s9;s10;s11;s11;s12;s12;s5;s6;s15;s15;s16;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8356043 0.1306298 0.1240986 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= 10440 NPrTT= 51773 LenC2= 8824 LenP2D= 27987. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.61D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 202 202 202 202 202 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1224.39005329107 -1224.20818303015 0.181870260919 -1224.62479307078 -0.416610040624 -1224.65415394205 -0.029360871276 -1224.78137470763 -0.127220765582 -1224.79664998769 -0.015275280055 -1224.79956529308 -0.002915305392 -1224.79986877854 -0.000303485460 -1224.79989242165 -0.000023643108 -1224.80023816034 -0.000345738690 -1224.80023850990 -0.000000349562 -1224.80023868991 -0.000000180005 -1224.80023886946 -0.000000179552 -1224.80023892052 -0.000000051065 -1224.80023892374 -0.000000003219 -1224.80023892395 -0.000000000206 -1224.80023892401 -0.000000000059 -1224.80023892403 -0.000000000028 -1224.80023892 18 1.219832141420e+03 -5.520241919481e+03 1.755045020401e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754458. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 1.76D+02 4.83D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 8.05D+01 2.96D+00. 108 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.64D-01 4.11D-02. 108 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 1.36D-04 8.72D-04. 62 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 9.24D-09 7.79D-06. 3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 3.44D-13 6.13D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 497 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.599 0.713 144.575 -0.365 7.103 121.343 242.914 17.580 274.230 0.151 32.248 197.531 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2214.600S 2018-03-15T12:03:25.000+01:00 -100.69187 -18.80264 -18.75912 -18.72341 -14.02332 -14.02058 -10.03021 -10.02260 -9.96264 -9.96059 -9.94803 -9.94245 -9.91046 -9.91028 -9.90900 -9.89842 -9.89528 -9.17055 -6.99598 -6.98305 -6.98255 -1.00388 -0.95302 -0.92797 -0.85237 -0.83839 -0.77056 -0.75789 -0.70099 -0.68371 -0.67897 -0.66097 -0.59004 -0.57047 -0.56367 -0.54399 -0.52016 -0.51133 -0.50369 -0.45889 -0.44194 -0.43525 -0.42516 -0.41822 -0.40726 -0.40586 -0.40030 -0.39838 -0.37933 -0.37456 -0.36860 -0.35876 -0.35598 -0.34748 -0.34577 -0.34304 -0.32924 -0.32716 -0.31847 -0.31030 -0.29311 -0.28691 -0.28306 -0.26295 -0.25823 -0.25090 -0.22624 -0.21750 -0.20917 -0.20691 -0.04506 -0.03539 0.00861 0.03270 0.04960 0.07737 0.08541 0.09768 0.09879 0.10092 0.10820 0.11051 0.11671 0.12148 0.12560 0.12976 0.13518 0.14554 0.15408 0.15918 0.16095 0.16359 0.16780 0.17323 0.17561 0.18005 0.18441 0.19226 0.19656 0.20874 0.21034 0.21471 0.22371 0.23152 0.24177 0.24694 0.24784 0.25877 0.26145 0.26435 0.27191 0.28551 0.29124 0.29521 0.30416 0.31579 0.32449 0.33230 0.34092 0.35264 0.36070 0.37457 0.37907 0.38577 0.38914 0.39718 0.40250 0.41021 0.43701 0.45659 0.46009 0.46960 0.48362 0.49117 0.50236 0.50937 0.51644 0.53056 0.56957 0.57851 0.58248 0.59931 0.61248 0.64044 0.66412 0.66909 0.68446 0.69105 0.70890 0.72375 0.73595 0.74632 0.78859 0.79845 0.80967 0.81662 0.84049 0.84114 0.85854 0.86113 0.87727 0.88834 0.90379 0.91603 0.94507 0.96193 0.97991 0.99026 1.01750 1.02035 1.03874 1.06826 1.07370 1.07592 1.07653 1.10118 1.11026 1.11937 1.12860 1.13446 1.16677 1.18794 1.19665 1.22348 1.22971 1.25731 1.29499 1.32686 1.36111 1.42079 1.44391 1.51429 1.64199 1.70335 1.76800 5.89753 5.90798 5.92027 8.63497 22.36890 22.37647 22.45736 22.47740 22.56729 22.59328 22.60328 22.60936 22.64866 22.65486 22.68661 31.47329 31.51648 41.52237 41.53066 41.56409 217.50552 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 36 Cl O O O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.089432 -0.280558 -0.319941 -0.250407 -0.437996 -0.403736 -0.038742 -0.435826 -0.464812 0.054086 -0.451319 -0.479146 0.306893 0.286435 -0.336801 -0.762083 -0.547595 0.263339 0.204785 0.253806 0.224446 0.211283 0.241188 0.211812 0.238444 0.225433 0.198021 0.289076 0.293769 0.267498 0.240733 0.247379 0.247388 0.246133 0.265368 0.281078 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 Cl O O O N N C C C C C C C C C C C -0.089432 -0.280558 -0.319941 -0.250407 -0.148920 -0.109967 0.224597 0.022765 -0.029083 0.295274 -0.001062 -0.055692 0.306893 0.286435 0.171430 -0.021183 -0.001148 0.00000 3.51511242e-02 9.71114711e-01 4.81192711e-01 1.84599137e+02 7.13036100e-01 1.44574791e+02 -3.65036648e-01 7.10312828e+00 1.21343097e+02 -3.6911 0.0014 0.0018 0.0028 5.3807 10.2330 18.8652 26.2699 36.7423 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4940 25.8583 36.7355 43.7877 63.5098 70.4669 73.7503 94.5647 100.4217 119.1516 168.0215 197.5363 227.7555 235.5424 285.5382 312.9344 329.1340 339.3199 354.3964 387.3831 432.6420 436.3011 466.8238 480.5970 502.4300 532.9204 568.5644 594.6533 617.8513 654.1087 698.5689 714.9508 778.6889 808.5605 821.8308 841.2512 866.7361 905.0732 931.0343 937.3781 949.4377 982.7702 991.8337 1000.6151 1004.9888 1040.3387 1043.3297 1056.8852 1085.2503 1088.1232 1130.1046 1143.0794 1154.6404 1182.6306 1196.2902 1201.5386 1217.4796 1240.0186 1245.8895 1257.0191 1294.4838 1298.8022 1302.6108 1312.8621 1327.8736 1336.8305 1349.9229 1360.3688 1365.0657 1373.7115 1385.0204 1435.8106 1439.5525 1452.3937 1453.9423 1456.8175 1457.4657 1464.8760 1469.1709 1480.8686 1504.6046 1623.2561 1644.0605 2977.7234 2984.8258 2991.6579 2992.2827 2995.3254 3005.5685 3011.0693 3032.6328 3047.5730 3053.3047 3055.4630 3063.6151 3064.3224 3068.3104 3099.0300 3139.3388 3153.3202 3544.8063 3552.6823 6.4520 5.5355 6.4534 6.3423 6.1741 1.0614 4.6357 3.2578 3.3180 4.6136 5.8530 2.5619 3.1598 4.8473 2.2464 2.4064 2.8586 2.0929 1.8476 2.8766 2.1489 2.5483 3.0160 3.4323 2.9074 1.3761 3.2064 4.1485 4.8745 3.0629 3.8716 8.2012 1.4918 2.7622 2.6106 3.2728 2.4755 2.2588 1.9678 2.4701 2.2573 2.5019 2.3182 2.2014 1.9707 1.8946 1.6504 2.1985 1.1659 1.6425 2.3600 1.9251 1.6790 1.7958 1.5436 3.2323 1.3752 1.4033 1.4292 1.3420 1.3402 1.2305 1.2747 1.5467 1.5266 1.4069 1.5143 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